2
H2  -> Hydrogen @ BP86/TZVP
H    -0.220489416    0.39259259    0.00
H    -0.972103184    0.39259259    0.00
2
H2  -> Hydrogen @ B3LYP-GD3BJ def2tzvp
H      0.3228273393      -0.0698324      0.0
H      -0.4211513793      -0.0698324      0.0
5
CH4  -> Methane @ BP86/TZVP
C    0.49629631    0.170370326    0.00
H    0.8621285815    -0.8643995071    -0.0000008858
H    0.8621481201    0.6877480789    0.896133122
H    0.8621466736    0.6877491018    -0.896133122
H    -0.6012381351    0.1703836304    0.0000008858
5
CH4  -> Methane @ B3LYP-GD3BJ def2tzvp
C      0.49629631      0.170370326      0.
H      0.8593345794      -0.8564965709      -0.000000879
H      0.8593539687      0.6837966656      0.8892890078
H      0.8593525333      0.6837976805      -0.8892890078
H      -0.5928558414      0.1703835288      0.000000879
17
C4H12Si  -> Tetramethylsilane @ BP86/TZVP
Si    0.0    -0.0000000002    -0.0000000018
C    -0.0000000003    -0.0000000008    1.9045854413
H    0.889917807    -0.5137942867    2.3015541274
H    -0.0000000002    1.0275885704    2.3015541277
H    -0.8899178078    -0.5137942864    2.3015541271
C    -0.0000000002    -1.7956603762    -0.6348618167
H    0.0    -1.8273965186    -1.7360045081
H    0.8899178071    -2.3411908048    -0.2827748141
H    -0.8899178077    -2.3411908046    -0.2827748144
C    1.5550875026    0.8978301879    -0.6348618156
H    1.5825718086    0.9136982596    -1.736004507
H    1.5825718085    1.9412868304    -0.2827748127
H    2.4724896157    0.3999039734    -0.282774813
C    -1.5550875021    0.8978301883    -0.6348618161
H    -2.4724896155    0.3999039741    -0.2827748138
H    -1.5825718079    1.9412868309    -0.2827748131
H    -1.5825718078    0.91369826    -1.7360045075
17
C4H12Si  -> Tetramethylsilane @ B3LYP-GD3BJ def2tzvp
Si    0.    -0.0000000002    -0.0000000018
C    -0.0000000003    -0.0000000008    1.8813521981
H    0.8829604197    -0.5097774373    2.2738951487
H    -0.0000000002    1.0195548715    2.273895149
H    -0.8829604205    -0.5097774371    2.2738951484
C    -0.0000000001    -1.7737558644    -0.6271174023
H    0.    -1.803997283    -1.7192106047
H    0.8829604198    -2.3137747198    -0.2773422765
H    -0.8829604203    -2.3137747196    -0.2773422768
C    1.5361176389    0.886877932    -0.6271174012
H    1.5623074761    0.9019986418    -1.7192106035
H    1.562307476    1.9215535138    -0.277342275
H    2.4452678959    0.392221205    -0.2773422754
C    -1.5361176385    0.8868779324    -0.6271174017
H    -2.4452678957    0.3922212057    -0.2773422761
H    -1.5623074755    1.9215535142    -0.2773422755
H    -1.5623074754    0.9019986422    -1.719210604
10
C2H7N  -> Dimethylamin @ BP86/TZVP
N    0.7324488926    0.0673670592    -0.1101082673
H    1.7020667158    0.0686637551    -0.4328465074
C    0.5374402651    -1.0118150969    0.8559023498
H    1.277724554    -0.924673623    1.6647716308
H    -0.4620527535    -0.9180783526    1.3107696173
H    0.6109049304    -2.0349388337    0.422370717
C    -0.1674101095    -0.0274759042    -1.2577741248
H    -1.2060397592    0.1212503888    -0.9204128978
H    0.0633924141    0.7714089477    -1.9777766284
H    -0.1279185331    -1.003381826    -1.7927174471
4
BH3 --> Borane @ B3LYP-GD3BJ def2tzvp
B      0.0      0.0      0.0
H      -0.0000000018      1.1892203861      0.0
H      -1.0298950642      -0.5946101946
11
CH8BN  -> methylaminborane @ B3LYP-GD3BJ def2tzvp
N      -1.8845854111      0.0710904816      0.0029550605
H      -1.9211510602      0.1374682705      -1.0106642279
B      -0.3081087186      0.1047500593      0.4624050872
H      -0.3289686035      0.0757475654      1.6718326673
H      0.1880631868      -0.8817008967      -0.0322952509
H      0.1315442693      1.1391832197      0.0146081263
C      -2.6239601654      -1.128822287      0.4527882891
H      -2.5748812542      -1.1699806943      1.5380864074
H      -3.663835511      -1.1070808625      0.1246257887
H      -2.1229834399      -2.005998979      0.0508538346
H      -2.3373296823      0.9079442831      0.3605440777
11
CH8BN  ->  TS dehyd. methylaminborane  @ B3LYP-GD3BJ def2tzvp
N      -1.8328854583      -0.5047687122      -0.0924692798
H      -2.9408813981      -0.4311460655      -0.9381132005
B      -3.329368908      -0.573037962      0.379320479
H      -3.6974611654      -1.6664756161      0.68669043
H      -3.7095741426      0.373287159      1.0023288784
H      -3.9188103885      -0.3830913053      -0.8492098305
C      -1.0540454053      0.6926092292      0.1739364422
H      -0.8881776054      0.8531041417      1.2460005537
H      -0.0862980643      0.646395255      -0.328848872
H      -1.5861731798      1.5656936474      -0.2078964658
H      -1.3165272243      -1.3647026912      -0.0010887248
14
C2H10BN -> Dimethylaminborane @ BP86/TZVP
N    0.3794506663    -0.0087592815    -0.1758983638
H    1.1569615791    0.6594175311    -0.1154049205
B    -0.991562958    0.89944342    -0.2016083857
H    -1.9090114781    0.0963632157    -0.2733259642
H    -0.9846743465    1.5310992831    0.8424457357
H    -0.89459061    1.6096776992    -1.189126511
C    0.4454900089    -0.8880873604    1.0242708958
H    -0.4170799967    -1.5656479758    0.9934813232
H    1.380585533    -1.4693390069    1.0406235076
H    0.3673842902    -0.2619361602    1.9203766544
C    0.5546113439    -0.7929774985    -1.4297749028
H    0.5541281625    -0.0992360833    -2.2782389458
H    1.489436149    -1.374493148    -1.4080425741
H    -0.3049982836    -1.4678944044    -1.5280067089
14
C2H10BN -> Dimethylaminborane @ B3LYP-GD3BJ def2tzvp
N      0.3421221382      -0.0052426567      0.0
H      1.3588922026      -0.0164490311      0.0
B      -0.1166528786      -1.5790228475      -0.0000000002
H      -1.3273986993      -1.5575266344      -0.0000000002
H      0.3528030473      -2.0529359754      -1.0095196588
H      0.3528030473      -2.0529359757      1.0095196583
C      -0.1018254139      0.7005968621      -1.2219750039
H      -1.1885187694      0.6653913866      -1.2560942938
H      0.2355869997      1.7386225667      -1.2182082566
H      0.2919556699      0.1783045198      -2.0895014849
C      -0.1018254139      0.7005968618      1.221975004
H      0.2919556699      0.1783045193      2.089501485
H      0.2355869997      1.7386225664      1.2182082571
H      -1.1885187694      0.6653913863      1.256094294
14
C2H10BN -> TS dehyd. Dimethylaminborane  @ B3LYP-GD3BJ def2tzvp
N      -0.3408843016      0.00689646      0.0045806733
H      -1.4349141877      0.0074343974      0.9079944765
B      -1.8543509015      0.0080209703      -0.4102187521
H      -2.2548150432      1.0377137949      -0.8624846118
H      -2.2562116932      -1.0208854348      -0.8630374933
H      -2.4025035814      0.0080555881      0.8642900095
C      0.4066677882      -1.2138486519      -0.2301429582
H      0.6279514472      -1.3587712336      -1.2973057543
H      1.3536717469      -1.1956768301      0.3161704963
H      -0.1680652381      -2.0746565476      0.1101402784
C      0.4083583136      1.2266991073      -0.229648882
H      -0.1651739652      2.0881657707      0.1109897597
H      0.6298382314      1.3717475455      -1.2967539136
H      1.3553421647      1.2069939638      0.3166496717
9
CH6BN  -> MeHN=BH2  @ B3LYP-GD3BJ def2tzvp
N      -0.7271364      -0.3997378812      0.0270576458
B      -0.7271364      -0.4335795639      1.4115801044
H      -0.7271364      0.5960257893      2.0165918578
H      -0.7271364      -1.492027785      1.9622320707
C      -0.7271364      0.7811388959      -0.8209553596
H      0.1581137734      0.8117665369      -1.46176264
H      -1.6123865734      0.8117665369      -1.46176264
H      -0.7271364      1.6689275863      -0.1913320487
H      -0.7271364      -1.2679492453      -0.4875700104
12
C2H8BN  -> Me2N=BH2 in C2v symmetry @ BP86/TZVP
N    0.0    0.0    -0.1757240251
B    0.0    0.0    -1.57512371
H    0.0    -1.0544394978    -2.1562004549
H    0.0    1.0544394978    -2.1562004549
C    0.0    1.2215088385    0.63072472
H    0.8918964042    1.2626755209    1.280771838
H    0.0    2.097271639    -0.0287940735
H    -0.8918964042    1.2626755209    1.280771838
C    0.0    -1.2215088385    0.63072472
H    0.8918964042    -1.2626755209    1.280771838
H    -0.8918964042    -1.2626755209    1.280771838
H    0.0    -2.097271639    -0.0287940735
12
C2H8BN  -> Me2N=BH2 in C2v symmetry @ B3LYP-GD3BJ def2tzvp
N      0.0      0.0      0.1520809089
B      0.0      0.0      1.5389016787
H      0.0      1.0434080613      2.1175844077
H      0.0      -1.0434080613      2.1175844077
C      0.0      -1.2134779769      -0.6503013474
H      0.8838247263      -1.2521511273      -1.2954073226
H      0.      -2.0849100573      -0.0007887088
H      -0.8838247263      -1.2521511273      -1.2954073226
C      0.0      1.2134779769      -0.6503013474
H      0.8838247263      1.2521511273      -1.2954073226
H      -0.8838247263      1.2521511273      -1.2954073226
H      0.0      2.0849100573      -0.0007887088
26
C4H18B2N2  -> linear diborazane isomer 1 @ BP86/TZVP
N    -1.2102986197    -0.0305293071    -0.0108864908
C    -1.6051265605    1.401337949    0.1317157931
C    -2.3154133328    -0.7342501053    -0.7273610777
H    -2.5261786253    1.4681007532    0.7292692479
H    -1.7611270879    1.8568123025    -0.8579950178
H    -0.817707712    1.9496269201    0.6648385057
B    0.1111678146    -0.2066858182    -0.898955011
B    -1.0483476571    -0.68951476    1.4670647381
H    -3.2582814831    -0.5768770204    -0.1834685119
H    -2.4085078262    -0.3495741118    -1.7558879721
H    -2.0904164351    -1.8061310634    -0.7570035073
N    1.4064194644    -0.0153876856    0.0801454073
H    0.1486307503    -1.3407718614    -1.3212711861
H    0.1660130043    0.640176245    -1.7727204693
H    -0.6557450082    -1.8376946764    1.3257611857
H    -2.1242319645    -0.6183779939    2.0359696757
H    -0.2234827577    -0.006545152    2.0972090303
C    2.0968082772    1.2967099755    -0.0557171773
C    2.3737274806    -1.1440516558    -0.0292540242
H    0.9708264013    -0.066820582    1.0348232247
H    2.5169839003    1.3754695577    -1.0666194568
H    2.9013437428    1.3876604112    0.6896112251
H    1.3715683359    2.1060036909    0.0856735292
H    2.7428014734    -1.2019892084    -1.0616585765
H    3.2181486729    -0.9895171147    0.659264282
H    1.850625752    -2.0737216887    0.2191306339
26
C4H18B2N2  -> linear diborazane isomer 2 @ BP86/TZVP
N    -1.2105975034    0.0234192165    -0.0131597227
C    -2.3192269159    0.7029526193    -0.7473435945
C    -1.5965258572    -1.4071491419    0.1629087638
H    -3.2617220741    0.5526896194    -0.200805147
H    -2.4087261723    0.2933028952    -1.7665042971
H    -2.1008529713    1.775202006    -0.8023077764
B    0.1108797438    0.1869143933    -0.9036546699
B    -1.0546567319    0.7182677238    1.4489300313
H    -2.5180842445    -1.4655765135    0.7605550513
H    -1.7480495239    -1.8870461748    -0.8158955091
H    -0.8064953932    -1.937517782    0.7101205093
N    1.4059627448    0.0268676915    0.0811473915
H    0.1721633809    -0.6798889053    -1.7571993338
H    0.141759819    1.3109756367    -1.3525074434
H    -0.2264127112    0.0555539235    2.0960547419
H    -2.1307872897    0.6539024747    2.0181649124
H    -0.6689562313    1.8651793156    1.2808456208
C    2.3668846728    1.1581340694    -0.0544772824
C    2.1040695249    -1.2841191695    -0.0220873614
H    0.9688853439    0.0988137445    1.0338235363
H    2.7365510438    1.1934377315    -1.0876872977
H    3.2115407114    1.0249745375    0.6382041381
H    1.8382406865    2.0904640232    0.1711641031
H    2.5266494118    -1.3846368538    -1.0300618278
H    2.9076959895    -1.352610295    0.7266188304
H    1.3831885466    -2.0939597858    0.1373076331
26
C4H18B2N2  -> linear diborazane isomer 2 @ B3LYP-GD3BJ def2tzvp
N    -1.2027194407    0.0294641911    -0.0110163228
C    -2.3100112368    0.6825719907    -0.7497957247
C    -1.5620650669    -1.3947823475    0.1775514684
H    -3.2464260299    0.5178657316    -0.2173551022
H    -2.3838493232    0.2726093627    -1.7596101674
H    -2.114986056    1.7493495934    -0.8070390897
B    0.1068682393    0.2021249766    -0.8893716292
B    -1.0610758475    0.7362738877    1.4408160882
H    -2.4739938344    -1.464209677    0.7704180055
H    -1.7070968252    -1.8817227145    -0.7877877773
H    -0.7707124289    -1.9049207058    0.7220462166
N    1.3966066915    0.0214422943    0.085241383
H    0.1675965422    -0.6453179395    -1.7466597043
H    0.1443369275    1.3196151032    -1.3218387987
H    -0.2552529591    0.0780453489    2.0964705599
H    -2.1397522817    0.6922961154    1.9841334768
H    -0.6630025006    1.866555783    1.2643687495
C    2.3563863193    1.1413382489    -0.0422083105
C    2.077878671    -1.2844400536    -0.0433388398
H    0.9821526592    0.0816727589    1.0288874087
H    2.7157240873    1.1867122062    -1.0686047298
H    3.1981571885    0.9943319749    0.6358996572
H    1.8407723788    2.0659617565    0.1982440218
H    2.4958938229    -1.3680686808    -1.0443479342
H    2.8746422865    -1.3720817171    0.6965582835
H    1.3573060166    -2.084140488    0.1004928117
26
C4H18B2N2  -> linear diborazane Intermediate1 @ B3LYP-GD3BJ def2tzvp
N      -2.3626488745      0.1641973764      0.0088202813
H      -1.9495814601      0.0814880616      0.9513123292
B      -1.0701065326      0.0175253412      -0.9677861794
H      -1.0995383796      -1.0885645709      -1.4291943661
H      -1.1350821874      0.8865673728      -1.8028358157
C      -3.0517802681      1.4688337561      -0.086199801
H      -3.4686857674      1.5764903374      -1.0853784696
H      -3.8502720826      1.531895456      0.6543480558
H      -2.3364223419      2.2688473574      0.080135671
C      -3.3152556404      -0.957696094      -0.1505440425
H      -2.7945073348      -1.8852712188      0.0663527061
H      -4.1593507929      -0.8339614726      0.52932879
H      -3.6721957816      -0.977975557      -1.1785909817
N      0.2368998126      0.1756556713      -0.0829246323
B      0.0975210572      -0.5700831271      1.349548457
H      -0.7138633953      0.0652247976      2.0207047542
H      -0.2926818027      -1.6979243902      1.1425952156
H      1.1749093422      -0.5332456899      1.8958999765
C      0.5867566436      1.5967226015      0.1436604809
H      1.4975471181      1.656366461      0.7393419873
H      0.7297313608      2.1099408004      -0.8082871471
H      -0.208487675      2.087160845      0.700428465
C      1.3496455398      -0.4505798551      -0.8366509447
H      1.1616612339      -1.516720442      -0.9222983544
H      1.4224775242      -0.0137145794      -1.8352038264
H      2.2840808042      -0.2938728186      -0.298351609
18
C2H12B2N2 -> cyclic dimethyl diborazane  C2h symmetry @ B3LYP-GD3BJ def2tzvp
C      0.1833373286      2.384398439      0.0
H      -0.0955329461      2.9495808186      -0.8908280333
H      -0.0955329461      2.9495808186      0.8908280333
H      1.2620748105      2.2465549936      0.0
C      -0.1833373286      -2.384398439      0.0
H      0.0955329461      -2.9495808186      -0.8908280333
H      0.0955329461      -2.9495808186      0.8908280333
H      -1.2620748105      -2.2465549936      0.0
B      0.0      0.0      1.1063361692
H      0.9264565127      0.4139937455      1.7520915164
B      0.0      0.0      -1.1063361692
H      -0.9264565127      -0.4139937455      -1.7520915164
N      -0.4629218432      1.064798513      0.0
N      0.4629218432      -1.064798513      0.0
H      -0.9264565127      -0.4139937455      1.7520915164
H      0.9264565127      0.4139937455      -1.7520915164
H      1.4668731474      -1.1912955732      0.0
H      -1.4668731474      1.1912955732      0.0
24
C4H16B2N2  -> cyclic dimethyl diborazane C2v symmetry @ BP86/TZVP
C    -0.0000000002    -2.1276621552    1.16057329
H    -0.8976953622    -2.7654740687    1.1218567391
H    0.8976953617    -2.7654740688    1.1218567392
H    -0.0000000003    -1.5690385023    2.102600521
C    0.0    -1.9350006867    -1.2511458003
H    0.8992493742    -2.5681247096    -1.3156611544
H    -0.8992493743    -2.5681247095    -1.3156611545
H    0.0000000001    -1.2371043452    -2.0958982003
C    -0.0000000001    2.1276621553    1.1605732899
H    0.8976953619    2.7654740688    1.121856739
H    -0.8976953621    2.7654740689    1.1218567389
H    -0.0000000002    1.5690385024    2.1026005209
C    0.0000000001    1.9350006866    -1.2511458004
H    -0.8992493742    2.5681247095    -1.3156611547
H    0.8992493744    2.5681247095    -1.3156611545
H    0.0000000001    1.2371043451    -2.0958982003
B    1.1087957101    0.0    0.1083561505
H    1.6617768559    0.0    1.1871554025
B    -1.1087957102    0.0    0.1083561503
H    -1.8561533527    0.0    -0.8479726103
N    -0.0000000001    -1.1767106606    0.0239400655
N    0.0    1.1767106607    0.0239400655
H    1.8561533527    -0.0000000001    -0.84797261
H    -1.6617768562    0.0000000001    1.1871554022
24
C4H16B2N2  -> cyclic dimethyl diborazane C2v symmetry @ B3LYP-GD3BJ def2tzvp
C      -2.16596336      1.6325642462      0.0137674185
H      -3.0555456933      2.2649162457      0.0581789833
H      -1.2763810267      2.2649162457      0.0581789833
H      -2.16596336      1.089252507      -0.9260224702
C      -2.16596336      1.4156309917      2.4083303011
H      -1.274892708      2.0428109787      2.4795639324
H      -3.057034012      2.0428109787      2.4795639324
H      -2.16596336      0.7159576114      3.2389759744
C      -2.16596336      -2.6108137462      0.0137674185
H      -1.2763810267      -3.2431657457      0.0581789833
H      -3.0555456933      -3.2431657457      0.0581789833
H      -2.16596336      -2.067502007      -0.9260224702
C      -2.16596336      -2.3938804917      2.4083303011
H      -3.057034012      -3.0210604787      2.4795639324
H      -1.274892708      -3.0210604787      2.4795639324
H      -2.16596336      -1.6942071114      3.2389759744
B      -1.0665659958      -0.48912475      1.0392344556
H      -0.5289011538      -0.48912475      -0.0344645595
B      -3.2653607242      -0.48912475      1.0392344556
H      -4.0165808428      -0.48912475      1.9781975675
N      -2.16596336      0.6785349834      1.1333754813
N      -2.16596336      -1.6567844834      1.1333754813
H      -0.3153458772      -0.48912475      1.9781975675
H      -3.8030255662      -0.48912475      -0.0344645595
18
C2H12B2N2  -> -> TS to cyclic diborazane @ B3LYP-GD3BJ def2tzvp
C      -1.3036714192      0.0213952732      -0.0211948051
H      -2.2367587405      0.0193088458      0.5500331764
H      -1.5470528152      -0.0411347569      -1.0843373325
H      -0.738052457      -0.8692887664      0.246735117
C      3.1092195523      2.4451571028      0.1711525895
H      3.3527085341      2.5080533358      1.2342471312
H      4.0422356887      2.4472928199      -0.4001979603
H      2.5433587153      3.3356232361      -0.0969816028
B      1.2273763283      1.2135350343      -1.0786538609
H      0.9578503284      0.1556314911      -1.5569924107
B      0.5784805135      1.2523229691      1.2289418258
H      0.8480683243      2.3099881272      1.7077923035
N      -0.4964333459      1.1980923298      0.2637348332
N      2.3021718919      1.2682235353      -0.1133067162
H      0.9326064617      2.2267870055      -1.6362604116
H      0.873152404      0.2387767397      1.786081448
H      -0.9554237852      2.0624792636      0.0221656381
H      2.7614308805      0.4040953342      0.1286254475
24
C4H16B2N2 -> TS to cyclic dimethyl diborazane @ B3LYP-GD3BJ def2tzvp
C      -0.7056409509      0.3521703444      0.0210114599
H      0.2117275015      0.319591005      -0.5779109478
H      -0.4245297495      0.3060930138      1.0769400103
H      -1.3054309604      -0.5236365996      -0.2130662726
C      -0.7056684805      2.7734779513      0.0209857858
H      -0.4245532373      2.8195807784      1.0769119972
H      0.2116960426      2.8060692224      -0.5779419579
H      -1.3054809853      3.6492662469      -0.2131043977
C      -5.0448398138      0.3521702906      -0.1360668081
H      -5.9622082453      0.3195928167      0.4628557463
H      -5.3259510744      0.3060898678      -1.1919952146
H      -4.4450498734      -0.523636022      0.0980134906
C      -5.0448119967      2.773477912      -0.1360483928
H      -5.325926997      2.8195777282      -1.1919748159
H      -5.962176654      2.8060709675      0.4628790654
H      -4.4449994593      3.6492668228      0.0980394196
B      -3.179618585      1.5627955508      1.0801025061
H      -2.8926969351      0.5282125171      1.5974759165
B      -2.5708618044      1.5627921799      -1.1951616806
H      -2.8577952501      2.5973566142      -1.7125663625
N      -1.4654585595      1.5628125636      -0.2570909102
N      -4.2850220745      1.5628132655      0.1420319498
H      -2.8926851287      2.5973614789      1.5975042034
H      -2.8577836091      0.5282076438      -1.7125319902
22
C2H16B2N2  -> TS1 dehydrogenation of 2MAB @ B3LYP-GD3BJ def2tzvp
N      -1.38680654    0.08245877    0.00000000
H      -2.20532954   -0.62164723   -0.01212300
B      -1.59909754    1.19887677    1.00901100
H      -3.18293354    2.49404877    0.33434400
H      -1.88948954    0.87517477    2.10298300
H      -1.07262954    2.22821077    0.74758000
C      -0.17646854   -0.72356723    0.35379400
H      -0.35145554   -1.17213623    1.32730800
H      -0.05747354   -1.51187923   -0.38636600
H       0.70886746   -0.09074823    0.37565100
N      -4.21255154   -0.11541123    0.90064800
H      -3.43720754    1.78999277    0.52316300
B      -3.65994154   -1.55584923    0.79825200
H      -3.10845154   -1.65799723   -0.33184900
H      -2.81133954   -1.73598623    1.66362200
H      -4.49940754   -2.43788323    0.81666900
C      -5.30910154    0.18559877   -0.00607700
H      -6.20506754   -0.42465523    0.17359300
H      -5.60562554    1.24077377    0.04580800
H      -4.99020254   -0.01820923   -1.03253000
H      -4.49962954    0.08682277    1.85186800
H      -1.28650854    0.43768877   -0.94824600
20
C2H14B2N2 -> Int1 dehydrogenation of 2MAB @ B3LYP-GD3BJ def2tzvp
N      0.3650514601      -0.8659037758      0.1931040309
H      0.6897491338      -1.4622380437      0.9602264111
B      1.5981361559      -0.7778571457      -0.8398824056
H      1.7229742958      -1.8836159208      -1.3006409584
H      1.3145619643      0.0600616083      -1.6614365871
C      -0.8809831155      -1.381384927      -0.4097074116
H      -0.6888978042      -2.3782029297      -0.7982924831
H      -1.6814879853      -1.4198612907      0.3278553168
H      -1.1687684481      -0.7336129735      -1.2347442183
N      2.8784106114      -0.3922642185      -0.0073542718
B      2.8512176848      -0.9029482464      1.5343920096
H      2.0811461518      -0.1717311279      2.134793354
H      2.4522697572      -2.057067269      1.5305376152
H      3.9726578551      -0.820014205      1.9771468841
C      3.2309248326      1.0428810823      -0.0786814135
H      4.1370925057      1.2304772891      0.4961662891
H      3.3690898634      1.3572469926      -1.1133788232
H      2.4238706012      1.6269076389      0.3615657913
H      3.6432387424      -0.9048450075      -0.434607565
H      0.1996574279      0.04146659      0.6217782855
20
C2H14B2N2 -> TS2 dehydrogenation of 2MAB @ B3LYP-GD3BJ def2tzvp
N      -1.2635785994      0.0687895081      -0.1018092292
H      -2.1338818353      -0.5443558114      1.3580445125
B      -2.4164852345      0.3332621546      -0.9336559761
H      -2.6861705568      1.4878168289      -1.1183773087
H      -2.6474451396      -0.4645406255      -1.7937932648
C      -0.4769469823      1.1151245048      0.5390054389
H      -1.1378399901      1.9341011454      0.819643809
H      0.0066357079      0.7478633501      1.4484335983
H      0.2982432185      1.5189857908      -0.1201168851
N      -4.1455601535      -0.0595835994      0.1397051825
B      -3.9691429772      -0.098788036      1.5951047338
H      -2.5423639705      -0.8053971226      1.990325982
H      -3.7696089863      0.9408368726      2.1430972662
H      -4.4460179484      -1.0106530521      2.2027435169
C      -4.8522151948      -1.1760739108      -0.5028189701
H      -5.8581627734      -1.3089230819      -0.097995857
H      -4.9154366635      -1.0120825256      -1.5773017065
H      -4.2896139835      -2.0940190561      -0.3356317131
H      -4.5166178422      0.8292634526      -0.1649495323
H      -0.7268506852      -0.7605354865      -0.3049400771
28
C4H20B2N2  -> TS1 dehydrogenation of 2DMAB @ B3LYP-GD3BJ def2tzvp
N      -2.5687194455      0.2018047122      0.1735352381
H      -3.3305543928      0.0980059178      -0.5619799925
B      -3.1434463946      -0.1416986682      1.5374611392
H      -4.4093651887      1.451418096      2.3117912024
H      -3.8431575087      -1.0854848637      1.6036725155
H      -2.5429897925      0.3016742124      2.459270476
C      -2.0314741126      1.5767211239      0.0431522177
H      -1.2056385941      1.7169799688      0.7379921672
H      -1.6930898236      1.7303891708      -0.9799643388
H      -2.8264413168      2.2830536129      0.2663158689
C      -1.5504727369      -0.8328847177      -0.1748251291
H      -2.0286319471      -1.8085322692      -0.1554196476
H      -1.1900336078      -0.6316472605      -1.1821643203
H      -0.7222473733      -0.795586493      0.5315905719
N      -5.5076084906      0.4060544825      -0.1125610855
H      -4.6560388135      1.1362127906      1.6537923377
B      -4.9925728816      -0.392823276      -1.3409884508
H      -4.0509469159      0.2557149754      -1.8475036436
H      -4.5722605186      -1.4826390531      -0.9698956728
H      -5.8243987045      -0.5286808795      -2.220666444
C      -5.9510684543      1.7462480026      -0.4439583084
H      -6.8647830893      1.7450815814      -1.0593647481
H      -6.1689548325      2.3317943748      0.460298339
H      -5.1780894004      2.2655181828      -1.0143158455
C      -6.5400388519      -0.2961236871      0.6267417318
H      -6.1999400261      -1.3023273987      0.8727523085
H      -6.7863973452      0.2265716126      1.5609193676
H      -7.4725443204      -0.3913393305      0.0484231456
26
C4H18B2N2  -> TS2 dehydrogenation of 2DMAB @ B3LYP-GD3BJ def2tzvp
N      -1.8088621745      1.0307102694      -0.521678069
H      -2.5149330999      1.0865028062      1.1877052564
B      -3.0478174943      0.6196086027      -1.1328797118
H      -3.5231448269      1.33841388      -1.9637526436
H      -3.2251363501      -0.559510105      -1.2058850191
C      -0.799124493      0.0637943524      -0.1184167994
H      -0.0229322228      -0.046668229      -0.8857887748
H      -0.302634204      0.3717969676      0.809134838
H      -1.2622232259      -0.9068248409      0.0444090443
C      -1.2693255927      2.3671945001      -0.7050422412
H      -2.0449137116      3.033058269      -1.0769295484
H      -0.8850426374      2.7740826471      0.2381080392
H      -0.4408838063      2.3692023395      -1.424552399
N      -4.6699834062      0.9964430242      0.1605230798
B      -4.3395158315      0.6033737151      1.5375098197
H      -2.7780877238      1.129281415      1.9272429356
H      -4.6325971465      1.3316398675      2.4394193179
H      -4.1743609305      -0.5574745268      1.7452177868
C      -5.674009621      0.1303839852      -0.4771052774
H      -6.6724657309      0.3167861703      -0.0683671969
H      -5.6941356694      0.3257170829      -1.5506690886
H      -5.4143447017      -0.9125890808      -0.3176741192
C      -5.0213924553      2.4124057002      -0.0064188006
H      -4.2276650184      3.0368318541      0.4015236127
H      -5.1338884278      2.6461261553      -1.0650700113
H      -5.9536210574      2.6550508987       0.5134566499
73
C29H38Cl2Si2Zr2  -> ZrClZrCl iso2 Cl inout @ B3LYP-GD3BJ def2tzvp
C      -0.818909593      -0.4434196764      1.1320634475
C      -0.7817753961      0.1301538926      -0.0359098943
C      -0.7677646586      0.7315850134      -1.1991512253
C      -1.2217039074      -3.4420956377      0.8789934916
H      -0.7269350263      -3.4022893797      -0.0924863679
H      -1.9278000912      -4.2766396026      0.8807853581
H      -0.4539126356      -3.6455426367      1.6275943725
C      -2.8956603871      -1.973872398      2.9591539922
H      -2.1717148431      -2.1852296895      3.744126665
H      -3.6034901093      -2.8067666151      2.9247100823
H      -3.4603723206      -1.0807647403      3.231218289
C      -3.4903082258      -1.5258211266      0.0499393371
H      -4.1168366698      -0.6980553511      0.3878922368
H      -4.1235222393      -2.4128002303      -0.0300007883
H      -3.1230012775      -1.2761883617      -0.942934961
C      -0.5669921192      3.7724402292      -0.8638916435
H      -0.0271476646      3.5784940117      0.065876154
H      -1.1390477609      4.6945590943      -0.733457629
H      0.1737874123      3.9533031064      -1.644099277
C      -3.1224477985      2.338635712      -0.0340829935
H      -3.8558048805      1.5666065082      -0.2723317118
H      -3.6340354752      3.3041883903      -0.0385145529
H      -2.7630742542      2.1499972525      0.9763764081
C      -2.4766362919      2.6537117859      -2.9669213295
H      -1.7531551994      2.6107821794      -3.7808660826
H      -2.9278983471      3.6490738448      -2.9790480029
H      -3.2681699897      1.9358128124      -3.1891203016
C      -0.7376648988      2.3086125563      3.1591849089
H      -0.7823626008      2.973731345      2.3122734171
C      0.2542622562      2.302471547      4.1660029505
H      1.1004371207      2.9660041872      4.2230565845
C      -0.0476000037      1.2645852      5.0716209603
H      0.5331585316      0.9814588242      5.9345354779
C      -1.2510662243      0.6508051631      4.643585685
H      -1.7314463729      -0.1875312491      5.1167686741
C      -1.6785382388      1.2991271587      3.4727794016
H      -2.5503553449      1.0525115644      2.8950536539
C      2.1258885657      0.5614214438      0.9396950471
H      1.6689912115      0.6829750939      -0.0227117696
C      2.5491722415      -0.6622232393      1.5030106874
H      2.4698366279      -1.6253533844      1.0288062032
C      3.0451621497      -0.3951575015      2.7954245774
H      3.4134606798      -1.1273441356      3.4935559115
C      2.9040636091      0.9858950031      3.0457039536
H      3.1934451917      1.4972539186      3.9491735169
C      2.3381875504      1.5816254849      1.8871604746
H      2.1180918347      2.6280961626      1.7529722912
C      -1.4950181765      -2.1047309261      -3.1001124233
H      -1.7639459835      -2.6891238942      -2.2364857596
C      -2.0486571361      -0.8626135815      -3.468874552
H      -2.8274499943      -0.3400014401      -2.944297924
C      -1.3744321951      -0.406376115      -4.6221997098
H      -1.5737737024      0.5112097927      -5.1505803693
C      -0.4240487695      -1.3973891541      -4.9884489972
H      0.2377296253      -1.3615456863      -5.8374771765
C      -0.5012125558      -2.4400383535      -4.0483018649
H      0.1179802739      -3.3207650886      -4.0246930944
C      1.1495643082      1.9276898764      -3.6745421964
H      0.4129016592      2.6962016141      -3.8330135857
C      1.5734916165      0.9752651164      -4.6249781475
H      1.2121372411      0.8906170409      -5.6355517102
C      2.5464413046      0.153180388      -4.016252773
H      3.0496521093      -0.6847148263      -4.471266495
C      2.749519241      0.6260990043      -2.6955853456
H      3.4161791424      0.1958730161      -1.968318953
C      1.890539422      1.7181200082      -2.4871060082
H      1.7959861367      2.2882815694      -1.5808953669
Cl      0.5806323918      -2.0021825243      4.059237193
Cl      1.5223984627      -2.1171841642      -1.5588843597
Si      -2.0851091507      -1.8225998232      1.2690813574
Si      -1.7111622339      2.3277204125      -1.2744782301
Zr      0.5307612742      0.1235995964      2.8625717606
Zr      0.3782584518      -0.3619341879      -2.8068191491
73
C29H38Cl2Si2Zr2  -> ZrClZrCl iso3 Cl outout @ B3LYP-GD3BJ def2tzvp
C      -0.5924380264      -1.2549557558      0.3543270716
C      -0.5764952578      1.2577218911      -0.3537335234
C      -0.5523366221      0.0011674422      0.0002568187
C      -0.6127644652      -2.6743083244      -2.3196681745
C      -0.5693885678      2.6764965899      2.3206201785
H      -0.3037584174      -1.7646056931      -2.835836916
H      -0.2713769736      1.7624154771      2.8355076329
H      -1.1666019848      -3.2934990757      -3.029667477
H      -1.1126332946      3.3029039056      3.032469656
H      0.2868741975      -3.2181969013      -2.0252723846
H      0.3367737661      3.2081450049      2.0238721717
C      -2.3221577769      -3.8899266142      -0.1372278051
C      -2.26827274      3.9161611401      0.143392932
H      -1.5237229358      -4.5344376111      0.227215076
H      -1.4621320899      4.549493832      -0.2236674912
H      -2.8275911553      -4.410823496      -0.9551175933
H      -2.7637447339      4.444003333      0.9629184805
H      -3.0551841974      -3.7519348564      0.6581811006
H      -3.005749793      3.788399532      -0.649602758
C      -3.1569219308      -1.2614068259      -1.3656400551
C      -3.1354622889      1.2991178784      1.3738677978
H      -3.8513882882      -1.1072663651      -0.5377197026
H      -3.8351072858      1.1555758285      0.5484176734
H      -3.6972593412      -1.7772981256      -2.1632901231
H      -3.6655329049      1.8216727455      2.1740720688
H      -2.8595943317      -0.2802256799      -1.7321265146
H      -2.8505495715      0.313476246      1.7382716008
C      -1.387723202      -1.2762736878      3.7618563251
C      -1.3821968672      1.2901742301      -3.7586237287
H      -1.5677246445      -0.2146636136      3.8136216918
H      -1.5771055961      0.2311690987      -3.809834557
C      -0.4931283741      -2.0126764685      4.5717276462
C      -0.4801413321      2.0141701813      -4.5714079766
H      0.1349782465      -1.6071494907      5.3466413516
H      0.1398447735      1.6000021315      -5.3482902907
C      -0.5521866804      -3.363102863      4.1747181168
C      -0.5192708129      3.3652806195      -4.1742818729
H      0.0333836418      -4.1734233664      4.5778646982
H      0.0762033655      4.1674104024      -4.5793004128
C      -1.5157603432      -3.4706771675      3.1412520805
C      -1.4779459597      3.4861593077      -3.1377293126
H      -1.7770806579      -4.3742970671      2.6202224614
H      -1.7251473153      4.3933056153      -2.615932362
C      -2.0359691116      -2.1882721648      2.8952080765
C      -2.0150237642      2.2110643279      -2.8899608373
H      -2.780150943      -1.9335231249      2.1623498115
H      -2.7602749846      1.9666541026      -2.1546710045
C      1.9169734611      -0.0511042237      1.8782182333
C      1.9114257533      0.0197091602      -1.8854724543
H      1.4926676939      0.7668905713      1.3234268084
H      1.4777155604      -0.7924025868      -1.3293154158
C      2.6585754847      -1.1323105374      1.3457710729
C      2.6694477781      1.0906579241      -1.3554504003
H      2.9142946924      -1.2833194707      0.3121624535
H      2.9304285747      1.2381892843      -0.3226497146
C      2.9958365899      -1.9959480225      2.4063538945
C      3.0151099833      1.9495967935      -2.4171482324
H      3.533193961      -2.9244226353      2.3164414548
H      3.5653972246      2.8706364118      -2.3290017917
C      2.44598476      -1.4688778799      3.5928212416
C      2.4543518473      1.4300694362      -3.6018419354
H      2.5323476576      -1.9029716569      4.5752033205
H      2.5435353188      1.8629398805      -4.5845088414
C      1.7847797032      -0.2574858365      3.2651768132
C      1.7776776221      0.2278444523      -3.2720270392
H      1.2810028508      0.3982237226      3.9552034156
H      1.2627597186      -0.4209041968      -3.9604083531
Cl      1.0529329306      -4.26197774      1.2332120053
Cl      1.1072975935      4.2419063379      -1.2376642477
Si      -1.6642753234      -2.2655309984      -0.8134668488
Si      -1.6307890345      2.2827306833      0.817362072
Zr      0.4370884807      -2.0985555212      2.1809957533
Zr      0.4587722756      2.0872201231      -2.1836429101
76
C30H41ClSi2Zr2 -> ZrClZrMe iso1 Me inin @ B3LYP-GD3BJ def2tzvp
C      -0.6397110122      0.2077375067      -0.0515410408
C      -2.892884861      1.5223481903      0.0417901699
C      -1.7658269009      0.8742384621      0.0028764669
C      -0.5892342356      -2.8705067983      0.2758351475
C      -2.9786701471      4.5869407803      0.3036069458
H      -1.5206772247      -2.9217088674      -0.290830538
H      -2.0897802298      4.6071943043      -0.3293221064
H      -0.6072893816      -3.6706205511      1.0203817684
H      -2.9007805337      5.4048396612      1.0245834442
H      0.2259816035      -3.0854296681      -0.4157203955
H      -3.8372684172      4.79387353      -0.335927833
C      1.3256536974      -1.1527330812      1.9086117128
C      -4.8631297348      2.863780058      1.9746123256
H      2.1283039808      -1.1204975889      1.1714498277
H      -5.6459691461      2.7525460981      1.2231626726
H      1.4765497225      -2.0440652725      2.522899799
H      -5.0663988393      3.778936392      2.5362653529
H      1.4402765432      -0.2843660189      2.5601316321
H      -4.9502441056      2.0258160728      2.6689695126
C      -1.623728208      -1.1110456804      2.5451627557
C      -1.8995813494      2.9086939463      2.611538415
H      -1.4588377986      -0.2115365586      3.1404834851
H      -1.9891086077      1.9882048052      3.1905353989
H      -1.5119655908      -1.9746529857      3.2052765886
H      -2.0696659085      3.7490014841      3.2893277903
H      -2.6540385871      -1.0872738352      2.1930662114
H      -0.8736842093      2.9764947146      2.2506992047
C      -4.4795784939      -1.5827991197      0.0373681016
C      0.8821232114      3.3140343483      -0.0373800143
H      -3.5617257216      -2.0829647458      0.29420138
H      -0.0376981786      3.8325631164      0.1706367963
C      -5.0870296407      -0.5426849351      0.7676038369
C      1.4298991748      2.2560052236      0.7156326435
H      -4.7202354177      -0.1145171339      1.6831088421
H      1.0079966397      1.83030701      1.6071544674
C      -6.2382625872      -0.1290536563      0.0632963495
C      2.6036665271      1.8192489368      0.066550824
H      -6.9207255845      0.6475582182      0.3677888288
H      3.2498234674      1.0235842641      0.3988002816
C      -6.3563129603      -0.9443555071      -1.0926815967
C      2.8010722119      2.6420954379      -1.0755319347
H      -7.1388319095      -0.8900863637      -1.8311559102
H      3.618752337      2.5757381183      -1.7736703969
C      -5.2678867693      -1.837227715      -1.1075168552
C      1.739595086      3.5617261777      -1.1344906773
H      -5.0603640624      -2.5716512577      -1.8672705258
H      1.5782267061      4.294793429      -1.9063535066
C      -5.3711432757      2.820384539      -1.8607465037
C      1.7899405654      -1.0876199405      -1.8374597451
H      -5.6436728482      3.4191105789      -1.0077442231
H      2.0128820231      -1.6781717219      -0.9659516495
C      -6.2035843292      1.8851127741      -2.5126638991
C      2.6605074189      -0.1653382168      -2.4547429952
H      -7.2183410832      1.646674378      -2.2411542831
H      3.6612186085      0.0691320716      -2.1339309963
C      -5.4690425423      1.3120577929      -3.5730655463
C      1.9874543544      0.397806804      -3.5614621724
H      -5.8200106787      0.5484796647      -4.2486073365
H      2.3751688576      1.1504218696      -4.2289549346
C      -4.1889971164      1.9146019281      -3.5909545299
C      0.7109229017      -0.2115044203      -3.6463852807
H      -3.38826089      1.6913103869      -4.2737564136
H      -0.0494312066      0.0186232156      -4.3717502379
C      -4.127689342      2.8442818252      -2.536158179
C      0.5873818854      -1.1218256763      -2.5845286423
H      -3.2701469856      3.4388569518      -2.2792948295
H      -0.2833850721      -1.7114970079      -2.3637680572
C      -3.0071894865      -0.7405806983      -2.7952941008
Si      -0.3911389079      -1.1984706789      1.1270025173
Si      -3.1458292221      2.9381108889      1.2018705009
Zr      0.7354068453      1.2220386239      -1.5234496882
Zr      -4.3174177536      0.5400635559      -1.4335938334
H      -3.5371497108      -1.1541429791      -3.6574964897
H      -2.5656611805      -1.569617839      -2.2392581761
H      -2.2016562859      -0.1077521604      -3.1722271414
Cl      -0.6986415167      2.5746531446      -2.9857532514
76
C30H41ClSi2Zr2 -> ZrClZrMe iso2 Me inout @ B3LYP-GD3BJ def2tzvp
C      -1.0934352664      -0.0196247584      -0.0326068188
C      -1.0083143691      0.5362572944      -1.2080952141
C      -0.9561375709      1.1405989629      -2.3684260628
C      -1.5515028816      -2.9983662864      -0.3772946954
H      -1.0877915287      -2.9387573143      -1.3619657988
H      -2.2736527086      -3.8191964154      -0.3750604993
H      -0.7595793406      -3.2445187223      0.3335559539
C      -3.0946869608      -1.6234129935      1.8235270563
H      -2.3426973232      -1.9245326005      2.5517450901
H      -3.8328602926      -2.428075555      1.7644103838
H      -3.6091947542      -0.7381629578      2.1985098785
C      -3.8382344537      -1.0266473802      -1.0207200236
H      -4.4489658829      -0.2216979903      -0.607439393
H      -4.4726315123      -1.911216892      -1.1172925467
H      -3.5260365867      -0.7199396072      -2.0168237335
C      -0.8321175771      4.1058115779      -1.5550122379
H      -0.5455749671      3.7936797412      -0.5498059204
H      -1.4111004785      5.0288859994      -1.4673505267
H      0.0841863714      4.3462669337      -2.0972314621
C      -3.484483118      2.6372100927      -1.4684039135
H      -4.1726194974      1.946638333      -1.958472201
H      -3.9741911612      3.6115875102      -1.3998173971
H      -3.3155015145      2.2681192264      -0.455751995
C      -2.2276554441      3.3546691715      -4.14938783
H      -1.3171890137      3.5239168396      -4.7251394425
H      -2.7691868796      4.3029478032      -4.108005207
H      -2.8494944703      2.6473101421      -4.7003278971
C      -1.067249266      2.7706706968      2.3147249526
H      -1.1468385469      3.573738548      1.6004920433
C      -0.0715164025      2.634188874      3.3112645419
H      0.7540702499      3.3059509371      3.4765508073
C      -0.3355396499      1.4546280902      4.0336572648
H      0.2557147927      1.0567517796      4.8421862803
C      -1.5137400396      0.8756346935      3.5067092651
H      -1.9715606062      -0.0353340894      3.8478544192
C      -1.9697689807      1.6889691217      2.453052757
H      -2.8388288272      1.5139601541      1.8438402149
C      1.7232037449      1.6939132138      -0.2232525075
H      1.1938156826      2.0681254204      -1.0806566498
C      2.162118006      0.3604825626      -0.0459071824
H      2.031360475      -0.4445167287      -0.7496210244
C      2.7568690693      0.2681043169      1.2292663673
H      3.1831791079      -0.6187004988      1.6653885418
C      2.6692184009      1.5347043256      1.8489665409
H      3.026060886      1.7829497725      2.8357671831
C      2.0380076691      2.4198725546      0.9417438438
H      1.8290481512      3.4632787321      1.1107582762
C      -1.9708857272      -1.5970760113      -4.1893973802
H      -2.2595742401      -2.1293316265      -3.2994707058
C      -2.4202781902      -0.3181117067      -4.5753910476
H      -3.1264698264      0.2898563717      -4.039275345
C      -1.7526868991      0.0400970091      -5.7660458357
H      -1.884918802      0.9559405086      -6.3177778691
C      -0.9135426842      -1.0442500359      -6.1358405404
H      -0.2939973335      -1.0953994762      -7.0144895314
C      -1.0503932484      -2.0498634767      -5.162146908
H      -0.5163929011      -2.9847018068      -5.1351415175
C      0.9596261537      1.8787679579      -5.3921618927
H      0.2606089643      2.4541549159      -5.9753583928
C      1.6607382276      0.7267945509      -5.8327310405
H      1.5831094169      0.2723047672      -6.8052137015
C      2.4926572333      0.2968570117      -4.7824347296
H      3.1254328871      -0.5747056954      -4.789185
C      2.3155653705      1.1783870658      -3.6923678244
H      2.7950166979      1.0975753156      -2.7319048276
C      1.3847482192      2.1647005672      -4.0760761752
H      1.0502264102      2.9849874335      -3.4681607326
Cl      1.123165795      -1.8632634907      -2.7726016193
Si      -2.3689469482      -1.3780268229      0.104969237
Si      -1.8569765319      2.7632534814      -2.3995647798
Zr      0.2664639121      0.7281658099      1.6265959738
Zr      0.0624009417      -0.037058498      -3.9992659976
C      0.6483742455      -1.271371245      2.655721727
H      1.3775484966      -1.2141651546      3.468746585
H      -0.2720171282      -1.684116426      3.0724605323
H      1.0338263252      -1.9774085349      1.9143004875
76
C30H41ClSi2Zr2 -> ZrMeZrCl iso3 inout @ B3LYP-GD3BJ def2tzvp
C      -0.8096610562      -0.4779133499      1.1280426067
C      -0.7767211667      0.1295814478      -0.0268715663
C      -0.7581261101      0.7616737336      -1.169289979
C      -1.2808152397      -3.4792072435      0.8992480412
H      -0.8558526561      -3.4967273658      -0.1053008324
H      -1.9957951768      -4.3018654476      0.9811448318
H      -0.4695770927      -3.6621862047      1.6062411472
C      -2.9143471084      -1.9752966048      2.9622141709
H      -2.1947410054      -2.2081923505      3.7454449029
H      -3.6368445456      -2.7950911396      2.9189488555
H      -3.4635495226      -1.0760033639      3.2454542364
C      -3.5017842207      -1.517174407      0.0515643062
H      -4.1104232798      -0.6738228882      0.3837996813
H      -4.1535092789      -2.3915350159      -0.0187865678
H      -3.1333163343      -1.2829992614      -0.9447046407
C      -0.5461029623      3.7943705163      -0.8260284589
H      -0.0557647644      3.6163300378      0.1338154843
H      -1.1023058127      4.7321612595      -0.7504433185
H      0.2369690223      3.933102048      -1.5727042701
C      -3.1253778801      2.3773827044      -0.0297840904
H      -3.8441004767      1.5910442554      -0.266039918
H      -3.6498036722      3.3355102126      -0.0637740219
H      -2.7849448623      2.2156673171      0.9921648976
C      -2.4329359751      2.6664446829      -2.9558834284
H      -1.6954126496      2.5983839478      -3.7556543614
H      -2.8756944493      3.6648569438      -2.9965470818
H      -3.2259847567      1.9493331397      -3.1767231501
C      -0.782514193      2.2795888509      3.140851486
H      -0.8406658937      2.9356824998      2.2880136445
C      0.2105839912      2.3008974476      4.1457135152
H      1.0431170431      2.9819765151      4.1949661837
C      -0.0697833716      1.2647907507      5.0605973711
H      0.5183368755      0.9996567353      5.9243168479
C      -1.2621867392      0.6248057627      4.6393437483
H      -1.7253896182      -0.2195779326      5.1189521761
C      -1.7027849869      1.2542276959      3.462854833
H      -2.5668244552      0.9831878103      2.884891799
C      2.1484995875      0.4897610485      0.9503702042
H      1.7134236155      0.5596875525      -0.0276932
C      2.5859292685      -0.69284678      1.585656075
H      2.5366459399      -1.6864734402      1.1734839492
C      3.0473987979      -0.3496317605      2.8738685664
H      3.4145881367      -1.0377610552      3.6160753327
C      2.8715693537      1.0378353399      3.0484368466
H      3.1301025917      1.60067387      3.93006072
C      2.3144941759      1.560317575      1.850956287
H      2.0716360496      2.5927599966      1.6590715598
C      -1.4744275501      -2.1068562893      -3.0675256177
H      -1.7363599413      -2.6691860262      -2.1873147599
C      -2.059730116      -0.8946865408      -3.480297301
H      -2.8525752889      -0.3720166546      -2.9758801888
C      -1.396395824      -0.4641373989      -4.6505591955
H      -1.6213969805      0.426736098      -5.213891024
C      -0.4187883634      -1.4395677507      -4.9783518598
H      0.2440481458      -1.4131828731      -5.8273498974
C      -0.4664323541      -2.4481150218      -3.9975963065
H      0.1648649012      -3.319284071      -3.9513777576
C      1.2013029764      1.9980696039      -3.6518344339
H      0.4946410074      2.8068153188      -3.728053912
C      1.519168255      1.0771923941      -4.6711124491
H      1.0915095465      1.0574952409      -5.6595082328
C      2.4865227064      0.1817860893      -4.1642089023
H      2.9250488559      -0.648522081      -4.6941242257
C      2.7853503108      0.5689132925      -2.8368011671
H      3.4888242814      0.0846297655      -2.1819513505
C      1.9905677834      1.6873176152      -2.5197107847
H      1.976838933      2.21275855      -1.581318453
Cl      0.5724791455      -2.0213439113      4.0532537625
Si      -2.1010219393      -1.8299621868      1.2710638881
Si      -1.6945949693      2.3575511985      -1.2487575098
Zr      0.519109806      0.1085013211      2.8634221173
Zr      0.3551439055      -0.2886480091      -2.8408827438
C      1.4982229538      -1.933402638      -1.7531950931
H      2.1825691005      -1.5145376072      -1.0164475374
H      0.7975246224      -2.5871282909      -1.2305611867
H      2.0923666039      -2.5531539837      -2.4307690501
76
C30H41ClSi2Zr2 -> ZrMeZrCl iso4 outout @ B3LYP-GD3BJ def2tzvp
C      -0.2285677871      -0.613717834      -0.0661177625
C      1.918225819      -0.5486037456      -1.5526584608
C      0.8467909223      -0.5513784157      -0.8062023782
C      0.8913120354      -0.7830709483      2.7510677947
C      0.7092837739      -0.5244986032      -4.3314345292
H      1.8919407769      -0.4990750989      2.4238626331
H      -0.2694869883      -0.2655217996      -3.926638711
H      0.9912870385      -1.3798714335      3.6611583685
H      0.5537991962      -1.0623863151      -5.2700327655
H      0.3449677915      0.1279572794      3.0024951843
H      1.2332873739      0.4063565369      -4.558389482
C      -1.583538134      -2.4225643044      2.1836668513
C      3.2586814613      -2.1083926602      -3.975904581
H      -2.2670403688      -1.6284677829      2.4810611851
H      3.8760019263      -1.2639588828      -4.2798493599
H      -1.3002124305      -2.9758015278      3.0834430512
H      2.9730584258      -2.6505324019      -4.8814050778
H      -2.1138516001      -3.1181831242      1.532486481
H      3.8664567047      -2.7819446412      -3.372285554
C      1.0424093473      -3.2427369741      0.9414553032
C      0.7033228078      -3.1331229749      -2.7397609167
H      0.4952721705      -3.9166383854      0.2798723366
H      1.2853091766      -3.8290790893      -2.1329882674
H      1.3264431635      -3.8076765199      1.8328991879
H      0.4323013195      -3.6436920682      -3.6672513656
H      1.9510152639      -2.9396995014      0.4234896339
H      -0.2116330769      -2.907775525      -2.192952755
C      -2.8096389996      -1.3421313945      -2.2957028567
C      4.5468953005      -1.5479587913      0.6739725844
H      -2.1454346625      -1.5066604006      -3.1282380906
H      3.8944446866      -1.8117105989      1.4905390907
C      -3.895981585      -0.438559019      -2.2579935968
C      5.6300905878      -0.6414668786      0.7288986157
H      -4.2016587556      0.2134090426      -3.0585892985
H      5.9416139504      -0.083956119      1.5961089525
C      -4.4937332682      -0.5245999594      -0.9850153826
C      6.2127609824      -0.5763703764      -0.5519856072
H      -5.3267119127      0.0604112492      -0.6300324524
H      7.0439490643      0.045223248      -0.8426891177
C      -3.7993759003      -1.5138633288      -0.2447081596
C      5.5129187764      -1.4724168544      -1.394917295
H      -4.0078968379      -1.7977382689      0.7713266747
H      5.7214611015      -1.6472712568      -2.4355539272
C      -2.770668253      -2.0227208257      -1.0557320491
C      4.4930695224      -2.0774834618      -0.6381206565
H      -2.0579579157      -2.7787880278      -0.7805570513
H      3.7818973772      -2.8030120602      -0.9910859852
C      -0.5800779745      1.9679524913      -1.8676312748
C      2.293779545      1.8583871566      0.639324203
H      0.37773638      1.5510104662      -2.1243850199
H      1.3330807623      1.4362636121      0.877821737
C      -0.8966680475      2.6657057837      -0.6781381387
C      2.604756861      2.6419070029      -0.4944305772
H      -0.2215068445      2.8899012968      0.1286892477
H      1.9188896164      2.9471614328      -1.2649746902
C      -2.2642937903      3.0016824993      -0.7184500722
C      3.9802682134      2.9507506661      -0.4511959445
H      -2.8121562024      3.50827078      0.0574595071
H      4.5213786482      3.5303962652      -1.1790823165
C      -2.8052578111      2.4940347395      -1.9172185507
C      4.5266150388      2.3459190682      0.6993468472
H      -3.829518331      2.5900774797      -2.2378281888
H      5.5566009011      2.3995062426      1.0118782032
C      -1.7574495296      1.8602656739      -2.633469896
C      3.4809711445      1.6694946627      1.37549695
H      -1.8414141778      1.3900895884      -3.5988074131
H      3.5704848805      1.1214528391      2.2986473257
Si      -0.0066067672      -1.7521279003      1.4109942096
Si      1.6839573531      -1.5685493231      -3.1025721485
Zr      -2.1580868298      0.4346653233      -0.5850897421
Zr      3.8361171807      0.400116432      -0.7856171058
C      4.6420577371      1.1966648016      -2.7674907059
H      5.5832182396      1.7448920746      -2.6714349882
H      4.8129705168      0.3838979933      -3.4745209529
H      3.9061408241      1.8790873103      -3.203337088
Cl      -2.8745947852      0.979556685      1.6857209979
73
C29H40Si2Zr2  -> ZrHZrH isomer 1 H inin @ BP86/TZVP/LanL2DZ
C   -0.9304517899   -0.8499608783   -1.1387803711
C   0.8636351094   1.0236724863   -0.6537780995
C   -0.0140651188   0.0752651628   -0.9561759648
C   -0.3903344008   -3.8473946405   -1.7860387121
C   0.2141839205   4.0515356032   -0.2333426977
H   0.6265176181   -3.7522121099   -1.3790423679
H   -0.7126526572   3.6992904335   0.240451965
H   -0.3690372854   -4.5955641992   -2.5949500361
H   0.0055896998   4.9897422468   -0.7722377818
H   -1.0264311368   -4.2476634409   -0.9820056812
H   0.9222984619   4.28812408   0.5757156093
C   -2.8908543954   -2.4909431807   -2.908541221
C   2.7560420789   3.2579492458   -1.7417010929
H   -2.9608634037   -3.3356947833   -3.6123838997
H   3.3733060729   3.1829503122   -0.8337915478
H   -3.3506490937   -1.6169540527   -3.3931912674
H   2.7855872271   4.3069377575   -2.0780410647
H   -3.4929588058   -2.7436663508   -2.022556878
H   3.2296594833   2.6473832274   -2.5247988391
C   -0.1301471321   -1.71201244   -4.0352029808
C   0.0559324377   2.8018189109   -3.1054792026
H   -0.5404630901   -0.7855376849   -4.4653844578
H   0.5599964986   2.1369877128   -3.8240071906
H   -0.2211770231   -2.5063723637   -4.7932692827
H   0.0759890926   3.8222089151   -3.5206833781
H   0.9413751161   -1.5448390711   -3.8502728645
H   -0.993784085   2.4819385765   -3.0433233105
C   2.9917777476   -1.6740055088   -1.4051536811
C   -3.0023101947   2.1202587975   -0.8815899314
H   2.1938190318   -2.1978052244   -1.9239252765
H   -2.2570235488   2.8357748262   -1.2153259637
C   3.4737994999   -0.3774556218   -1.7137405986
C   -3.4408461584   0.9751931958   -1.5924304003
H   3.1119857297   0.2648471022   -2.510656571
H   -3.0786860139   0.6480961789   -2.5623037858
C   4.4948750361   -0.0545663575   -0.7743241451
C   -4.4120084101   0.3081458608   -0.7940176463
H   5.0832674091   0.8595906834   -0.7594273339
H   -4.9596478108   -0.5896497919   -1.0707309524
C   4.6693553482   -1.1837371508   0.0851098407
C   -4.6049664843   1.0812483565   0.3928377352
H   5.39672802   -1.2654639396   0.8889012155
H   -5.3093430673   0.8569721422   1.1895614797
C   3.7371912763   -2.1811876026   -0.3001806147
C   -3.7305594414   2.1954369242   0.3431081823
H   3.6154093181   -3.1592811007   0.1560699704
H   -3.6335591866   2.9727991298   1.0956727737
C   3.7646520967   1.1946804937   2.2398943152
C   -3.5588341593   -1.7196329054   1.7462006016
H   4.7633668112   1.5160694592   1.9535023292
H   -4.5459158691   -2.0002834253   1.3858442265
C   3.4346201281   -0.0180775718   2.909841607
C   -3.2745652836   -0.7063120019   2.7091356005
H   4.1334608504   -0.7907047344   3.2212824371
H   -4.0030099603   -0.0723289503   3.2085202322
C   2.0275098131   -0.0297680404   3.1327919294
C   -1.8693722247   -0.6926823067   2.9313674415
H   1.4746778493   -0.8119303489   3.6446179708
H   -1.3451862046   -0.0462532583   3.6287797202
C   1.4869746887   1.1644462765   2.5795792407
C   -1.2845656511   -1.6822869207   2.0926360789
H   0.434739312   1.4429093286   2.5382257848
H   -0.2215735841   -1.9014266985   1.9920570604
C   2.5613472707   1.924628942   2.0380123292
C   -2.3288259169   -2.3248512239   1.3709762065
H   2.4742715331   2.8958823418   1.5587887923
H   -2.2031321049   -3.1371215512   0.6610633238
Si   -1.0675450567   -2.1874930644   -2.4439140483
Si   0.9456813573   2.7455079171   -1.4187421529
Zr   -2.2529194634   0.0882578369   0.516809327
Zr   2.378396675   -0.1856080324   0.6031972274
H   -1.4876265106   1.4416659403   1.5211957223
H   1.6667613143   -1.7679903355   1.238554146
73
C29H40Si2Zr2  -> ZrHZrH isomer 1 H inin @ B3LYP-GD3BJ def2tzvp
C    -0.961049368    -0.90526342    -1.2638052799
C    0.7396074776    0.9143816892    -0.5295822947
C    -0.0573115813    -0.0251124407    -1.0089752153
C    -0.5028335342    -3.8599368671    -1.8344709885
C    0.1605401108    3.9191676365    -0.088366767
H    0.5107505479    -3.764984098    -1.4419874235
H    -0.8357751766    3.6628249546    0.2664741092
H    -0.4951135634    -4.6268347999    -2.6134132007
H    0.1258454188    4.8977733186    -0.5743646264
H    -1.1324015521    -4.2241087509    -1.0204309654
H    0.7961913833    4.011519894    0.7943073899
C    -2.9512247194    -2.4582697942    -2.9667554776
C    2.6408578005    3.1091992763    -1.595933188
H    -3.0695962742    -3.2772191499    -3.6803339765
H    3.2763713303    3.0080358008    -0.7158014187
H    -3.3783704847    -1.5607966806    -3.4174436857
H    2.6724200054    4.1570438338    -1.9060839346
H    -3.5413166573    -2.7014745257    -2.0805444508
H    3.0850409146    2.518566988    -2.3980595783
C    -0.1688481257    -1.777812209    -4.0670232257
C    -0.0134133676    2.6618710651    -2.9366951468
H    -0.5319680464    -0.8383189501    -4.4896293769
H    0.5402948479    2.0404939964    -3.6448666611
H    -0.2546216766    -2.5500108011    -4.8354665533
H    -0.0477660963    3.6764866712    -3.3410179881
H    0.8916044528    -1.6472022337    -3.8406262367
H    -1.0306506463    2.276617368    -2.8984671408
C    2.9586620358    -1.6774241035    -1.3510936869
C    -2.9852122131    2.171169654    -0.9327224502
H    2.1667874121    -2.2521018846    -1.800280792
H    -2.2901841594    2.9302872604    -1.2421973432
C    3.3269272063    -0.3661857228    -1.7007888928
C    -3.339905533    1.0215981198    -1.6606465895
H    2.873991095    0.2294088299    -2.4733160282
H    -2.9444424516    0.7333396083    -2.6186272921
C    4.3622200596    0.0457039687    -0.8282375866
C    -4.2646806149    0.2823405181    -0.8891131432
H    4.8693345604    0.9961090392    -0.8518358879
H    -4.7293661621    -0.6459953991    -1.1766222744
C    4.659457541    -1.0437766567    0.0328428989
C    -4.5135396962    1.0128424134    0.3015040855
H    5.4131808769    -1.0537010155    0.8027322588
H    -5.1905531064    0.7245333872    1.0876061125
C    3.7870265475    -2.1020521418    -0.2832223855
C    -3.7135438768    2.1684116101    0.2837013189
H    3.7471370296    -3.0619391621    0.2021234637
H    -3.660413385    2.9207040749    1.0519838038
C    3.7971939051    1.1537009141    2.2755145773
C    -3.4145644448    -1.6042129485    1.7106054183
H    4.8102690356    1.3850788492    1.9900243199
H    -4.4020730951    -1.8580510382    1.3619372801
C    3.3709865464    0.0044678699    2.9758951984
C    -3.0963849907    -0.5939469116    2.6509450323
H    3.9975925332    -0.8059917235    3.3113021601
H    -3.7945910501    0.0665504849    3.1378406409
C    1.9693108902    0.0967969774    3.1553080718
C    -1.6975826591    -0.6010462785    2.8409722156
H    1.3531731926    -0.6291855615    3.6571517749
H    -1.1521426146    0.048049657    3.5032791522
C    1.5291259641    1.2958400736    2.5553404429
C    -1.1500429325    -1.6037723224    2.010809861
H    0.5089338718    1.6323613579    2.4699677191
H    -0.1053175101    -1.8467555941    1.9032203492
C    2.6591587368    1.9465430418    2.0082309491
C    -2.2125876708    -2.2268547509    1.3172415397
H    2.6542170339    2.8895495254    1.4893917998
H    -2.1162939035    -3.0340013231    0.6127409986
Si    -1.1408276001    -2.2249817945    -2.5191537776
Si    0.8474474527    2.6205334478    -1.2619547137
Zr    -2.1203626616    0.1601415631    0.4336417317
Zr    2.3647347496    -0.1835893854    0.6607794519
H    -1.3704425974    1.5409423352    1.3916731932
H    1.7398124431    -1.7865790941    1.3077274554
73
C29H40Si2Zr2  -> ZrHZrH isomer 2 H outin @ BP86/TZVP/LanL2DZ
C   -0.7178143389   -0.1735152834   -0.9284502383
C   0.3237515837   0.6530682111   -0.7577000817
C   1.4283740712   1.2579423441   -0.4423405629
C   -0.5106882969   -2.9544782934   -2.488035195
H   0.3007403965   -3.1921808137   -1.7869351905
H   -0.263146602   -3.3729078621   -3.4771397479
H   -1.4141846965   -3.4712566635   -2.1316992942
C   -2.467861402   -0.8220785987   -3.5056705309
H   -3.317287741   -1.2418455111   -2.949158989
H   -2.4262565522   -1.3132394294   -4.4926857874
H   -2.6815107482   0.2450170262   -3.6674831662
C   0.4931811013   -0.3000632435   -3.8147621261
H   0.1636609958   0.7052618616   -4.1188537347
H   0.5844241143   -0.912559606   -4.726178951
H   1.4891039754   -0.1949108544   -3.3650235786
C   1.3420986222   4.2887430151   0.3004185148
H   0.278646094   4.3885213467   0.0370794197
H   1.8264002352   5.2621603384   0.119456873
H   1.4027404511   4.0865773781   1.3811668113
C   2.0864386098   3.4121895606   -2.5688753538
H   2.5956175459   2.6762021692   -3.2091698745
H   2.5498321614   4.3958500422   -2.7473917452
H   1.0369865382   3.4681336601   -2.8958529586
C   4.0346040184   2.9111101992   -0.2118901116
H   4.1471599812   2.6369965506   0.8483170782
H   4.4779313861   3.9103118403   -0.3475587743
H   4.6251248124   2.20059558   -0.8088311959
C   -1.7885597472   2.2709970092   1.0877770141
H   -0.7234657137   2.3037454276   1.300148424
C   -2.8212888653   1.8807771659   1.9831305035
H   -2.6955131894   1.6108003967   3.0294477364
C   -4.0619414537   1.9633775715   1.2823180134
H   -5.0460099828   1.7519748635   1.693766113
C   -3.7937293021   2.3998657516   -0.0445013552
H   -4.5326667819   2.5823601897   -0.8185156328
C   -2.3848086676   2.5740425509   -0.1664162534
H   -1.8538553475   2.8848182461   -1.0624520271
C   -2.2791016307   -2.3100702637   0.9785067247
H   -1.2513791363   -2.6515405708   0.8639405811
C   -3.3097568459   -2.4212496304   0.0113300066
H   -3.227945242   -2.9085316226   -0.9569283535
C   -4.4846407362   -1.7931682118   0.5236721117
H   -5.445592193   -1.7319765681   0.0207463223
C   -4.1730330921   -1.2798471347   1.8070879907
H   -4.8596033625   -0.761255043   2.4718426562
C   -2.8003630562   -1.5728196896   2.0835543195
H   -2.2767561687   -1.3485078115   3.0096971786
C   2.8999565503   -1.8872600666   -1.5544432366
H   2.2639780126   -2.0504184716   -2.418866009
C   3.6919883119   -0.7374730266   -1.3063040954
H   3.7491858883   0.1450660237   -1.9362620514
C   4.3749889151   -0.9313812607   -0.0742515059
H   5.0828629075   -0.2429790025   0.3806405422
C   4.0337009885   -2.2318144055   0.4121694163
H   4.4288383745   -2.697481012   1.3105727921
C   3.1191506667   -2.8198244506   -0.4963832917
H   2.678981549   -3.8094419104   -0.4156869123
C   1.7691032344   0.7136875994   2.6486682673
H   1.8028025418   1.7908693467   2.5150098947
C   2.8884176355   -0.1407225182   2.8345456017
H   3.9279984464   0.1720480657   2.8963231164
C   2.4015142989   -1.4747646824   2.9913858855
H   3.0029909033   -2.3584737014   3.1846620175
C   0.987576921   -1.4462302722   2.8818381411
H   0.3246458728   -2.3006643719   2.9762654155
C   0.5990831756   -0.0939243518   2.6504266957
H   -0.4190375844   0.259708089   2.5169100237
Si   -0.7904529698   -1.0714708002   -2.6308177297
Si   2.2023963524   2.9303044437   -0.7286337203
Zr   -2.7442163702   0.0804907129   0.1945283115
Zr   1.9199320302   -0.7995889532   0.5724986488
H   -3.9996303068   0.1482532136   -1.1510809275
H   0.7794588524   -2.2483888274   0.4643031275
73
C29H40Si2Zr2  -> ZrHZrH isomer 3 H inout @ BP86/TZVP/LanL2DZ
C   0.3984188522   0.0572670977   0.9562798706
C   -0.5966506693   0.9447925949   0.815571357
C   -1.658144041   1.6260227747   0.5082420552
C   0.0055804407   -2.8286459563   2.2723554954
H   -0.8164405241   -2.9735318006   1.5586117684
H   -0.2542559   -3.3226337161   3.2227578359
H   0.8866668553   -3.3458336286   1.8645632077
C   2.0091469788   -0.8816894952   3.5352180874
H   2.8611819033   -1.2994156442   2.9812167923
H   1.9018682018   -1.4449316663   4.4778017175
H   2.2655124304   0.157611052   3.7894110937
C   -0.9354716165   -0.2460289482   3.7748979085
H   -0.5685788865   0.7081695134   4.1831664747
H   -1.1002214761   -0.9312650183   4.6219369223
H   -1.9027086883   -0.0454376177   3.2959313994
C   -1.3998744732   4.7006652991   0.0309749683
H   -0.3474406094   4.7261837638   0.3502141845
H   -1.8486872867   5.6779197625   0.2726087754
H   -1.4157472225   4.5929377964   -1.0647819112
C   -2.3255528455   3.6262763444   2.7772593748
H   -2.8978734322   2.8650996444   3.3285778053
H   -2.7534341406   4.6129057787   3.0173543653
H   -1.2922272314   3.6042632798   3.1556224747
C   -4.172886293   3.4169568203   0.2974115645
H   -4.2432099989   3.2372382533   -0.7863819107
H   -4.5780797836   4.4217004039   0.4964977744
H   -4.823926476   2.6887261151   0.8030710602
C   1.6623825657   2.6072215049   -0.8031840127
H   0.6101240486   2.7077962919   -1.0545922835
C   2.7153866755   2.2436270546   -1.6860660314
H   2.6239711973   2.0667793506   -2.755578092
C   3.9264821403   2.2096705164   -0.9315479992
H   4.9174747099   1.98641312   -1.3194602714
C   3.6195535443   2.5475088852   0.4154948371
H   4.3310398283   2.6304609617   1.2311767034
C   2.2155940548   2.7774043696   0.4950000437
H   1.6598491458   3.038068032   1.3919801386
C   1.9489006742   -1.986872858   -1.0583417005
H   0.9037926223   -2.2893541656   -1.0113812151
C   2.9335041903   -2.2234295465   -0.0660466188
H   2.7920566157   -2.7840624601   0.8544872867
C   4.1537407506   -1.6093263624   -0.4798442211
H   5.0949051094   -1.6329670482   0.0621712914
C   3.9169151327   -0.9792283491   -1.7266375599
H   4.6513023444   -0.4394960221   -2.3195827978
C   2.5456363558   -1.186047543   -2.0776973241
H   2.0703958018   -0.8633379467   -3.0008456192
C   -3.3165092562   -1.5141987847   1.2979276986
H   -2.7318155883   -1.7653161911   2.1773035688
C   -4.051933817   -0.3179498161   1.0993884716
H   -4.1073875731   0.5179010653   1.7902005296
C   -4.6804366508   -0.3943274191   -0.1737404839
H   -5.3387495733   0.3535579694   -0.6086734582
C   -4.3640345834   -1.6687772437   -0.7392919674
H   -4.7313733486   -2.0519921614   -1.6870675621
C   -3.5183103919   -2.3581329654   0.1648294664
H   -3.112853304   -3.3568127405   0.0312844188
C   -1.8833007151   1.3551404652   -2.6271723328
H   -1.8742726283   2.41787495   -2.4039517192
C   -3.030773808   0.5746269433   -2.9296415088
H   -4.0513829082   0.9418032467   -3.0063139523
C   -2.5980936335   -0.7638894109   -3.1797618467
H   -3.2296957097   -1.5979482893   -3.4721043688
C   -1.1905037878   -0.8134168576   -3.0115812455
H   -0.5632404057   -1.6882686172   -3.1516971519
C   -0.7519907008   0.4945250477   -2.6506331171
H   0.274183108   0.7860155977   -2.4470962007
Si   0.360324479   -0.9785597564   2.5793384083
Si   -2.3702547741   3.3046164912   0.899308223
Zr   2.4811463618   0.3079681752   -0.0603297044
Zr   -2.1933131257   -0.3166506385   -0.6948156364
H   3.6782542993   0.2054176208   1.3350564015
H   -1.1218940297   -1.8204617489   -0.663564586
73
C29H40Si2Zr2  -> ZrHZrH isomer 4 H outout @ BP86/TZVP/LanL2DZ
C   1.2225006436   -0.7829576057   -0.507141745
C   -1.222062138   -0.7815935685   0.5097641786
C   0.0001868856   -0.7570065857   0.0011901427
C   -0.1862466291   -3.1075077385   -2.1126063179
C   0.1886219588   -3.0985695157   2.1246409491
H   -0.3709346799   -3.7599409917   -1.2458151927
H   0.3746409026   -3.7540496033   1.2604435572
H   -0.087014448   -3.7507207945   -3.0019480188
H   0.0895699461   -3.738523538   3.0163523158
H   -1.0780249033   -2.4774940364   -2.2450177833
H   1.0795680889   -2.4669947268   2.2552726806
C   1.7569724664   -1.2678443812   -3.5883534184
C   -1.7564412146   -1.2556758184   3.5930923198
H   0.8234523815   -0.8912255442   -4.0338985775
H   -0.8232935859   -0.8771074076   4.0377540075
H   2.1819684326   -2.0046071416   -4.2894912026
H   -2.181134119   -1.9905629647   4.2963968755
H   2.4455638022   -0.4139833353   -3.5254713603
H   -2.4455936666   -0.4024942536   3.5273781921
C   2.7696903036   -3.3724717361   -1.5164940159
C   -2.7673190397   -3.3682817626   1.5288036259
H   3.794143553   -2.9882442206   -1.6127392246
H   -3.7919299683   -2.98426885   1.6242954859
H   2.6661112449   -4.2111659416   -2.224159418
H   -2.6629689758   -4.2046151957   2.2391342936
H   2.6515973925   -3.7780023781   -0.4999793728
H   -2.6494919287   -3.7770040398   0.5135423426
C   4.7651819032   -0.7926506784   -0.0750827666
C   -4.765146021   -0.7944806042   0.0785968832
H   4.6839771068   -1.8318103446   0.2349426612
H   -4.6840203879   -1.834827191   -0.227439314
C   5.2278421306   0.2847037288   0.7266142946
C   -5.2285110907   0.2796818464   -0.7269664401
H   5.5759780336   0.2119423772   1.7541234479
H   -5.5771287999   0.202906895   -1.7540162003
C   5.1848574531   1.4704061176   -0.0619742672
C   -5.1854209245   1.4683986982   0.0570352047
H   5.4822854304   2.4654801273   0.2598262397
H   -5.4831701394   2.4621732289   -0.2684646887
C   4.7007427924   1.1271568363   -1.3541622808
C   -4.7006180111   1.1302098364   1.3503107702
H   4.5759852628   1.8075990451   -2.1910041977
H   -4.5755772498   1.8139014933   2.1844592529
C   4.4358259157   -0.2707078405   -1.3588401357
C   -4.4353453428   -0.2675513311   1.3602051967
H   4.087442356   -0.8460469942   -2.2092546386
H   -4.0864951495   -0.8395742826   2.2126525076
C   0.8935328805   1.831934896   1.6796899031
C   -0.8947152521   1.8217150548   -1.6894421242
H   -0.1201443028   1.8776443087   1.2846048917
H   0.1192877832   1.8676198056   -1.2952787697
C   1.9074287998   2.8235789717   1.5330540916
C   -1.9072580647   2.8151036104   -1.5454379161
H   1.8035892915   3.7688168236   1.0084211076
H   -1.8016528047   3.7622923429   -1.0246981714
C   3.0637508477   2.3697065567   2.2224561736
C   -3.0649385657   2.3599157724   -2.2317101142
H   4.0052064028   2.9060355599   2.3128571734
H   -4.0058546843   2.8970260104   -2.3231210784
C   2.7734083859   1.0889947018   2.7835792656
C   -2.7767211095   1.0767730501   -2.7883135796
H   3.4410487187   0.4926055356   3.4012613241
H   -3.4457659147   0.4788716382   -3.4030000104
C   1.4226454132   0.7739070857   2.4621313501
C   -1.4259940379   0.7612521593   -2.4671637213
H   0.8913609455   -0.1303547086   2.7427546164
H   -0.8961862973   -0.1448012929   -2.744838533
Si   1.409758236   -2.0830904472   -1.891333157
Si   -1.4083214863   -2.0765710252   1.8989375216
Zr   2.7531351299   0.7505162484   0.2814823707
Zr   -2.7536706935   0.7478415158   -0.2848232376
H   -2.3352212036   2.0916436337   0.9146505079
H   2.3346526093   2.0888909042   -0.9240107329
79
C31H44Si2Zr2  -> ZrMeZrMe isomer 1 Me inin @ BP86/TZVP/LanL2DZ
C   -1.1481859067   0.6052311256   0.8372387384
C   1.147846827   -0.7061608163   0.7628718852
C   -0.0007232509   -0.0514446543   0.7990884864
C   -1.2003683174   3.7162670947   1.3230917273
C   1.2178290656   -3.8515671713   0.9010343115
H   -0.2222397671   3.8287445832   0.8310442024
H   0.2510781634   -3.9052385162   0.3776837336
H   -1.2726074167   4.4896368497   2.1050726303
H   1.2712614861   -4.7060915056   1.5950581715
H   -1.9723821421   3.9327688009   0.5705916048
H   2.0076602167   -3.98698039   0.1478486926
C   -3.1463829512   1.9118039597   2.8791365352
C   3.1500287696   -2.2164656493   2.6489884159
H   -3.94632626   1.9303113826   2.1241853358
H   3.9456662213   -2.1238654631   1.894993054
H   -3.2942278364   2.7782934567   3.5436807483
H   3.3156251105   -3.1576664493   3.197422549
H   -3.2800334329   1.0041085717   3.4872159882
H   3.270803782   -1.3904884264   3.3663622358
C   -0.1647552825   1.8612452538   3.5499000767
C   0.1660511586   -2.256812073   3.318031701
H   -0.2927003564   0.9176909485   4.1013689997
H   0.3016254845   -1.3861019855   3.9769083962
H   -0.3244357687   2.6904416121   4.2574461993
H   0.3178250228   -3.1650295568   3.9230131903
H   0.8776706551   1.9084064506   3.2040534203
H   -0.8767007201   -2.2538747494   2.9700223425
C   2.8234741008   2.4312727467   0.8932500928
C   -2.808575459   -2.5185078216   0.6110943953
H   1.9125900758   2.9570649734   1.1680338566
H   -1.8927362779   -3.0622327046   0.828397457
C   3.4064713963   1.3515626581   1.604005262
C   -3.4051020448   -1.5322125351   1.4370860864
H   3.0219372391   0.9034262588   2.5147703427
H   -3.0270412165   -1.187249281   2.3943234292
C   4.5654090863   0.9336112716   0.8925009279
C   -4.5651813753   -1.0466327869   0.7724151154
H   5.2455236245   0.1383015327   1.1887931473
H   -5.2542789318   -0.2979814578   1.1562518308
C   4.7193143761   1.7948988021   -0.2379809985
C   -4.7055708735   -1.7741535596   -0.4502772843
H   5.5235259802   1.756226817   -0.9685139216
H   -5.5066313331   -1.6577936434   -1.1761129304
C   3.640568166   2.7143562918   -0.238123216
C   -3.6183576698   -2.6783343843   -0.5494297847
H   3.4619803184   3.4927212432   -0.975020972
H   -3.4301356871   -3.3663097613   -1.3692165929
C   3.6177065839   -1.9505256518   -1.2357487379
C   -3.5964630101   2.0894140959   -0.9929471099
H   3.8347156157   -2.6406840037   -0.4245046089
H   -3.778555779   2.6897963396   -0.1056418353
C   4.519473137   -0.995737163   -1.7791293926
C   -4.5282931532   1.2100003059   -1.606951985
H   5.5439372536   -0.8314422796   -1.455032813
H   -5.545257794   1.024113722   -1.2710388859
C   3.8489319305   -0.3008111538   -2.822965207
C   -3.9007768702   0.6268105953   -2.7423132239
H   4.2658116575   0.4964968372   -3.4344849806
H   -4.3491399408   -0.0923541968   -3.4242747501
C   2.5398178868   -0.8479460308   -2.9416678531
C   -2.5874579565   1.1672168487   -2.8416971913
H   1.7846278803   -0.5410666199   -3.6592545186
H   -1.8579677533   0.9295163697   -3.6104944212
C   2.3935696119   -1.861406666   -1.9600004052
C   -2.3958372445   2.0647597445   -1.7596101614
H   1.5009644378   -2.4563807687   -1.7920906663
H   -1.4898917633   2.6283008779   -1.5567528183
C   1.3579557466   1.73664904   -1.9652749959
C   -1.3613144751   -1.4886302647   -2.1654649096
Si   -1.4016402132   1.9820332188   2.1043877311
Si   1.4058043087   -2.2137173515   1.8708907722
Zr   -2.6340841872   -0.2728266759   -0.6890085743
Zr   2.634247263   0.3491119305   -0.6497970102
H   1.8936666853   2.2113323915   -2.8035017516
H   0.9144857145   2.5346763821   -1.3490918508
H   0.5363025373   1.1393501488   -2.3944273168
H   -0.5387977518   -0.8424795972   -2.5142810985
H   -1.900499662   -1.8506547273   -3.0558371161
H   -0.9191687448   -2.3589800405   -1.6553269293
79
C31H44Si2Zr2  -> ZrMeZrMe isomer 1 Me inin @ B3LYP-GD3BJ def2tzvp
C      -1.1127109637      0.6350788526      0.8196635624
C      1.1147663277      -0.7240206353      0.7385659408
C      0.0010571696      -0.0449372132      0.7877057918
C      -1.1450822936      3.6850155776      1.2524444857
C      1.1482334957      -3.8034769359      0.8229968874
H      -0.2015966274      3.7579426089      0.7088041092
H      0.20329726      -3.8144302668      0.277102739
H      -1.1534558486      4.4684318094      2.0147312188
H      1.1583730978      -4.6680831574      1.4917576414
H      -1.944875275      3.9061058501      0.5446925531
H      1.9461028459      -3.9431243996      0.0926731447
C      -3.0815052392      1.9180697796      2.8031884221
C      3.0897570896      -2.2232415263      2.5577662196
H      -3.8640639036      1.9078842917      2.0435429439
H      3.8701274671      -2.1274709065      1.8018519469
H      -3.250977923      2.7867844372      3.4443374661
H      3.2605943937      -3.1588987022      3.0961324317
H      -3.2081240264      1.0258938069      3.419521323
H      3.2186805549      -1.4064893834      3.2706187794
C      -0.1327928226      1.8470550247      3.4768267789
C      0.1433236427      -2.229525062      3.2444152873
H      -0.2770912464      0.9067663763      4.0120700908
H      0.2893526283      -1.3558858938      3.8822805164
H      -0.2751417605      2.6636343111      4.1889347403
H      0.2879784031      -3.1214820006      3.8589546328
H      0.9013158082      1.8773355313      3.135680314
H      -0.8918784484      -2.2213496392      2.9053623994
C      2.7126418985      2.3878408496      0.9513999607
C      -2.7103018095      -2.4812616815      0.6829619082
H      1.7958942542      2.8856580085      1.216111219
H      -1.7928741604      -3.0059216153      0.8863813659
C      3.2886435471      1.2991023688      1.6333854521
C      -3.2836468016      -1.4770437134      1.4861016884
H      2.8940246256      0.8237744805      2.5132972598
H      -2.885823889      -1.1046125315      2.4128903078
C      4.4503007744      0.909547633      0.931312949
C      -4.4475436622      -1.0103651339      0.8367466099
H      5.1156247882      0.1067889716      1.2042555036
H      -5.1116007503      -0.2437319181      1.2012734706
C      4.6072413868      1.7898042781      -0.1711006971
C      -4.6084936729      -1.7597650034      -0.3579431426
H      5.4053935866      1.7654793617      -0.8943147125
H      -5.4092462726      -1.6537357546      -1.0708426485
C      3.5314986829      2.6970130634      -0.1589231477
C      -3.5330301189      -2.6624447754      -0.4524849553
H      3.3503528909      3.4768644094      -0.8792139071
H      -3.3546508965      -3.3555426198      -1.2572195089
C      3.5512750875      -1.9198740628      -1.2308167379
C      -3.5550858477      2.0460244208      -0.9942995562
H      3.7603658453      -2.602781409      -0.4253293593
H      -3.7614730259      2.6336371321      -0.1162271596
C      4.4427540479      -0.9584511758      -1.7511048902
C      -4.4485081022      1.1495889045      -1.6172045982
H      5.4488534795      -0.7811486844      -1.4099341605
H      -5.453583297      0.9347888259      -1.295094606
C      3.7802841709      -0.263963001      -2.7862856354
C      -3.7895922827      0.5768432756      -2.7265042326
H      4.1870614383      0.5450358724      -3.371551933
H      -4.1984539952      -0.1608346953      -3.3981786376
C      2.486119738      -0.8196214842      -2.9226925521
C      -2.4957242273      1.1444770367      -2.8033340903
H      1.736441838      -0.5068389897      -3.628573809
H      -1.7484069744      0.9136514574      -3.5424929706
C      2.3433889628      -1.8390783429      -1.9627801369
C      -2.3496582365      2.0488264427      -1.7347289305
H      1.460657456      -2.4307026486      -1.8010608576
H      -1.4661814327      2.6183179567      -1.5099049895
C      1.2572110628      1.7393587488      -1.9174545066
C      -1.2639940078      -1.5113026463      -2.0981598734
Si      -1.3533758513      1.9890399581      2.0522721091
Si      1.3592867763      -2.2088846517      1.8090138447
Zr      -2.5534154433      -0.2826219166      -0.6682968676
Zr      2.550980326      0.356843143      -0.6401772926
H      1.8014358389      2.2169584891      -2.7367451424
H      0.815505394      2.524959534      -1.3020182089
H      0.4450923814      1.1579772928      -2.357342007
H      -0.4530573653      -0.8836263959      -2.4715930442
H      -1.8106896882      -1.8929407176      -2.964747559
H      -0.8206242731      -2.361555882      -1.5770839517
79
C31H44Si2Zr2  -> ZrMeZrMe isomer 2 Me outin @ BP86/TZVP/LanL2DZ
C   -0.8427559175   -0.463385203   1.1565258169
C   -0.7881084633   0.1023906224   -0.0380887711
C   -0.7623035282   0.7124651024   -1.2122679403
C   -1.2999442726   -3.5347243396   1.132022661
H   -0.7817815596   -3.6125311576   0.1642850544
H   -2.0351148619   -4.3533449878   1.1938435663
H   -0.5512069229   -3.6918938895   1.9232223722
C   -3.0771178857   -1.8879585647   3.0037383293
H   -2.4185862717   -2.1026627947   3.8562377151
H   -3.8216743291   -2.6994101492   2.9526256722
H   -3.6234761578   -0.9557983134   3.20976515
C   -3.5235121171   -1.6694339184   0.0219186506
H   -4.1475745829   -0.7861423411   0.2267120491
H   -4.1777987331   -2.5556863059   0.0391908468
H   -3.1158147458   -1.5617069442   -0.991518911
C   -0.5770471231   3.8158982366   -0.8952509918
H   -0.1035503375   3.6708590454   0.0881029013
H   -1.1514261404   4.7557152337   -0.859071935
H   0.2266398589   3.9448906549   -1.6352787749
C   -3.1728542354   2.3773725459   -0.0751953566
H   -3.9237964139   1.6129775481   -0.3255487104
H   -3.6698979377   3.3604529068   -0.0914413421
H   -2.8285638939   2.1842743508   0.9506449488
C   -2.4820231769   2.66361215   -3.0337089926
H   -1.7357411765   2.6661925748   -3.8413533437
H   -2.9783035975   3.6475538022   -3.0376810324
H   -3.2447078613   1.9103405723   -3.2829398183
C   -0.6697675324   2.3597080697   3.4357752672
H   -0.6829386966   3.1254245582   2.6632475047
C   0.3026057799   2.2252259444   4.4689602219
H   1.1739196628   2.8598815097   4.6088067023
C   -0.0635302319   1.1189456581   5.2780630745
H   0.48245474   0.7449549245   6.1408707511
C   -1.2800149195   0.5847501713   4.7646311434
H   -1.8244532009   -0.2609285893   5.1736362167
C   -1.6594835556   1.3541345242   3.6362087051
H   -2.546497502   1.2062812474   3.0285609128
C   2.1949024815   0.5966668086   1.0386661289
H   1.7505443765   0.7680198591   0.0621190222
C   2.5528149513   -0.6666945634   1.5828695379
H   2.4609135043   -1.6250824501   1.0781198812
C   3.031458205   -0.4588161396   2.9047304589
H   3.3854195384   -1.2286093558   3.5846511242
C   2.944596428   0.9299079734   3.1896372689
H   3.2488152517   1.4099666546   4.1168309652
C   2.4235843824   1.5852034942   2.0321763145
H   2.2609652754   2.6548781394   1.9206039289
C   -1.3908621217   -2.220135526   -3.2033382098
H   -1.631318725   -2.8330366518   -2.3382213732
C   -2.0371355929   -1.015727857   -3.5787086476
H   -2.8600105856   -0.542141079   -3.0517159607
C   -1.3972895491   -0.5202058785   -4.7502593705
H   -1.6759649916   0.3756805261   -5.3003469942
C   -0.3830232851   -1.4562153722   -5.1220760534
H   0.2672170135   -1.384295436   -5.9902459169
C   -0.3738074087   -2.4971655489   -4.1608788407
H   0.2915455585   -3.3563750909   -4.152302799
C   1.2131166275   1.9919968256   -3.7481124635
H   0.506397531   2.8151624033   -3.8080730493
C   1.5173394234   1.0751636481   -4.7897533732
H   1.0787861078   1.0737810116   -5.7842844176
C   2.5026017066   0.171033701   -4.3050765202
H   2.9436585744   -0.6547619959   -4.8591200521
C   2.8224461906   0.5445018695   -2.9692883208
H   3.5524278809   0.056580556   -2.3301858686
C   2.0227389577   1.66480331   -2.6229485526
H   2.0394138181   2.1993480627   -1.67816145
C   0.6541274963   -1.7911909207   4.1129726038
C   1.5567473385   -1.9533926152   -1.8836483932
Si   -2.1507097006   -1.8401141083   1.3347648865
Si   -1.7225749677   2.3419995503   -1.3098874071
Zr   0.5143604719   0.169191159   2.9160478403
Zr   0.3663413639   -0.3074547027   -2.9404247769
H   2.2217482612   -2.5393914374   -2.5386459516
H   0.8593773298   -2.6533424461   -1.3959392857
H   2.1852724432   -1.4918280445   -1.1068673176
H   -0.3449097709   -2.1287642542   4.4327741779
H   1.2689989376   -1.7050209868   5.024439569
H   1.1022696372   -2.5824834388   3.4890538363
79
C31H44Si2Zr2  -> ZrMeZrMe isomer 2 Me outin @ B3LYP-GD3BJ def2tzvp
C      -0.8310795492      -0.5321530691      1.1223111126
C      -0.7723767314      0.0746307854      -0.032088988
C      -0.7359418022      0.7143087649      -1.1711168707
C      -1.3416355946      -3.5211338582      0.8968332967
H      -0.8987773489      -3.5480517879      -0.0999783905
H      -2.0688062764      -4.3340926716      0.96790663
H      -0.5424957626      -3.7190955948      1.6141188969
C      -2.9744741195      -1.9883800165      2.9351454774
H      -2.2804345495      -2.2376328325      3.7358919756
H      -3.7163973996      -2.7901041223      2.8838055254
H      -3.5034529266      -1.0751704615      3.2096595738
C      -3.5304743298      -1.5339402718      0.0237955646
H      -4.1537170166      -0.706989707      0.3701928895
H      -4.1705972843      -2.4132581269      -0.0813143113
H      -3.1497039341      -1.2660529838      -0.9594367142
C      -0.4889778105      3.7416547567      -0.7991683682
H      0.0094208145      3.5424837555      0.1525974272
H      -1.0362975363      4.682661673      -0.7017460201
H      0.2866346031      3.8864905061      -1.5525814896
C      -3.0692456819      2.3370154325      0.0094172909
H      -3.8242692314      1.5955835561      -0.2572957767
H      -3.5525980347      3.3165388036      0.0394403964
H      -2.717216764      2.100006748      1.0122958142
C      -2.4097174007      2.6536191786      -2.9240646724
H      -1.6847831808      2.5856448279      -3.7353724752
H      -2.8432759602      3.6565915753      -2.9503858885
H      -3.2128719226      1.9461666233      -3.1397462683
C      -0.8128331453      2.3037444041      3.2532197658
H      -0.8881298777      3.0093191972      2.441551414
C      0.1895418817      2.283560302      4.2495034261
H      1.0190290856      2.9666302237      4.3221888768
C      -0.0750245558      1.2033984671      5.1153075219
H      0.5221479304      0.9053027188      5.9618381445
C      -1.2624523403      0.5723827942      4.6732566939
H      -1.7264327497      -0.2853620138      5.1276162673
C      -1.721102938      1.2546316021      3.5315093969
H      -2.5977650323      1.0140635346      2.9582304701
C      2.1842799414      0.5543971876      0.9513210232
H      1.7590093721      0.6407044645      -0.0304584004
C      2.5940932689      -0.6407991805      1.5766462139
H      2.5462787816      -1.6264333114      1.1452079306
C      3.0285501501      -0.3247787596      2.8819101239
H      3.3926569115      -1.0253204758      3.6139775251
C      2.8723563827      1.0632851159      3.0704357451
H      3.1196421138      1.6105986777      3.9650908123
C      2.3429104258      1.6100362086      1.8733278396
H      2.1177985805      2.6488532435      1.6929991778
C      -1.4744513005      -2.1387734943      -3.0705703131
H      -1.7466096105      -2.6909881751      -2.1868952007
C      -2.0488944357      -0.9263996257      -3.4976031969
H      -2.8418307765      -0.3942541265      -3.0030513363
C      -1.3735991909      -0.5091187703      -4.6657790219
H      -1.5875905965      0.3797154385      -5.2367077327
C      -0.3999838059      -1.4935109012      -4.9783704287
H      0.270498774      -1.4777694211      -5.8215645515
C      -0.4608924205      -2.4934664132      -3.9897532962
H      0.1649960418      -3.3678709345      -3.9316421138
C      1.2075834835      1.9506293246      -3.6725811319
H      0.4965003669      2.7545141245      -3.7549321558
C      1.53208584      1.0230830767      -4.684224625
H      1.1056039512      0.992553504      -5.6728014162
C      2.5039855951      0.13798162      -4.1688857485
H      2.9462682287      -0.6953800877      -4.6908886223
C      2.7979851218      0.5367795306      -2.8438514299
H      3.5031851333      0.0621683745      -2.1837263963
C      1.9978982975      1.6544172485      -2.5377155656
H      1.9827438304      2.190540875      -1.6056922121
C      0.6622910693      -1.7813845054      3.9956615968
C      1.5105236303      -1.9668640671      -1.7501213599
Si      -2.1396470191      -1.8548161072      1.2520881899
Si      -1.654375892      2.3205973204      -1.2281694045
Zr      0.4986481702      0.1717003111      2.8235289527
Zr      0.3679084016      -0.3285159856      -2.8450093672
H      2.1265389067      -2.5762775657      -2.4172040909
H      0.8098957384      -2.6306693521      -1.2397258891
H      2.1730045636      -1.5332483364      -1.0015983454
H      -0.3180559396      -2.1392767534      4.3126923589
H      1.2802479206      -1.6948624051      4.8937449531
H      1.1141389915      -2.5464554961      3.3577497872
79
C31H44Si2Zr2  -> ZrMeZrMe isomer 3 Me outout @ BP86/TZVP/LanL2DZ
C   -1.1164096505   0.7118589111   -0.5936954698
C   1.1223146132   0.4764281533   0.7984140354
C   0.0016417446   0.561493427   0.1001155988
C   0.0233891903   1.3667453472   -3.394304902
C   0.3442767115   -0.0992504665   3.7409624056
H   1.0191317126   1.0096411323   -3.0919089843
H   -0.6593212485   -0.4507001077   3.4587924242
H   0.1592121298   2.1315114672   -4.1759570117
H   0.2860301226   0.2966905823   4.767776037
H   -0.5188583467   0.5189867711   -3.8403356041
H   1.017473017   -0.9698156953   3.751673565
C   -2.5481867502   2.8020273308   -2.6397957691
C   2.567924524   1.9418580604   3.3236333801
H   -3.1746114521   2.0376930039   -3.121104891
H   3.3307911552   1.1698178538   3.4959992779
H   -2.2608428557   3.5282859339   -3.4180206291
H   2.2947407106   2.3583105339   4.3072436001
H   -3.1566444375   3.3424619595   -1.9010736299
H   3.0176598965   2.7571307406   2.739300788
C   0.0328371918   3.574597157   -1.2185806056
C   -0.2761814991   2.6868678379   2.5448835545
H   -0.5583063568   4.1153871422   -0.463724721
H   0.1350525337   3.5681852398   2.0297502627
H   0.2838666808   4.2845297456   -2.0227451305
H   -0.5232350318   2.9829338089   3.5768619592
H   0.9667375517   3.2468442515   -0.7397982327
H   -1.2056450359   2.4045256492   2.0307022591
C   -3.9490886783   1.1160333056   1.7280316046
C   3.879315097   1.616568324   -1.357527556
H   -3.3694997225   1.2201576888   2.6426880485
H   3.2672832837   1.9777427951   -2.1807303116
C   -5.0058151713   0.18767258   1.5046613789
C   4.9530537418   0.6859014128   -1.4543800091
H   -5.3545408912   -0.5596025493   2.2127753195
H   5.2875790404   0.194615319   -2.3644740875
C   -5.5154226431   0.4033651902   0.1987558999
C   5.4988986021   0.5041158902   -0.157701
H   -6.3186895765   -0.1533233028   -0.2782407348
H   6.3226145754   -0.1552344564   0.1055169491
C   -4.7977827449   1.4912257543   -0.376578743
C   4.7864307704   1.3508563611   0.7397816468
H   -4.9640669029   1.904740251   -1.3662674835
H   4.976326966   1.4490665717   1.8039904671
C   -3.8398683163   1.9377648707   0.56774055
C   3.7953459025   2.0436092558   0.0002201269
H   -3.1434533753   2.7610284064   0.43942848
H   3.093154095   2.7736111069   0.3908829147
C   -1.470913354   -2.1241911311   1.0049394528
C   1.4729613224   -1.7342796565   -1.6090969943
H   -0.5076028816   -1.7334692826   1.3238882511
H   0.5049843029   -1.2741550132   -1.7941585656
C   -1.7740093512   -2.6656587013   -0.2748234274
C   1.7909115987   -2.6195197325   -0.5422478138
H   -1.0756676073   -2.8011975771   -1.0957411312
H   1.1003832916   -2.9886147085   0.2105819539
C   -3.1518865939   -3.0111710034   -0.295458536
C   3.1710172018   -2.945879695   -0.6324670971
H   -3.6865878733   -3.4555351149   -1.1300208485
H   3.716419792   -3.6072876941   0.0345565456
C   -3.7089721133   -2.6638201786   0.9637565439
C   3.7143461539   -2.2457706821   -1.7423996002
H   -4.7416650687   -2.8189802664   1.266426698
H   4.7457414294   -2.296799561   -2.0831400244
C   -2.6680640991   -2.1102929349   1.7690727713
C   2.6628993375   -1.4916411734   -2.3458342524
H   -2.7660102177   -1.7713608709   2.7979143033
H   2.7475304378   -0.8681777272   -3.2331112065
C   -3.8168863302   -0.8424349345   -2.2264442742
C   3.8468579617   -1.4283328834   1.839011029
Si   -0.9379799455   2.086574893   -1.9097319553
Si   0.9721489777   1.2468874129   2.5416926775
Zr   -3.0581928656   -0.4293655179   -0.0939305126
Zr   3.0582249528   -0.4217673692   -0.0739391557
H   -3.9922727777   0.1069418793   -2.7570203573
H   -4.7574656476   -1.4155402084   -2.271539403
H   -3.0534654488   -1.4122916347   -2.7821508991
H   4.8194587204   -1.9356418232   1.729026945
H   3.1178797813   -2.1786916914   2.1875188968
H   3.9655620406   -0.671868964   2.6312879592
79
C31H44Si2Zr2  -> ZrMeZrMe isomer 3 Me outout  @ B3LYP-GD3BJ def2tzvp
C      -1.4758848005      0.5688957878      -0.0897090249
C      -1.4679407574      3.1107894955      -0.6973941766
C      -1.4403965444      1.8403240251      -0.3924528317
C      -1.6207980629      -0.6872047642      -2.8505708788
C      -1.492994663      4.5326218715      1.9883486745
H      -1.3406580392      0.2580030547      -3.3160450681
H      -1.1959861371      3.6299891296      2.5234971498
H      -2.2198480645      -1.2528344089      -3.5687370936
H      -2.0561652637      5.1630300719      2.681255858
H      -0.7044937302      -1.2494650943      -2.6586563628
H      -0.5842743587      5.068952367      1.7071885367
C      -3.1537534289      -2.0676835812      -0.6435236149
C      -3.1785282757      5.7394893279      -0.2052049935
H      -2.3217172168      -2.7284199154      -0.4029899974
H      -2.3763122756      6.4037279335      -0.5232323245
H      -3.7297687635      -2.5410331462      -1.4432713595
H      -3.7263051344      6.2434629552      0.5955972723
H      -3.8048277128      -1.9999785607      0.2278176963
H      -3.8696300959      5.6083503151      -1.0376799496
C      -4.1252326011      0.600972327      -1.6789441314
C      -4.0266806461      3.1209072416      1.0366234094
H      -4.7782450746      0.7027369327      -0.8103356344
H      -4.742319695      2.9915111369      0.2229635244
H      -4.6947397327      0.1095820372      -2.4716541241
H      -4.540533018      3.6285281687      1.856781172
H      -3.8649466897      1.6045765223      -2.0139748712
H      -3.7331364878      2.1291495573      1.3771151911
C      -2.3724258235      0.5235274954      3.3929329326
C      -2.3390129162      3.1558471204      -4.189021962
H      -2.5966190039      1.5756849033      3.4622491999
H      -2.5795448958      2.1071038772      -4.2595162153
C      -1.4636822013      -0.1921733708      4.2059106007
C      -1.4133444257      3.8568054632      -4.995331952
H      -0.8639820405      0.224564484      4.9974984645
H      -0.8101305338      3.429909442      -5.7787573262
C      -1.4632639101      -1.5361081878      3.7847199795
C      -1.4004859826      5.202527943      -4.5789577612
H      -0.8570185096      -2.330580929      4.1884100728
H      -0.7805146999      5.9877171156      -4.9801757627
C      -2.4003974242      -1.6623378649      2.7315515565
C      -2.3468782558      5.3446879245      -3.5358751044
H      -2.6278758397      -2.569244566      2.1998582391
H      -2.5692530053      6.2557848686      -3.009354844
C      -2.9675862601      -0.3966554903      2.4963117879
C      -2.931026492      4.0866947765      -3.3016895687
H      -3.7108947942      -0.1586814899      1.7562712769
H      -3.6816002228      3.8598746046      -2.565832395
C      1.0246544949      1.8665350753      1.545688002
C      1.039806817      1.7844591072      -2.3247430639
H      0.6108143431      2.6832044294      0.9805976878
H      0.616322773      0.9635760099      -1.7725243814
C      1.7575585329      0.778282475      1.0222786426
C      1.7717277534      2.8650272796      -1.7840409657
H      2.0277113322      0.6303580304      -0.0085195998
H      2.0309872823      3.0033726719      -0.7491404167
C      2.0649418245      -0.0961228798      2.0854519007
C      2.0958601405      3.7463973702      -2.8363175087
H      2.6115757132      -1.0199516795      2.0061410035
H      2.6448592037      4.6675875365      -2.7429590351
C      1.5099498428      0.4403029279      3.265277108
C      1.5515971061      3.2229284547      -4.0267699294
H      1.5747750593      0.0038641089      4.2483992412
H      1.6294357463      3.6674641914      -5.0053727683
C      0.8651291084      1.6569976496      2.9305900978
C      0.8967670516      2.0068267307      -3.7096611007
H      0.3547301403      2.3145707541      3.6144898778
H      0.3921134886      1.3565525199      -4.4047417122
Si      -2.5793704841      -0.3859534725      -1.2575237959
Si      -2.528888784      4.1098587948      0.4723955403
Zr      -0.4977958974      -0.1647700463      1.8220960094
Zr      -0.4691878896      3.8303532836      -2.6038391717
C      0.2453448583      5.8686841014      -1.8639197708
H      0.810908135      6.4305205422      -2.6123647163
H      -0.5926916613      6.4954790995      -1.5559530253
H      0.8979699547      5.724230734      -0.9976144834
C      0.2134639795      -2.2151749207      1.112581011
H      0.7652850355      -2.7679507239      1.8778885147
H      -0.6265928529      -2.8398993937      0.8065397365
H      0.8783242492      -2.0913863591      0.2524572256
89
C33H50N2Si2Zr2  -> ZrNMe2ZrNMe2 isomer 1 outout @ BP86/TZVP/LanL2DZ
C    -1.2833678501    -0.3595406945    0.630249372
C    -0.0271435428    -0.5303104511    0.2515672888
C    -4.7238064026    -1.1041748363    -0.5321750033
H    -5.1795988039    -1.2937706553    0.4341481079
C    -5.185582376    -0.1815764418    -1.5188328613
H    -6.0600430328    0.4604934618    -1.4451362156
C    -4.3208141083    -0.273228228    -2.6374689371
H    -4.4121012235    0.2910623447    -3.5617150591
C    -3.3094567424    -1.229511453    -2.336356406
H    -2.5044462801    -1.5390703322    -2.9984698972
C    -3.5751707901    -1.7584142452    -1.0433335449
H    -2.9873708691    -2.5152879416    -0.5343300526
C    -0.7649228759    1.6165985623    -1.9057201915
H    0.1117937629    0.9772324582    -1.8491120158
C    -1.1268681955    2.6083326441    -0.942924687
H    -0.5409553677    2.8838337023    -0.0705496955
C    -2.3517983585    3.1916376136    -1.3510310344
H    -2.8940882899    3.9812415715    -0.8378752988
C    -2.7733357666    2.5377772534    -2.5421086986
H    -3.6696408091    2.7749550953    -3.110664799
C    -1.7687390363    1.5907545542    -2.9015333703
H    -1.7808983049    0.945106829    -3.7760068036
C    -3.4161177499    -1.8880436801    2.513074262
H    -4.221310893    -1.1449883372    2.4244894504
H    -3.4858649748    -2.3354478175    3.5181348337
H    -3.5932666503    -2.6908426509    1.7829685257
C    -1.6737086121    0.2548627432    3.7164698683
H    -0.7221180071    0.8003268347    3.7828938591
H    -1.8546773872    -0.2260095449    4.6922182212
H    -2.4734464647    0.9918563979    3.5563686548
C    -0.4471472246    -2.4398167009    2.8498596338
H    -0.6708323843    -3.3866990028    2.3361330924
H    -0.4992369979    -2.6232365239    3.9349444216
H    0.586267138    -2.1674637584    2.5911050311
Si    -1.6937127002    -1.0805322869    2.3498668435
Zr    -2.8886617457    0.7187757443    -0.7096675781
C    1.2227623899    -0.724459545    -0.1459838718
C    3.1175054112    -2.951063604    -1.5187492511
H    3.7310657667    -2.3006280599    -2.15708982
H    3.0428559203    -3.9308321966    -2.0181995319
H    3.6487973173    -3.0897300776    -0.5671099299
C    0.6345470209    -1.9297742069    -2.994610768
H    -0.37392283    -1.4988055994    -2.9124181557
H    0.5576711345    -2.8671604556    -3.5692388409
H    1.2481407251    -1.233250005    -3.5860921857
C    0.3492006887    -3.7203012134    -0.5225874119
H    0.7979681857    -4.0781222413    0.4160441041
H    0.3221043001    -4.5644203772    -1.2303057955
Si    1.3561576215    -2.2746050353    -1.2534261212
C    3.2824956339    1.2217196948    2.9651553544
H    4.0529666352    0.7161470094    3.5419526686
C    3.4538221854    2.4242831116    2.2227989826
H    4.3661422847    3.0146754174    2.1745779141
C    2.1971306535    2.7607660998    1.6346237017
H    1.9946175035    3.6361074507    1.0218028113
C    1.276300135    1.7381288912    1.9584694826
H    0.2409614432    1.659369141    1.6382152775
C    1.948347784    0.7853771364    2.7842803168
H    1.496490669    -0.1004248591    3.2206772612
C    3.1828491572    0.8657890843    -2.134429212
H    2.4979402799    0.2879240351    -2.7465068289
C    4.480156018    0.4673317677    -1.7279562773
H    4.9618327818    -0.4751979498    -1.9711437089
C    5.0414255904    1.5187753132    -0.9444865623
H    6.0324663322    1.5345804486    -0.4972689061
C    4.0909392901    2.571203532    -0.8856667997
H    4.227450218    3.5240695473    -0.3820027729
C    2.9307832702    2.1606665568    -1.5968346428
H    2.0231738604    2.7433707219    -1.738519585
Zr    3.06183847    0.5993185013    0.4493360861
N    -4.0001057218    1.645585367    0.8474726596
N    4.3805574632    -0.9567870045    1.0174024793
C    3.9132107744    -1.8600344165    2.0687858855
H    2.8456139604    -1.7183254046    2.2812962927
H    4.0374374312    -2.9168268639    1.7556944693
H    4.4813429233    -1.7334747257    3.0151848964
C    5.7735114748    -1.2658442483    0.731786424
H    5.8907292015    -2.318782881    0.4008252247
H    6.1869452134    -0.621600881    -0.0511081612
H    6.4081676666    -1.1452833165    1.6355790733
C    -5.394129668    1.5505993984    1.2699970606
H    -5.9386076149    2.498769449    1.0754887287
H    -5.9310992869    0.7466934277    0.7583533191
H    -5.4648316509    1.3637438799    2.3609136428
C    -3.3910264123    2.7444124145    1.6025120357
H    -3.5381191226    2.5970740262    2.6903570026
H    -2.3100637004    2.8106109694    1.4324214372
H    -3.8503465228    3.7235807438    1.3492877817
H    -0.6859872788    -3.4190474767    -0.3061302898
89
C33H50N2Si2Zr2  -> ZrNMe2ZrNMe2 isomer 1 outout @ B3LYP-GD3BJ def2tzvp
C    -1.2152617604    0.7935950039    0.4953199169
C    -0.0193714687    0.2938961203    0.6553870507
C    -4.6552673522    -0.2359041523    1.4776621857
H    -5.1333468477    0.721390559    1.5799305461
C    -5.0956164326    -1.3128839234    0.6689039135
H    -5.976618649    -1.3300371122    0.0484652836
C    -4.1844371502    -2.3741112264    0.8306568113
H    -4.249843744    -3.3383322759    0.3565132461
C    -3.1649898277    -1.947782024    1.7110603265
H    -2.3134375026    -2.5258856861    2.029038047
C    -3.4709988776    -0.6314215267    2.1227831742
H    -2.8858172101    -0.0310572485    2.7942211438
C    -0.9012236617    -1.8264054595    -1.4230527539
H    0.0177381934    -1.799689762    -0.8680510736
C    -1.2976331921    -0.8836289299    -2.4055210654
H    -0.7112988776    -0.0477923673    -2.7459109558
C    -2.57982427    -1.2413691171    -2.8595750601
H    -3.162012923    -0.7206534113    -3.6006115862
C    -2.9935785624    -2.3855474586    -2.1415926273
H    -3.9338733323    -2.8992117041    -2.261707439
C    -1.9361977197    -2.7612903837    -1.276219552
H    -1.9342977776    -3.602198673    -0.6031440331
C    -3.187600474    2.8151039833    1.8879260685
H    -3.9639248351    2.6517687423    1.1405463659
H    -3.2504942733    3.85691418    2.2133604655
H    -3.4031052344    2.1893639508    2.7542285123
C    -1.293510366    3.8360016124    -0.1757081695
H    -0.3305569902    3.8055189521    -0.6821477684
H    -1.3995958418    4.8240520722    0.2814551832
H    -2.069690946    3.7406591295    -0.9338544617
C    -0.2267397443    2.8961358188    2.5215243496
H    -0.4759236608    2.3555199585    3.4359949277
H    -0.2194040926    3.963843595    2.7539724112
H    0.7836104711    2.599638554    2.2378011386
Si    -1.4757477457    2.5184730322    1.1611994167
Zr    -2.8903264466    -0.5132878425    -0.3908085456
C    1.1654492325    -0.2355140174    0.827130332
C    2.9239334492    -1.5480974801    3.1078400718
H    3.6589215397    -1.9381419191    2.4070531858
H    2.8451687598    -2.2515467627    3.9416871955
H    3.3092540455    -0.6080792126    3.5026543247
C    0.5805736279    -3.069166129    1.953812067
H    -0.252297288    -3.049628016    1.25034967
H    0.2330832568    -3.5498150738    2.8722442467
H    1.3569640591    -3.7110086026    1.5336468794
C    0.1267740684    -0.6266023561    3.7035603174
H    0.5154776488    0.3296091536    4.0563031874
H    0.0875644359    -1.3111111927    4.5544586365
Si    1.2207902846    -1.3268381402    2.3423843402
C    3.3990632746    2.5972884563    -1.1891968182
H    4.2164404914    3.0891654139    -0.6893021936
C    3.4920798278    1.8485500939    -2.384547634
H    4.3879828503    1.6982490894    -2.964560841
C    2.1944109161    1.3777878779    -2.7059860977
H    1.9324371411    0.7793456636    -3.5628466529
C    1.3195283025    1.7905138091    -1.6895234245
H    0.2697457886    1.5728503089    -1.6084243022
C    2.0653477127    2.548511108    -0.7505690102
H    1.6702664798    3.0071954662    0.1379748591
C    2.7245823957    -2.4181320385    -0.859326636
H    1.9537558197    -2.9262912038    -0.3114669002
C    4.0491131414    -2.211047443    -0.4328710583
H    4.4669068598    -2.5266769737    0.5070522118
C    4.7332200502    -1.5085887523    -1.4552640876
H    5.765605858    -1.2010468534    -1.4416144048
C    3.8291433876    -1.2969143527    -2.5139153375
H    4.0513492521    -0.7988908102    -3.4420641444
C    2.5801037818    -1.8368499978    -2.1403359275
H    1.67835036    -1.8293560733    -2.7303327678
Zr    2.9613204209    0.1362555631    -0.5542344644
N    -4.0136608754    1.0064348562    -1.2797944036
N    4.3352936328    0.5615318273    0.9531027826
C    3.9860837165    1.6606465147    1.8397382143
H    2.9462278471    1.9569693094    1.7218965297
H    4.1117235952    1.3631254838    2.8886873283
H    4.6205929285    2.5446185589    1.676028137
C    5.6671225687    0.1004029011    1.2775762414
H    5.7281900679    -0.2177910297    2.3277670877
H    5.9683709393    -0.7395801614    0.6596592442
H    6.4133042963    0.8980969148    1.1422712213
C    -5.4058640106    1.4019884907    -1.2130652085
H    -5.908989933    1.251480551    -2.1800197387
H    -5.9570051057    0.8407123921    -0.466673504
H    -5.502033976    2.4699343228    -0.9701910515
C    -3.3711609728    1.7790984519    -2.3328350312
H    -3.5397201348    2.8516362446    -2.1778186449
H    -2.2944654549    1.6268172033    -2.3477202506
H    -3.7713281072    1.5322724047    -3.3276335597
H    -0.8897051288    -0.460788819    3.3507843908
89
C33H50N2Si2Zr2  -> ZrNMe2ZrNMe2 isomer 2 outout @ BP86/TZVP
C    -0.8898095303    0.6724656135    0.0335838116
C    -2.1086386941    0.2280860658    -0.2322797643
C    2.6562753992    0.1242759415    -1.0210948911
H    3.0448084022    1.1337879294    -0.9308864381
C    3.205756495    -1.0512174672    -0.4246641734
H    4.0909145922    -1.1043376723    0.2047768637
C    2.411493364    -2.1532477301    -0.8306416055
H    2.579563448    -3.1931566119    -0.5656449259
C    1.3566524575    -1.6608791275    -1.6502811542
H    0.5829102211    -2.2567559001    -2.127809439
C    1.5273519246    -0.2562080625    -1.7856898752
H    0.8956194385    0.4074344274    -2.3650915704
C    -1.0773108401    -2.2371616989    1.4856085959
H    -2.0548746964    -2.0601314606    1.0412667066
C    -0.5701450473    -1.6111442557    2.6634516684
H    -1.1142925949    -0.9192912978    3.2989252032
C    0.7392620572    -2.1006401767    2.8995088514
H    1.3918456863    -1.8237283099    3.7236078542
C    1.060882979    -3.006137537    1.8525979234
H    1.986043039    -3.5709274687    1.7675625528
C    -0.0754475952    -3.1079737615    0.9939033249
H    -0.155644792    -3.7407720468    0.1132122439
C    0.7706226927    3.1141934451    -1.2808696452
H    1.7204939934    2.8703345823    -0.7848118497
H    0.7268624273    4.2101847549    -1.3902472279
H    0.7846593202    2.6846370396    -2.2934585358
C    -0.5731419672    3.4890908682    1.4100293885
H    -1.371096244    3.2332694909    2.1221976992
H    -0.6123045663    4.5757275651    1.2296200975
H    0.3895118885    3.2608755462    1.8879627328
C    -2.2705526465    3.2503619782    -1.1417581169
H    -2.3401215105    2.8705699074    -2.1720095492
H    -2.2076906816    4.3495418466    -1.1879953011
H    -3.2037741077    2.9772075339    -0.62803781
Si    -0.7344181154    2.553154316    -0.246877917
Zr    0.8986833887    -0.7069303152    0.7017122042
C    -3.329502962    -0.1998365857    -0.5286817013
C    -4.8088147426    -1.2571673713    -3.3060408859
H    -5.4890371536    -2.0197431324    -2.8998138564
H    -4.4706342718    -1.6268351587    -4.2886675129
H    -5.3775868456    -0.3344171977    -3.4874819157
C    -2.4844480722    -2.7524901431    -2.0869570432
H    -1.5265743266    -2.7199730295    -1.5493282971
H    -2.3145584031    -3.2148623535    -3.072799092
H    -3.1614321307    -3.407048326    -1.5167955864
C    -2.1048698488    0.0254262219    -3.4282633557
H    -2.6205369959    0.9422760884    -3.7538862385
H    -1.8510037012    -0.5537325233    -4.3304550683
Si    -3.2220458191    -0.9983704321    -2.2668909324
C    -7.6236536931    -0.0453114492    0.1532452783
H    -8.25249898    -0.868720951    0.4830942034
C    -7.4340004477    1.1838655007    0.8370963877
H    -7.9267675803    1.4742516965    1.7613204017
C    -6.5531094969    1.9947935161    0.0567725092
H    -6.2242861597    3.0025680617    0.2998703637
C    -6.1777753664    1.2508945639    -1.0876619404
H    -5.510853783    1.5890352707    -1.875590665
C    -6.8383188171    -0.0118702195    -1.0269184622
H    -6.8023171747    -0.7839448685    -1.7857198538
C    -3.2216864449    0.7197058599    2.5317589577
H    -2.2183981924    0.6183001145    2.1274075307
C    -3.9485434007    -0.2549748355    3.2571804359
H    -3.5832783269    -1.2393738891    3.5359241367
C    -5.2420769512    0.2760881681    3.5392321009
H    -6.0387578614    -0.2138784936    4.094514026
C    -5.2998093604    1.5878296341    2.9977678645
H    -6.1412915242    2.2702310918    3.0708977856
C    -4.0634166737    1.8539166249    2.35137244
H    -3.7924084475    2.772307707    1.8358239692
Zr    -5.139243771    -0.0150129511    0.9781831962
N    1.9262818086    0.6500593366    1.9798324762
N    -5.5080888339    -2.0634287706    1.3800481919
C    -5.795948597    -2.9041329843    0.2202926
H    -5.6287098929    -2.3659208291    -0.7208710703
H    -5.1284961747    -3.7893280826    0.2055497131
H    -6.8417749693    -3.2802543081    0.2238697489
C    -5.6911944991    -2.8665375946    2.5799238738
H    -4.9915736122    -3.7275789598    2.5973067548
H    -5.5329312782    -2.2872101242    3.495302301
H    -6.7171873174    -3.2903326192    2.625959035
C    3.2835162642    1.1875586897    1.9810345712
H    3.8729065412    0.7861836936    2.8326600354
H    3.826598528    0.9549157932    1.0608598386
H    3.2721854505    2.2902330558    2.0974076396
C    1.3132079236    1.0254446248    3.2579926559
H    1.385205886    2.118946567    3.4168512299
H    0.2487337949    0.7691276166    3.2943351546
H    1.8238838296    0.5433148886    4.1185635552
H    -1.1726733506    0.3236162652    -2.9307779677
89
C33H50N2Si2Zr2  -> ZrNMe2ZrNMe2 isomer 3 inin @ BP86/TZVP
C    -1.1322381745    0.6324039343    0.754345596
C    1.1713108196    -0.6693196933    0.6410040786
C    0.019492141    -0.0179786655    0.6914362424
C    -1.4526551936    3.6761876384    1.7391974831
C    1.493013599    -3.8348305774    1.1028219545
H    -0.6628461659    3.9765930402    1.0326880501
H    0.7008936133    -4.0128917812    0.3584768931
H    -1.3194179693    4.2796484611    2.6521089876
H    1.3620994513    -4.5822531556    1.9025379952
H    -2.422024013    3.9561441184    1.3033688259
H    2.4608678562    -4.0382662239    0.6233729008
C    -2.8797417512    1.4152302943    3.254635293
C    2.9264123259    -1.8583919654    2.9698280799
H    -3.7815476363    1.2808578458    2.640138448
H    3.8261894683    -1.6225809484    2.3835674285
H    -3.0763099293    2.2290685687    3.9713216339
H    3.1253004982    -2.7805723575    3.5395966623
H    -2.7351459364    0.4922856751    3.8372777053
H    2.7837510273    -1.0460151488    3.6991530714
C    0.1377932475    1.7612694293    3.4482100887
C    -0.0904752885    -2.2321445097    3.1129951578
H    0.4144637087    0.7345352275    3.7259700524
H    -0.3655343043    -1.2662934303    3.5594886141
H    -0.1508194853    2.2938122285    4.3690344757
H    0.2009817819    -2.9111529758    3.930812034
H    1.0340355465    2.2565513525    3.0492184851
H    -0.9883999172    -2.6537001749    2.6399682337
C    2.7358098164    2.3950725727    0.7159774953
C    -2.6973959262    -2.4021491251    0.3222810507
H    1.7673822311    2.8527978809    0.8961474324
H    -1.728650121    -2.8833604638    0.4211809186
C    3.3603054346    1.4158185444    1.5441688183
C    -3.3193861258    -1.5745742793    1.3036595716
H    2.937422757    0.9866653483    2.4458831252
H    -2.8939487793    -1.3014201747    2.2630779467
C    4.6157879196    1.0992458801    0.9774253703
C    -4.5763673324    -1.1683916642    0.8009819228
H    5.3359481555    0.3891042927    1.3773642638
H    -5.2952841613    -0.5349158391    1.3155215006
C    4.7695100814    1.8756101247    -0.2145578519
C    -4.7335339755    -1.7354989184    -0.5031985484
H    5.6361128641    1.8806304211    -0.8717281659
H    -5.6019405113    -1.6312886406    -1.1496539542
C    3.6191928038    2.6982604443    -0.3521178807
C    -3.5837857303    -2.5235023026    -0.7789606695
H    3.4376768673    3.4106755042    -1.1529630768
H    -3.4046269633    -3.0926108349    -1.687720524
C    4.1083251656    -1.9982319005    -0.6546385563
C    -4.0733679338    2.1571385603    -0.2934790412
H    4.2830564559    -2.4486537464    0.3191070124
H    -4.2460138815    2.4385002007    0.7422025356
C    4.9704288324    -1.0814921539    -1.3150099849
C    -4.9368432359    1.363145151    -1.0958184477
H    5.924042778    -0.7198289401    -0.941525998
H    -5.889568562    0.9437015133    -0.7859022737
C    4.3815772245    -0.7444899207    -2.564798068
C    -4.3507268735    1.2398496518    -2.3855959654
H    4.805932267    -0.0692504467    -3.3044809084
H    -4.7766158545    0.6973693835    -3.2267252188
C    3.163567903    -1.4738722138    -2.6805491923
C    -3.13307675    1.9789828001    -2.380559925
H    2.4739407021    -1.4470926125    -3.5188616908
H    -2.4453738543    2.0930346051    -3.2130959509
C    2.9927891923    -2.2423753803    -1.5049358009
C    -2.9598364874    2.5405195162    -1.0935396768
H    2.1541471855    -2.8946376545    -1.2892449185
H    -2.1208121457    3.1480547847    -0.7738245346
Si    -1.3232092251    1.8238229635    2.2184767621
Si    1.366333156    -2.0884586746    1.8850790213
Zr    -2.8103873201    -0.0428229525    -0.7656499841
Zr    2.8452702219    0.2498822136    -0.749905862
N    -1.7772906866    -0.708608042    -2.4874850951
N    1.8076900931    1.1929862013    -2.3339149519
C    -0.7720955199    -1.7488227467    -2.2745742547
H    -1.1040160738    -2.7383766121    -2.6574975632
H    0.1618341376    -1.4772681358    -2.8024268448
H    -0.4975289657    -1.8442733195    -1.2158094895
C    -1.992597165    -0.5691793626    -3.9192767371
H    -1.0619202192    -0.2553535414    -4.4368871915
H    -2.2951978831    -1.5361062108    -4.37577559
H    -2.7726788377    0.1624096609    -4.1548840793
C    2.0208680409    1.2965910237    -3.7690381486
H    2.8003974417    0.6150512623    -4.1255574381
H    1.0893626556    1.0743595112    -4.330719665
H    2.3230484817    2.326555777    -4.0567588647
C    0.8028616349    2.1822540634    -1.9473361956
H    1.1341060829    3.222265773    -2.1587934962
H    -0.1319508425    2.0031904998    -2.5118149125
H    0.5300475399    2.0981103538    -0.8871438615
89
C33H50N2Si2Zr2  -> ZrNMe2ZrNMe2 isomer 4 inout @ BP86/TZVP
C    -3.269333783    1.1413945926    0.09851277
C    -4.4725199949    0.6239296197    -0.105327712
C    0.3250402544    0.9364630963    -1.1335524891
H    0.696706681    1.9433865529    -0.9702837719
C    0.9182631591    -0.2694927765    -0.6538481736
H    1.8370526052    -0.3535669351    -0.0779548755
C    0.1197873693    -1.3539969835    -1.1022545602
H    0.3167536567    -2.4074466955    -0.9246746609
C    -0.9833901261    -0.8213068441    -1.8237542047
H    -1.7729751004    -1.3952702723    -2.3031189527
C    -0.841757381    0.5948758794    -1.8592582694
H    -1.5202138562    1.2878340998    -2.3469306067
C    -3.0946996351    -1.7840380658    1.4608278315
H    -4.095529712    -1.6826708123    1.047440556
C    -2.5944416914    -1.1233085356    2.6242461424
H    -3.165640432    -0.4786254999    3.2837685903
C    -1.2354874449    -1.4862168308    2.7904136279
H    -0.5704403522    -1.1472787191    3.580940799
C    -0.8790908444    -2.3451551561    1.7139210555
H    0.0920942708    -2.8137925577    1.5722167008
C    -2.0423338919    -2.5543940322    0.9133938226
H    -2.1042125447    -3.1795847654    0.025849882
C    -1.5183939992    3.8053734443    -0.439933954
H    -0.8398143204    3.4835838687    0.3622624481
H    -1.6254740379    4.9011958589    -0.3885094895
H    -1.050840765    3.5679919675    -1.4069904495
C    -4.0881495499    3.9003961404    1.2138792014
H    -5.065492008    3.4367623558    1.4141749969
H    -4.2376132763    4.9720212299    1.0046656937
H    -3.4803221736    3.8146294235    2.1277255155
C    -4.2036804232    3.4734234194    -1.8378780247
H    -3.7028096956    3.085619901    -2.7378949588
H    -4.2752530871    4.5685604891    -1.9390830314
H    -5.2238681056    3.0643503675    -1.8215367357
Si    -3.2450919691    3.018614468    -0.2508004164
Zr    -1.3371626021    -0.0579531239    0.6133168789
C    -5.6624754121    0.1100521696    -0.3799010677
C    -7.4041439864    -1.1002827593    -2.8039843583
H    -8.108983595    -1.5939282428    -2.1196140285
H    -7.2890318702    -1.7513305863    -3.6858767326
H    -7.8585213394    -0.1607682713    -3.1518709361
C    -4.8725328296    -2.5354348991    -1.8535645495
H    -3.8285667033    -2.4380368006    -1.5204978728
H    -4.8721669415    -3.0682315611    -2.8183449411
H    -5.3926777637    -3.1694639444    -1.120191119
C    -4.6817802592    0.1122489022    -3.3856420926
H    -5.1566389058    1.068989736    -3.6495999193
H    -4.6169739355    -0.4977620387    -4.3010584462
Si    -5.674963483    -0.8085886641    -2.0435134086
C    -7.9126455349    -1.2822109001    2.9237900578
H    -7.6803252304    -0.9809727607    3.9422037167
C    -9.1509324685    -1.0680550023    2.2554950507
H    -10.0380031599    -0.6158292425    2.6928036561
C    -9.0494284037    -1.6401273769    0.9509101945
H    -9.8371401827    -1.6677427144    0.2017543473
C    -7.7417798995    -2.1568751821    0.8029432642
H    -7.3488506152    -2.6622462028    -0.074244388
C    -7.0339344207    -1.9300034571    2.0214881208
H    -6.0164039833    -2.2496974206    2.2303648549
C    -8.0495768082    2.0927785132    -0.9097193629
H    -7.3295808548    2.1643812065    -1.7187481066
C    -8.0626643208    2.8851144433    0.2657815841
H    -7.3538106828    3.6726858607    0.507099346
C    -9.1721032601    2.4714007601    1.0640997358
H    -9.4784938452    2.8922704141    2.0180854728
C    -9.8339180173    1.421333441    0.3824041089
H    -10.7247934418    0.9011624837    0.7236182771
C    -9.1309735444    1.1697676763    -0.8286545665
H    -9.3978319692    0.4298990133    -1.5778986496
Zr    -7.4943644053    0.4778083635    1.0284897429
N    -0.3657454247    1.3677037977    1.8415321418
N    -6.606925088    1.5459233106    2.6142296753
C    -5.5239328225    0.8316761112    3.2842363683
H    -5.277821222    -0.1006015336    2.7599475001
H    -4.604647637    1.4493406909    3.2816653376
H    -5.7692674517    0.5884795212    4.3402330853
C    -6.9110752608    2.7499705138    3.3749521039
H    -5.9937277567    3.3415323164    3.5618965105
H    -7.621372642    3.3985823837    2.8518380745
H    -7.3418984882    2.5018417008    4.367966833
C    0.9909451233    1.888483544    1.9200154895
H    1.4964252127    1.5601640259    2.8531618527
H    1.606510027    1.5591899426    1.0762731533
H    0.9970574184    2.9988048537    1.9328427509
C    -1.111698847    1.8283624053    3.0116956898
H    -1.1167392455    2.9364467975    3.0560903972
H    -2.1610063283    1.5077219267    2.9690018512
H    -0.6690594409    1.4653116955    3.9641468846
H    -3.6602257163    0.3318486407    -3.0440084199
85
C31H48BNSi2Zr2  -> ZrNMe2BH3ZrH isomer 1 inin @ BP86/TZVP/LanL2DZ
C    1.5042051872    0.7200993682    0.3092342399
C    -1.0575695973    0.7514195612    -0.3788980599
C    0.2176267938    0.7099664277    -0.0377441128
C    2.6563338839    1.7274680149    3.1431807157
C    -2.2172923677    3.6677117837    -1.0880171267
H    1.862321966    1.1948259771    3.6881539534
H    -1.7331771579    4.0487072072    -0.1760630581
H    2.8607720453    2.6618962941    3.6910834352
H    -3.2897368222    3.5574378563    -0.8819322015
H    3.5679416155    1.1157202157    3.1900672341
H    -2.1121814817    4.4440801295    -1.8634345747
C    3.6125755889    2.9908641455    0.4926521352
C    0.2882076892    2.765279942    -2.4702454949
H    4.434545496    2.2823159361    0.3097932374
H    1.023767843    3.0327779746    -1.6987062711
H    4.009975888    3.8183634361    1.1021691036
H    0.055550416    3.6728365355    -3.0501361374
H    3.3135752502    3.4065120738    -0.4820292828
H    0.7589311353    2.0492924824    -3.1572446172
C    0.7893803421    3.5283349706    1.547580252
C    -2.3123742192    1.4581612115    -3.252392836
H    0.5468583376    3.9964673227    0.5823548393
H    -1.700813508    0.7654159867    -3.8516074593
H    1.1580298124    4.3191615328    2.2203314454
H    -2.5515055608    2.3169800032    -3.9007228792
H    -0.1442584015    3.1302482695    1.9720825663
H    -3.2550557215    0.9460137011    -3.0145145291
C    -3.8492919944    1.6195088127    0.9832812424
C    1.6355737101    -0.5916796792    -2.8186320302
H    -3.1644929845    2.4518313324    1.1077759196
H    0.6121351182    -0.2283681665    -2.8057083792
C    -4.4123220091    1.1711766465    -0.2498344937
C    2.8023230314    0.2156200174    -2.7522680122
H    -4.2764845854    1.630573858    -1.223513861
H    2.8284291296    1.3005025076    -2.7045116779
C    -5.261374977    0.0649826353    0.0340035575
C    3.930980375    -0.6510944454    -2.7271112888
H    -5.86257298    -0.4805171229    -0.6885028948
H    4.9724846716    -0.3394589798    -2.7084582273
C    -5.1936823247    -0.1981204407    1.4228891736
C    3.4557669563    -1.9941016046    -2.8100333703
H    -5.7242722636    -0.9796369178    1.9602797589
H    4.0728945267    -2.8889309934    -2.8366993281
C    -4.3239164817    0.7715234547    2.008920599
C    2.0367734629    -1.9585588858    -2.8636481146
H    -4.0878619198    0.8353382032    3.0663999918
H    1.3771392789    -2.8174195977    -2.9445384486
C    -3.5248522074    -1.886058236    -1.6899955091
C    4.5247049451    -0.6856791615    1.2070922991
H    -4.2432855787    -1.406806101    -2.3501832304
H    4.8414381001    0.3293665953    1.4310043067
C    -3.8281043805    -2.7786796908    -0.618013346
C    5.086537674    -1.5320431386    0.2117095006
H    -4.8183881376    -3.1052110163    -0.3097169288
H    5.9154953199    -1.2807586875    -0.4453403078
C    -2.593952912    -3.2157792851    -0.056985698
C    4.4052351647    -2.7804313855    0.2627354509
H    -2.491183926    -3.8968451301    0.7840196693
H    4.6055163078    -3.6458519918    -0.364369042
C    -1.5379227722    -2.5609502277    -0.741032965
C    3.4216303908    -2.7074976705    1.2884373123
H    -0.468743505    -2.6549102846    -0.5468046176
H    2.753391859    -3.5089398998    1.5883460412
C    -2.1167021221    -1.7512433883    -1.760878128
C    3.4908226115    -1.4083582623    1.8655306368
H    -1.5742759147    -1.1302128397    -2.4643414947
H    2.8762720182    -1.0384331997    2.6802586986
Si    2.1191308244    2.1717474448    1.360203735
Si    -1.3363080953    2.0876582105    -1.7243141141
Zr    2.6863898999    -1.0618626363    -0.5448474576
Zr    -2.8344543797    -0.7103524874    0.4855566851
N    -1.4442807355    -0.9923222939    2.4167725197
B    -2.6486462485    -1.8030873394    2.9702615209
H    -3.4747094522    -1.9285707962    1.9863504622
H    -2.3744761315    -2.9598495173    3.2240373211
C    -1.1014306956    0.2341046968    3.1706326141
H    -1.9869200766    0.8597970401    3.32000921
H    -0.699963268    -0.0341785409    4.1658885741
H    -0.343937708    0.8125613097    2.6245000238
H    1.4806713382    -2.4540510172    -0.3878399079
H    -3.2718482813    -1.2220271416    3.8338233776
C    -0.2155474497    -1.8134990247    2.3059097239
H    0.1632134908    -2.0414138543    3.3201963476
H    -0.4317605195    -2.7636454657    1.8077676842
H    0.5587422793    -1.2759883494    1.7433000796
85
C31H48BNSi2Zr2  -> ZrNMe2BH3ZrH isomer 1 inin @ B3LYP-GD3BJ def2tzvp
C    -1.4373589503    0.8727488511    -0.5194947274
C    1.0239578575    0.8577709883    0.375517635
C    -0.2027564369    0.8369801913    -0.0662740361
C    -2.2936934257    1.7008937809    -3.4485437525
C    2.2710354442    3.7184578012    0.8918783253
H    -1.5150550078    1.0696371944    -3.8798215529
H    1.894987704    4.0321416081    -0.0830857031
H    -2.382702157    2.588327036    -4.0810944409
H    3.3384928911    3.534540379    0.796467897
H    -3.2368596566    1.1601816735    -3.515566369
H    2.1486721052    4.5638075241    1.5742117171
C    -3.3420499355    3.1925391524    -1.0020752973
C    -0.3640846861    3.0887957966    2.1022147985
H    -4.2056387392    2.5455231492    -0.8379393291
H    -1.0408620804    3.2424322297    1.2630688651
H    -3.6473850274    3.9924875129    -1.6812489543
H    -0.1426202742    4.0648177371    2.5405490002
H    -3.089854243    3.6491484928    -0.04265879
H    -0.8884467695    2.5067004176    2.8576136881
C    -0.4401966366    3.4694515451    -1.8504001064
C    2.0628488357    1.7406260626    3.2094952632
H    -0.2547466516    3.9883945255    -0.9096756364
H    1.38228199    1.1200367239    3.7964794269
H    -0.6740889553    4.2231133418    -2.6061853354
H    2.286159697    2.6260409895    3.8107794724
H    0.486731056    2.9736902872    -2.1428509571
H    2.989702912    1.1819653463    3.0863001444
C    3.8749600152    1.4529848025    -0.849344948
C    -1.9155257844    -0.0423935012    2.6902059003
H    3.2420512339    2.288322697    -1.0855878767
H    -0.8784043016    0.2340066567    2.7545834612
C    4.3339099276    1.0906998833    0.4429062327
C    -2.9833860524    0.8238273691    2.3749703544
H    4.1595055065    1.6267405238    1.3567698936
H    -2.9087619897    1.8792482547    2.1825100122
C    5.1335342289    -0.0659439462    0.3100599635
C    -4.1658080906    0.0531347061    2.3230963873
H    5.6450650049    -0.5754120456    1.1089319711
H    -5.154875133    0.4304805541    2.1225877723
C    5.1358509121    -0.4436557249    -1.0421185985
C    -3.8267350212    -1.2889293611    2.6281669135
H    5.6363468282    -1.2962547303    -1.468615098
H    -4.5110076782    -2.1199838565    2.6741270778
C    4.3622639251    0.5040792746    -1.7593869146
C    -2.4356552014    -1.3476754054    2.8525164745
H    4.184653587    0.4791031654    -2.8193068793
H    -1.8686633219    -2.2274485874    3.1031827362
C    3.1620655792    -1.6794379947    2.1111003245
C    -4.4042504676    -0.4167874631    -1.5266542521
H    3.8304144279    -1.1334474504    2.7555462605
H    -4.6321832272    0.5848064306    -1.8475412156
C    3.5285364187    -2.6854299981    1.1806877384
C    -5.0925084915    -1.1412611823    -0.529090551
H    4.5260333253    -3.0428990306    0.9856653312
H    -5.936752573    -0.7883572043    0.0390652961
C    2.3448983848    -3.1592064871    0.5706626943
C    -4.4889085918    -2.4130417801    -0.4197065439
H    2.2949150796    -3.9140089303    -0.195529565
H    -4.7778018869    -3.1973033951    0.2606682969
C    1.2595059749    -2.426781846    1.0890013822
C    -3.4320663883    -2.4793792264    -1.3567358577
H    0.221218726    -2.5154865622    0.812115565
H    -2.7851185289    -3.3235302724    -1.5204484585
C    1.7664072341    -1.5223756966    2.049509098
C    -3.3790685698    -1.2448486184    -2.0386533472
H    1.1835890909    -0.8262331239    2.6207760237
H    -2.6766696919    -0.9783307561    -2.8076875198
Si    -1.86308954    2.2452183295    -1.6918666243
Si    1.2581828763    2.2772148947    1.5828775202
Zr    -2.7525056197    -0.735985104    0.3869169063
Zr    2.7073421118    -0.7448924464    -0.210512564
N    1.4355754795    -1.1717663777    -2.1509164576
B    2.6241359236    -2.0807412311    -2.5562616765
H    3.3790522494    -2.1303208513    -1.5368192107
H    2.304066524    -3.2300936432    -2.7180989622
C    1.1939210791    -0.0178387846    -3.0297797628
H    2.1024210248    0.5565397561    -3.1710124316
H    0.8510843955    -0.3590549195    -4.0131437438
H    0.4353432841    0.627089742    -2.5959507031
H    -1.6576325927    -2.2044953748    0.5235943737
H    3.2996027481    -1.6180384213    -3.4365269605
C    0.1772587845    -1.9266390884    -2.0385848985
H    -0.1488418134    -2.2450965643    -3.0354199511
H    0.3174257626    -2.8136307197    -1.4321604755
H    -0.5944909562    -1.3077726753    -1.5951641586
85
C31H48BNSi2Zr2  -> ZrNMe2BH3ZrH isomer 2 inin @ BP86/TZVP/LanL2DZ
C    -1.5741035325    1.0208387114    -0.1443484131
C    0.9482492203    0.910493474    0.6571207691
C    -0.3157247692    0.9471726518    0.2658061434
C    -2.3583913925    2.1757841855    -3.0285966009
C    2.1714381307    3.7429645141    1.4435975817
H    -1.4672477889    1.6968176972    -3.4611806329
H    1.5280137284    4.2524956846    0.711445654
H    -2.519919157    3.1315948258    -3.5535282179
H    3.1589810011    3.6080311102    0.9826922866
H    -3.2237026598    1.533114994    -3.2417732545
H    2.2998754183    4.4218288637    2.3028032842
C    -3.695831497    3.2603056147    -0.4328002871
C    -0.2148439927    2.7122009811    2.9874576744
H    -4.5188584815    2.5315908712    -0.3880780286
H    -0.9943181104    3.041004229    2.2845562116
H    -4.0397689675    4.120388291    -1.0295386618
H    0.041503671    3.5653854742    3.6359233623
H    -3.515940695    3.6160176179    0.5938444415
H    -0.6426993151    1.9272093237    3.6274097202
C    -0.7760871547    3.9027604475    -1.083228796
C    2.5036687925    1.4034255368    3.4097625973
H    -0.6473706962    4.2720484223    -0.0550750586
H    2.0594042882    0.528061377    3.9074449852
H    -1.0756222338    4.7558208949    -1.7127546635
H    2.670995187    2.1702463455    4.1834775803
H    0.1991315109    3.5410016444    -1.4415088837
H    3.4901185134    1.1061833797    3.0253339774
C    3.5192756362    1.7430393095    -1.1929876307
C    -1.8304307992    -0.6258355041    2.8547366658
H    2.872918876    2.6134565357    -1.252789777
H    -0.7909110847    -0.3361050285    2.975418826
C    4.1844691643    1.2700514739    -0.0286881003
C    -2.9282971253    0.2659551997    2.7443896793
H    4.1700817887    1.7335319832    0.9526911017
H    -2.8749093312    1.3500428618    2.7784549001
C    4.9083656024    0.0994528092    -0.3779074267
C    -4.1042033658    -0.5136273884    2.5476811007
H    5.5558870029    -0.4658247846    0.2845578758
H    -5.1167198608    -0.1275703076    2.4576266026
C    4.672595958    -0.1698724883    -1.7530398585
C    -3.7277061445    -1.8909254087    2.5778245874
H    5.0972584476    -0.9933136157    -2.3221501698
H    -4.4022759766    -2.7382788286    2.4837310563
C    3.8285144536    0.8602700124    -2.2568383824
C    -2.3216775192    -1.9608378995    2.7600999975
H    3.4502702857    0.9487280915    -3.2698079551
H    -1.7286592036    -2.867602086    2.835699459
C    3.282732336    -1.6498685231    1.6513660862
C    -4.3316485611    -0.3589673186    -1.4646842858
H    3.9044858273    -1.0750656114    2.3323966441
H    -4.5751877745    0.6756667603    -1.6868900844
C    3.7429895956    -2.5057078495    0.6069650207
C    -5.0300654905    -1.1979342375    -0.5532711449
H    4.7782773055    -2.6907624618    0.332021359
H    -5.912202873    -0.9236885105    0.0201600742
C    2.6123082726    -3.0878101778    -0.0102020835
C    -4.4062314767    -2.4784724745    -0.5722155941
H    2.6448223001    -3.8023494038    -0.8275695551
H    -4.7143082842    -3.3506375637    -0.0008663745
C    1.4428816606    -2.60377006    0.6501819678
C    -3.3198617165    -2.4269159994    -1.4892533117
H    0.4059021625    -2.8614010526    0.4429053476
H    -2.6615086665    -3.2519071033    -1.7429485564
C    1.8674044255    -1.7386395728    1.6909799198
C    -3.2649298951    -1.1106727294    -2.0295835785
H    1.2156570313    -1.2180800325    2.3823187054
H    -2.528888044    -0.7439825516    -2.7404533862
Si    -2.0920914169    2.5270730991    -1.1712854492
Si    1.3512525938    2.1282866759    2.064647706
Zr    -2.7121057263    -0.8694245393    0.4586108783
Zr    2.4268746508    -0.5450458763    -0.5468210129
N    1.6637973994    -1.6031956717    -2.57409423
H    -1.4753935241    -2.240551099    0.2918615761
C    2.6244153052    -2.0096105525    -3.6220531933
H    3.3076321287    -1.190429595    -3.8627670904
H    3.2118890757    -2.8858529326    -3.2982780276
H    2.0820844576    -2.2817677416    -4.5461650961
B    0.9309048396    -0.2395270732    -2.8192158235
H    1.413369514    0.4087524126    -3.7245702533
H    -0.2718455509    -0.375294034    -2.8930264978
H    1.0836040548    0.4475174014    -1.7514138219
C    0.6666904823    -2.6957651518    -2.4366097626
H    1.1490211602    -3.6553197553    -2.1946921871
H    -0.068517172    -2.4518444293    -1.6600731792
H    0.126285641    -2.8124547738    -3.3925066171
85
C31H48BNSi2Zr2  -> ZrNMe2BH3ZrH isomer 3 inin @ BP86/TZVP/LanL2DZ
C    -1.5879749806    0.9779990092    -0.1564950289
C    0.9335832109    0.8390207296    0.6456864189
C    -0.3326901985    0.8865534928    0.2501505486
C    -2.3469429443    1.9596080632    -3.0963184146
C    2.2822862032    3.6276636283    1.6308214459
H    -1.4873733968    1.4029718827    -3.5002779715
H    1.840822537    4.1742625403    0.7832517562
H    -2.4643266815    2.8781662321    -3.6943065853
H    3.3438529622    3.4490814197    1.4117727483
H    -3.2464208011    1.3474101126    -3.252660576
H    2.2400661548    4.2980630748    2.5050135967
C    -3.6463708123    3.2502372329    -0.5977555026
C    -0.3214362528    2.7707931342    2.8426662897
H    -4.4834969359    2.5378163154    -0.539476952
H    -1.019584002    3.1126749199    2.0651268931
H    -3.959705294    4.0868496954    -1.2426018797
H    -0.0607354604    3.635690477    3.4733299336
H    -3.4823954965    3.650281319    0.4149255436
H    -0.8482381702    2.0463839234    3.4776921362
C    -0.6829670246    3.7527401697    -1.2720007945
C    2.2351184108    1.2884802417    3.5629772787
H    -0.4949057488    4.1455006558    -0.2617084723
H    1.6486854881    0.5217859515    4.093077136
H    -0.9662874994    4.5998928299    -1.916833885
H    2.4451187825    2.0899755942    4.2900868527
H    0.262868484    3.3376917176    -1.6524604472
H    3.2002616849    0.8423128329    3.280220667
C    3.4145204964    1.8178566968    -0.8073699587
C    -2.0435796255    -0.4249074047    3.0158750431
H    2.7713218461    2.6514412171    -0.5579980419
H    -0.9964420177    -0.198264904    3.1964803682
C    4.2727656623    1.1154348516    0.0867521719
C    -3.0646757205    0.5156925613    2.7236629523
H    4.4300226301    1.3461560917    1.1371006859
H    -2.9419163961    1.5916749683    2.6520803407
C    4.9622329175    0.121358118    -0.6652588087
C    -4.2716459256    -0.2063001156    2.4986347769
H    5.7123005212    -0.566398909    -0.2836930962
H    -5.2433543787    0.2301408227    2.2793023089
C    4.4830512926    0.1658445232    -1.9955030162
C    -3.9973720167    -1.593492876    2.7038942474
H    4.8220149794    -0.4639620489    -2.8149926463
H    -4.718990899    -2.4034030538    2.6305195831
C    3.5275771672    1.2265839948    -2.0808653224
C    -2.6202721034    -1.7300465317    3.0136068716
H    3.0203276047    1.567278971    -2.9763334533
H    -2.0987618608    -2.6589086677    3.2252675939
C    3.623949801    -1.7558534542    1.3858026512
C    -4.3563396102    -0.5926835002    -1.3800079758
H    4.4677369817    -1.2565978727    1.8538806233
H    -4.7040890133    0.4033010958    -1.6429254157
C    3.6913956593    -2.6846537821    0.3013125149
C    -4.9905898623    -1.4811964055    -0.4676368097
H    4.5936448175    -3.0046362359    -0.2151153371
H    -5.9105626232    -1.2865144228    0.0785623324
C    2.3726934013    -3.1495632287    0.0587989792
C    -4.225063802    -2.6798010166    -0.4186824224
H    2.0660704723    -3.8774754472    -0.6838642965
H    -4.4456168481    -3.5568154033    0.1856095193
C    1.4901369422    -2.5028730536    0.9619638137
C    -3.1199865023    -2.5366012034    -1.3056505994
H    0.4049372542    -2.6086175469    0.9830926468
H    -2.3499555816    -3.276253496    -1.5020362896
C    2.2655518883    -1.6595079051    1.7956381611
C    -3.1980615291    -1.2433235079    -1.8917468058
H    1.8847507576    -1.0341964102    2.5935153829
H    -2.4853644433    -0.8318565536    -2.5991529755
Si    -2.0574237176    2.4285853673    -1.266860227
Si    1.2797126491    2.0550711999    2.0881930853
Zr    -2.7453999093    -0.8614398114    0.5906517204
Zr    2.457836905    -0.5993602262    -0.5428998762
N    1.9785498342    -1.5306775128    -2.7450477265
H    -1.5213145921    -2.2416178388    0.7107391365
C    1.9243833426    -0.5975253568    -3.8972749139
H    1.3829748965    0.3151052179    -3.6253132902
H    2.932664102    -0.3398329137    -4.2589443718
H    1.371741367    -1.0768879759    -4.7247426494
B    0.5434605497    -1.7124946751    -2.1526371762
H    -0.3057999465    -1.1889947319    -2.8458308705
H    0.2955488226    -2.8531545299    -1.8302858809
H    0.5167194895    -0.9969003477    -1.0855577527
C    2.6677054515    -2.7481100933    -3.2218890679
H    3.6981558512    -2.511354016    -3.5372785499
H    2.7097023222    -3.5127017105    -2.4435153487
H    2.13383014    -3.1717435959    -4.0925687836
85
C31H48BNSi2Zr2  -> ZrNMe2BH3ZrH isomer 4 B outin @ BP86/TZVP/LanL2DZ
C    -1.4889897756    1.0747433967    -0.0127843594
C    1.0194437159    0.9413333731    0.8428880116
C    -0.2352668486    0.9942942034    0.4291119993
C    -2.2564864249    1.9623705403    -3.0020846222
C    2.2964718449    3.8285090232    1.5147409219
H    -1.4053831826    1.4077503717    -3.4263113779
H    1.8464324986    4.2304047276    0.5944697208
H    -2.4001491431    2.8664802498    -3.6162297752
H    3.3621781773    3.6532590328    1.3216321931
H    -3.1538726533    1.3397352694    -3.1226171519
H    2.2303651982    4.614416959    2.2852131772
C    -3.4717604336    3.4046153367    -0.5469398112
C    -0.3066199681    3.0889818434    2.7891793212
H    -4.3450771701    2.7416368547    -0.4518944301
H    -1.0070347552    3.3153327262    1.9730811614
H    -3.7477639572    4.2304753278    -1.2220663606
H    -0.0659243184    4.0326444015    3.3044159536
H    -3.2759406106    3.8357523004    0.4470178241
H    -0.8234134837    2.4436481666    3.5124970909
C    -0.5135265147    3.7726680736    -1.2753927773
C    2.2054873328    1.7137706344    3.7460086095
H    -0.3727195145    4.2752851694    -0.3071615884
H    1.6987955936    0.855321472    4.212403597
H    -0.7439627778    4.5462558934    -2.0252558054
H    2.1845097055    2.5411298797    4.4740044706
H    0.4450994557    3.307330608    -1.5510722897
H    3.2591248694    1.4446262392    3.5895993295
C    1.6988937047    -1.6316220845    2.2962724769
C    -1.955979778    -0.0991491089    3.1929194152
H    0.9200212733    -1.0544343976    2.7799070305
H    -0.9140650299    0.1838953248    3.3108175329
C    1.491461222    -2.7327686023    1.4313128366
C    -3.0314084455    0.7917721171    2.9401491019
H    0.5199622113    -3.1402734434    1.1607286306
H    -2.95781054    1.870212925    2.8360497007
C    2.7729974076    -3.1920507158    0.9932823678
C    -4.2192600344    0.0157822402    2.8185137027
H    2.9683492561    -4.0398086488    0.3416240248
H    -5.2207180874    0.4069680099    2.6563897524
C    3.7633024983    -2.3794304141    1.6073542063
C    -3.875082652    -1.3525062467    3.0345078418
H    4.8372399553    -2.4749610411    1.4705281687
H    -4.5657084112    -2.1919920592    3.0335754746
C    3.1004318755    -1.3964405032    2.38995305
C    -2.4755497521    -1.4252585934    3.2589726902
H    3.5747235067    -0.6376493736    3.0036250739
H    -1.9059055443    -2.3259397444    3.4680195683
C    1.3687328286    -2.5242720609    -1.724160347
C    -4.3691803436    -0.296281705    -1.1640488844
H    1.2443789197    -3.5636098491    -1.4327139734
H    -4.5844409031    0.7121721655    -1.5057904912
C    2.4770669696    -1.9824971439    -2.4199786096
C    -5.0956902719    -1.0112127935    -0.1722671074
H    3.362366523    -2.5210309097    -2.7474694263
H    -5.9720493447    -0.6508587787    0.3605894191
C    2.2217062939    -0.5947759381    -2.6340225285
C    -4.5023616807    -2.2983830982    -0.0376569253
H    2.8782834832    0.0831175687    -3.1699912698
H    -4.8340835541    -3.0911643107    0.6281707032
C    0.9622629066    -0.2843897125    -2.0684514912
C    -3.4094513769    -2.3791683425    -0.945196484
H    0.4817380811    0.6876283531    -2.0472018686
H    -2.7725161265    -3.2448107176    -1.0997457615
C    0.4392096586    -1.4734003251    -1.4814885777
C    -3.3209211772    -1.1358996179    -1.6327029046
H    -0.5003214464    -1.5680245188    -0.9433686582
H    -2.5907702621    -0.8806035006    -2.3951260815
Si    -1.9236131428    2.4911234811    -1.1927556151
Si    1.3204562931    2.308482531    2.1551967689
Zr    -2.7766586902    -0.6259094989    0.8264925392
Zr    2.4391621739    -0.8956121961    -0.0608581595
N    4.2179107559    0.7156856039    -0.19043543
B    4.9971159957    -0.4457211397    -0.8745365368
H    4.2625924394    -1.4979542393    -0.7292551037
H    5.1201674529    -0.3067640984    -2.0731931531
C    4.8831317108    1.1619398522    1.0564130005
H    5.1645465609    0.2985211009    1.6675304703
H    5.8095702559    1.711366045    0.805429232
H    4.2340628315    1.8254452218    1.6414531899
H    -1.6021965829    -2.0630756617    0.8775739459
H    6.011964531    -0.7620717957    -0.2844850212
C    3.9838015714    1.9037291431    -1.0446881294
H    4.9247139451    2.4723732099    -1.1665743577
H    3.6454037141    1.5957822482    -2.0375745327
H    3.2251964518    2.5611652949    -0.6012772789
85
C31H48BNSi2Zr2  -> ZrNMe2BH3ZrH isomer 5 H outin @ BP86/TZVP/LanL2DZ
C    -1.4309847319    0.3461979314    0.064527825
C    1.1019525896    0.350638609    0.8491816271
C    -0.1549367089    0.3259249053    0.4502932815
C    -2.174805235    1.3013592496    -2.9355495484
C    2.3180585745    3.1998111549    1.7849397029
H    -1.3003627723    0.8055087174    -3.3809995454
H    1.9898410566    3.6233128545    0.8235212298
H    -2.3668551061    2.216930406    -3.5192151239
H    3.404864825    3.049906096    1.7409333058
H    -3.0392757243    0.6387467968    -3.0750528773
H    2.1253456307    3.9619922513    2.5579888077
C    -3.3892797956    2.7542094238    -0.4904854692
C    -0.3771176476    2.4023634448    2.7913053853
H    -4.2745280364    2.114900018    -0.3659246364
H    -0.8124075767    3.0348497838    2.0046121881
H    -3.6383324271    3.5669823559    -1.192503408
H    -0.19935885    3.0375647373    3.6743485277
H    -3.1825450717    3.2039771718    0.4926950704
H    -1.1289288765    1.6501673421    3.057925281
C    -0.4434690646    3.0795801752    -1.1704616637
C    2.0576080378    0.9267211914    3.8499807644
H    -0.3040651634    3.5682403422    -0.1951449772
H    1.349344156    0.2636245646    4.3716934038
H    -0.692109879    3.8634131063    -1.9040811266
H    2.295829395    1.7513327246    4.5414762413
H    0.5181023889    2.6325848996    -1.4605663522
H    2.982034274    0.3564061323    3.6799684176
C    4.0023632635    1.1504888995    -0.2185450416
C    -4.550368107    -0.7483673709    -1.2268451298
H    3.3562568853    2.0133223503    -0.3375187771
H    -4.649487953    0.2109152236    -1.7263022474
C    4.4786434149    0.6236344749    1.0198283154
C    -3.5390883229    -1.7142033229    -1.4560355921
H    4.2945871599    1.0346381478    2.007612395
H    -2.7225624511    -1.6300145787    -2.1675644373
C    5.3033541745    -0.4996971579    0.7280316075
C    -3.7698732146    -2.8091688731    -0.5713273613
H    5.8440331453    -1.1005779894    1.4542796492
H    -3.1905243546    -3.7286359883    -0.5253299264
C    5.3047457217    -0.6939874733    -0.6738458757
C    -4.963377153    -2.5284554541    0.1629760391
H    5.8386423002    -1.4676169783    -1.2191616576
H    -5.4341649963    -3.1818226858    0.8923804701
C    4.5003613378    0.3320809869    -1.2579129152
C    -5.4322692401    -1.2494874685    -0.2247119418
H    4.3298310608    0.4582219504    -2.322544729
H    -6.3179312579    -0.7464013249    0.1525811977
C    3.362797009    -2.3846386933    2.3179015587
C    -1.9515869916    -2.4322399336    2.5665540967
H    4.0267645491    -1.9268507831    3.0468514516
H    -1.2566605297    -3.1804498605    2.1953631843
C    3.7484869832    -3.2705842181    1.2666220091
C    -3.3298497812    -2.6496430491    2.8530568592
H    4.7574635738    -3.609818415    1.0455607662
H    -3.872364825    -3.577026328    2.6894908318
C    2.5678687792    -3.6771714312    0.5865101198
C    -3.8635692851    -1.4520736096    3.3910249812
H    2.5306697635    -4.343358099    -0.2712316804
H    -4.896242629    -1.2824877248    3.6866027627
C    1.4657383957    -3.0121471781    1.1841735039
C    -2.8096094711    -0.4962968397    3.4685991368
H    0.4292032889    -3.0832711345    0.8699403748
H    -2.9099734278    0.522416549    3.8335171938
C    1.956256395    -2.2274828235    2.2668202554
C    -1.6281755874    -1.1021322586    2.9702144894
H    1.3613721255    -1.6144322474    2.9325124721
H    -0.6571206944    -0.6281088698    2.8665538977
Si    -1.8597359685    1.7987813435    -1.1118259652
Si    1.2893281331    1.6491773338    2.2470136265
Zr    -3.1544654754    -0.8995498651    0.9585979519
Zr    2.8857917859    -1.1574398776    0.1086824293
N    1.6099447918    -1.4032294886    -1.8972850136
B    2.8272992327    -2.2358436494    -2.3860493145
H    3.5946671267    -2.3831084945    -1.3576206222
H    2.5474384918    -3.3850221497    -2.6667531464
C    1.3541173808    -0.1626746312    -2.6605214989
H    2.2680195165    0.431976182    -2.7498046769
H    1.0064558586    -0.4124377851    -3.6803151769
H    0.5867538059    0.4375269489    -2.1566513417
H    -4.3219424643    0.449140913    1.4391296442
H    3.511727573    -1.6569435806    -3.2035827594
C    0.3487857365    -2.1828691877    -1.8570096223
H    -0.0163969969    -2.3389724548    -2.889552304
H    0.5284593911    -3.1703886637    -1.4195015992
H    -0.4188010343    -1.6466319884    -1.2804901278
85
C31H48BNSi2Zr2  -> ZrNMe2BH3ZrH isomer 6 outout @ BP86/TZVP/LanL2DZ
C    -1.4119339386    0.9360222318    -0.1413467024
C    1.0230130285    0.6917317234    0.8823243757
C    -0.1735135308    0.7995456415    0.3322658306
C    -2.7823367308    1.6820497961    -2.873496359
C    1.1962738007    3.7025942383    1.7978325686
H    -2.236496287    0.9224660692    -3.4549376903
H    0.405834166    3.9574540544    1.0760316477
H    -3.0415888184    2.5073511272    -3.5566194858
H    2.1625616755    3.8981041571    1.3103501653
H    -3.7111475199    1.207547846    -2.5279920922
H    1.1077854029    4.3913355468    2.6536767538
C    -2.3739311295    3.9257179825    -0.7141884712
C    -0.6625728709    1.8043123656    3.3155841842
H    -3.3737926115    3.8492102047    -0.2688177283
H    -1.517250932    1.9400254151    2.6388450222
H    -2.4268495384    4.6826610918    -1.5139650012
H    -0.6998138755    2.5916345902    4.0853407978
H    -1.693388714    4.314731132    0.0595046089
H    -0.7796588231    0.8353563296    3.8256581824
C    -0.0464311716    2.8776149913    -2.2832855762
C    2.27456134    1.618287753    3.7867889716
H    0.7829616163    2.939699142    -1.5645349063
H    2.1536785903    0.6441724441    4.2828685563
H    -0.1971987596    3.8823011036    -2.7096243561
H    2.0697111172    2.3908475623    4.5463909901
H    0.253588907    2.2193679454    -3.1119188013
H    3.3243567818    1.7287975082    3.4885403601
C    2.2209080804    -1.6559641118    2.475462519
C    -2.0988602324    -2.6461990387    0.4133626996
H    1.4058635406    -1.1916401624    3.0193531244
H    -1.7160420417    -2.9470663485    -0.5584828382
C    2.1157662723    -2.7964744891    1.641138718
C    -1.4038235724    -1.9168148102    1.4121179057
H    1.2082632087    -3.3661350993    1.4590744513
H    -0.3944562356    -1.5213420745    1.34386952
C    3.4190771463    -3.0921723706    1.1342846606
C    -2.2983581937    -1.7018810928    2.5021817092
H    3.6812562972    -3.9220489626    0.4827839729
H    -2.0626102488    -1.1972994468    3.4361829466
C    4.3225244868    -2.1371240079    1.665885556
C    -3.5328512291    -2.3388644723    2.1827672071
H    5.3886799723    -2.0840039956    1.4651807211
H    -4.4090732057    -2.3828618373    2.8239416424
C    3.5787060587    -1.2286615243    2.4698494169
C    -3.4186389804    -2.9009263199    0.8867956765
H    3.9842103066    -0.401641154    3.0426339671
H    -4.1959516935    -3.4324526136    0.3434822257
C    1.5691247405    -2.6149370488    -1.4377662799
C    -4.3091159317    1.8538256266    1.3934935643
H    1.2801692028    -3.5707918    -1.0086501695
H    -3.6638599424    2.6831787933    1.671028802
C    2.8198670074    -2.3201972143    -2.0461752932
C    -4.7453407009    0.8102641034    2.2585341909
H    3.6521806925    -3.0066776762    -2.1816170556
H    -4.5257223737    0.7276857358    3.3205735549
C    2.7680761396    -0.9742824183    -2.5176112263
C    -5.5893977765    -0.0581090025    1.5011951843
H    3.5796403719    -0.4611855349    -3.0254934652
H    -6.1104274042    -0.9340971601    1.8786276682
C    1.5158266111    -0.4299273239    -2.1553764739
C    -5.6411935519    0.4236518727    0.1688003927
H    1.1723493669    0.582598864    -2.3358225007
H    -6.2054741085    -0.011369074    -0.6507594745
C    0.7715095201    -1.4431145977    -1.4790084999
C    -4.8497771928    1.6074081577    0.1050792617
H    -0.2365248528    -1.313140667    -1.098562385
H    -4.7031741846    2.2183231962    -0.7798311496
Si    -1.6707090283    2.3033186754    -1.4528594614
Si    1.0022278053    1.8927776861    2.3812555195
Zr    -3.2055304466    -0.3316047639    0.6026448969
Zr    2.7229973402    -0.8674500068    0.0612805184
N    4.1314687269    1.080939198    -0.1429016971
B    5.1932278093    0.0673151642    -0.664496318
H    4.6429167968    -1.0959359624    -0.6135333425
H    5.4750356266    0.2154101369    -1.8363556434
C    4.596340833    1.8150855478    1.0539130368
H    4.9566950571    1.1173331166    1.8168556299
H    5.4358633621    2.4809953017    0.7803747993
H    3.7882698331    2.4294798176    1.4723201149
H    -3.7916161353    -0.9791358    -1.0275876821
H    6.1455092454    -0.0426710595    0.0820690363
C    3.6906743674    2.088616448    -1.1347997312
H    4.5070544127    2.8086887472    -1.3300396652
H    3.4275213017    1.6110166751    -2.0834024421
H    2.8142774986    2.6366312346    -0.7588512515
87
C31H50BNSi2Zr2  ->  ZrHZrH_2DMAB_b3lyp_freq_iso1  @ B3LYP/GD3BJ/def2tzvp
C    -1.2013610635    0.1174105273    -0.1686378231
C    0.6735122054    1.7272378318    0.6394111263
C    -0.223614544    0.9016031741    0.134810389
C    -0.925188638    -2.8211410649    -0.9032788258
C    0.3326516569    4.7244348061    1.2744152813
H    0.0329580363    -2.8068252331    -0.3824021247
H    -0.7253409375    4.5848499631    1.4855471178
H    -0.8523886265    -3.5246510667    -1.7366238872
H    0.4884970507    5.740969303    0.9042067271
H    -1.6666185873    -3.216200743    -0.2059513466
H    0.8662377349    4.6277180836    2.2215840872
C    -3.2088995109    -1.1939927632    -2.0662788475
C    2.7810615532    3.7972455632    -0.2315500604
H    -3.8567412384    -1.4776788651    -1.2342380695
H    3.3679087162    3.6106249973    0.6690084399
H    -3.3296842943    -1.9450072248    -2.8507387248
H    2.9217514774    4.8460859883    -0.5052462005
H    -3.564711537    -0.2412762591    -2.4618705905
H    3.2015723032    3.1912856631    -1.0353573978
C    -0.3434956519    -0.6298159251    -2.9886335472
C    0.1033624019    3.7089250564    -1.6391390034
H    -0.6343694397    0.3523569135    -3.3681985042
H    0.5721160308    3.0725708078    -2.3934466592
H    -0.437168222    -1.3483273791    -3.8065123384
H    0.1914275211    4.744976127    -1.9748798717
H    0.7108282231    -0.5745131865    -2.7110772975
H    -0.9542690618    3.4511918366    -1.6098806174
C    2.6364187529    -1.0506023093    -0.3520551755
C    -3.0490230141    3.3098551142    0.2809147812
H    1.8133771598    -1.5376736846    -0.8456574079
H    -2.3149939207    4.0726528602    0.090686404
C    3.1025186203    0.2505129617    -0.6118766849
C    -3.3698574592    2.2355630795    -0.5685694399
H    2.701144753    0.926684516    -1.34560029
H    -2.9031558955    2.0124157077    -1.5117769412
C    4.1575128171    0.5258246045    0.2904882269
C    -4.3746602995    1.4650677915    0.0604544758
H    4.7316940992    1.436156081    0.3355715767
H    -4.8339038191    0.5773642537    -0.3401773262
C    4.3661134207    -0.637157876    1.0779062019
C    -4.7049174578    2.101102633    1.2830265241
H    5.1105236883    -0.7532358508    1.8482529687
H    -5.4487508287    1.7751152611    1.9896602862
C    3.4213858005    -1.6048550439    0.6886068252
C    -3.8788835968    3.2269759502    1.4290213273
H    3.3055424319    -2.5890513317    1.1090941565
H    -3.8920370318    3.897652054    2.2697571406
C    3.6353203861    1.4620172712    3.4633294124
C    -3.7756265987    -0.5766110657    2.6404277039
H    4.6571045692    1.6714886273    3.1922757798
H    -4.7514830757    -0.7684031532    2.2253642455
C    3.1598375717    0.2743402908    4.0624481607
C    -3.4696215403    0.3709517874    3.6488384159
H    3.7513138817    -0.5888317747    4.3209367013
H    -4.1499392566    1.0501289672    4.134628595
C    1.7658227995    0.4136352414    4.2642490139
C    -2.086971247    0.2842899296    3.9148118921
H    1.1180344657    -0.3213770813    4.709704587
H    -1.5630809388    0.8674600991    4.6512302452
C    1.3795141696    1.6784507654    3.7727247426
C    -1.5345478133    -0.6987076899    3.0638738777
H    0.3751008125    2.059929202    3.715987686
H    -0.4991822286    -0.9899922806    2.9947817457
C    2.5351802026    2.3272692835    3.2793193094
C    -2.5813311469    -1.2376276351    2.2826308681
H    2.5716194547    3.3088081858    2.8393822192
H    -2.4788054602    -2.0135392568    1.5447782707
Si    -1.414635695    -1.108738299    -1.5170637352
Si    0.9436389057    3.4567447921    0.0246041781
Zr    -2.3475967067    1.1735632915    1.533841037
Zr    2.1322028154    0.3472287616    1.7484940785
H    -1.5041439173    2.4759306556    2.5658648329
H    1.3220989964    -1.2271877762    2.2471231625
N    -2.0163340618    4.21842201    4.5861284546
H    -1.8847777218    3.5695465297    3.7948865639
C    -0.8190233123    4.114415504    5.4436029938
H    0.0772737936    4.4093044698    4.8961853311
H    -0.9552127514    4.7618898427    6.3077650199
H    -0.7189768063    3.0894509645    5.7887755197
C    -2.1481590434    5.5837782205    4.0389668635
H    -1.2514503212    5.8690875133    3.4886177058
H    -3.0120155756    5.6223290798    3.3811730485
H    -2.3129121025    6.2715751822    4.8661619953
B    -3.3617288414    3.7427889817    5.3655073709
H    -3.1445582548    2.6213309006    5.7661610778
H    -3.5230444654    4.5354905913    6.2678430049
H    -4.25988384    3.7792759472    4.5512127036
97
C33H56B2N2Si2Zr2  -> ZrNMe2BH3ZrNMe2BH3 isomer 1 inin @ BP86/TZVP/LanL2DZ
C                    -1.14706  -0.26471   0.000 
C                     1.13323  -0.14917   1.34626 
C                    -0.01173  -0.22919   0.68322 
C                    -0.74387  -0.24516  -3.17547 
C                     0.32436   0.3939    4.35534 
H                     0.10039  -0.93671  -3.04067 
H                    -0.5406   -0.25089   4.14063 
H                    -0.49616   0.44346  -4.00035 
H                    -0.00344   1.19855   5.03364 
H                    -1.61438  -0.83579  -3.49461 
H                     1.06145  -0.21432   4.90153 
C                    -2.58862   1.8641   -1.95705 
C                     2.68729   1.96514   3.29073 
H                    -3.50612   1.2832   -2.1302 
H                     3.41434   1.25789   3.71377 
H                    -2.39149   2.43939  -2.87652 
H                     2.44088   2.68788   4.08604 
H                    -2.79459   2.59122  -1.15709 
H                     3.17942   2.52695   2.48345 
C                     0.39672   2.03192  -1.51389 
C                    -0.05936   2.62848   2.2827 
H                     0.23903   2.78092  -0.72456 
H                     0.38016   3.20533   1.45522 
H                     0.48443   2.56235  -2.47564 
H                    -0.15814   3.30421   3.14754 
H                     1.34764   1.52267  -1.31011 
H                    -1.06626   2.31723   1.97625 
C                     3.90165   0.06694  -1.07313 
C                    -3.49484   0.31513   2.5776 
H                     3.34288   0.19611  -1.99617 
H                    -2.77919   0.4857    3.37806 
C                     3.7401    0.83842   0.10616 
C                    -3.50767   0.9816    1.32311 
H                     3.02782   1.64481   0.24241 
H                    -2.77433   1.69986   0.97745 
C                     4.67552   0.36863   1.07012 
C                    -4.62617   0.51887   0.58548 
H                     4.82421   0.77592   2.06498 
H                    -4.91344   0.85251  -0.40775 
C                     5.43436  -0.67485   0.47179 
C                    -5.33854  -0.40853   1.40436 
H                     6.26052  -1.21408   0.92504 
H                    -6.26281  -0.92036   1.14865 
C                     4.95481  -0.86561  -0.84566 
C                    -4.64769  -0.52363   2.63097 
H                     5.3519   -1.57757  -1.56181 
H                    -4.96185  -1.13444   3.4704 
C                     3.52389  -1.75545   3.29161 
C                    -3.56753  -1.80685  -1.67638 
H                     3.7485   -0.85789   3.86139 
H                    -3.53182  -0.93166  -2.31806 
C                     4.47402  -2.59667   2.65071 
C                    -4.71288  -2.27673  -0.97661 
H                     5.54921  -2.449     2.63001 
H                    -5.70232  -1.8299   -1.00402 
C                     3.7746   -3.67718   2.05712 
C                    -4.34353  -3.44573  -0.26475 
H                     4.22717  -4.49418   1.50243 
H                    -5.00657  -4.04459   0.35351 
C                     2.38707  -3.52166   2.36132 
C                    -2.96883  -3.70964  -0.54592 
H                     1.57304  -4.19022   2.09602 
H                    -2.37043  -4.52595  -0.15324 
C                     2.23768  -2.34556   3.13362 
C                    -2.4947   -2.7041   -1.42304 
H                     1.29752  -1.97085   3.51937 
H                    -1.47702  -2.61384  -1.78925 
Si                   -1.04486   0.78667  -1.58842 
Si                    1.04627   1.14253   2.74497 
Zr                   -3.03438  -1.51595   0.8137 
Zr                    2.97644  -1.56622   0.76429 
N                    -2.85442  -3.10683   2.68661 
B                    -1.37231  -3.17388   2.19565 
H                    -1.07289  -4.25403   1.72546 
H                    -1.22751  -2.33582   1.23973 
H                    -0.60521  -2.7702    3.04177 
C                    -3.57132  -4.40108   2.67781 
H                    -4.65084  -4.25564   2.85242 
H                    -3.42783  -4.92717   1.73033 
H                    -3.17901  -5.05072   3.4823 
N                     2.8315   -3.27889  -1.02855 
B                     1.46592  -2.56982  -0.91724 
C                     3.43987  -3.11879  -2.36376 
H                     0.58839  -2.92456  -1.67407 
H                     1.08878  -2.7055    0.25752 
H                     1.7013   -1.35929  -1.08764 
H                     4.48096  -3.48308  -2.37627 
H                     2.86529  -3.70295  -3.1077 
H                     3.42058  -2.06925  -2.67518 
C                     2.76239  -4.72592  -0.74654 
H                     3.77117  -5.16676  -0.67921 
H                     2.22357  -4.91494   0.18668 
H                     2.21967  -5.24051  -1.56236 
C                    -2.91632  -2.60373   4.08095 
H                    -2.46863  -1.60737   4.15769 
H                    -3.95526  -2.56207   4.44541 
H                    -2.34917  -3.28222   4.74226 
97
C33H56B2N2Si2Zr2  -> ZrNMe2BH3ZrNMe2BH3 isomer 1 inin @ B3LYP-GD3BJ def2tzvp
C                     1.11763   0.77196   0.85608 
C                    -1.11452   1.0339   -0.48718 
C                     0.00708   0.89082   0.17323 
C                     0.69703   0.45142   3.93696 
C                    -0.42153   1.84773  -3.40726 
H                    -0.17623  -0.16614   3.72466 
H                     0.39843   1.13605  -3.30786 
H                     0.49199   1.03088   4.84152 
H                    -0.06521   2.69875  -3.99359 
H                     1.52803  -0.21709   4.15977 
H                    -1.20885   1.36148  -3.98513 
C                     2.57694   2.62424   2.96018 
C                    -2.64523   3.35632  -2.05598 
H                     3.49136   2.03235   2.97451 
H                    -3.41128   2.74129  -2.52496 
H                     2.44133   3.03803   3.96308 
H                    -2.41683   4.16899  -2.75111 
H                     2.73773   3.46583   2.28389 
H                    -3.07278   3.80845  -1.16041 
C                    -0.37965   2.88551   2.55658 
C                     0.14724   3.79403  -1.15158 
H                    -0.27589   3.64479   1.78185 
H                    -0.24123   4.30967  -0.27211 
H                    -0.39498   3.38943   3.52629 
H                     0.26752   4.53589  -1.94504 
H                    -1.34043   2.39589   2.41503 
H                     1.13005   3.40557  -0.89959 
C                    -3.70235   0.97126   2.02504 
C                     3.30798   1.63589  -1.65636 
H                    -3.07923   0.97498   2.90253 
H                     2.53913   1.8973   -2.36369 
C                    -3.60902   1.86883   0.94326 
C                     3.42725   2.14019  -0.34327 
H                    -2.89987   2.66918   0.85164 
H                     2.7536    2.82423   0.13331 
C                    -4.59816   1.5205   -0.00226 
C                     4.56736   1.57095   0.24816 
H                    -4.78705   2.02428  -0.93279 
H                     4.91874   1.76004   1.2476 
C                    -5.31737   0.41813   0.50947 
C                     5.1818    0.72874  -0.71256 
H                    -6.15794  -0.06884   0.04758 
H                     6.08715   0.16029  -0.58078 
C                    -4.76338   0.07649   1.7537 
C                     4.41405   0.78187  -1.88489 
H                    -5.11282  -0.71387   2.39158 
H                     4.64552   0.26804  -2.79858 
C                    -3.51879  -0.23842  -2.53139 
C                     3.52468  -0.90542   2.319 
H                    -3.69794   0.73715  -2.94709 
H                     3.47375  -0.10248   3.0318 
C                    -4.49037  -1.09788  -1.98015 
C                     4.6547   -1.25356   1.55029 
H                    -5.54227  -0.8911   -1.89679 
H                     5.61497  -0.77016   1.58653 
C                    -3.84413  -2.27324  -1.55467 
C                     4.30864  -2.34906   0.73597 
H                    -4.32183  -3.11953  -1.09205 
H                     4.96249  -2.84182   0.03678 
C                    -2.46999  -2.1581   -1.88915 
C                     2.96609  -2.69648   1.0291 
H                    -1.69217  -2.8812   -1.7212 
H                     2.38918  -3.47936   0.57071 
C                    -2.27406  -0.90711  -2.49099 
C                     2.4848   -1.80655   2.00416 
H                    -1.33115  -0.53115  -2.83311 
H                     1.48496  -1.78868   2.39583 
Si                    1.02786   1.63713   2.50458 
Si                   -1.03032   2.43547  -1.71425 
Zr                    2.91179  -0.38615  -0.10803 
Zr                   -2.90577  -0.41883  -0.02725 
N                     2.64357  -1.74452  -2.08416 
B                     1.20649  -1.94129  -1.51317 
H                     0.97895  -3.07494  -1.17655 
H                     1.11643  -1.24876  -0.46878 
H                     0.38538  -1.47567  -2.24775 
C                     3.41925  -2.98108  -2.25397 
H                     4.46936  -2.75488  -2.46009 
H                     3.35697  -3.60508  -1.37176 
H                     3.02245  -3.55816  -3.09657 
N                    -2.73519  -2.34032   1.48713 
B                    -1.35897  -1.66541   1.40328 
C                    -3.24366  -2.35157   2.86222 
H                    -0.4714   -2.15182   2.0435 
H                    -1.06077  -1.62763   0.21419 
H                    -1.55364  -0.50092   1.74993 
H                    -4.28579  -2.67908   2.89704 
H                    -2.65061  -3.04507   3.4699 
H                    -3.16232  -1.36741   3.31181 
C                    -2.73792  -3.72564   1.00732 
H                    -3.75828  -4.10963   0.92761 
H                    -2.25354  -3.8038    0.04177 
H                    -2.1889   -4.36501   1.7087 
C                     2.57408  -1.10493  -3.41051 
H                     2.1041   -0.12953  -3.34719 
H                     3.56687  -0.99478  -3.84872 
H                     1.97351  -1.72321  -4.08388 
97
C33H56B2N2Si2Zr2  -> ZrNMe2BH3ZrNMe2BH3 isomer 1 Int1 inin @ B3LYP-GD3BJ def2tzvp
C    -1.7913280281    0.1757296153    -0.0244877612
C    -3.9871676242    0.5961221546    -1.3818900925
C    -2.8881732497    0.3706332349    -0.7112203866
C    -2.629580685    -0.5868777718    2.862384149
C    -2.8338323594    1.8561380244    -3.9643911211
H    -3.5914822912    -0.9537276077    2.5066051479
H    -1.8293989654    1.5623881499    -3.6639250649
H    -2.7695202755    -0.1891632332    3.871628454
H    -2.758445078    2.7790856568    -4.5455112809
H    -1.9684652441    -1.450252399    2.9376798986
H    -3.2110620463    1.0718073149    -4.6203149828
C    -0.3805891427    1.4019541427    2.5603407794
C    -5.5655208019    2.7555212814    -3.0342521213
H    0.3933042033    0.6441623056    2.6797877948
H    -6.1176067269    2.0008854667    -3.5944885748
H    -0.6495025266    1.7459246519    3.5628572519
H    -5.4011567627    3.6046002571    -3.7025683113
H    0.0566021617    2.2519481007    2.0349174536
H    -6.1981163869    3.1025061629    -2.2169567096
C    -3.1593143895    2.2202169225    1.8604704341
C    -3.0922258476    3.5582613376    -1.4937329193
H    -2.7249806311    3.1266709119    1.4368015193
H    -3.7048384285    3.885343529    -0.6524874489
H    -3.4012339103    2.4212980625    2.9071467349
H    -2.9419107874    4.4154983676    -2.1548972782
H    -4.0853750341    2.0185687276    1.3271712984
H    -2.1203813962    3.2614637986    -1.0972131774
C    -6.4192785013    0.3792748189    1.1024176154
C    0.7503840284    1.3972648541    -2.1445147138
H    -5.6922581716    0.3424799603    1.895185974
H    0.14746621    1.8381280053    -2.9186084192
C    -6.5091451736    1.3703467258    0.1039200044
C    0.6282909078    1.6544860241    -0.7651538232
H    -5.8657593406    2.2255817461    0.0077870812
H    -0.1120890515    2.2841686234    -0.3098003328
C    -7.5661927325    1.0255177564    -0.7639200064
C    1.6179446789    0.9146949768    -0.0895377945
H    -7.8876748912    1.5862827789    -1.624590303
H    1.7833852992    0.9020711552    0.9726597039
C    -8.1559041211    -0.1695687727    -0.2771401085
C    2.3834429148    0.2241301269    -1.0622443047
H    -9.0028199227    -0.6776069207    -0.7061431459
H    3.2312513552    -0.4128638724    -0.8743875238
C    -7.4503006049    -0.5640297789    0.8748373767
C    1.8524826616    0.5230177646    -2.3234761026
H    -7.6425714684    -1.4406895144    1.4688872688
H    2.2335613234    0.1572051166    -3.2588414838
C    -6.8519110544    -0.7731730666    -3.405553989
C    0.2074932363    -1.9861944559    1.2084397829
H    -7.4605830182    0.0689670871    -3.6899205987
H    0.0564128087    -1.3859802422    2.0865241533
C    -7.3152834939    -1.9593462409    -2.7794399274
C    1.4407022925    -2.1860859286    0.5551628911
H    -8.3326975538    -2.1760003685    -2.5013851058
H    2.3881256663    -1.7797695085    0.8626009073
C    -6.2112969421    -2.8212362347    -2.6168939586
C    1.2153116975    -3.0235569818    -0.5561618988
H    -6.2381226143    -3.8016916507    -2.1742379543
H    1.9646899508    -3.364405427    -1.2504550143
C    -5.0636061203    -2.166375717    -3.1170321484
C    -0.1611318371    -3.3622468666    -0.5629872801
H    -4.0581015497    -2.5454994315    -3.1342196045
H    -0.6645054249    -3.9777224528    -1.2857760536
C    -5.4654890216    -0.9109496042    -3.6209899933
C    -0.7835772629    -2.7206063101    0.5222884738
H    -4.8152561175    -0.1911421008    -4.0812009094
H    -1.8344974234    -2.7579097906    0.7586956002
Si    -1.9634707779    0.7706248887    1.7371519613
Si    -3.8908092373    2.1308513464    -2.4273172125
Zr    0.0169681511    -0.8451371652    -1.0805092826
Zr    -5.8264346528    -0.7901460532    -1.097508314
N    -0.0547499029    -1.6647008798    -3.3538182776
B    -1.5623614388    -1.876031913    -3.0311555892
H    -1.8711766064    -3.0398766879    -3.0105072966
H    -1.762551854    -1.4439034986    -1.8660591078
H    -2.2706810443    -1.195719583    -3.7204408226
C    0.6889140933    -2.8813010438    -3.7122065507
H    1.7638309719    -2.681396043    -3.7344774224
H    0.4935232717    -3.6828893183    -3.0122940087
H    0.3853511006    -3.2265928115    -4.70658702
N    -4.1348412257    -3.7647849971    0.5365219122
B    -4.8397361306    -2.4980847628    0.5588516135
C    -4.2795994727    -4.7008996652    1.628985832
H    -5.1316392853    -2.1320528383    1.6594079435
H    -4.2359966212    -1.6009755404    -0.1028227667
H    -5.9937898057    -2.478438481    -0.1112741472
H    -5.0554475535    -5.4586362743    1.4354141641
H    -3.3402549088    -5.2388965643    1.8038493154
H    -4.5474325473    -4.1700381198    2.540767804
C    -3.6627806923    -4.3765662324    -0.6807136331
H    -4.4167005904    -5.022749471    -1.1576199107
H    -3.3650254219    -3.6150400284    -1.3960795166
H    -2.7900473119    -5.0062140751    -0.4774521104
C    0.0920733271    -0.7377518549    -4.4914213967
H    -0.3812072102    0.213368852    -4.2817937125
H    1.1419747857    -0.5722764728    -4.7356301266
H    -0.3972159432    -1.1633892201    -5.3724613411
97
C33H56B2N2Si2Zr2  -> ZrNMe2BH3ZrNMe2BH3 isomer 1 Int2 inin @ B3LYP-GD3BJ def2tzvp
C    -0.4216627998    -0.7576814521    0.0833328223
C    -2.3891947767    0.3286075323    -1.2578650626
C    -1.4052470223    -0.2172227007    -0.5849920906
C    -1.2869990813    -2.2993859771    2.6750015785
C    -1.8465333706    2.6533368664    -3.304478322
H    -2.2596608604    -2.5381328165    2.2455214729
H    -0.8537777489    2.2894789606    -3.5708894954
H    -1.4210997538    -2.1535504705    3.7504645263
H    -1.8181050884    3.7445165345    -3.3710649121
H    -0.6586848146    -3.1798030167    2.5415378818
H    -2.541056751    2.2988168923    -4.0652620669
C    1.1058798181    -0.454530377    2.7879807036
C    -3.9937844124    3.0177323934    -1.217927641
H    1.8455415872    -1.213892195    2.535139438
H    -4.8345336409    2.5724041038    -1.7462430729
H    0.9579029784    -0.4896284372    3.8704360203
H    -3.9164923343    4.0594323589    -1.5402478641
H    1.5312070691    0.5214847765    2.5497914371
H    -4.2376920729    3.0286441312    -0.154410833
C    -1.6643530478    0.682595209    2.5315124335
C    -1.1364825302    3.0831958365    -0.4120714737
H    -1.1952735643    1.6537718193    2.36975499
H    -1.2903686634    2.8152310728    0.6322998459
H    -1.8553934824    0.5817907251    3.6027401218
H    -1.3150737555    4.1572908406    -0.5103693286
H    -2.6253694672    0.6864411618    2.0195511803
H    -0.0926281793    2.9044403731    -0.658223085
C    -4.7034196364    -1.169562152    0.7796477824
C    1.7433746391    1.1749394836    -1.7484964907
H    -3.9150812114    -1.5532858216    1.4025118257
H    0.9760238113    1.6966192109    -2.290355837
C    -4.9110353074    0.1784180859    0.4224429749
C    1.8282164499    1.0587377433    -0.3471573946
H    -4.3188364196    1.0144346546    0.7413079961
H    1.1198089826    1.4453222586    0.3590821878
C    -6.0120276745    0.2341987462    -0.4582817088
C    2.9842978777    0.323420665    -0.0354055487
H    -6.4230813447    1.1253738685    -0.9016753335
H    3.3220539709    0.0776966389    0.9554607766
C    -6.5094035459    -1.0871761033    -0.6158712883
C    3.6386924387    0.0024244366    -1.2482424148
H    -7.3548064504    -1.3807652697    -1.2158533313
H    4.5615017819    -0.5435151632    -1.3468522934
C    -5.706665091    -1.9462142571    0.1573057624
C    2.876382151    0.5277522325    -2.302774305
H    -5.7915624791    -3.0147852904    0.2386191105
H    3.1259625792    0.4591168934    -3.3471003426
C    -4.6480042773    0.4665805997    -3.7447548524
C    1.5869449792    -3.2042053886    0.4680463506
H    -4.6394973566    1.5346381954    -3.6189992556
H    1.0621082692    -3.095978093    1.3980459661
C    -5.7832897096    -0.3687039545    -3.6416115435
C    2.883943074    -2.7207322096    0.1865694754
H    -6.7841199358    -0.0467913843    -3.4069722752
H    3.525205597    -2.1981033335    0.8732518195
C    -5.3727155312    -1.6934025296    -3.8873463397
C    3.209734525    -3.0951585847    -1.1392849771
H    -5.9998595895    -2.5695583065    -3.8673029132
H    4.1386046891    -2.8972976867    -1.6475551421
C    -3.9812221894    -1.6754560349    -4.1659955493
C    2.1158519891    -3.8123757043    -1.6604123338
H    -3.3596965736    -2.5340203596    -4.3527100549
H    2.0402108996    -4.2449700384    -2.6401246524
C    -3.539830048    -0.344465045    -4.089051539
C    1.1127853231    -3.8726947547    -0.6755930783
H    -2.5268865506    -0.0151732845    -4.2236628861
H    0.1452237686    -4.3216449209    -0.7982868923
Si    -0.5588791377    -0.7226816158    1.9372028396
Si    -2.3336883104    2.170152659    -1.5417831426
Zr    1.3748970574    -1.3260697925    -1.2880496552
Zr    -4.2332320493    -1.0168386137    -1.7191544509
N    1.0059963495    -1.4671376474    -3.6100724626
B    -0.2111641127    -2.3745107312    -3.2293399211
H    -0.000433572    -3.5409928722    -3.4081260498
H    -0.3814315401    -2.1811265805    -1.9932981937
H    -1.2276431502    -1.9823510737    -3.7261785323
C    1.9953110319    -2.0494682914    -4.5217204242
H    2.8455906201    -1.3750130427    -4.6517882927
H    2.3621708661    -2.9966974866    -4.1455316693
H    1.5466284583    -2.2258924896    -5.5054338036
N    -3.5428634617    -4.2537081116    -0.2604775813
B    -3.3934369762    -3.4369518914    -1.5085343621
C    -2.2714173288    -4.6866165399    0.2799425738
H    -2.9495541527    -3.991496635    -2.4897877399
H    -4.537500064    -3.0005044525    -1.8471268207
H    -2.7239482997    -2.3891188336    -1.3053874392
H    -2.4011424215    -5.1435624811    1.2664411497
H    -1.7652398928    -5.4291363128    -0.3646369653
H    -1.6107233052    -3.8291183023    0.3887141723
C    -4.4376607106    -5.3813792891    -0.433854791
H    -4.592850159    -5.8995107955    0.5181948177
H    -5.4121530771    -5.0425266098    -0.79523521
H    -4.0603217038    -6.123080959    -1.1609597617
C    0.4948421533    -0.22905947    -4.2233733655
H    -0.2462248117    0.2242509216    -3.5727073065
H    1.2916252191    0.4895635038    -4.4169743977
H    0.0058414224    -0.4676260314    -5.1724058733
97
C33H56B2N2Si2Zr2  -> ZrNMe2BH3ZrNMe2BH3 isomer 1 Int2 inin @ B3LYP-GD3BJ def2tzvp
C     -0.488222160000      0.294863910000      0.092434910000
C      1.828117840000     -0.954390090000      0.102908910000
C      0.669410840000     -0.330996090000      0.079620910000
C      0.103415840000      3.348776910000      0.206027910000
C      1.196883840000     -3.993529090000      0.289681910000
H      1.086713840000      3.166470910000     -0.257604090000
H      0.207233840000     -3.806295090000     -0.158070090000
H      0.193617840000      4.220316910000      0.881668910000
H      1.108954840000     -4.852900090000      0.981137910000
H     -0.590527160000      3.625242910000     -0.606478090000
H      1.870391840000     -4.293234090000     -0.532125090000
C     -2.136659160000      2.286354910000      1.974197910000
C      3.488782840000     -2.934871090000      1.987014910000
H     -2.943092160000      2.459554910000      1.242029910000
H      4.273529840000     -3.135025090000      1.238300910000
H     -2.000407160000      3.226912910000      2.540335910000
H      3.350312840000     -3.862582090000      2.573517910000
H     -2.489247160000      1.523830910000      2.690501910000
H      3.871987840000     -2.166316090000      2.680363910000
C      0.730861840000      1.595876910000      2.631477910000
C      0.646497840000     -2.178137090000      2.692763910000
H      0.358142840000      0.828037910000      3.332182910000
H      1.060119840000     -1.417915090000      3.378888910000
H      0.857453840000      2.539939910000      3.193172910000
H      0.494607840000     -3.111192090000      3.266401910000
H      1.720822840000      1.266538910000      2.275606910000
H     -0.335863160000     -1.814011090000      2.349534910000
C      4.145075840000      1.607219910000      0.640401910000
C     -2.773153160000     -2.277476090000      0.679134910000
H      3.391792840000      2.361667910000      0.859019910000
H     -2.006344160000     -3.017871090000      0.899370910000
C      4.274836840000      0.352899910000      1.284007910000
C     -2.916548160000     -1.018130090000      1.310310910000
H      3.638809840000     -0.015745090000      2.083234910000
H     -2.280515160000     -0.630994090000      2.100623910000
C      5.348997840000     -0.345633090000      0.677229910000
C     -4.005873160000     -0.342235090000      0.705518910000
H      5.701804840000     -1.338028090000      0.951816910000
H     -4.372202160000      0.647188910000      0.973249910000
C      5.914345840000      0.504631910000     -0.320763090000
C     -4.566343160000     -1.211186090000     -0.279028090000
H      6.770796840000      0.273968910000     -0.953376090000
H     -5.431779160000     -1.000879090000     -0.906465090000
C      5.175714840000      1.709617910000     -0.335861090000
C     -3.809951160000     -2.405259090000     -0.287198090000
H      5.347679840000      2.559291910000     -0.993952090000
H     -3.974714160000     -3.264180090000     -0.934994090000
C      3.947235840000     -2.626597090000     -1.712016090000
C     -2.655275160000      1.935542910000     -1.704892090000
H      3.904132840000     -3.361469090000     -0.911987090000
H     -2.619310160000      2.674228910000     -0.908426090000
C      5.115049840000     -1.951189090000     -2.157749090000
C     -3.815716160000      1.242020910000     -2.141987090000
H      6.116994840000     -2.072702090000     -1.748197090000
H     -4.817048160000      1.350645910000     -1.727428090000
C      4.745583840000     -1.091597090000     -3.219092090000
C     -3.440032160000      0.385152910000     -3.202878090000
H      5.408293840000     -0.430530090000     -3.777469090000
H     -4.096592160000     -0.287106090000     -3.754990090000
C      3.347216840000     -1.265258090000     -3.449303090000
C     -2.045793160000      0.578594910000     -3.441941090000
H      2.770538840000     -0.755154090000     -4.215025090000
H     -1.465696160000      0.074797910000     -4.209105090000
C      2.856157840000     -2.217395090000     -2.527055090000
C     -1.563093160000      1.540559910000     -2.525241090000
H      1.825421840000     -2.560508090000     -2.438943090000
H     -0.536637160000      1.897374910000     -2.441919090000
Si    -0.468126160000      1.825407910000      1.180944910000
Si     1.810513840000     -2.461406090000      1.223874910000
Zr    -2.267642160000     -0.518491090000     -1.132100090000
Zr     3.599413840000     -0.162197090000     -1.146601090000
N     -0.472533160000     -3.065632090000     -3.393136090000
B     -1.204629160000     -2.623439090000     -2.213952090000
C     -0.576401160000     -4.435126090000     -3.844458090000
H      0.378971840000     -4.774844090000     -4.294816090000
H     -0.812369160000     -5.097244090000     -2.996831090000
H     -1.367630160000     -4.575444090000     -4.617193090000
N      1.786419840000      2.390198910000     -3.387843090000
B      2.538939840000      1.949843910000     -2.220581090000
C      1.884328840000      3.758473910000     -3.844262090000
H      2.841398840000      2.864448910000     -1.481226090000
H      1.955585840000      0.995338910000     -1.591364090000
H      3.696152840000      1.315092910000     -2.482197090000
H      2.662743840000      3.896374910000     -4.630305090000
H      0.921802840000      4.098190910000     -4.279130090000
H      2.134695840000      4.422304910000     -3.002161090000
C      1.327676840000      1.478885910000     -4.400234090000
H      2.089636840000      1.277483910000     -5.190259090000
H      1.057005840000      0.517715910000     -3.939999090000
H      0.428299840000      1.873791910000     -4.912693090000
C     -0.029918160000     -2.156704090000     -4.415065090000
H      0.250224840000     -1.195310090000     -3.961202090000
H      0.860193840000     -2.553884090000     -4.941718090000
H     -0.804684160000     -1.955177090000     -5.192493090000
H     -2.372923160000     -2.001817090000     -2.455923090000
H     -1.484959160000     -3.535861090000     -1.462698090000
H     -0.617981160000     -1.657975090000     -1.604678090000
97
C33H56B2N2Si2Zr2  -> ZrNMe2BH3ZrNMe2BH3_ZrHB_bonded_opt_freq_Int1 inin @ B3LYP-GD3BJ def2tzvp
C    -1.7090080393    0.1925871981    -0.060377933
C    -3.7357335951    -0.9293211096    -1.2736566899
C    -2.7217205852    -0.3819704636    -0.6497522586
C    -2.0464627421    1.8553201655    2.5076468959
C    -2.9984345646    -2.0681628744    -4.0614306083
H    -2.8814776935    1.2069416392    2.7814913461
H    -2.1887686254    -2.5723716181    -3.5346572794
H    -2.2606955663    2.8596112109    2.8826752148
H    -2.6305850424    -1.7592221197    -5.0435265593
H    -1.1591170688    1.4927421714    3.0283579245
H    -3.7820965788    -2.8086809839    -4.2306617333
C    -0.2353319075    2.8468392711    0.2595400778
C    -5.3042744489    -0.145542115    -3.9646053947
H    0.6513471941    2.2955111931    0.5794255649
H    -6.0329260611    -0.9537486213    -3.997548096
H    -0.2302120347    3.8130669788    0.7698767032
H    -5.0606398439    0.1040296116    -5.00153247
H    -0.1375648385    3.039689294    -0.8109079708
H    -5.7853746645    0.7311788586    -3.5303175975
C    -3.2681854357    2.8423440107    -0.0900963231
C    -2.6189845901    0.9548441491    -3.4522917833
H    -3.2045200702    2.8931992824    -1.1779360441
H    -3.225720676    1.8491589517    -3.2930829255
H    -3.2945542712    3.8648779818    0.2946121179
H    -2.2754264471    0.9730523187    -4.4893620732
H    -4.2148701313    2.3664800467    0.1676804977
H    -1.7557425247    1.0267934121    -2.7965630941
C    -6.3776302075    0.4307602071    0.7230663626
C    0.1685083337    -0.9692191496    -2.7027989261
H    -5.7875583911    1.0009007576    1.4198353925
H    -0.699566795    -0.9111292455    -3.3314625041
C    -6.2614237247    0.4712175418    -0.6803132061
C    0.7744805891    0.1078696145    -2.0287540837
H    -5.5691092272    1.0780506574    -1.2322760302
H    0.4520780474    1.1337350784    -2.0502588037
C    -7.2025794387    -0.4294628761    -1.2243732938
C    1.8686471425    -0.4016068087    -1.2938992737
H    -7.3677328832    -0.6171621678    -2.2694475439
H    2.5434131542    0.1774976321    -0.6851440799
C    -7.9154393826    -1.0109195457    -0.1522532285
C    1.950053505    -1.7965007601    -1.5424462891
H    -8.7252579417    -1.715230442    -0.2279936778
H    2.6788290733    -2.4750181096    -1.1314404759
C    -7.4064458932    -0.4840043546    1.0450907917
C    0.8939125491    -2.1452674263    -2.4056524844
H    -7.7650638863    -0.7243582617    2.0281125762
H    0.6649447565    -3.1315910019    -2.7676711239
C    -5.8768435943    -3.2978224242    -2.1582533104
C    0.7611792692    -0.6482234241    2.0662940593
H    -5.966523349    -2.7867156919    -3.0995636083
H    0.9753092027    0.3985673293    2.2080279144
C    -6.9383335769    -3.6311416859    -1.2951135782
C    1.6675708075    -1.6273946292    1.5968503019
H    -7.9780227444    -3.4127931039    -1.4618258137
H    2.6909442854    -1.4546289606    1.3094241769
C    -6.3999869862    -4.2919514929    -0.1738251107
C    0.9920478636    -2.8605524001    1.5475467762
H    -6.9593382095    -4.6730529104    0.6638859819
H    1.3975362236    -3.7921471042    1.1930341337
C    -5.0013407354    -4.4155581508    -0.3805434833
C    -0.3305029354    -2.6539403552    2.0176725984
H    -4.2858214274    -4.8961775293    0.2598206533
H    -1.1048876601    -3.3983950768    2.0808897524
C    -4.6788204819    -3.8002535425    -1.5965776314
C    -0.4646424602    -1.2930884313    2.3499112402
H    -3.6899551693    -3.7279080518    -2.0080254265
H    -1.358434064    -0.8229729064    2.7114160755
Si    -1.8156187522    1.8928358087    0.6372881621
Si    -3.6704479056    -0.5774293462    -3.1161094821
Zr    -0.149753846    -1.4051501556    -0.1760836303
Zr    -5.4843671919    -1.9035975311    -0.0265199586
N    -0.2140249167    -5.5036251391    -0.5834771155
B    -1.2543504288    -4.5664476853    -0.9039889734
H    -2.1886915011    -4.5571105118    -0.1553145027
H    -0.8387148305    -3.1139011997    -0.6103366692
H    -1.4486115414    -4.3592631788    -2.0727651873
N    -5.3486310738    -2.4765685349    2.3349966661
B    -3.9645954643    -1.9588653226    1.9073902723
C    -5.897163315    -1.6526547342    3.4195475896
H    -3.1365014812    -1.8964494274    2.7682082767
H    -3.5824509786    -2.6587057693    0.9752747477
H    -4.1751783473    -0.8378461907    1.4404743449
H    -6.9362298005    -1.9168440319    3.6305927791
H    -5.3141710202    -1.8146384167    4.3331659277
H    -5.8380782913    -0.5975042895    3.1743011367
C    -5.3434535943    -3.8637317457    2.8122507635
H    -6.3629752849    -4.2344501727    2.9445094142
H    -4.819179665    -4.5122296599    2.1227378554
H    -4.8326981242    -3.9232529158    3.7802547605
C    0.9071719618    -5.7533675752    -1.4537264822
H    1.8259640658    -5.2485672627    -1.1130205837
H    1.1350876345    -6.8250874315    -1.509813869
H    0.683827841    -5.4026417728    -2.4602714112
C    -0.1057893331    -6.1578653823    0.6981852377
H    -0.0410529917    -7.2479149083    0.5807557804
H    0.7871167761    -5.8504734014    1.2619936457
H    -0.9809418543    -5.9311739526    1.3040195966
97
C33H56B2N2Si2Zr2  -> ZrNMe2BH3ZrNMe2BH3_ZrHB_bonded-b3lyp_opt_freq inin @ B3LYP-GD3BJ def2tzvp
C    -0.6448591867    -0.5518043609    0.0008644061
C    -2.7860167242    -1.3991205508    -1.2391620979
C    -1.7094330476    -0.9999886398    -0.6174591263
C    -0.9337266024    1.2113890632    2.5782356164
C    -1.9771242997    -2.4475626231    -4.0260825573
H    -1.7398446471    0.5565523626    2.9157009594
H    -1.1475057391    -2.9156028177    -3.4973633924
H    -1.1844526827    2.2316522588    2.8817646264
H    -1.6177186972    -2.1166317442    -5.0038486945
H    -0.0248214317    0.9290355985    3.1094945257
H    -2.7255567852    -3.2226172104    -4.1999366681
C    0.758423747    2.1797830883    0.2402721789
C    -4.3430788511    -0.5914466718    -3.9192582877
H    1.6887470857    1.697227735    0.5464588892
H    -5.0455974316    -1.4221717071    -3.9641580652
H    0.7190255355    3.1598232236    0.7222339885
H    -4.1051380835    -0.3193280276    -4.9516940713
H    0.8070449891    2.3458440104    -0.8381908602
H    -4.8524598461    0.2626460068    -3.4719254083
C    -2.2749423112    2.0568387314    0.0309174147
C    -1.6748609579    0.5598604876    -3.3685083533
H    -2.2847174159    2.0852701892    -1.0578686846
H    -2.3059816177    1.4444793454    -3.2592052797
H    -2.2976840653    3.0857814778    0.3984159108
H    -1.2791639267    0.5682753741    -4.3871771843
H    -3.1891617204    1.5640185213    0.3606877595
H    -0.843596774    0.665442723    -2.6742189969
C    -5.4873279558    -0.1413288062    0.783557702
C    1.1364149846    -1.4378812733    -2.5152247538
H    -4.9253060387    0.4364164536    1.4969387826
H    0.2462013471    -1.1267249494    -3.0251492943
C    -5.3629517146    -0.0660068105    -0.6172353426
C    2.0073831506    -0.6004099155    -1.7922493364
H    -4.6869928412    0.5753776041    -1.1505733717
H    1.9034155104    0.4627940088    -1.6636241196
C    -6.2652470289    -0.9902590185    -1.1874574346
C    3.0371682668    -1.4074182715    -1.2583031067
H    -6.4139700235    -1.1636434031    -2.2377224041
H    3.8752581086    -1.0547361003    -0.6822984059
C    -6.9645827196    -1.6198256607    -0.1331080184
C    2.7899436287    -2.7476318168    -1.6378657613
H    -7.7453471484    -2.3537200555    -0.2298354079
H    3.3867987441    -3.6053408173    -1.3774552485
C    -6.4837404197    -1.1002756674    1.07902017
C    1.6099979924    -2.7582896933    -2.4210149255
H    -6.8380290378    -1.3752752022    2.0548610187
H    1.1378275264    -3.6207007608    -2.8558334184
C    -4.8292669559    -3.8099045431    -2.1528099514
C    1.7935957953    -1.0969558459    2.1347236697
H    -4.9253803954    -3.2887215002    -3.0881674749
H    1.9472079552    -0.0311858855    2.1658817744
C    -5.8877838208    -4.1836323282    -1.3025820113
C    2.7555643714    -2.0654094963    1.7569246324
H    -6.9318020181    -3.9951570187    -1.4778913552
H    3.7740662439    -1.8698236298    1.4690780662
C    -5.3397520077    -4.8384653373    -0.1821739472
C    2.1546432096    -3.3343446519    1.8384827208
H    -5.8944903139    -5.2412142639    0.6485671215
H    2.6204037469    -4.2691534383    1.5859813279
C    -3.9360011286    -4.9170893727    -0.3761444677
C    0.8155702724    -3.1552324478    2.2745297602
H    -3.2087209348    -5.3803069977    0.2638176155
H    0.0787987947    -3.9253054354    2.4225052504
C    -3.6222837602    -4.2821118577    -1.5840612565
C    0.6062256407    -1.7771410214    2.4738103969
H    -2.6315128078    -4.1714021349    -1.9818088673
H    -0.3186995569    -1.3301202324    2.7796928648
Si    -0.761962661    1.1607944388    0.6988335336
Si    -2.7081583108    -0.9950543422    -3.0626353752
Zr    0.9450267859    -2.151244971    -0.0314222146
Zr    -4.5006702335    -2.4249035474    -0.0054071216
N    1.1335404784    -5.4908347237    -0.2980380053
B    -0.2181491964    -4.922471904    -0.586981504
H    -1.0752870087    -5.2669366439    0.1889450259
H    -0.314111085    -3.5925553782    -0.3558651696
H    -0.5475118573    -4.9618742329    -1.7470424
N    -4.334342911    -3.0116895    2.3568454411
B    -2.9710744844    -2.4463896723    1.9222370483
C    -4.9073437447    -2.2156532497    3.4480647595
H    -2.1241716579    -2.3853979118    2.766482647
H    -2.5866704011    -3.1178140976    0.9703245609
H    -3.2184399983    -1.3226598259    1.4834923628
H    -5.9357509163    -2.5174343702    3.6608776571
H    -4.3164377452    -2.3624251731    4.3594052233
H    -4.885903687    -1.1579189607    3.2085068639
C    -4.2845160874    -4.4033025568    2.817919815
H    -5.2918476618    -4.8077229304    2.9460203929
H    -3.7405092737    -5.0265502504    2.1202903104
H    -3.7717121388    -4.4584751213    3.7853049986
C    1.909282869    -6.0544952521    -1.383874001
H    2.9764840987    -6.0901150244    -1.1307729366
H    1.6016474275    -7.0864826628    -1.6193498218
H    1.7964690737    -5.4696579463    -2.2914429832
C    1.2648024932    -6.3174947709    0.8854734967
H    0.8859241739    -7.3387523478    0.7174669408
H    2.3141596509    -6.4149817581    1.1907762257
H    0.7059017053    -5.8960673822    1.716676289
97
C33H56B2N2Si2Zr2  -> ZrNMe2BH3ZrNMe2BH3_b3lyp_opt_freq_abcleavInt2 inin @ B3LYP-GD3BJ def2tzvp
C    -0.4216627998    -0.7576814521    0.0833328223
C    -2.3891947767    0.3286075323    -1.2578650626
C    -1.4052470223    -0.2172227007    -0.5849920906
C    -1.2869990813    -2.2993859771    2.6750015785
C    -1.8465333706    2.6533368664    -3.304478322
H    -2.2596608604    -2.5381328165    2.2455214729
H    -0.8537777489    2.2894789606    -3.5708894954
H    -1.4210997538    -2.1535504705    3.7504645263
H    -1.8181050884    3.7445165345    -3.3710649121
H    -0.6586848146    -3.1798030167    2.5415378818
H    -2.541056751    2.2988168923    -4.0652620669
C    1.1058798181    -0.454530377    2.7879807036
C    -3.9937844124    3.0177323934    -1.217927641
H    1.8455415872    -1.213892195    2.535139438
H    -4.8345336409    2.5724041038    -1.7462430729
H    0.9579029784    -0.4896284372    3.8704360203
H    -3.9164923343    4.0594323589    -1.5402478641
H    1.5312070691    0.5214847765    2.5497914371
H    -4.2376920729    3.0286441312    -0.154410833
C    -1.6643530478    0.682595209    2.5315124335
C    -1.1364825302    3.0831958365    -0.4120714737
H    -1.1952735643    1.6537718193    2.36975499
H    -1.2903686634    2.8152310728    0.6322998459
H    -1.8553934824    0.5817907251    3.6027401218
H    -1.3150737555    4.1572908406    -0.5103693286
H    -2.6253694672    0.6864411618    2.0195511803
H    -0.0926281793    2.9044403731    -0.658223085
C    -4.7034196364    -1.169562152    0.7796477824
C    1.7433746391    1.1749394836    -1.7484964907
H    -3.9150812114    -1.5532858216    1.4025118257
H    0.9760238113    1.6966192109    -2.290355837
C    -4.9110353074    0.1784180859    0.4224429749
C    1.8282164499    1.0587377433    -0.3471573946
H    -4.3188364196    1.0144346546    0.7413079961
H    1.1198089826    1.4453222586    0.3590821878
C    -6.0120276745    0.2341987462    -0.4582817088
C    2.9842978777    0.323420665    -0.0354055487
H    -6.4230813447    1.1253738685    -0.9016753335
H    3.3220539709    0.0776966389    0.9554607766
C    -6.5094035459    -1.0871761033    -0.6158712883
C    3.6386924387    0.0024244366    -1.2482424148
H    -7.3548064504    -1.3807652697    -1.2158533313
H    4.5615017819    -0.5435151632    -1.3468522934
C    -5.706665091    -1.9462142571    0.1573057624
C    2.876382151    0.5277522325    -2.302774305
H    -5.7915624791    -3.0147852904    0.2386191105
H    3.1259625792    0.4591168934    -3.3471003426
C    -4.6480042773    0.4665805997    -3.7447548524
C    1.5869449792    -3.2042053886    0.4680463506
H    -4.6394973566    1.5346381954    -3.6189992556
H    1.0621082692    -3.095978093    1.3980459661
C    -5.7832897096    -0.3687039545    -3.6416115435
C    2.883943074    -2.7207322096    0.1865694754
H    -6.7841199358    -0.0467913843    -3.4069722752
H    3.525205597    -2.1981033335    0.8732518195
C    -5.3727155312    -1.6934025296    -3.8873463397
C    3.209734525    -3.0951585847    -1.1392849771
H    -5.9998595895    -2.5695583065    -3.8673029132
H    4.1386046891    -2.8972976867    -1.6475551421
C    -3.9812221894    -1.6754560349    -4.1659955493
C    2.1158519891    -3.8123757043    -1.6604123338
H    -3.3596965736    -2.5340203596    -4.3527100549
H    2.0402108996    -4.2449700384    -2.6401246524
C    -3.539830048    -0.344465045    -4.089051539
C    1.1127853231    -3.8726947547    -0.6755930783
H    -2.5268865506    -0.0151732845    -4.2236628861
H    0.1452237686    -4.3216449209    -0.7982868923
Si    -0.5588791377    -0.7226816158    1.9372028396
Si    -2.3336883104    2.170152659    -1.5417831426
Zr    1.3748970574    -1.3260697925    -1.2880496552
Zr    -4.2332320493    -1.0168386137    -1.7191544509
N    1.0059963495    -1.4671376474    -3.6100724626
B    -0.2111641127    -2.3745107312    -3.2293399211
H    -0.000433572    -3.5409928722    -3.4081260498
H    -0.3814315401    -2.1811265805    -1.9932981937
H    -1.2276431502    -1.9823510737    -3.7261785323
C    1.9953110319    -2.0494682914    -4.5217204242
H    2.8455906201    -1.3750130427    -4.6517882927
H    2.3621708661    -2.9966974866    -4.1455316693
H    1.5466284583    -2.2258924896    -5.5054338036
N    -3.5428634617    -4.2537081116    -0.2604775813
B    -3.3934369762    -3.4369518914    -1.5085343621
C    -2.2714173288    -4.6866165399    0.2799425738
H    -2.9495541527    -3.991496635    -2.4897877399
H    -4.537500064    -3.0005044525    -1.8471268207
H    -2.7239482997    -2.3891188336    -1.3053874392
H    -2.4011424215    -5.1435624811    1.2664411497
H    -1.7652398928    -5.4291363128    -0.3646369653
H    -1.6107233052    -3.8291183023    0.3887141723
C    -4.4376607106    -5.3813792891    -0.433854791
H    -4.592850159    -5.8995107955    0.5181948177
H    -5.4121530771    -5.0425266098    -0.79523521
H    -4.0603217038    -6.123080959    -1.1609597617
C    0.4948421533    -0.22905947    -4.2233733655
H    -0.2462248117    0.2242509216    -3.5727073065
H    1.2916252191    0.4895635038    -4.4169743977
H    0.0058414224    -0.4676260314    -5.1724058733
97
C33H56B2N2Si2Zr2  -> ZrNMe2BH3ZrNMe2BH3_b3lyp_opt_freq_abcleavTS1 inin @ B3LYP-GD3BJ def2tzvp
C    -2.7809026111    1.3992731196    -0.0073797906
C    -4.9141603312    2.3498582108    -1.1876911743
C    -3.8447734179    1.8603446778    -0.6064362033
C    -3.4870625068    -0.3026174529    2.4608919226
C    -4.5119786753    4.5837561701    -3.3377876147
H    -4.3488547944    -0.6497614885    1.8901512589
H    -3.6557691816    4.0167352123    -3.7080023497
H    -3.774166678    -0.2491226799    3.5142797873
H    -4.2686059025    5.6460355763    -3.4256056137
H    -2.7142700201    -1.0657109266    2.3694770203
H    -5.3524506011    4.3848372531    -4.0020865467
C    -1.3513509505    1.8604298426    2.7709033535
C    -6.4879690113    5.0460873444    -1.0783591271
H    -0.5031723046    1.2085415093    2.5687085675
H    -7.3707358493    4.5738472637    -1.5074879951
H    -1.550813521    1.8132398972    3.8448473009
H    -6.4537029934    6.0763646667    -1.4421728528
H    -1.0459183683    2.8837072444    2.5442667536
H    -6.6275219264    5.0897632335    0.0033789083
C    -4.2043770203    2.6469140083    2.449973783
C    -3.5359608428    5.0487934425    -0.5316680109
H    -3.8290274982    3.6660552379    2.3450369643
H    -3.5877887665    4.7902637262    0.5255163027
H    -4.4245483558    2.4833440179    3.507830286
H    -3.6604616294    6.1309818294    -0.6212828476
H    -5.1358255391    2.5794546643    1.8942337183
H    -2.5382312133    4.8025617699    -0.8892065201
C    -7.1700346135    0.834721203    1.029657009
C    -0.4308679428    3.2300964212    -1.8172327509
H    -6.4072255997    0.5682559483    1.7402971351
H    -1.1203428255    3.8187511584    -2.3967121242
C    -7.4224861533    2.1318266735    0.5329985404
C    -0.4297882135    3.103256227    -0.4134236468
H    -6.8981147705    3.0281663668    0.8042870369
H    -1.1415893506    3.5467649898    0.2556664885
C    -8.4795956395    2.0453706281    -0.3938029126
C    0.6429113931    2.2704289549    -0.0463545232
H    -8.9114012745    2.86931147    -0.9356711477
H    0.9015306826    1.9816015769    0.957549929
C    -8.8895245656    0.6879026291    -0.4602964222
C    1.3358474733    1.908131746    -1.2281999988
H    -9.6878956545    0.2900383594    -1.0636000383
H    2.2182995896    1.2940996676    -1.2901187056
C    -8.085903142    -0.0516000617    0.4258251376
C    0.6774624176    2.4993217122    -2.3147200786
H    -8.1155074456    -1.1174232393    0.5542375976
H    0.9815919736    2.4150443898    -3.3422875146
C    -7.2736838164    2.2820322769    -3.5149480988
C    -0.5500830769    -0.9285769199    0.5382310885
H    -7.3993353491    3.3405389947    -3.3668693962
H    -0.6850915044    -0.5982517129    1.551505954
C    -8.2814997861    1.3067086724    -3.3936119758
C    0.645234311    -0.8409273045    -0.203390509
H    -9.3049261934    1.4881574568    -3.1146169225
H    1.5799201602    -0.4469874706    0.1539959849
C    -7.7075925036    0.047457832    -3.6612202893
C    0.4046050117    -1.382233589    -1.4843035574
H    -8.2162953159    -0.9029959004    -3.6255000437
H    1.1278721897    -1.4633311226    -2.2789662725
C    -6.3489788281    0.2588897547    -4.0238539976
C    -0.9368422522    -1.8311938294    -1.5152821446
H    -5.6332284049    -0.4967854307    -4.2959152463
H    -1.4465851014    -2.2803056613    -2.3479621386
C    -6.0826623416    1.6289504132    -3.9239551199
C    -1.526644585    -1.5451527989    -0.2711323146
H    -5.1313440487    2.0906815942    -4.1027719531
H    -2.5548784934    -1.7242161531    -0.0143212337
Si    -2.933393065    1.3934782058    1.8491599355
Si    -4.8732404399    4.1772587302    -1.5283838072
Zr    -0.9900603608    0.7490861291    -1.3555488385
Zr    -6.5700229533    0.8134178735    -1.5117838381
N    -1.2567739608    0.5873202762    -3.7145581686
B    -2.6690961425    0.024201878    -3.3581385667
H    -2.7960422531    -1.139683278    -3.6230185025
H    -2.7920668838    0.1316128981    -2.1111526374
H    -3.5342688139    0.7216676018    -3.8013136409
C    -0.3941672358    -0.3154253444    -4.4879973733
H    0.6254802417    0.0764383456    -4.5456955594
H    -0.3680511917    -1.3021438102    -4.0417600307
H    -0.7785246042    -0.4199681115    -5.5084761606
N    -6.4019503307    -2.3805895329    -0.6129677117
B    -5.3400446917    -1.4098124093    -1.0574831858
C    -6.1552632897    -2.9660027655    0.6872043612
H    -4.21446616    -1.8210471506    -1.2069683484
H    -5.6757932476    -0.9683424331    -2.1646494738
H    -5.2659649291    -0.4244023534    -0.2947768738
H    -7.0040348877    -3.5796347862    1.0092264234
H    -5.2566443079    -3.6084056088    0.7032277768
H    -6.0056511876    -2.1824939956    1.4323113378
C    -6.7314793368    -3.3906632709    -1.5969384483
H    -7.6062395598    -3.9699996437    -1.2817607699
H    -6.9632381816    -2.9203678185    -2.5542810959
H    -5.9069955169    -4.1045708881    -1.7739437239
C    -1.4088334342    1.8301058938    -4.4927364127
H    -2.0156866123    2.5448584928    -3.946705761
H    -0.4449228818    2.28289315    -4.7260258855
H    -1.9208664414    1.6095171527    -5.4337091254
97
C33H56B2N2Si2Zr2  -> ZrNMe2BH3ZrNMe2BH3 isomer 2 inin @ BP86/TZVP/LanL2DZ
C    -1.217592806    1.1801864754    0.0131538586
C    1.1976449031    0.2957557276    0.6746264833
C    -0.0026205523    0.7152769515    0.3061961622
C    -1.4836487716    3.908409953    -1.7638616109
C    0.2160775827    -1.5476546249    3.0330636071
H    -0.7202329004    3.6068016038    -2.4952576975
H    -0.6826384621    -1.6518396676    2.4110164941
H    -1.3829981677    4.9976933697    -1.623401808
H    -0.0791766499    -1.5336811358    4.0948832896
H    -2.4681539978    3.7346433207    -2.2192597502
H    0.8222677116    -2.4509473009    2.8681207314
C    -2.5662604935    3.9499390772    1.0464504447
C    2.8003332228    -0.0381698731    3.5585824886
H    -3.580543536    3.8609136493    0.6302636269
H    3.4696492789    -0.8613362784    3.2732152071
H    -2.3285772979    5.0257614237    1.0795737213
H    2.5216485547    -0.2010946501    4.6134263351
H    -2.5863581916    3.5886041856    2.0848282364
H    3.3748349082    0.8989214952    3.5237402963
C    0.4255312466    3.8228756441    0.5698954602
C    0.2710556107    1.510591913    3.4625905001
H    0.5959227547    3.6124889691    1.634466928
H    0.9438654674    2.3775121036    3.5536352349
H    0.4166971006    4.9162517962    0.4334525676
H    -0.0224471919    1.213564748    4.4822169021
H    1.2739603983    3.4100306111    0.0081295591
H    -0.6274828054    1.8436426122    2.9270240214
C    3.9599099634    2.2892083963    -0.5111699787
C    -3.4638991232    -0.7254526196    2.2592979006
H    3.3698175953    3.0905913839    -0.9453794488
H    -2.7628001511    -1.3637052284    2.7894733725
C    3.8647850764    1.8278451766    0.8294623598
C    -3.3534668521    0.6817601355    2.124958955
H    3.1648141059    2.1962265612    1.5713158587
H    -2.5313001091    1.2875118419    2.4846995561
C    4.8350139135    0.8092217445    1.0115898494
C    -4.4907891234    1.1477454277    1.4141546229
H    5.0278931603    0.2706105461    1.9342033544
H    -4.7121926819    2.182723271    1.1746125782
C    5.5438224084    0.6514756558    -0.2192876141
C    -5.3387184609    0.0281760786    1.1612575465
H    6.3722512668    -0.028270174    -0.4017681915
H    -6.3125834637    0.0523066897    0.6805932149
C    5.0156292603    1.5833672308    -1.149651396
C    -4.7063441    -1.12359738    1.6764335431
H    5.3340913149    1.7088380656    -2.1803921201
H    -5.1139040896    -2.1284702252    1.6512049758
C    3.0489350007    -2.3527670548    0.8009555072
C    -3.9710571312    1.4712781772    -1.9105833334
H    2.7163786193    -2.2870052102    1.8307788333
H    -4.0564055328    2.4977034682    -1.5658525778
C    4.3936995753    -2.277127227    0.3523639738
C    -5.008219879    0.4956277523    -1.8783925616
H    5.2685756102    -2.125740056    0.9795925447
H    -6.0205490645    0.6535101584    -1.5192517105
C    4.3953114972    -2.4348270918    -1.0580377148
C    -4.4999100439    -0.7034763628    -2.4286716263
H    5.2665510691    -2.4324754184    -1.7083860994
H    -5.0578764562    -1.6265037874    -2.5496887934
C    3.0446105211    -2.6497057982    -1.4719184761
C    -3.1446096147    -0.468405804    -2.8196792618
H    2.7286131149    -2.8083823951    -2.4988843305
H    -2.4711187898    -1.1835293662    -3.284151722
C    2.2134091466    -2.5945037096    -0.3292647637
C    -2.8310838794    0.8813300335    -2.5248790506
H    1.1311440304    -2.695794353    -0.3072916514
H    -1.8782720764    1.3668235022    -2.6996555942
Si    -1.2319453769    3.0978862134    -0.0363136228
Si    1.1506519823    0.0587765576    2.5794008974
Zr    -3.1729551426    -0.2956559305    -0.2592538778
Zr    3.1821261397    -0.2107678943    -0.636914433
N    -3.0213355515    -2.7916620235    -0.4188393057
B    -1.516751333    -2.4274362258    -0.5739450411
H    -1.0754500689    -2.7013701996    -1.6716893002
H    -1.3800032581    -1.1552998175    -0.488869524
H    -0.8493922469    -2.8392707834    0.3512995725
C    -3.5695230735    -3.5384792088    -1.5753965028
H    -4.6648159079    -3.6428421015    -1.4956408772
H    -3.315857528    -3.0487241083    -2.5185085475
H    -3.1314277443    -4.5531848161    -1.6012442233
N    1.8740392121    0.372109111    -2.5495074096
B    3.1524505749    0.0093923128    -3.3534468515
H    4.0410711626    -0.3307979966    -2.4814697773
H    3.029559636    -0.9838169661    -4.0420657538
H    3.6532819106    0.965379863    -3.9120662569
C    1.4386938246    1.7741924418    -2.7151679062
H    2.2959665002    2.4509673901    -2.6567405981
H    0.9757016314    1.9054421034    -3.7122111386
H    0.7018759417    2.0332423874    -1.9434214464
C    0.7035174385    -0.4937797161    -2.8169355671
H    0.9748652988    -1.5497316435    -2.7403815362
H    -0.0951789529    -0.2816952738    -2.0947604231
H    0.3321745243    -0.3082419895    -3.8432202952
C    -3.2517520237    -3.6590287119    0.763033819
H    -2.8664079224    -3.197337605    1.6763281864
H    -4.3237712967    -3.8838222352    0.8878190864
H    -2.7193200332    -4.616645548    0.6218091844
97
C33H56B2N2Si2Zr2  -> ZrNMe2BH3ZrNMe2BH3 isomer 3 outin @ BP86/TZVP/LanL2DZ
C    1.2321860761    -0.4881015378    0.6921833868
C    -1.3018985871    0.308674957    0.5899110652
C    -0.0378271017    -0.0899437711    0.6217056889
C    0.8286214823    -3.5215356518    1.5010485158
C    -1.4968366644    3.5166091821    0.523190706
H    -0.2519241698    -3.495692293    1.3040070213
H    -0.808295796    3.4614086882    -0.33299698
H    1.0029359429    -4.2539556749    2.3061545399
H    -1.1943271624    4.3745041539    1.145917614
H    1.3224925391    -3.9023421207    0.5940166092
H    -2.5018415607    3.7357902732    0.1348720985
C    3.279320419    -2.1516590137    2.6202325592
C    -2.8673338077    2.1474054    2.857795777
H    3.9578683299    -2.4669078297    1.8145998918
H    -3.8807070097    2.0904289428    2.4382949373
H    3.2299566208    -2.9817261187    3.3441646684
H    -2.7523765909    3.154064473    3.2939268701
H    3.7312875003    -1.2960888247    3.1423087759
H    -2.8015091098    1.4284128813    3.6885546463
C    0.5695366266    -1.3665186795    3.6717907718
C    0.1001229479    2.185536596    2.7271120122
H    1.1161056394    -0.5988391383    4.2409623942
H    0.1812234284    1.3958379018    3.4868711308
H    0.4858362842    -2.258654891    4.3131382606
H    0.0123702511    3.1523740115    3.2482515401
H    -0.4436168671    -0.9856864496    3.4805203247
H    1.0300924432    2.1858739916    2.1466403923
C    -4.1859842172    1.4645601067    -0.5955670228
C    3.3897110751    2.4063815624    0.8644994077
H    -4.1972713614    1.9512073312    0.3746913591
H    2.6413883133    3.1779522994    1.0184470546
C    -3.1890134218    1.6306681884    -1.6054561712
C    3.5464515442    1.236078852    1.650178647
H    -2.2931345387    2.2369448169    -1.5399688864
H    2.9066183197    0.9385593004    2.4738146305
C    -3.571687447    0.8535939238    -2.7235970356
C    4.671934621    0.5246606402    1.1611070018
H    -3.0244355542    0.7929553423    -3.6599663717
H    5.0608067987    -0.4042353151    1.5645616463
C    -4.7808975947    0.1735485637    -2.4023185604
C    5.2434417712    1.2820670012    0.0969349184
H    -5.3380581268    -0.4988636398    -3.0503285143
H    6.1311749307    1.0201933894    -0.4733399081
C    -5.1736810352    0.58162197    -1.0945802056
C    4.4529275479    2.4371618778    -0.0884600267
H    -6.05855734    0.2331626107    -0.5679948745
H    4.6472554053    3.2213885628    -0.8147812511
C    -1.1830765503    -1.4158338069    -2.4741963972
C    3.3558046104    -2.0980289611    -1.1016938218
H    -0.5567875222    -0.598685719    -2.8259243695
H    3.1055485481    -2.7831945588    -0.2980918752
C    -2.3686245464    -1.9017331655    -3.1011358249
C    4.588250698    -1.4061504477    -1.2567321323
H    -2.8095428207    -1.5258190556    -4.0202171738
H    5.4551107504    -1.4990695658    -0.6098053091
C    -2.8747032712    -2.971485667    -2.3255160354
C    4.508614376    -0.6265397035    -2.4482795826
H    -3.7748400689    -3.545599441    -2.5279732467
H    5.3002442356    -0.0064454165    -2.8631760605
C    -1.9914607042    -3.16829198    -1.2234855975
C    3.2309109285    -0.8573341125    -3.0248862829
H    -2.0956568843    -3.9446431998    -0.471858634
H    2.8468591067    -0.4281193121    -3.944071201
C    -0.9393779528    -2.22749266    -1.3281115905
C    2.5167413409    -1.7527019984    -2.1910138542
H    -0.1140422667    -2.0976436878    -0.6350198131
H    1.5035961609    -2.1048512578    -2.3569066476
Si    1.4815224511    -1.806312065    2.0520506928
Si    -1.4258563436    1.9345345386    1.6093013172
Zr    2.8963985647    0.4377170354    -0.7464440306
Zr    -3.0112520365    -0.8197284995    -0.8483167828
N    2.3358979845    2.220181321    -2.2921339705
B    1.022784483    1.3962301267    -2.4917097807
H    0.9932509806    0.8027405655    -3.5499498822
H    1.0090285123    0.5206295108    -1.5571797592
H    0.0207279222    2.0459557483    -2.2655507461
C    3.1532378326    2.4609661244    -3.4999474174
H    4.1158366489    2.9280927871    -3.2319706644
H    3.3517139686    1.527364452    -4.0325220455
H    2.6218886916    3.142693749    -4.1893741867
N    -3.8627352329    -1.6949300052    1.2259981071
B    -4.858803081    -2.4605352094    0.3089107076
H    -4.6706120385    -2.0069256242    -0.8835343345
H    -4.6220760412    -3.6484106384    0.2284807232
H    -6.0229975648    -2.1754812393    0.5171797779
C    -4.5366007623    -0.7583028971    2.1513957004
H    -5.2006729188    -0.0803794411    1.6050503427
H    -5.1515883211    -1.3270004116    2.8734898571
H    -3.7959847816    -0.1689381739    2.7039189885
C    -2.9693248286    -2.5434694599    2.041608624
H    -2.5245271774    -3.3322806312    1.4284118121
H    -2.1658658289    -1.9365422122    2.4837856718
H    -3.5425531322    -3.0267112909    2.8551158224
C    2.0082545007    3.547252928    -1.7134655489
H    1.4096232335    3.4327009518    -0.8035399915
H    2.9143605563    4.1274085962    -1.4810875137
H    1.4063838872    4.1215366185    -2.4392882555
97
C33H56B2N2Si2Zr2  -> ZrNMe2BH3ZrNMe2BH3 isomer 4 outout @ BP86/TZVP/LanL2DZ
C    1.2423387433    -0.6735851184    0.452836762
C    -1.2548355229    0.1775138089    0.7561520102
C    -0.0076104677    -0.2471239427    0.5887566069
C    1.7825584926    -3.8419371625    0.9831846086
C    -2.2560179643    3.0398799569    1.9011186417
H    0.9317032405    -4.114444976    0.3409819801
H    -1.955202572    3.5423887458    0.970013062
H    1.7885818305    -4.5444584526    1.833015783
H    -2.0412572587    3.7334131647    2.7304229556
H    2.706367482    -4.0209038669    0.4142674938
H    -3.3457389701    2.8970942615    1.8770480424
C    3.3029673606    -1.8043408658    2.6428000332
C    -1.9925561913    0.7275963525    3.8748474922
H    4.190820487    -1.9402720352    2.0078087508
H    -3.0762482907    0.5567768076    3.8909276586
H    3.3617954532    -2.5562662556    3.4467184138
H    -1.769420264    1.4698968085    4.6592593322
H    3.3701437227    -0.8062871398    3.0966834341
H    -1.4989352525    -0.2117848313    4.1628525119
C    0.3335718675    -2.173160315    3.0717909335
C    0.4603485595    1.9847784932    2.7551726205
H    0.3614807062    -1.2783965445    3.7102971293
H    1.1197830945    1.1352370539    2.9809653827
H    0.5362422924    -3.0480401267    3.710069429
H    0.3579435622    2.5853545913    3.6739997589
H    -0.6863198161    -2.2658860971    2.6723445336
H    0.9835800705    2.6079691025    2.0174598905
C    -3.9179632804    1.8248947593    -0.8979181393
C    4.1099506017    -1.9257955573    -1.1206845009
H    -4.2022266559    2.3341127886    0.0164428338
H    4.5035797354    -2.415268857    -0.2341968604
C    -2.6312353997    1.8693409163    -1.5030103391
C    2.8200096898    -2.1332932757    -1.6879623064
H    -1.7629197426    2.3945011951    -1.1217515928
H    2.0362218318    -2.7628941185    -1.28575009
C    -2.6856534859    1.1080907185    -2.6977941081
C    2.7313344329    -1.3696226933    -2.8748627177
H    -1.8725422217    0.97786005    -3.4070891382
H    1.8725094691    -1.3332784017    -3.5404445357
C    -4.0107398527    0.5935437464    -2.8363902118
C    3.9814257345    -0.7096629943    -3.070606833
H    -4.3838582337    -0.0139649934    -3.657338609
H    4.2499002467    -0.068124033    -3.9066199253
C    -4.77434471    1.0595391401    -1.733859196
C    4.8319132156    -1.0660718784    -2.0000429518
H    -5.8200851352    0.8320762174    -1.5456414504
H    5.8639301086    -0.7507769769    -1.8890304539
C    -1.0147592901    -1.877938657    -1.7599838519
C    0.8867778589    1.4218322052    -1.9931318121
H    -0.0602519628    -1.3626648113    -1.7934684383
H    0.0082917597    0.7916543289    -2.0873853148
C    -2.0008433016    -1.9507657657    -2.7799184571
C    1.9379214327    1.5677973372    -2.9374482104
H    -1.944469302    -1.4886648318    -3.7621062898
H    1.9926112447    1.0948227054    -3.9129343984
C    -3.0863461296    -2.7213380152    -2.2905901705
C    2.8981336139    2.4657002085    -2.3937768914
H    -4.0014805617    -2.9621196029    -2.8257963637
H    3.8149025629    2.7874597079    -2.8823261384
C    -2.7444660991    -3.1748808786    -0.9797675071
C    2.4113623048    2.9064789058    -1.1312658977
H    -3.3776342297    -3.793398307    -0.3511193263
H    2.9045577488    3.5906029838    -0.4490973715
C    -1.4749129571    -2.6524240357    -0.6512740139
C    1.179495046    2.2562215599    -0.8802516346
H    -0.9416808795    -2.7849414408    0.2838567921
H    0.5764666231    2.3415934239    0.0165264334
Si    1.6606926368    -2.0646570649    1.7058792633
Si    -1.2873783189    1.4194612259    2.2279847551
Zr    2.9222816664    0.3590335674    -0.916263658
Zr    -3.0012166573    -0.6030606959    -0.8116854414
N    4.9698845905    1.2371225185    0.0862797496
B    4.009264511    1.6138135477    1.2694028874
H    3.7843655212    2.8031795233    1.3364467675
H    2.89266146    1.0250538443    1.0330600559
H    4.3593786374    1.1258177417    2.3243670538
C    5.6850206405    2.3698729506    -0.5394222437
H    6.2276187018    2.0391587078    -1.4415912317
H    4.9908687027    3.1688361606    -0.8153414809
H    6.422123469    2.7915235615    0.1689712198
N    -4.374622504    -0.9714209195    1.1060636326
B    -5.3601558796    -1.6389544224    0.0961127614
H    -4.8690288594    -1.4236320063    -1.0734213384
H    -5.4150791027    -2.8467451248    0.2007020112
H    -6.4396590479    -1.0826974279    0.0427028204
C    -4.9978767845    0.1791441047    1.8032779005
H    -5.5488451252    0.7992039526    1.0896659751
H    -5.7206756554    -0.1909979276    2.5540640761
H    -4.2471678297    0.7938500428    2.3152716258
C    -3.8115097933    -1.8911940803    2.1231528251
H    -3.4453362191    -2.8073504038    1.6478094046
H    -2.9811907134    -1.4141633119    2.6593842823
H    -4.5952551546    -2.1757597532    2.849719295
C    6.0008337227    0.2806858011    0.5590039653
H    5.5325461529    -0.6131538303    0.9855144031
H    6.6824299038    -0.0167775688    -0.2532890283
H    6.6015380732    0.7539700671    1.355258539
97
C33H56B2N2Si2Zr2  -> ZrNMe2BH3ZrNMe2BH3 isomer 5 inout @ BP86/TZVP/LanL2DZ
C    -1.1363754949    0.270326452    -0.636469367
C    1.1430896966    0.9444208618    0.5489368602
C    0.0167538117    0.5769356465    -0.0496059752
C    -1.5802590468    0.2628952687    -3.8402159195
C    1.2334919667    4.1803318171    0.9019848988
H    -0.8461856982    -0.5499766754    -3.9291148461
H    0.7729168072    4.3324550085    -0.0857843547
H    -1.4519601966    0.9330155137    -4.7062583475
H    2.3099573028    4.3698246863    0.8009059435
H    -2.5776679479    -0.1922403557    -3.9102734676
H    0.8252268792    4.9556507816    1.5716277433
C    -2.8360246273    2.5278813863    -2.2601050037
C    -1.1233745486    2.6834450076    1.9438536365
H    -3.8303819051    2.0628115266    -2.2417402469
H    -1.6449756561    2.9533868523    1.0146719467
H    -2.7622223974    3.0968677383    -3.2017884701
H    -1.2818672669    3.49440764    2.6727015014
H    -2.7798196455    3.2594793313    -1.439074589
H    -1.5942492681    1.7716435914    2.3336721692
C    0.1182064584    2.463513072    -2.5586735912
C    1.5162382233    2.447406515    3.3987955313
H    0.1644432703    3.2505794645    -1.7923263617
H    1.1414144472    1.6102850788    4.0071684312
H    -0.0196039922    2.9558160534    -3.5350799437
H    1.2271969216    3.3779530422    3.9141258848
H    1.0854434765    1.9464770942    -2.5678325549
H    2.6139534067    2.4001647585    3.4044359498
C    3.6030381763    2.3696683585    -0.6677783915
C    -1.1321186719    -3.1512999455    1.1837980682
H    2.6850538611    2.8542201158    -0.9818240845
H    -0.704049055    -3.8756806173    0.4978457592
C    4.1762218246    2.4171711091    0.6369432545
C    -0.5658454529    -1.8987472434    1.5062286895
H    3.8004236575    2.9810797294    1.4849793203
H    0.3394417868    -1.4622613968    1.1034212043
C    5.3792996468    1.6551528355    0.6160001811
C    -1.4146927389    -1.2607074272    2.455460945
H    6.067213412    1.5310001011    1.4476044478
H    -1.2337015147    -0.2908861047    2.9112345168
C    5.5288688614    1.1026784819    -0.6778319701
C    -2.4894462848    -2.1403692881    2.7392336825
H    6.3416564068    0.4687569698    -1.0214336216
H    -3.2940496795    -1.9594903399    3.4451623298
C    4.424771327    1.5438392198    -1.4705667332
C    -2.3471430801    -3.2910046455    1.9214666051
H    4.2802429183    1.3129549733    -2.5214604218
H    -3.0132026374    -4.1500921177    1.9096141997
C    4.8898093695    -0.9661461797    2.1936643524
C    -4.0077346485    0.9074553914    0.3614226573
H    5.9612098855    -0.7909116991    2.1489574327
H    -3.4581532356    1.8034445527    0.1038654978
C    4.2187176294    -2.1029537809    1.6750724071
C    -4.1083820991    0.3441607082    1.6598739815
H    4.6791289473    -2.9195412237    1.1260419185
H    -3.6538645672    0.747332643    2.5606010535
C    2.834792967    -1.9639678276    1.9631407114
C    -4.9420731103    -0.8054518732    1.577615235
H    2.0583589392    -2.6872747084    1.7374057697
H    -5.2513569355    -1.4429372006    2.4011827094
C    2.6532218756    -0.7621992225    2.7019258951
C    -5.3475950773    -0.9555956426    0.2300325316
H    1.7091176169    -0.3908999471    3.0828094935
H    -6.0140281847    -1.7265172027    -0.1403638606
C    3.9191019422    -0.1376946916    2.8377057634
C    -4.7621820948    0.0957017595    -0.5300950103
H    4.1230483092    0.7854793282    3.3728882193
H    -4.9029876948    0.2706700418    -1.5928486419
Si    -1.3648246411    1.2961014978    -2.2457777042
Si    0.7505773936    2.4739633492    1.6404245871
Zr    -2.7396458374    -1.3403627337    0.2429193062
Zr    3.417293254    -0.0030094516    0.3398093567
N    2.5765155057    -1.3645007362    -1.4770577232
B    4.0673126426    -1.769614699    -1.6234544004
H    4.6907698947    -1.239031172    -0.625705095
H    4.2689074371    -2.9560922856    -1.4515056043
C    2.0125754801    -0.6735418224    -2.6577957145
H    2.6322416576    0.1818980728    -2.9394263247
H    1.9751934741    -1.3687346953    -3.5170656175
H    0.994573305    -0.3308284438    -2.4361984331
H    4.6032908888    -1.2885029333    -2.6003333376
C    1.6832937694    -2.5115206035    -1.1902491685
H    1.6209581631    -3.1613436824    -2.0826904387
H    2.0820064631    -3.1116445496    -0.3665022885
H    0.6706460627    -2.156707683    -0.9518110196
N    -3.6038901047    -3.240206862    -1.1587638211
B    -2.5447830854    -2.4605236434    -1.9612099504
H    -2.9577968867    -1.2785427313    -1.9546410113
H    -1.4965005567    -2.4546478745    -1.2958601397
H    -2.3180150768    -2.7968085058    -3.1038603397
C    -4.9109507512    -3.2300667758    -1.8444348663
H    -4.8604651098    -3.8623387719    -2.751337915
H    -5.7086662132    -3.6294085903    -1.1957254743
H    -5.1726573855    -2.2142656068    -2.1606384355
C    -3.2634481414    -4.6479190135    -0.8818097783
H    -3.9775049138    -5.093652857    -0.169039265
H    -3.3009271054    -5.2387567332    -1.8170957202
H    -2.2532425166    -4.7346960936    -0.4724713187
97
C33H56B2N2Si2Zr2  -> ZrNMe2BH3ZrNMe2BH3 isomer 6 inin @ BP86/TZVP/LanL2DZ
C    0.085977608    1.3396235953    -0.011303542
C    2.4982680732    0.6021110532    0.8354374462
C    1.2892121857    0.9296654934    0.3859834586
C    0.0562410171    3.7827242983    -2.1726258637
C    1.9620857354    -0.9631348165    3.6362790846
H    0.6785349897    3.1795205417    -2.8477655999
H    0.8775723244    -1.1305853934    3.5883449759
H    0.4298319561    4.8186946877    -2.227209638
H    2.226994742    -0.8764908359    4.7028936161
H    -0.9649675475    3.788188009    -2.5779021902
H    2.4567205347    -1.8660054087    3.2496864156
C    -1.1843931215    4.3100855213    0.5270322637
C    4.129864315    1.0564726124    3.7032280132
H    -2.2182929624    3.9970056221    0.3255028321
H    4.9174956683    0.3046772125    3.5573054515
H    -1.0731366394    5.3396675809    0.1488809334
H    3.8657363868    1.037786944    4.7735643911
H    -1.0467046206    4.3540795718    1.6181111942
H    4.557173791    2.0473377838    3.5002027937
C    1.7914885168    4.0058381938    0.3001744674
C    1.3013142849    2.0052766652    3.426730225
H    1.8740564473    3.9364555956    1.3936252841
H    1.7549773997    3.0069305936    3.3845674666
H    1.8213626087    5.0717729063    0.0223628535
H    1.0500043084    1.7996775273    4.4796054315
H    2.6698840911    3.5075704575    -0.1289098811
H    0.3711180237    2.0294802712    2.8448224997
C    5.294273283    2.5567747    -0.5416045419
C    -2.0606004179    0.2014734684    2.4560061345
H    4.6749604596    3.2961718383    -1.0379351003
H    -1.1767600595    -0.1402579227    2.9867429995
C    5.2246576833    2.2229180758    0.8345770083
C    -2.292850335    1.5347953761    2.0206815786
H    4.5245593699    2.6470994323    1.5431289054
H    -1.6227843624    2.3732168925    2.1621882648
C    6.220087968    1.2455524557    1.1005398567
C    -3.551931688    1.57416536    1.37143248
H    6.4469136406    0.8095265665    2.0686426382
H    -4.0218234126    2.4568914319    0.945237262
C    6.914256236    0.9851252597    -0.1197228467
C    -4.1057374091    0.2600845231    1.4057104651
H    7.7571385516    0.3120567777    -0.252687784
H    -5.0709738826    -0.0459712986    1.009976928
C    6.3504712984    1.810023479    -1.1279624793
C    -3.1901861862    -0.5792103539    2.09978772
H    6.6552705665    1.8351294685    -2.1704954348
H    -3.3252504061    -1.6424631713    2.279196497
C    4.7831486713    -1.8185354785    1.3685129064
C    -2.7431659716    1.8306515372    -1.8931711387
H    4.7690980174    -1.5633093717    2.4241626285
H    -2.6720366579    2.8841438566    -1.6409275804
C    5.9449855021    -1.9299522974    0.5492363818
C    -3.8959471945    1.0091991833    -1.7190915462
H    6.9687795151    -1.7553644643    0.8687914298
H    -4.848895576    1.3248698197    -1.3026631622
C    5.535081964    -2.3316271884    -0.7442535774
C    -3.5917098545    -0.2841899341    -2.2030722432
H    6.1793315704    -2.5097514362    -1.6004368532
H    -4.2564800546    -1.1431685306    -2.2127986316
C    4.1122539171    -2.473350125    -0.7291792636
C    -2.2476896897    -0.2672603406    -2.6854303629
H    3.5050898486    -2.8028178321    -1.5675526513
H    -1.737058818    -1.1085692614    -3.1445574337
C    3.6572565966    -2.1886334418    0.5820776368
C    -1.7357607535    1.0420808965    -2.5205987515
H    2.6287934093    -2.2229164099    0.9212108012
H    -0.7450893325    1.3808043254    -2.7990823754
Si    0.1600014371    3.2385814137    -0.3276882205
Si    2.4957864271    0.668219733    2.7678647871
Zr    -2.0731656279    0.1161725056    -0.1294719249
Zr    4.5627155065    0.0368131301    -0.400432406
N    -0.8434855948    -1.9372964282    0.0117803417
B    -2.2128122843    -2.5995958576    -0.3003676697
H    -2.5921581765    -3.3661039873    0.5640644056
H    -3.0847425928    -1.6531553851    -0.2352339201
H    -2.2904518035    -3.019625882    -1.436491607
C    -0.2716512639    -2.3394068007    1.3143341488
H    0.5671258136    -1.6814498284    1.5753721089
H    -1.0281482502    -2.3012088636    2.1040599502
H    0.0940346835    -3.3819917297    1.2535992198
N    3.4359136919    0.504781668    -2.5019974972
B    4.6873581551    -0.172472631    -3.1229877509
H    5.5182076215    -0.3443458059    -2.154257905
H    4.4662702954    -1.291892448    -3.5377069986
H    5.312260723    0.5454554393    -3.8793798047
C    3.2585723379    1.9159687064    -2.9111272834
H    4.2213677151    2.4335345976    -2.9363224295
H    2.8336367585    1.9546935872    -3.9319345974
H    2.575384846    2.436437825    -2.2261121286
C    2.170290326    -0.2013355642    -2.7841855797
H    2.2853212762    -1.2681216583    -2.5727486202
H    1.3564001516    0.2100578026    -2.1698697486
H    1.9118709425    -0.0940016085    -3.855264166
C    0.203824539    -2.1614160212    -1.0023386922
H    -0.1521507883    -1.8747869354    -1.9961020793
H    1.0874274238    -1.56124077    -0.7514685721
H    0.4825600983    -3.2323931517    -1.0306587671
101
C33H60B2N2Si2Zr2  -> ZrHZrH_2DMAB_b3lyp_freq_iso1 @ B3LYP/GD3BJ/def2tzvp
C     -0.44484  -0.59905   0.00
C     -0.93883   1.95916  -0.06976 
C     -0.68967   0.68403   0.03746 
C     -2.55455  -2.7826   -0.09272 
C      1.25488   4.06862  -0.08404 
H     -3.27159  -2.05566  -0.47303 
H      1.94118   3.29294  -0.42296 
H     -3.09512  -3.54493   0.47365 
H      1.81283   4.78544   0.52357 
H     -2.09452  -3.2691   -0.95498 
H      0.90157   4.59581  -0.97247 
C      0.00906  -3.24189   1.47362 
C     -1.44517   4.72539   1.13748 
H      0.56245  -3.61497   0.60989 
H     -1.83569   5.08964   0.18507 
H     -0.49239  -4.09361   1.93967 
H     -0.97861   5.57087   1.64891 
H      0.73533  -2.85622   2.19108 
H     -2.29029   4.39801   1.74544 
C     -2.04261  -1.24829   2.53648 
C      0.37303   2.74511   2.57523 
H     -1.28143  -0.79652   3.17667 
H     -0.49211   2.45059   3.17405 
H     -2.5424   -2.03153   3.11155 
H      0.90959   3.52347   3.12289 
H     -2.7786   -0.47571   2.31199 
H      1.02539   1.87418   2.50019 
C     -4.37492   0.69912   0.16947 
C      2.8422    0.63217   0.46632 
H     -4.21222  -0.29079   0.55914 
H      2.53566   1.57871   0.87516 
C     -3.90041   1.9004    0.72935 
C      2.47513  -0.6364    0.95378 
H     -3.29669   1.98956   1.61559 
H      1.83703  -0.82894   1.79765 
C     -4.31279   2.96431  -0.10691 
C      3.06057  -1.61123   0.11249 
H     -4.11018   4.01018   0.05303 
H      2.9742   -2.67931   0.22839 
C     -5.08511   2.41218  -1.16048 
C      3.82506  -0.93035  -0.87223 
H     -5.56026   2.95913  -1.9569 
H      4.40635  -1.38381  -1.65737 
C     -5.11294   1.01744  -0.99879 
C      3.68498   0.45264  -0.65843 
H     -5.60256   0.32686  -1.66298 
H      4.13968   1.22536  -1.25582 
C     -2.92165   3.60555  -3.10935 
C      1.85335  -2.47972  -2.81296 
H     -3.61145   4.39497  -2.86028 
H      2.6422   -3.1524   -2.52043 
C     -3.22378   2.43811  -3.84896 
C      1.99628  -1.346    -3.64119 
H     -4.18098   2.15074  -4.25135 
H      2.91578  -0.98245  -4.07214 
C     -2.0349    1.68188  -3.96506 
C      0.71675  -0.75401  -3.78402 
H     -1.94864   0.74572  -4.48799 
H      0.48926   0.11688  -4.37207 
C     -1.00886   2.36968  -3.28156 
C     -0.20457  -1.50748  -3.03043 
H     -0.00176   2.02682  -3.11774 
H     -1.24434  -1.27186  -2.88524 
C     -1.55648   3.56086  -2.75363 
C      0.49893  -2.57402  -2.42367 
H     -1.02552   4.29829  -2.17675 
H      0.0764   -3.3302   -1.78349 
Si    -1.25292  -1.93786   0.9762 
Si    -0.1905    3.34778   0.88487 
Zr     1.39178  -0.4596   -1.34415 
Zr    -2.6847    1.6614   -1.50676 
H      1.58065   1.20516  -2.14395 
H     -2.8578   -0.0801   -2.14158 
N      2.95765   2.47231  -4.04469 
H      2.46172   1.92298  -3.32775 
B      4.50644   1.98389  -4.00436 
H      5.06643   2.5541   -4.91404 
H      4.93926   2.30851  -2.92036 
H      4.48348   0.77881  -4.15065 
C      2.32371   2.18819  -5.34784 
H      1.26665   2.45869  -5.33238 
H      2.83878   2.76197  -6.11577 
H      2.43706   1.13115  -5.57201 
C      2.80452   3.89544  -3.68118 
H      3.37822   4.49695  -4.38395 
H      1.75406   4.18954  -3.71188 
H      3.20062   4.04645  -2.68114 
H     -3.85044  -1.04124  -3.06839 
N     -4.40001  -1.64504  -3.69774 
B     -5.20388  -0.64607  -4.69637 
H     -4.36037  -0.03826  -5.31752 
H     -5.88433  -1.35355  -5.40575 
H     -5.87048   0.08062  -3.98896 
C     -5.31182  -2.45659  -2.86721 
H     -5.92193  -3.07239  -3.52518 
H     -4.74957  -3.08904  -2.17931 
H     -5.96742  -1.79487  -2.30806 
C     -3.44873  -2.50732  -4.42742 
H     -2.75583  -1.87978  -4.98049 
H     -2.89719  -3.14764  -3.73761 
H     -4.00743  -3.11911  -5.13337 
97
C33H56B2N2Si2Zr2  -> ZrDiDMABZrH isomer 1 @ BP86/TZVP/LanL2DZ
B    -0.1154260492    0.8017002191    -0.1494043638
N    -0.2236829238    0.6185453837    1.4411971404
Zr    1.8315620226    0.9206634471    2.6169837166
C    1.6618812491    0.2070446586    4.8199123357
C    -1.2486246373    1.4899263213    2.087234931
C    -0.5523199267    -0.7640285915    5.905910021
C    0.5304799858    -0.2750762853    5.3267059113
C    -1.3493957577    0.9455815841    8.4476110075
C    3.7764735877    -1.5368723616    6.3507892428
H    -1.0348691666    0.1458899611    9.1335687257
H    2.9792057202    -2.2939584952    6.3220194567
H    -2.1948338836    1.4741890381    8.9176735755
H    4.3085342385    -1.6137878821    7.3130219489
H    -0.5149240556    1.6574482086    8.3652738611
H    4.4948915149    -1.7960825414    5.5580407234
C    -2.2912695276    1.8700482922    5.7046064077
C    4.5696275492    1.3546372125    5.7906925183
H    -1.3843961984    2.453778405    5.4848740185
H    5.0769895314    1.1610875509    4.8350961159
H    -2.9750794893    2.5179931529    6.2761089873
H    5.3019390051    1.1579284305    6.5911789206
H    -2.7848263944    1.6192775503    4.7547644045
H    4.3218136897    2.4249201747    5.8384508115
C    -3.4947211271    -0.6733561025    6.9254256793
C    2.3870232856    0.8349251291    7.8029874519
H    -3.3600290234    -1.5771342242    7.5389501098
H    2.1514390026    1.9099189235    7.7598226725
H    -3.8970855259    -0.9850849071    5.9497147469
H    3.1346866516    0.6901658374    8.5991686598
H    -4.2587487898    -0.0496693965    7.4160907218
H    1.465826087    0.3106405511    8.0892117777
C    2.722706489    3.1661322288    1.7918273676
C    0.6963514263    -2.7126660952    8.3598060838
H    3.3013897117    3.1657109042    0.871882391
H    1.3051919576    -1.8310538561    8.539080127
C    1.3279127634    3.3819889474    1.8903539243
C    -0.7038510704    -2.8158738865    8.5766847499
H    0.6604799626    3.5332248547    1.0473183648
H    -1.3543868316    -2.0295837248    8.9488889203
C    0.9681729989    3.3193897256    3.2665148105
C    -1.1077655394    -4.1330930397    8.2239438615
H    -0.0277585985    3.4584300112    3.6771054023
H    -2.1166889319    -4.5320183295    8.2983507339
C    2.1441794808    3.0906763882    4.0213805808
C    0.0523072068    -4.84988309    7.8101848911
H    2.1955101554    3.0064657925    5.1014463273
H    0.085309259    -5.8888459625    7.4916882506
C    3.2312045091    2.9726960216    3.1138273252
C    1.1688079289    -3.9732932385    7.8961488978
H    4.2716420138    2.8276350943    3.3876583543
H    2.1994221148    -4.2289144216    7.6696205593
C    2.5011974776    -1.0517468152    1.0457285959
C    -2.5771607944    -3.8618057926    5.1460598644
H    1.75365043    -1.5328870582    0.4257318222
H    -3.4753181169    -3.6783518353    5.7311694336
C    2.9107567494    -1.437136008    2.3475117665
C    -1.7719513857    -5.0400783149    5.1894082143
H    2.5175111738    -2.2601685318    2.9398720851
H    -1.9308249552    -5.8941970153    5.8424975012
C    3.9454705345    -0.5497139818    2.7531156214
C    -0.730668575    -4.898771377    4.2410144413
H    4.484541719    -0.5916165038    3.6936080257
H    0.0602374753    -5.6162763089    4.0389959232
C    4.1609790977    0.3886065165    1.7081168685
C    -0.9066556324    -3.6454841479    3.583140048
H    4.911107241    1.1743487375    1.7022503256
H    -0.2717473911    -3.2620813883    2.7907031836
C    3.2517472142    0.0905591845    0.6546330876
C    -2.0554915563    -3.015135867    4.1231201745
H    3.15204309    0.6164874446    -0.2916047471
H    -2.4664446333    -2.0574604175    3.8199714506
Si    -1.8757655085    0.3132610978    6.7235099985
Si    3.0636857881    0.2200097627    6.1311167316
Zr    -0.3564410012    -3.0705017953    6.0304879317
H    0.4013027881    1.8926333057    -0.3627951345
H    0.5731323468    -0.108116053    -0.5598192736
H    -1.1599320764    1.4528973846    3.1846754538
H    -1.1428933859    2.5256230124    1.7501434508
H    -2.2530880091    1.1250409077    1.8164852032
H    1.3091146219    -3.5034064622    5.3481224397
N    -1.4759621525    0.7577997283    -1.0277028292
C    -2.2051826921    2.05942521    -1.0361464457
H    -2.6101274432    2.271823536    -0.040984106
H    -1.5297363847    2.8750970314    -1.3418955281
H    -3.0511461301    1.9926500571    -1.7363885693
B    -2.5337844151    -0.4323822558    -0.6648174176
H    -3.0441399115    -0.1734214731    0.4239736623
H    -3.3912438166    -0.4229006967    -1.5407859672
H    -1.9166124866    -1.4883686643    -0.6466306203
C    -0.5489642483    -0.7687735489    1.8844517964
H    -1.6283869534    -0.9532430452    1.7781849787
H    -0.0343900081    -1.4976124332    1.2554651953
H    -0.2768079317    -0.9121348676    2.9491053773
C    -1.0146763688    0.5255552734    -2.4312766006
H    -1.8821097208    0.577970594    -3.1052519233
H    -0.2666743075    1.2824721982    -2.7202496011
H    -0.570653876    -0.4737869923    -2.4979912801
97
C33H56B2N2Si2Zr2  -> ZrDiDMABZrH isomer 2 @ BP86/TZVP/LanL2DZ
B    -0.4433635345    0.3515843638    0.2002645728
N    -0.311896128    -0.0083183041    1.7684213642
Zr    1.7439705    0.6960908735    2.7616836111
C    1.7617839279    0.0827569623    5.0014004894
C    -1.4236534414    0.6178287892    2.5553537468
C    -0.5587524858    -0.35656    6.1997464616
C    0.5891816987    -0.1299997981    5.588170919
C    -0.4815059999    2.5876581029    7.354546041
C    4.1950144992    -1.6262699735    6.1492457563
H    0.374965994    2.3841804049    8.0134209519
H    3.6857328613    -2.3851984926    5.5384623182
H    -1.097984023    3.3644846746    7.8347389118
H    4.2849227375    -2.0223147437    7.1729992849
H    -0.0945401094    3.0057727379    6.4137413362
H    5.2214595485    -1.5181594461    5.7640185472
C    -3.0553827842    1.5745987946    6.0559872209
C    4.5742977754    1.4006034589    5.7702750177
H    -2.7606062541    2.0408505339    5.1038191035
H    4.9771033252    1.3310808046    4.7497965406
H    -3.617128293    2.3289242662    6.6307727551
H    5.4194952066    1.2726720751    6.4663286833
H    -3.7467355517    0.7538794733    5.81999158
H    4.1865875197    2.4199314015    5.9153238424
C    -2.1209461894    0.4229790841    8.7737194425
C    2.7561412591    0.4091642364    7.9755249335
H    -1.266349098    0.2511317397    9.4460400808
H    2.4054686455    1.4447948402    8.0959208289
H    -2.6970480093    -0.51301605    8.7196754841
H    3.6229892342    0.2675251026    8.6404645904
H    -2.7631052617    1.185428891    9.2428705235
H    1.9523762632    -0.258432337    8.3142159096
C    2.1808727934    3.0192525515    1.7698727571
C    1.1155166558    -3.1239025634    7.5130391028
H    2.6560447472    3.085088908    0.7949372608
H    2.0355949001    -2.6502961042    7.185732486
C    0.7863615754    2.993325992    2.0121328662
C    0.197586405    -2.601658079    8.4573435288
H    0.0161100282    2.9841036346    1.2459260539
H    0.2860159946    -1.6567633829    8.985901797
C    0.5856588963    2.9192155159    3.4203098321
C    -0.8857508533    -3.5196688871    8.5708115064
H    -0.3728678223    2.8889217466    3.9300681337
H    -1.7386011903    -3.4190167018    9.237775263
C    1.8551515345    2.936124078    4.0508006155
C    -0.60209347    -4.635376883    7.7250570695
H    2.0340477191    2.9012838336    5.1197117497
H    -1.2215865787    -5.5210166883    7.6096130039
C    2.8470593738    2.9689619378    3.0342142621
C    0.6276987484    -4.3862672304    7.0626406769
H    3.9191521023    3.0211131385    3.1996043033
H    1.1223751277    -5.0462436169    6.3560949079
C    2.6025524422    -1.0578975837    1.039946889
C    -3.5389613469    -2.1032404774    6.1222567575
H    1.8934087734    -1.488972799    0.3422722813
H    -3.9276168552    -1.2920884412    6.7323759269
C    2.9710060493    -1.5642514641    2.3126193233
C    -3.433530419    -3.4648688042    6.518316671
H    2.5942644995    -2.4691701173    2.7832646469
H    -3.7325414158    -3.8749055377    7.4797791108
C    3.9443692981    -0.6858236617    2.8619362341
C    -2.8958933991    -4.1985322833    5.4247751003
H    4.4559728962    -0.8220119488    3.8073910841
H    -2.6998430193    -5.2679532358    5.4028803578
C    4.1488249685    0.3779513592    1.9450607292
C    -2.6805711654    -3.2933665232    4.3476974531
H    4.8580159527    1.1926895724    2.0604484747
H    -2.3148649466    -3.5564604058    3.3603699748
C    3.3073918132    0.1530005178    0.816268861
C    -3.0668575639    -1.9960788963    4.7833894716
H    3.2335730079    0.7675485015    -0.076668968
H    -3.0418065295    -1.0913913194    4.1837354254
Si    -1.5292767144    1.0222633253    7.0608358323
Si    3.2664340663    0.06298157    6.1732996478
Zr    -1.039528104    -2.6266576016    6.2045385272
H    -0.735076203    1.5295481025    0.1479177792
H    0.6262753679    0.1366349497    -0.3504955512
H    -1.2414109131    0.5124428305    3.6378250702
H    -1.5231476533    1.6725744278    2.2848935454
H    -2.3713053275    0.1235951015    2.2926952962
H    -0.0979126624    -3.3307897101    4.7738461519
N    -1.5624626718    -0.4149950047    -0.6896286211
C    -1.6693163515    0.4065944455    -1.9355516089
H    -2.0928290329    1.3841618457    -1.6803506927
H    -0.675346216    0.5425464716    -2.3932808618
H    -2.3424849865    -0.1027628572    -2.6401688757
B    -3.0690450431    -0.5318920574    -0.0670808194
H    -3.421674679    0.5867874114    0.2781393713
H    -3.7835964304    -0.9780357883    -0.9580915413
H    -3.0352772761    -1.3205182015    0.8749882098
C    -0.360759634    -1.4660570657    2.0988726516
H    -1.3919446209    -1.8289847302    1.9604131657
H    0.2990020099    -2.0421292836    1.4450464167
H    -0.0718415546    -1.6572006108    3.1485464354
C    -1.1240691657    -1.7744930214    -1.1205457018
H    -1.8650171122    -2.1859413674    -1.8220793874
H    -0.1369380968    -1.7230783827    -1.6089312623
H    -1.0740775254    -2.4450764064    -0.2558939971
97
C33H56B2N2Si2Zr2  -> ZrDiDMABZrH isomer 2 @ B3LYP-GD3BJ def2tzvp
 B        3.5158    2.23285   0.18613 
 N        2.09358   1.49379   0.17464 
 Zr       2.32817  -0.82249  -0.08966 
 C        0.21328  -1.67574  -0.10812 
 C        1.34912   1.77583   1.43277 
 C       -1.69519  -0.23282   0.94651 
 C       -0.734    -0.94472   0.42902 
 C       -1.36397  -1.82199   3.57747 
 C       -0.75081  -3.50567  -2.44062 
 H       -1.81129  -2.73576   3.18514 
 H       -0.81877  -2.52082  -2.90367 
 H       -1.54202  -1.79756   4.65536 
 H       -1.71084  -4.00867  -2.57674 
 H       -0.28724  -1.88396   3.41986 
 H       -0.01373  -4.0865   -2.99903 
 C       -1.45149   1.21192   3.67276 
 C        1.007    -4.70964  -0.27079 
 H       -0.36061   1.23305   3.69047 
 H        1.95813  -4.50029  -0.75922 
 H       -1.79544   1.1875    4.71008 
 H        0.64513  -5.6664   -0.65699 
 H       -1.78639   2.15223   3.23541 
 H        1.19861  -4.84437   0.79457 
 C       -3.96819  -0.37899   2.99009 
 C       -1.80628  -3.94739   0.41289 
 H       -4.36721  -1.33011   2.6322 
 H       -1.52249  -4.11311   1.45324 
 H       -4.49078   0.41855   2.4595 
 H       -2.2068   -4.88579   0.02203 
 H       -4.22118  -0.29519   4.04978 
 H       -2.60308  -3.2063    0.40371 
 C        4.27116  -1.51908   1.37781 
 C       -3.57497  -1.41411  -1.70409 
 H        5.26121  -1.43641   0.96262 
 H       -2.82765  -2.17181  -1.84728 
 C        3.60477  -0.52981   2.1231 
 C       -4.33949  -1.21438  -0.54062 
 H        3.98559   0.45296   2.33661 
 H       -4.285    -1.79531   0.36267 
 C        2.33563  -1.03618   2.48522 
 C       -5.16664  -0.08744  -0.74897 
 H        1.5785   -0.51499   3.0439 
 H       -5.88109   0.30953  -0.04694 
 C        2.22621  -2.34634   1.98417 
 C       -4.93258   0.38405  -2.06628 
 H        1.37539  -2.99193   2.0959 
 H       -5.41897   1.22457  -2.5326 
 C        3.41263  -2.64585   1.28404 
 C       -3.94334  -0.42984  -2.65206 
 H        3.63684  -3.58137   0.80248 
 H       -3.53674  -0.32448  -3.64313 
 C        3.25276  -0.03806  -2.36648 
 C       -3.29689   2.76152   0.87296 
 H        3.39376   1.01565  -2.51515 
 H       -3.5754    2.53425   1.88795 
 C        2.10434  -0.79102  -2.67545 
 C       -4.18574   2.92958  -0.21086 
 H        1.18325  -0.41738  -3.09175 
 H       -5.25892   2.8478   -0.16748 
 C        2.36258  -2.13216  -2.31736 
 C       -3.42035   3.22531  -1.35908 
 H        1.69297  -2.9572   -2.45818 
 H       -3.80264   3.39803  -2.35197 
 C        3.65889  -2.20181  -1.77215 
 C       -2.05798   3.26057  -0.98048 
 H        4.15202  -3.09322  -1.42475 
 H       -1.23136   3.48539  -1.63034 
 C        4.20826  -0.89857  -1.78761 
 C       -1.98204   2.97245   0.3977 
 H        5.186    -0.6068   -1.44425 
 H       -1.08413   2.92966   0.98624 
 Si      -2.09962  -0.29926   2.75407 
 Si      -0.31532  -3.40017  -0.5937 
 Zr      -2.83024   0.83938  -0.71968 
 H        3.93646   2.13179   1.30607 
 H        4.25431   1.68451  -0.60074 
 H        0.45984   1.15133   1.49569 
 H        1.98982   1.6058    2.28885 
 H        1.05724   2.82369   1.45133 
 H       -1.66829   0.8915   -2.15864 
 N        3.57082   3.79762  -0.16268 
 C        4.92999   4.22154   0.26203 
 H        5.00556   4.13687   1.34171 
 H        5.68931   3.59079  -0.20662 
 H        5.08427   5.26102  -0.0248 
 B        2.51121   4.75911   0.6146 
 H        2.59342   4.51588   1.79884 
 H        2.83521   5.90331   0.36413 
 H        1.39879   4.53557   0.17828 
 C        1.17224   1.87061  -0.9287 
 H        0.7962    2.87637  -0.75361 
 H        1.67641   1.85576  -1.88515 
 H        0.31984   1.1913   -0.98248 
 C        3.47907   4.07006  -1.61505 
 H        3.67513   5.12693  -1.79555 
 H        4.20726   3.46652  -2.16246 
 H        2.47961   3.85299  -1.97635
73
C29H40Si2Zr2  -> ZrCCSiMe3ZrCH2SiMe3 sing  @ BP86/TZVP/LanL2DZ 
C    0.1476426349    -2.3702646931    -2.4566487753
C    1.3939791101    -1.7096219938    -2.5911337664
C    2.403575578    -2.5217351637    -1.9908650124
C    1.7655082347    -3.6941037841    -1.4934446668
C    0.3699078209    -3.5937173792    -1.7644311787
C    0.9929644073    -3.7362022893    1.5938111624
C    2.2803543881    -3.1274792848    1.6914853955
C    2.1102207402    -1.8385768406    2.2600603261
C    0.7189977728    -1.6426374146    2.5033104917
C    0.028332543    -2.8269127919    2.1074307856
C    3.1784932299    3.5234380353    -0.7018903114
C    3.6212508439    2.1061771361    2.0122632299
C    4.8652065309    0.9768633122    -0.5330987754
C    1.7929784983    0.6796120976    -0.2021321585
Si    3.2904237406    1.8222884898    0.1532706823
Zr    0.9181221462    -1.7904045713    -0.0392331559
C    0.1139444691    1.8047267676    2.3672621195
C    -1.2248582977    1.3538847148    2.4258638544
C    -2.0450718625    2.3071544065    1.7570710555
C    -1.2041345894    3.3665926772    1.3148507244
C    0.1327198543    3.052239882    1.6737746153
C    -0.4602789819    3.2979088676    -1.7867794285
C    -1.8292447611    2.9013335354    -1.7175733034
C    -1.9435654985    1.6105824047    -2.2942888452
C    -0.6450649445    1.1930369987    -2.6963753522
C    0.2674646271    2.2460788868    -2.395743676
C    -4.465270169    -0.8187886368    2.0358239425
C    -4.432290082    -2.4692012211    -0.5905641542
C    -5.1268250307    0.5467718503    -0.6536274555
C    -2.2098423006    -0.3968928762    -0.0153381892
Si    -4.0329962123    -0.7724849384    0.1784871096
Zr    -0.5744791165    1.3192454992    -0.1105739784
C    -1.0864484208    -1.0347763601    -0.0488793966
H    -5.4956086857    -2.7266156695    -0.4604663675
H    -4.2124271426    -2.4745989252    -1.6690832566
H    -3.8279343861    -3.2602454061    -0.1215840889
H    -5.5299899055    -1.0656510255    2.175371108
H    -3.8708938053    -1.5803904516    2.5628746331
H    -4.2803820468    0.1501248485    2.5230110885
H    -4.864154703    1.5620541944    -0.3199362869
H    -5.0408631453    0.5199473673    -1.7506573184
H    -6.1857102636    0.3739348735    -0.4037104896
H    -1.5755085813    0.4229672898    2.8618757643
H    -3.1252829153    2.2576855109    1.6482907043
H    -1.5309471777    4.2694372655    0.8065751983
H    1.0050088246    3.6722796565    1.489826752
H    0.9826516573    1.3012022215    2.7788060084
H    1.3317283621    2.2567685118    -2.6100407303
H    -0.0478228136    4.2438551583    -1.4448129754
H    -2.649789201    3.4932624847    -1.3199504275
H    -2.8603836417    1.0417201887    -2.4049849968
H    -0.4111681039    0.2659978008    -3.2084747114
H    3.708025107    1.156028148    2.562505583
H    4.5821616971    2.6333205466    2.1278645239
H    2.8515968845    2.7122111874    2.5097552563
H    2.2651108194    4.0730732911    -0.4353868297
H    4.0422148682    4.1389969439    -0.4028536564
H    3.2085201387    3.4307872767    -1.7982806641
H    4.7901307548    0.8113513061    -1.6196600956
H    5.7602758763    1.5933764911    -0.3509429962
H    5.0341330942    -0.0031416576    -0.05875055
H    3.4693328106    -2.3073795346    -1.963994334
H    1.5629441075    -0.7600295011    -3.0910939617
H    -0.8170447459    -2.0057808478    -2.7962580246
H    -0.3918681652    -4.3267817755    -1.5103032729
H    2.2617663676    -4.529054524    -1.0055621697
H    3.2263263927    -3.5740830368    1.3931272284
H    0.7873804568    -4.735326187    1.2169146504
H    -1.0394037617    -3.0030080076    2.1910222522
H    0.271030253    -0.7802613046    2.9818359703
H    2.9074503713    -1.1368749008    2.4939124862
H    2.2763466088    -0.1993132682    0.3545610193
H    1.9793098357    0.4467641376    -1.2674769373
73
C29H40Si2Zr2  -> ZrCCSiMe3ZrCH2SiMe3 sing  @ B3LYP-GD3BJ def2tzvp
C    0.1844371749    -2.3617169125    -2.4565687951
C    1.4195683118    -1.7008034243    -2.5784399376
C    2.4178507785    -2.499910133    -1.9662811289
C    1.7871717948    -3.6700803034    -1.4839569621
C    0.4051160358    -3.5773612327    -1.7690494899
C    0.9900000062    -3.694222231    1.6039372995
C    2.2707355092    -3.09222423    1.676572299
C    2.1129593073    -1.8042490178    2.2259848055
C    0.7366610624    -1.6055363636    2.4902136106
C    0.0422714689    -2.7798181433    2.1121351074
C    3.0597682813    3.4788803711    -0.6715036858
C    3.5056229287    2.0674097694    2.0089017761
C    4.7833642026    0.9913098736    -0.4984080084
C    1.7799159264    0.6482859975    -0.2178555334
Si    3.210566751    1.8008152771    0.1670591781
Zr    0.915423914    -1.7826924952    -0.0449794561
C    0.1058774815    1.771578959    2.3352825122
C    -1.214196834    1.2990336109    2.3920165227
C    -2.0446611804    2.2295594932    1.7256690485
C    -1.2297786702    3.295012733    1.2856016577
C    0.1028301737    3.0078419034    1.641795436
C    -0.4837472776    3.2208235462    -1.7924160648
C    -1.834333852    2.7935060059    -1.7372351011
C    -1.9103284644    1.5123219755    -2.3155812322
C    -0.6106684647    1.1348338485    -2.713618904
C    0.2681977843    2.1976888062    -2.3968461767
C    -4.3330271755    -0.7935258419    2.0381401577
C    -4.4556018949    -2.341051927    -0.6087497784
C    -4.9963426077    0.6746396929    -0.5623977992
C    -2.1746518867    -0.4178761887    -0.0312046749
Si    -3.9726212753    -0.7102239039    0.1925695724
Zr    -0.5612348808    1.2586279179    -0.1278525426
C    -1.071755779    -1.0594325198    -0.0680470921
H    -5.5183160376    -2.5588770667    -0.4761124642
H    -4.2468275164    -2.323418364    -1.6807310667
H    -3.8824262457    -3.1626540101    -0.1738880462
H    -5.3882366316    -1.0148921874    2.2171544659
H    -3.7407297948    -1.5790130068    2.5122892613
H    -4.1008101086    0.1473270901    2.5392640051
H    -4.6684666177    1.6534596653    -0.2078092351
H    -4.9313066831    0.6788263494    -1.6520728082
H    -6.0502656417    0.5581694616    -0.2984314264
H    -1.5445617227    0.3677655503    2.8173934461
H    -3.1116391538    2.1543614592    1.6055137414
H    -1.5678621816    4.1749667333    0.7656670863
H    0.9560780647    3.6350679784    1.4542164661
H    0.9752786015    1.2846308618    2.7369018505
H    1.3247073415    2.2288278836    -2.593804419
H    -0.0970930364    4.1591509167    -1.4314574904
H    -2.6631167063    3.3498678591    -1.3323893687
H    -2.800455122    0.9211846061    -2.4276367082
H    -0.3487583911    0.2161290512    -3.2039052147
H    3.5538927034    1.1203951864    2.551089501
H    4.4700981403    2.5637166389    2.1446966973
H    2.749214574    2.6856829089    2.4897443038
H    2.1277335702    3.987898747    -0.4294897893
H    3.8861308397    4.1209062316    -0.3560257421
H    3.1165244523    3.3884626362    -1.7579363467
H    4.7144452118    0.8240378151    -1.5763254542
H    5.6666563434    1.6079236794    -0.3135424786
H    4.954266733    0.019851554    -0.02643036
H    3.4700992179    -2.2715234741    -1.9128922439
H    1.5869160714    -0.751501713    -3.0562478924
H    -0.7716542896    -1.9984466525    -2.790127006
H    -0.3503710061    -4.3032241786    -1.5165524844
H    2.2756997491    -4.488779243    -0.9828200643
H    3.2013738749    -3.5366539515    1.3631337916
H    0.7764180197    -4.6822655603    1.2303493598
H    -1.0174299372    -2.9437436894    2.1989890234
H    0.2977441337    -0.7336778952    2.9325291639
H    2.9055177331    -1.1024139517    2.425861168
H    2.2808368973    -0.2298266491    0.2927372465
H    1.9632849009    0.4636018167    -1.2797800882
73
C29H40Si2Zr2  -> ZrCCSiMe3ZrCH2SiMe3 trip  @ BP86/TZVP/LanL2DZ 
C    -0.433590979    2.100986869    -0.0071447333
C    -1.7247255608    1.4991744555    0.0092329989
C    -2.6451480539    2.4312547858    0.5590055354
C    -1.9210277448    3.6224725853    0.8703344578
C    -0.5483557333    3.4200595986    0.5284824062
C    -0.7443811183    3.4945415788    4.3467650308
C    -2.1482327824    3.3799718153    4.0949286182
C    -2.5627300409    2.0568113056    4.4401549236
C    -1.4142368516    1.3641233645    4.9199051433
C    -0.2994713719    2.2449457494    4.8665202708
C    -3.5171862732    -4.4963534222    1.7343901434
C    -4.0850116633    -3.1149269289    4.4177922351
C    -5.2009212719    -1.9403595608    1.8072857095
C    -2.1613688352    -1.6403664955    2.409919269
Si    -3.6671034505    -2.7845193587    2.5798285244
Zr    -1.010986509    1.8725589743    2.4419779697
C    -0.5240200849    -2.6209417927    4.8259072049
C    0.7508840627    -2.0126807262    4.8926202654
C    1.6907544987    -2.8812357236    4.261425191
C    0.9881067132    -4.0355010765    3.8222179042
C    -0.3845921868    -3.8694687872    4.1516096915
C    0.0258189959    -3.993305817    0.659752216
C    1.3928603887    -3.5763638719    0.694792982
C    1.4650633849    -2.2702934972    0.1466787503
C    0.1468737242    -1.865577496    -0.2046220605
C    -0.7359582366    -2.9410198854    0.088867985
C    4.0950372834    0.2424267874    4.4323168401
C    4.1075734516    1.5858555385    1.6334683379
C    4.6577654676    -1.4512969128    1.9041868928
C    1.8000773672    -0.2394496879    2.4462802532
Si    3.6526475794    0.0090710662    2.5950029325
Zr    0.1593110833    -2.0916095455    2.3694736469
C    0.6934548737    0.3922897802    2.4249386759
H    5.1795708596    1.8168140855    1.7391317632
H    3.887402456    1.4734571694    0.5612526175
H    3.529244774    2.4436013175    2.0078630501
H    5.172797259    0.4441895271    4.5408082093
H    3.5470300664    1.095423154    4.8595096966
H    3.8586964825    -0.6475280386    5.0344011095
H    4.3729104399    -2.4090967572    2.3641902858
H    4.5432576986    -1.5532462836    0.8147742635
H    5.7283505077    -1.2891259839    2.1076328222
H    0.9777781588    -1.0422914108    5.3248026704
H    2.760583548    -2.7132016922    4.1747272228
H    1.424499641    -4.9015364394    3.3316490234
H    -1.1811756908    -4.5821627074    3.9557047159
H    -1.452906236    -2.2165429838    5.2159697512
H    -1.8070755599    -2.9527057829    -0.081926157
H    -0.3600170659    -4.9564900964    0.9846620723
H    2.2362474936    -4.1667940291    1.0442359764
H    2.3656941013    -1.6776079112    0.0247206005
H    -0.1266907976    -0.9161714913    -0.6557887331
H    -4.1897512778    -2.172901323    4.9794720612
H    -5.0438524066    -3.652098186    4.496581429
H    -3.3252910516    -3.7277231388    4.9265011482
H    -2.6566753265    -5.0711216671    2.1092944352
H    -4.42469384    -5.088183428    1.9361824298
H    -3.4172460802    -4.4191253741    0.640915775
H    -5.0543282312    -1.7601892027    0.7302118695
H    -6.105541943    -2.5591017459    1.9228327114
H    -5.3942769228    -0.9657482398    2.2822922394
H    -3.7127406353    2.2720771183    0.6925150233
H    -1.9714299546    0.4962088346    -0.3305445348
H    0.4836074529    1.6401012083    -0.3632386963
H    0.2490993988    4.1551982413    0.6019424364
H    -2.3461952134    4.5387125573    1.2721287161
H    -2.7981154419    4.1748769305    3.7380970904
H    -0.1385065061    4.3883966041    4.2187044562
H    0.7201895066    2.0015715103    5.1534481277
H    -1.3936034769    0.3348383196    5.2689618882
H    -3.5775149036    1.6686680714    4.4015281931
H    -2.2878039154    -0.9162230801    3.2392654687
H    -2.3298729335    -1.0535717939    1.4879065604
73
C29H40Si2Zr2  -> ZrCCSiMe3ZrCH2SiMe3 sing iso2  @ B3LYP-GD3BJ def2tzvp
C    -1.006660435    -0.0594185724    0.0590501344
C    -2.4022543759    -0.2145505569    0.1895420537
C    -2.899888438    0.8817304962    0.9249458762
C    -1.8050958599    1.7293543632    1.2305077055
C    -0.6361138321    1.1464511143    0.7023962564
C    -1.093103449    1.2849158778    4.4752531234
C    -2.4920109312    1.1792671199    4.2987029671
C    -2.8846831612    -0.1194056497    4.6829033629
C    -1.7278954468    -0.8135667451    5.1112342109
C    -0.6251040485    0.0561919585    4.989103653
C    -4.6143948673    -4.5117773602    1.7341815041
C    -4.3441969089    -3.4255964685    4.5368774163
C    -5.3123800397    -1.6060083801    2.2404544138
C    -2.3511674916    -2.5334684987    2.3051294659
Si    -4.1162849107    -2.9794418054    2.7198997873
Zr    -1.4303286758    -0.3916583975    2.5851291496
C    -0.5328092691    -4.1734638621    4.7268683043
C    0.5930269504    -3.3595542171    4.9484000292
C    1.7169297545    -4.0005530113    4.3751994626
C    1.2747927527    -5.2149343259    3.8035031268
C    -0.1207454654    -5.3199901156    4.0100476715
C    0.5819853439    -5.3750058045    0.80359342
C    1.6633643071    -4.4947960712    0.5535446724
C    1.141367445    -3.3312946453    -0.053313867
C    -0.2541250608    -3.4695395041    -0.1347618274
C    -0.6061283696    -4.7394181248    0.4040594589
C    3.9748493453    -0.7607298734    4.2397461322
C    3.7765028934    0.3331438912    1.3776842072
C    4.5757971473    -2.5887496669    1.8483948061
C    1.7248417982    -1.6361140382    2.43046501
Si    3.5017444387    -1.1750019345    2.4657647524
Zr    0.2645053994    -3.3818043355    2.3839958511
C    0.5891683442    -1.0424953392    2.5071759743
H    4.8210444598    0.6541674109    1.3853796253
H    3.4961928883    0.1241133593    0.3429684215
H    3.1619027132    1.165954616    1.7259317465
H    5.0250728383    -0.467239537    4.3123916869
H    3.3664115346    0.0677440965    4.6088696087
H    3.8189181611    -1.6094005163    4.9083759509
H    4.4060570788    -3.5000980176    2.4255998735
H    4.3650729839    -2.813697048    0.8007515791
H    5.6361694043    -2.3370575619    1.9257000841
H    0.6032471135    -2.4081406503    5.4471819584
H    2.7315618673    -3.6452744212    4.4015404255
H    1.8997341039    -5.9394797985    3.309559788
H    -0.7556967899    -6.130957262    3.6925507439
H    -1.5414478553    -3.9600220583    5.0361432891
H    -1.6009385581    -5.149456081    0.4621568899
H    0.6527159042    -6.3546478704    1.2447302049
H    2.7018062267    -4.6833622902    0.7684517959
H    1.7110108579    -2.4674591242    -0.3498301861
H    -0.9406495719    -2.7562071254    -0.5529765917
H    -4.0232351636    -2.6461353503    5.2270799184
H    -5.398391415    -3.6315441185    4.7392589726
H    -3.7900554481    -4.3358597349    4.7788875191
H    -3.9573363784    -5.3543320962    1.9656653496
H    -5.6393987114    -4.8217752169    1.9532937613
H    -4.5468894201    -4.3266993662    0.6590729295
H    -5.2297783069    -1.3757309031    1.1758891395
H    -6.3433314171    -1.9149532873    2.4305222801
H    -5.1305157042    -0.683358025    2.7919712236
H    -3.9304468548    1.0498401737    1.191645833
H    -2.9918405656    -1.0281818344    -0.1981404134
H    -0.3295517039    -0.7244646867    -0.4450582923
H    0.3634817543    1.54007087    0.7725857232
H    -1.8570045688    2.6579338532    1.7741866129
H    -3.1457075774    1.9527382224    3.9306971595
H    -0.4861354934    2.1482494449    4.2556124712
H    0.400832414    -0.1746504955    5.2159861213
H    -1.701909535    -1.8244565855    5.4731870236
H    -3.8892071985    -0.5028793523    4.6770570694
H    -1.8718325412    -3.4569020368    2.7293294208
H    -2.324717099    -2.6821829423    1.2250515775
73
C26H32SiZr2 --> Cp2ZrCCSiMe3ZrMe TS iso1-iso2 CH3 wrong @ B3LYP/GD3BJ/def2tzvp
C    -1.2407916365    -0.1565914237    0.1510805768
C    -2.5989933001    -0.5304461554    0.1853836672
C    -3.3165083331    0.4826438167    0.8596369348
C    -2.3951486706    1.4938106795    1.2243329378
C    -1.1112507683    1.0951050582    0.7981867909
C    -2.2974125059    1.2608556222    4.3616195966
C    -3.2814245528    0.2588171424    4.5501992784
C    -2.6334552809    -0.8900573199    5.0536240216
C    -1.2577227852    -0.6078084668    5.1572774278
C    -1.0456423622    0.7234171456    4.7268078436
C    -4.5336230244    -5.1391309134    2.3486041276
C    -5.3268282249    -2.816798305    4.1157322377
C    -5.4280627521    -2.5246871909    1.0862380309
C    -2.6599594428    -2.7134295516    2.4614175063
Si    -4.4461361319    -3.2589485639    2.5130386323
Zr    -1.7873498819    -0.5415499117    2.6389325305
C    -0.5801950629    -4.0005697994    4.9221171981
C    0.7501520392    -3.5597789354    4.9126486049
C    1.5233642465    -4.4974646007    4.1935948388
C    0.6632434667    -5.5466724685    3.7924958577
C    -0.6452629079    -5.2352689915    4.2171279739
C    0.2134743897    -5.5050256491    0.7717793438
C    1.3499011485    -4.675179001    0.6027241794
C    0.9170093689    -3.4629531294    0.0250809052
C    -0.4805068985    -3.521247448    -0.1199536702
C    -0.9184599344    -4.7930291186    0.3459695961
C    3.6986307575    -1.2331308985    4.3431880996
C    3.3975736982    0.3604681904    1.7289004037
C    4.2106157619    -2.5970157644    1.6569635636
C    1.3789937549    -1.774152429    2.4853235728
Si    3.1562115333    -1.3167639465    2.5430073562
Zr    -0.0522603777    -3.5296306334    2.4171012329
C    0.2366364871    -1.1884999529    2.5590033213
H    4.4381183585    0.6911653608    1.7735035721
H    3.1000001517    0.3255720962    0.6784275315
H    2.7781778812    1.1123725853    2.2223920795
H    4.7452839704    -0.9293218291    4.4241711207
H    3.0944977353    -0.509657904    4.894762794
H    3.5947171651    -2.2012993475    4.8366510166
H    4.1025967953    -3.581512151    2.1164534635
H    3.9347158479    -2.6890016069    0.6047238464
H    5.2678276841    -2.3244831675    1.6993903201
H    1.1212546117    -2.6377591465    5.3233261772
H    2.5849176222    -4.4438460463    4.0200260718
H    0.9649204455    -6.4357400812    3.2680839866
H    -1.5236331195    -5.8442247639    4.078919792
H    -1.4100416068    -3.4964284845    5.3867949358
H    -1.9315227095    -5.1593090231    0.3419011067
H    0.2108048108    -6.5069772712    1.164314185
H    2.367061942    -4.9298560441    0.8502748382
H    1.5426194536    -2.6225897309    -0.2189679324
H    -1.1076499141    -2.755880337    -0.538561772
H    -5.3727525825    -1.7400629045    4.2790638878
H    -6.3529905108    -3.1918773303    4.083244853
H    -4.8455071415    -3.2699428604    4.9853284547
H    -3.9876376862    -5.6308196475    3.157642176
H    -5.5662805954    -5.4958496875    2.3832187497
H    -4.0991245595    -5.4786083255    1.4054027306
H    -4.9830355177    -2.7729710183    0.120240866
H    -6.4458782467    -2.9224856471    1.0890567372
H    -5.4964510714    -1.4389205028    1.1536431802
H    -4.3786913003    0.500529418    1.0376183419
H    -3.0245336739    -1.4314714194    -0.2205088618
H    -0.4295964694    -0.7170280796    -0.2767507434
H    -0.1923113454    1.6401282482    0.9348683648
H    -2.6377004921    2.4156448632    1.7241676959
H    -4.3377118363    0.3654604577    4.3640834594
H    -2.4766751002    2.2649717945    4.0181285699
H    -0.0964227209    1.2306302129    4.6882583346
H    -0.4958076332    -1.279898331    5.5029338077
H    -3.1112862778    -1.8187902244    5.3063880866
H    -2.3781408808    -3.0995948219    1.4737387082
H    -2.2390497404    -3.4047447281    3.2180559193
73
C26H32SiZr2 --> Cp2ZrCCSiMe3ZrMe TS iso1-iso2 CH3 rot. @ B3LYP/GD3BJ/def2tzvp
C      -1.0966783043      -0.0486137486      -0.0178058613
C      0.2365082952      0.3595338394      -0.2045018776
C      1.0820002923      -0.5753916399      0.4358773483
C      0.2576800153      -1.5853366567      0.9930330795
C      -1.0871458243      -1.2548427255      0.7257490895
C      -0.02811155      -1.2381809876      4.2161075301
C      1.2975863047      -0.8531322415      3.9042720825
C      1.4613019481      0.4955296244      4.2786688605
C      0.2379978021      0.9399191799      4.8415918412
C      -0.6761649374      -0.1320225827      4.8076058334
C      2.2339632749      4.0407678663      4.4293401106
C      3.4571576171      2.8981652481      1.9100159577
C      1.8851263136      5.51814667      1.8269375963
C      0.4243745482      2.8456106122      1.9900541531
Si      1.9313780836      3.788851868      2.5804238394
Zr      -0.2267259906      0.4921358212      2.3611993612
C      -1.2071303092      4.1425964901      4.5455568341
C      -2.3262669809      3.3557331799      4.8559133593
C      -3.4699167869      3.9880065975      4.3123549679
C      -3.0456101764      5.1769155954      3.6823083723
C      -1.6403338283      5.2683051311      3.8055863738
C      -2.8409128737      5.1436871553      0.6458265556
C      -3.8581087595      4.1591189297      0.6273713945
C      -3.3330040985      3.0091240806      -0.0003437257
C      -1.9911447355      3.2623078087      -0.3298302895
C      -1.6843642701      4.5921985405      0.0711361495
C      -5.3750545505      0.6464886004      4.786554352
C      -5.4257803924      -0.7812446104      2.0691795131
C      -6.4264515397      2.1072642816      2.302083962
C      -3.448598497      1.4493205675      2.6064133023
Si      -5.1602629129      0.8689838421      2.9302833464
Zr      -2.096346672      3.2722874408      2.2761556693
C      -2.2723784765      0.9444412676      2.5475042536
H      -6.4197142758      -1.1885278661      2.2701597579
H      -5.3160014302      -0.6799225559      0.9872079274
H      -4.684499988      -1.5065921645      2.4113204537
H      -6.3839521007      0.3030740137      5.0286397853
H      -4.6677672623      -0.094857943      5.1646800796
H      -5.2000767281      1.577765096      5.3279992003
H      -6.296198732      3.0839628842      2.7723369815
H      -6.3434418743      2.2433906165      1.2218080291
H      -7.4424822619      1.7673119277      2.5162510022
H      -2.3179056613      2.4142630883      5.3764939873
H      -4.4864825702      3.6467587802      4.3958239252
H      -3.6901181768      5.8920852738      3.2015297058
H      -1.0160864379      6.0638773933      3.4336532338
H      -0.1915314979      3.9256482233      4.8081975805
H      -0.7474859693      5.1038766961      -0.0774352516
H      -2.9304392944      6.1434378251      1.0344193726
H      -4.8592610757      4.269149088      1.0085036145
H      -3.8596506902      2.0829772721      -0.1531334591
H      -1.3179031857      2.5862021843      -0.8247221798
H      3.4203904775      2.8354208974      0.8194365817
H      4.3779831218      3.4188622769      2.1829397429
H      3.5290220587      1.877022127      2.2920374358
H      2.0521555622      3.1556937196      5.0378042569
H      3.2839668132      4.3154041058      4.56303942
H      1.6402473591      4.859993958      4.8373217156
H      0.9768790503      6.0504198672      2.1184811332
H      2.7383662061      6.1186173022      2.1511408812
H      1.9055460628      5.4714072586      0.7353830129
H      2.1594330583      -0.5431881113      0.4635043262
H      0.5644224064      1.2403043643      -0.7314789881
H      -1.976699627      0.4623764997      -0.3619100648
H      -1.9566529822      -1.8163367047      1.0224060571
H      0.5999259841      -2.4561754522      1.526067234
H      2.0492415014      -1.4767005651      3.4487844678
H      -0.4685830149      -2.2057570869      4.0381112987
H      -1.696889324      -0.108210605      5.1470108902
H      0.0456819063      1.9178474152      5.2381850268
H      2.36629455      1.0704533522      4.1862166447
H      0.9125681991      2.1140332809      1.3121145938
H      0.0322620751      3.5207875714      1.2195842525
73
C26H32SiZr2 --> Cp2ZrCCSiMe3ZrMe TS iso1-iso2 alkinyl @ B3LYP/GD3BJ/def2tzvp
C    -2.3929703989    0.0037371243    0.2394439747
C    -3.7405455088    -0.3935178369    0.1965274495
C    -4.4939230833    0.4788061626    1.014317857
C    -3.5953811235    1.4393766205    1.5483446908
C    -2.2928548675    1.1393473863    1.0817671122
C    -2.7120170589    0.8432044371    4.6577557352
C    -4.0986651386    0.6282449454    4.4528309702
C    -4.381522544    -0.7323074881    4.7080561702
C    -3.1571349338    -1.3587540185    5.0761292089
C    -2.1387534585    -0.3785689767    5.0519530641
C    -5.1985676317    -5.8495063389    1.7178299169
C    -5.4216584696    -4.610160144    4.4984300869
C    -6.8988658758    -3.3682980358    2.1830471199
C    -3.8625686062    -3.1090473582    2.1579749796
Si    -5.2787217655    -4.2194226182    2.6580646431
Zr    -2.9680841543    -0.6992154432    2.6511069636
C    -2.0135027604    -4.5169231113    4.5069154709
C    -0.8499997737    -3.7308431004    4.5719056945
C    0.1464995426    -4.3535635927    3.7804713034
C    -0.4126540916    -5.5307144058    3.2381864178
C    -1.7586136875    -5.6237687164    3.6707068001
C    -1.1163077131    -5.2696407381    0.265293189
C    0.0007631919    -4.3965156537    0.2703215912
C    -0.4368118687    -3.1321460069    -0.1636713923
C    -1.8213362742    -3.214722482    -0.4304238827
C    -2.243602279    -4.5415702482    -0.1690542042
C    1.6144466635    1.6837113724    3.3843428033
C    2.644460399    0.2346901983    0.8600240959
C    3.178168921    -0.970584069    3.6445111369
C    0.3865225268    -0.8822517285    2.5192563075
Si    1.9798325936    0.0204162757    2.5989080034
Zr    -1.5935060914    -3.5958627659    2.1091982506
C    -0.7045978214    -1.4383314333    2.4683918118
H    3.5875541447    0.7864246057    0.8648771036
H    2.8250240153    -0.7341468053    0.3898192198
H    1.9354775505    0.7829135693    0.2365442967
H    2.5230898855    2.2845611777    3.4676842592
H    0.892437757    2.2453831479    2.7886525361
H    1.1976910733    1.5578980361    4.3853223582
H    2.7881270957    -1.1190667133    4.6531105238
H    3.3574850146    -1.954361301    3.2060405185
H    4.1404491042    -0.4592376361    3.7249028605
H    -0.7286693097    -2.8148063823    5.1204506146
H    1.1516594486    -3.9953219288    3.6335389723
H    0.1003073812    -6.2398784706    2.6119416107
H    -2.4515555873    -6.4143907362    3.4349640661
H    -2.9463842726    -4.3146473184    4.9941568663
H    -3.2371265827    -4.9335688634    -0.2996424612
H    -1.1091905295    -6.3129135623    0.532740773
H    1.0048796579    -4.65058065    0.5685168896
H    0.1737148944    -2.2494650027    -0.2449640041
H    -2.4378690533    -2.4212152823    -0.8060761633
H    -5.2537253079    -3.7313824417    5.1243406465
H    -6.4340062389    -4.9667214343    4.7054278991
H    -4.7327627586    -5.3923158837    4.8183605648
H    -4.2566388938    -6.3719340379    1.8893385042
H    -6.0119932351    -6.5108034886    2.026959061
H    -5.2990355869    -5.6889986518    0.6419911351
H    -6.9168511427    -3.1254460414    1.1175252565
H    -7.7672704876    -3.9961636093    2.3980200518
H    -7.0231037159    -2.4316009007    2.7332319783
H    -5.5596171715    0.4400380372    1.1687924845
H    -4.1416672655    -1.2359488892    -0.3404107673
H    -1.5703753163    -0.4746458009    -0.2597660933
H    -1.3918566429    1.6870092124    1.3003912279
H    -3.8606272804    2.2719022402    2.1764960649
H    -4.8195412185    1.3739539303    4.1636110241
H    -2.1851796843    1.7737874518    4.5202312339
H    -1.0951744747    -0.5426107269    5.2563388694
H    -3.0413807033    -2.3811930715    5.3726831377
H    -5.3542329443    -1.1939883585    4.6923826598
H    -4.3792359822    -2.1130650533    2.5128968486
H    -4.042005245    -3.0405763487    1.0803916726
75
C29H42Si2Zr2 -> ZrCCSiMe3ZrCH2SiMe3_H2_TS2 @ B3LYP-GD3BJ def2tzvp
C      0.3716807221      -0.6619725207      -0.0152669795
C      -1.0076705727      -0.879084676      -0.2285096893
C      -1.7296667392      0.189266331      0.3829178489
C      -0.7767167541      1.0632926701      0.9758489924
C      0.5214407028      0.531572322      0.7410599813
C      -0.6326083339      0.6419986514      4.1243973972
C      -1.9915573013      0.2165640099      4.0493268896
C      -2.0404780846      -1.139666111      4.4516233187
C      -0.7215180053      -1.5590566689      4.7731863254
C      0.1527924308      -0.4496089386      4.5833673409
C      -2.0020061077      -7.5383855963      1.8622387905
C      -2.7122629133      -6.2768430247      4.5705401402
C      -4.2138784465      -5.4735432975      2.0612785038
C      -1.3274275219      -4.467210431      2.4344443404
Si      -2.4840732074      -5.9141472341      2.720552358
Zr      -0.6704308497      -1.044180265      2.3001911196
C      0.5806049709      -5.1602248571      4.7965412494
C      1.7701145161      -4.4052614358      4.8426746228
C      2.7780226144      -5.1253470335      4.1450016818
C      2.2080760455      -6.3403086662      3.6932901675
C      0.8449753706      -6.3591696672      4.0750201207
C      1.3539444162      -6.3746003159      0.6424662896
C      2.5421551587      -5.5882438983      0.6037828179
C      2.2137637028      -4.3282136748      0.0477468791
C      0.8230255069      -4.3177631142      -0.2214017704
C      0.2976311192      -5.5899801538      0.1335760801
C      4.4459635126      -1.7895484517      4.5042062164
C      4.1715536048      -0.2194667317      1.8804343372
C      5.3032841547      -3.0902525561      1.8428935677
C      2.3324082948      -2.5933347574      2.4451130355
Si      4.0461148852      -1.9397505859      2.659769751
Zr      1.0641031289      -4.488545262      2.3412824633
C      1.1527620677      -2.061480156      2.3994205017
H      5.1795500684      0.2128265743      1.9933066481
H      3.934624795      -0.2560667873      0.8046728401
H      3.4508441901      0.4614394061      2.361805057
H      5.4478421678      -1.3533222044      4.653316625
H      3.7153696843      -1.1341044185      5.0060641625
H      4.4244225094      -2.7654215338      5.0129820969
H      5.2239915099      -4.1120941106      2.2467748199
H      5.1409559258      -3.1509055351      0.7545722676
H      6.3345128667      -2.7379352956      2.008871075
H      1.8944237053      -3.4251661278      5.2965479737
H      3.8095886459      -4.8135345189      4.0064463245
H      2.7293750226      -7.1229759614      3.146513814
H      0.1363632733      -7.1576698475      3.8755271006
H      -0.3755953856      -4.8811981429      5.2300387834
H      -0.7363846962      -5.9029765623      0.0339234472
H      1.2698820551      -7.3971401728      1.0043351875
H      3.5343604078      -5.9013019067      0.9233142242
H      2.9040190825      -3.506140547      -0.1172188686
H      0.2548902863      -3.4929768251      -0.6427079804
H      -2.9516455852      -5.3535106663      5.1250395041
H      -3.5547560209      -6.9738362396      4.7143480944
H      -1.8269123313      -6.7290953975      5.0416953826
H      -0.9614568845      -7.8334814529      2.0643273302
H      -2.6584248385      -8.3534881123      2.2099624843
H      -2.1214138424      -7.4702880267      0.7687782999
H      -4.1805978991      -5.2559830924      0.9799976764
H      -4.9334710407      -6.2955549918      2.2152673533
H      -4.6147165899      -4.5791160184      2.5682218881
H      -2.8080103836      0.3386250055      0.3552239889
H      -1.4444220734      -1.721380472      -0.7645284495
H      1.1819614555      -1.3097584139      -0.3362851797
H      1.468330272      0.9619682858      1.0593281101
H      -1.0025852552      1.992949003      1.4938631694
H      -2.8384103296      0.8257391061      3.7364066785
H      -0.2642906215      1.6427831264      3.906922733
H      1.2222269189      -0.4407880182      4.7739043429
H      -0.4323248252      -2.548290876      5.1130122084
H      -2.9340982078      -1.7611023837      4.4977872882
H      -1.6657748231      -3.7380697318      3.1924131019
H      -1.615695427      -4.0535052187      1.4529402799
H      -2.6622619937      -2.5221421019      1.7611386921
H      -2.9102274261      -1.7990326084      1.7003399053
75
C29H42Si2Zr2 -> ZrCCSiMe3ZrCH2SiMe3_H2_Int2 @ B3LYP-GD3BJ def2tzvp
C      -0.1670032267      -0.4917822519      0.2189618643
C      -1.3441402787      -1.2683685708      0.3935607351
C      -2.3460521726      -0.4331012396      0.9726717385
C      -1.7746397052      0.8513112197      1.168466879
C      -0.4275120266      0.811100776      0.7084301004
C      0.0111869563      1.2898254362      4.1190601755
C      -1.2902961303      0.904634644      4.5489287673
C      -1.1847042761      -0.3585865355      5.1807832258
C      0.1784476016      -0.7617594943      5.1372255041
C      0.9225819196      0.2660103494      4.4897960724
C      -1.6080609139      -7.9285605723      2.0031603989
C      -3.6993576473      -6.4723111113      3.6472735147
C      -3.6625410497      -6.1920480165      0.5983131736
C      -1.5834520063      -4.6815038935      2.3233144558
Si      -2.5578029804      -6.2848113768      2.1405155019
Zr      -0.573566999      -0.7125116294      2.7242371945
C      0.3746511567      -4.5655493398      4.943969555
C      1.7470384184      -4.2675676793      4.7921425589
C      2.3694958047      -5.3638829949      4.1454816657
C      1.3800641596      -6.3681956381      3.943469361
C      0.1513139671      -5.8758519411      4.4342426032
C      1.1984995855      -6.3566508761      0.7890028366
C      2.3974600973      -5.5851345262      0.8095111456
C      2.1234978189      -4.3461010164      0.1876797709
C      0.7557119827      -4.3264378499      -0.1787302925
C      0.1943159243      -5.5837846435      0.1652023516
C      4.5342924133      -1.8857258688      4.3014191214
C      4.3202502107      -0.567796334      1.5181609425
C      5.1661888629      -3.5224776153      1.8077530116
C      2.2482365679      -2.58601081      2.4293477753
Si      4.0496235362      -2.1626625918      2.4933356347
Zr      0.7874240944      -4.4385419318      2.4032881063
C      1.1802723414      -1.8835242871      2.4355538294
H      5.3636063116      -0.2165377799      1.5778270674
H      4.0681086389      -0.7126292926      0.4549662211
H      3.6622738639      0.2253519646      1.9089579323
H      5.5648473335      -1.4990500954      4.3679508847
H      3.8670754506      -1.1586550581      4.7907832692
H      4.4936846116      -2.8233920619      4.877951338
H      5.0227246714      -4.4682234343      2.3535248972
H      4.9914792804      -3.7188040305      0.7390722195
H      6.2225542027      -3.228621157      1.9236050393
H      2.2323490753      -3.3384458277      5.0728869523
H      3.4224563117      -5.4335159045      3.8816531268
H      1.5447761996      -7.3484335888      3.5028963677
H      -0.7953710758      -6.4050675989      4.4408955613
H      -0.3806220437      -3.9192808116      5.3864153712
H      -0.8258574259      -5.8944416829      -0.0294905811
H      1.0828157665      -7.3707990762      1.1596509691
H      3.3593840977      -5.9032416638      1.2047652041
H      2.8268611237      -3.5351947342      0.0335745568
H      0.2392166316      -3.5055057847      -0.6703310374
H      -4.3673346559      -5.5996701861      3.7387874645
H      -4.3283154934      -7.3747491073      3.5698647755
H      -3.1265854152      -6.5463309363      4.5873497119
H      -0.8715162846      -8.0714255509      2.8084861332
H      -2.3333474965      -8.7568875125      2.0700439049
H      -1.0848569075      -8.0344522727      1.0409669894
H      -3.0717642248      -6.0904900342      -0.3276732188
H      -4.2863818984      -7.0955701666      0.4947277089
H      -4.3351328768      -5.3201780667      0.6560509708
H      -3.3721636656      -0.7219191088      1.1919323409
H      -1.470020408      -2.3130591965      0.1216420762
H      0.7765306258      -0.842526989      -0.1910213869
H      0.2786414413      1.6404317059      0.7222473719
H      -2.2792553586      1.7192319145      1.589959812
H      -2.2063061838      1.4778170356      4.4148290733
H      0.2653362548      2.2178713641      3.6087243084
H      1.99605526      0.2682282728      4.3208010779
H      0.5886604464      -1.6803163282      5.5472851936
H      -2.0047763092      -0.9178845758      5.6281301168
H      -1.9999198824      -4.2611629064      3.252493333
H      -1.9503855775      -4.0229572621      1.5156950084
H      -1.2557709375      -2.5452776495      3.088382761
H      -1.9432860545      -2.0514764042      3.2290800848
61
C26H32SiZr2 --> Cp2ZrCCSiMe3ZrMe @ B3LYP/GD3BJ/def2tzvp
C      -1.8022331387      0.2905010004      -2.5024337625
C      -2.5275071465      -0.9057613064      -2.3418672234
C      -3.7671145168      -0.5959260725      -1.7369231445
C      -3.8074378547      0.8070691543      -1.5367476069
C      -2.5905412237      1.3544069902      -2.0016547456
C      -3.1623011271      1.5059140125      1.6931332322
C      -3.9891255905      0.3597066556      1.6040842672
C      -3.2784141199      -0.7360778814      2.1365593797
C      -2.0136252374      -0.2605240122      2.5715230464
C      -1.9488360573      1.1230138437      2.3051296382
C      -0.8803957722      -2.3102945868      0.1356964931
Zr      -2.0332016627      -0.0432466521      0.0320909604
C      1.1561706449      -1.8438741054      2.5236696954
C      1.4029638152      -0.4599997511      2.5882836173
C      2.6624733102      -0.2139185202      1.9929536225
C      3.1866050488      -1.4500642097      1.5647095459
C      2.2481221006      -2.4617802095      1.8781257984
C      2.8837739706      -2.3144436058      -1.3601060626
C      3.0387087058      -0.9527206693      -1.71606498
C      1.8808142068      -0.5580669367      -2.4202964384
C      0.99963678      -1.6512946118      -2.4617911513
C      1.620401483      -2.7436859047      -1.7991177232
C      2.00703312      3.6577897427      1.5077113538
C      1.2512813218      4.0370705498      -1.4449997271
C      3.8132600835      2.5324893089      -0.7042845823
C      1.0594241823      1.3135843686      -0.1293115166
Si      2.0347157824      2.8659994806      -0.1993438352
Zr      1.1750378631      -0.991761528      0.0492804579
C      -0.1606778229      0.9392886354      -0.0621586855
H      1.7847776365      4.9895744359      -1.4941430668
H      1.2520816258      3.599734413      -2.4459024119
H      0.2136645827      4.2411601512      -1.1724802299
H      2.5645344276      4.5977865909      1.518332915
H      0.9789926541      3.872328867      1.8077668613
H      2.4430811886      3.0018134198      2.26357117
H      4.2959165286      1.8275469781      -0.0245183027
H      3.8639099725      2.1129168613      -1.7110946527
H      4.3986098309      3.4551108816      -0.7000472319
H      0.7509797418      0.2890877403      3.0006299334
H      3.1474344184      0.7421577838      1.9080301093
H      4.1417256232      -1.5941308539      1.0893332851
H      2.3523393451      -3.5155361481      1.6763448866
H      0.2833694249      -2.3534373932      2.8932111361
H      1.2099048178      -3.7326586025      -1.680022486
H      3.6024575915      -2.9162713934      -0.8306338583
H      3.8928151683      -0.3315859127      -1.5053652743
H      1.6915978766      0.4264986796      -2.8125968496
H      0.035450144      -1.6719600537      -2.9354887777
H      -4.5482693529      -1.2979302972      -1.4930191489
H      -2.1932137682      -1.8946570569      -2.6079231796
H      -0.814577545      0.3906486045      -2.9124070691
H      -2.3095725332      2.3938575079      -1.99045674
H      -4.6282787575      1.3625281093      -1.1150455845
H      -4.9840923183      0.325558995      1.1921463008
H      -3.4130702032      2.4988711121      1.3563186067
H      -1.1126668379      1.7709917516      2.5007565599
H      -1.2523096673      -0.8508313396      3.0447199371
H      -3.6406409281      -1.7474571924      2.2251113382
H      -2.0000024149      -2.1512147468      0.184588756
H      -0.8085567459      -2.9553989841      -0.7373207335
H      -0.7430156751      -2.9339970873      1.0172168789
61
C26H32SiZr2 --> Cp2ZrCCSiMe3ZrMe iso2 @ B3LYP/GD3BJ/def2tzvp
C    -1.1253791561    -0.542727594    -0.0166743543
C    -1.8800482811    -1.72961846    0.065045229
C    -3.113737781    -1.4269085564    0.6803111379
C    -3.1267387558    -0.0362915571    0.9573562317
C    -1.8968715751    0.5078646032    0.5358196914
C    -2.5212261909    0.4735067259    4.2232237022
C    -3.3679624745    -0.6483302969    4.0568912005
C    -2.7012366907    -1.7808423318    4.569596217
C    -1.4474777327    -1.3537795977    5.0697057945
C    -1.3403743318    0.0361438801    4.8614153422
C    -0.5008450722    -3.2213698689    2.5544830894
Zr    -1.3679984701    -1.0211480769    2.5098904613
C    1.785679626    -2.9437177354    4.9291374488
C    2.0016376347    -1.5638068676    5.1027292163
C    3.2786926823    -1.2516465271    4.5793895921
C    3.8467863237    -2.446982664    4.0854640057
C    2.9203818674    -3.4963262197    4.2941401751
C    3.5784332707    -3.2010131757    1.091533168
C    3.7083599359    -1.8341090132    0.7444129695
C    2.5206994593    -1.4401004736    0.0905680573
C    1.6435252951    -2.5381847906    0.0739495901
C    2.3003226619    -3.6360142007    0.6987440749
C    2.642751097    2.6599741784    4.1684606834
C    1.918671517    3.0961072013    1.2147929173
C    4.4796947405    1.5874517525    1.9562698424
C    1.7296972228    0.3417583284    2.4663330556
Si    2.6929108847    1.9048616166    2.4458303766
Zr    1.898521966    -1.9350628976    2.5500953691
C    0.5003757476    -0.0208958469    2.5078657927
H    2.4456655405    4.0531757345    1.1923820645
H    1.9353320978    2.6795491576    0.2052019841
H    0.8760754131    3.2864411246    1.4777286825
H    3.1863340081    3.6075076195    4.2029383805
H    1.6095140151    2.8524123667    4.4652293833
H    3.0833095264    1.9951064018    4.9140397208
H    4.9501119315    0.8558118415    2.6165516936
H    4.5443525678    1.2061808009    0.9350556543
H    5.067744851    2.5070386088    2.0034417627
H    1.3140552176    -0.8578889721    5.5320634197
H    3.7452659088    -0.2827094959    4.5838862035
H    4.8229862426    -2.540645785    3.6402784308
H    3.0556363742    -4.5317802754    4.0275563563
H    0.8999219443    -3.4904564613    5.2061576328
H    1.9004357174    -4.6298203443    0.815116675
H    4.3230265468    -3.8005513941    1.5870063891
H    4.5664530382    -1.2094465234    0.9276471598
H    2.3072573488    -0.4520327634    -0.2791630856
H    0.6581987545    -2.5595470587    -0.3526122846
H    -3.9107059524    -2.1244265069    0.883316879
H    -1.5735868282    -2.7056786609    -0.2701410399
H    -0.1359492892    -0.4371550482    -0.4226131435
H    -1.591738956    1.5375251774    0.6154728211
H    -3.9365284676    0.5113051711    1.4094986957
H    -4.3484463833    -0.6429299984    3.6102419236
H    -2.7349577933    1.4843373673    3.9158239149
H    -0.4982726281    0.6570612001    5.1133560866
H    -0.7144839886    -1.9821625053    5.5409421631
H    -3.0848558519    -2.7878508759    4.5901921673
H    -0.8641395154    -3.7423209226    1.6684345217
H    -0.9589798612    -3.6864144078    3.4280491073
H    0.54418707    -3.6212248569    2.6275436022
61
C26H32SiZr2 --> Cp2ZrCCSiMe3ZrMe TS iso1-iso2 CH3 rot @ B3LYP/GD3BJ/def2tzvp
C    -1.0624200532    -0.539226482    -0.0162995096
C    -1.8842682834    -1.6754982027    0.1212846968
C    -3.0835027749    -1.2803252919    0.7523533803
C    -3.0063792448    0.1166408193    0.9853019916
C    -1.756594311    0.57342917    0.5172469996
C    -2.3913447521    0.6070449005    4.2412501395
C    -3.2605447412    -0.4976657668    4.0773111944
C    -2.6122059266    -1.6447894736    4.5815724016
C    -1.3490230306    -1.2405282564    5.0824545809
C    -1.2164463184    0.1459451538    4.8759078944
C    -0.3287626479    -3.1597238398    2.6537276399
Zr    -1.2796036546    -0.9102039217    2.5297978493
C    1.8495426423    -2.9050780284    4.9219572528
C    2.0639014238    -1.5235084175    5.0962996888
C    3.3304626674    -1.2071327973    4.5512850022
C    3.8909998282    -2.3965660185    4.0417788332
C    2.9713991306    -3.4500020517    4.2625650948
C    3.6251079503    -3.0806388592    1.0606723775
C    3.654829353    -1.7169901469    0.6846012362
C    2.4325525613    -1.4211859225    0.0415521248
C    1.6366435898    -2.5781395725    0.0581661856
C    2.3764371025    -3.6119180531    0.6932850006
C    2.7408894031    2.682730447    4.2205479394
C    2.0136452515    3.2034458781    1.2847670086
C    4.5755154812    1.6719715817    1.9788382024
C    1.8224264187    0.4111806214    2.459400642
Si    2.7883983675    1.9732134758    2.4774329712
Zr    1.8930216844    -1.8733237534    2.5420229316
C    0.5824664803    0.0755553345    2.4894756182
H    2.5428383364    4.1595804037    1.2893376109
H    2.0259429626    2.8172589144    0.2631250089
H    0.9725225007    3.3886568312    1.5575056851
H    3.2859556784    3.628315523    4.2785009071
H    1.7082998925    2.8698293928    4.5232302074
H    3.1810157641    1.9990589074    4.9490268478
H    5.0431640363    0.9147104833    2.6116763868
H    4.6417186923    1.3301162534    0.9437673093
H    5.1651858359    2.5880113157    2.0621805037
H    1.3885953054    -0.8220223168    5.5511017085
H    3.7959811654    -0.237971639    4.5504653922
H    4.8584419678    -2.483469521    3.5771156357
H    3.1041943987    -4.4830702965    3.9849753569
H    0.9785665215    -3.4585335664    5.2270332782
H    2.0543609143    -4.6313566072    0.8306562857
H    4.4181093093    -3.6203618067    1.5488904301
H    4.4701763209    -1.0313822189    0.8410140641
H    2.1464561061    -0.4545663411    -0.3353993412
H    0.646533087    -2.6796070513    -0.3470168291
H    -3.9174692647    -1.9206318719    0.9919828858
H    -1.6398450499    -2.6779709337    -0.1895552105
H    -0.0806280776    -0.5113975866    -0.4501480502
H    -1.3908726973    1.5853528545    0.5520819563
H    -3.7724165471    0.7256593632    1.4352469707
H    -4.2419629138    -0.4721063553    3.6336350981
H    -2.5876687796    1.6230332867    3.9393339822
H    -0.3606143937    0.7492561951    5.1236444254
H    -0.6276012334    -1.8829088082    5.5519879365
H    -3.0136465246    -2.6451439769    4.6029698219
H    -1.230832518    -3.3117139386    2.0412455072
H    0.3723549457    -3.8519329491    2.1813563647
H    -0.5525036987    -3.5691196854    3.6345514948
61
C26H32SiZr2 --> Cp2ZrCCSiMe3ZrMe TS iso1-iso2 CH3 umbr. @ B3LYP/GD3BJ/def2tzvp
C      -1.0353374615      -0.1846465995      0.0362139411
C      -2.3081359      -0.790057164      0.018737691
C      -3.2228784127      0.0840133487      0.6462066364
C      -2.5107376587      1.2475388746      1.0304030858
C      -1.1574146719      1.0784781578      0.6654070118
C      -1.9624178899      1.2495589035      4.2250598638
C      -3.2104959408      0.5856764166      4.112461455
C      -3.0608446937      -0.7183349498      4.6237820564
C      -1.7196825615      -0.8567411812      5.064266876
C      -1.0457404477      0.3609517906      4.8240480523
C      -1.8377038292      -3.0240841138      2.4317483754
Zr      -1.6151036491      -0.5856810791      2.5140206629
C      -0.0067530435      -4.1222781959      4.8599294819
C      0.98797001      -3.1434985152      5.042778149
C      2.1893905389      -3.6284281966      4.4728004524
C      1.9285491082      -4.9109576097      3.9451508239
C      0.5647302937      -5.2133073539      4.1676845554
C      1.2660836354      -5.2365475367      0.9262706431
C      2.2815177549      -4.2572754304      0.7751564711
C      1.7151933408      -3.1458060341      0.117641358
C      0.3512612771      -3.4155402823      -0.0995552235
C      0.0716192727      -4.7152239235      0.403629891
C      3.733075729      0.0236528365      4.3745065954
C      3.4193534304      1.0313187937      1.4901125224
C      4.7061349796      -1.6983957443      2.0279487569
C      1.7222991209      -1.2643277437      2.5253683158
Si      3.3842524277      -0.4890318831      2.5971884842
Zr      0.6436603484      -3.2889058971      2.4717249198
C      0.4935073557      -0.8928629172      2.5491827334
H      4.38466405      1.5419488577      1.5314586827
H      3.2264076923      0.7611133235      0.4494499168
H      2.6460531632      1.7387391823      1.7972021737
H      4.7173036421      0.4894925068      4.4685095178
H      2.9860755304      0.7445384955      4.7139583312
H      3.7012216952      -0.830698415      5.053400421
H      4.6987357066      -2.6074424433      2.6326556126
H      4.5490281839      -1.9919532399      0.9880182325
H      5.7023716096      -1.2557736303      2.1006215288
H      0.8645416528      -2.1806608722      5.5066757838
H      3.1389406216      -3.1231564781      4.4715705567
H      2.6487093197      -5.5502938353      3.4634536438
H      0.053726722      -6.1165411941      3.8773074994
H      -1.0333486477      -4.0590298363      5.1811988379
H      -0.8827751358      -5.2139382017      0.3757875716
H      1.3840059945      -6.2050721519      1.3822908987
H      3.3090906048      -4.3507345028      1.0852342053
H      2.2283956529      -2.2359752707      -0.1407591879
H      -0.3499818877      -2.7698511415      -0.5977901523
H      -4.2769752574      -0.0940208636      0.7860164206
H      -2.5501423082      -1.7575061153      -0.3900620826
H      -0.119323782      -0.6004138264      -0.3431930818
H      -0.3572841048      1.781802173      0.8227639818
H      -2.9317676827      2.1134979789      1.513075652
H      -4.1134438919      1.0012639838      3.6953680884
H      -1.7500999959      2.2595468452      3.9146826556
H      -0.0115851023      0.5670878886      5.0380785146
H      -1.2981820682      -1.7267962214      5.5343976602
H      -3.8281562058      -1.4727551995      4.6763316388
H      -1.5194422307      -2.6999455248      3.4133060207
H      -1.4577848643      -2.6564372128      1.4875098766
H      -2.6267876092      -3.7584057689      2.3900649432
61
C26H32SiZr2 --> Cp2ZrCCSiMe3ZrMe TS iso1-iso2 alkinyl @ B3LYP/GD3BJ/def2tzvp
C    -1.1290150109    -0.5603977361    0.0101299386
C    -1.8250578915    -1.7854348636    0.002275809
C    -3.076535572    -1.5867263614    0.6176167531
C    -3.1650130302    -0.2198068164    0.982859904
C    -1.959353602    0.4148392834    0.6202896723
C    -2.66605894    0.1529068196    4.2245232861
C    -3.4402007165    -0.9963672016    3.9267738604
C    -2.7505534741    -2.131784234    4.4049751163
C    -1.55314781    -1.6788807167    5.0114456991
C    -1.5078960237    -0.2738293661    4.9041980643
C    -0.5269435051    -3.3508842154    2.4408757106
Zr    -1.368833362    -1.1892823434    2.4898526809
C    1.6557509014    -3.0539197734    4.9473650273
C    1.759398676    -1.6581757437    5.0896430976
C    3.0114670705    -1.249424895    4.5632945079
C    3.6772511988    -2.411147836    4.1027992795
C    2.8327336634    -3.5295266097    4.3283476402
C    3.6224643568    -2.817679635    1.0794102573
C    3.541223225    -1.4149357398    0.8817726409
C    2.3217075375    -1.1416326596    0.2359274701
C    1.6346673419    -2.360158213    0.0466889958
C    2.4430322553    -3.4089010288    0.5690956885
C    1.9489491645    3.5888707689    4.229911886
C    0.337072193    3.9340393858    1.6243403728
C    3.2442389357    2.8840007579    1.5240581283
C    1.0347901749    1.1979295494    2.6139068168
Si    1.6466018478    2.9226166458    2.5052144187
Zr    1.7527304731    -2.0849912421    2.5614151265
C    0.6418458039    0.0367739238    2.6207034244
H    0.6454117288    4.9783411482    1.5341932987
H    0.1555075701    3.5473136724    0.6198062336
H    -0.6074425091    3.9082154624    2.1713261618
H    2.3246770074    4.6142856008    4.1934285496
H    1.027790866    3.5881597592    4.8159760949
H    2.683236493    2.9796981038    4.7607924532
H    3.9866224269    2.2531542546    2.0168088186
H    3.0786197299    2.4857272746    0.5214026791
H    3.6666776671    3.8866866366    1.4242697702
H    1.0202270176    -1.0058335764    5.5148554258
H    3.3935769413    -0.2429568575    4.5499533448
H    4.6678751346    -2.441068585    3.6832437011
H    3.0552708439    -4.5578237726    4.0951530939
H    0.8127584077    -3.6632916124    5.2261779925
H    2.222669191    -4.4622276384    0.5260612657
H    4.4491771394    -3.3480503965    1.5198716535
H    4.2769612038    -0.6847886354    1.1779382428
H    1.9619603527    -0.1607400702    -0.0201244113
H    0.6880001958    -2.4867335311    -0.4422091985
H    -3.8349102577    -2.337799833    0.7698325323
H    -1.4640530811    -2.7224772736    -0.3847253772
H    -0.1487763309    -0.3812391467    -0.387922506
H    -1.7148281538    1.453387596    0.765249243
H    -4.0081477723    0.2554453987    1.4540373887
H    -4.3964395542    -1.0058430251    3.4321708471
H    -2.914927918    1.1716370957    3.9750133751
H    -0.7126928497    0.3678975726    5.2425848457
H    -0.8206200601    -2.3033024707    5.4855039754
H    -3.0872878257    -3.1530905325    4.345769489
H    -0.8528279809    -3.8713640086    1.5396220035
H    -0.9039192768    -3.9112290642    3.2964063132
H    0.5841890416    -3.7261376398    2.4554385267
70
C27H38BNSiZr2  -> ZrCCSiMe3ZrDMAB isomer 1  @ BP86/TZVP/LanL2DZ
C    0.2978827872    2.7086310261    -2.3696644673
C    -0.7449933814    1.8030982885    -2.7149768373
C    -1.9971750823    2.4237049248    -2.4009144087
C    -1.7202682505    3.7018442663    -1.8509329191
C    -0.3030596457    3.8703857303    -1.812097674
C    -0.9505255098    3.8697227832    1.4516046944
C    -2.2515391028    3.2803776677    1.4741253207
C    -2.1297285008    1.9804622224    2.0299851791
C    -0.7568995813    1.7559414677    2.3421966899
C    -0.0256573363    2.9342550309    2.0011026397
Zr    -0.8142659718    1.9753200477    -0.1912557974
C    0.9049975534    -1.9478660041    2.473928499
C    2.2389700077    -1.5230268442    2.2639833146
C    2.8914579374    -2.4982295586    1.4617296992
C    1.9688392119    -3.5639066122    1.2358413818
C    0.7415994805    -3.2236324365    1.8430341398
C    0.9602540996    -3.1838015507    -1.9838285198
C    2.3431758675    -2.9934539395    -1.713183354
C    2.6920392565    -1.6624538352    -2.0781078288
C    1.5299537113    -1.0421287622    -2.6120363409
C    0.4660102207    -1.9730339512    -2.5506138109
C    4.3949083833    1.5034965485    2.0912043713
C    3.8294299445    3.0921285714    -0.4984957057
C    5.353692319    0.4131703995    -0.6185731029
C    2.2638119245    0.4847776445    0.0642523307
Si    3.9313074994    1.3399537155    0.245956842
Zr    1.0783969331    -1.5150513044    -0.0674456292
C    1.0740616306    1.0020507117    -0.0278568049
H    4.7437727646    3.6673383699    -0.282929147
H    3.7101452207    3.0528518912    -1.5921930934
H    2.9708736256    3.6431458197    -0.0856929311
H    5.2897461997    2.1382832    2.1944695669
H    3.5858880227    1.9683408233    2.6748453292
H    4.629812294    0.5306060698    2.5484769777
H    5.4398144435    -0.6278570362    -0.2723280073
H    5.2355775889    0.4023700111    -1.71285716
H    6.3090262709    0.9159912548    -0.3982595129
H    2.6734117539    -0.5945783651    2.6182985634
H    3.9242010892    -2.4597735584    1.122949439
H    2.1638670614    -4.4819024187    0.6889513285
H    -0.157385414    -3.8318669705    1.8103850151
H    0.1603252343    -1.4338900655    3.0736926251
H    -0.5602934465    -1.8277641915    -2.8747392266
H    0.3653607802    -4.0734071067    -1.7981450107
H    3.0300611213    -3.7387593212    -1.3230448911
H    3.676725566    -1.2139063245    -1.9981151541
H    1.4743526651    -0.0180651741    -2.9673148093
H    -2.9849770289    2.0052308663    -2.583730028
H    -0.617946779    0.8415639062    -3.203945905
H    1.3628268926    2.5432294118    -2.4958023512
H    0.2272885506    4.750023722    -1.4545910727
H    -2.4584292644    4.4258552965    -1.5135252485
H    -3.1758701991    3.7505102004    1.1461026248
H    -0.7151195583    4.8768443354    1.1158532445
H    1.0372136031    3.0924522831    2.1541631996
H    -0.3395532563    0.8649034079    2.8008078767
H    -2.9477672243    1.2827380213    2.196102682
N    -1.4853514581    -1.7278358891    0.0799692336
C    -2.0540239526    -1.6798292334    1.4513498398
H    -1.7140390432    -0.7877178711    1.9998059656
H    -3.1582980281    -1.6688397671    1.3907981085
H    -1.7777903022    -2.5780580208    2.0114680484
C    -2.1572866495    -0.6609806982    -0.6613753593
H    -1.7337607654    -0.5272933464    -1.6592763688
H    -3.2422194636    -0.8697894509    -0.7612615225
H    -2.1709431372    0.3129497471    -0.0770535113
B    -2.0160196988    -3.1247114814    -0.5717110679
H    -3.2115519691    -3.2055030884    -0.2814491211
H    -1.8894408962    -3.0927546116    -1.7861872567
H    -1.3858919491    -4.052384605    -0.074424203
70
C27H38BNSiZr2  -> ZrCCSiMe3ZrDMAB isomer 2  @ BP86/TZVP/LanL2DZ
C    -3.426937291    1.5554183597    0.2847028547
C    -3.2362531746    0.1830551824    -0.0383942414
C    -4.3777149019    -0.5460463611    0.4132676339
C    -5.2666995228    0.3737024725    1.0249703005
C    -4.671258836    1.6699942355    0.9666203199
C    -4.6303528491    1.406583257    4.231631828
C    -4.9010174814    0.0096900027    4.3553733626
C    -3.7285801386    -0.6191364383    4.8488057577
C    -2.7286252445    0.3806180668    5.017907648
C    -3.2908992635    1.6403858577    4.6530435523
Zr    -3.1621165928    0.300609068    2.4983279104
C    1.2211400248    -0.2777092047    4.8173722694
C    1.6334881152    1.0303224172    4.4670663811
C    2.7515636962    0.9234085838    3.5963913273
C    3.074117026    -0.4591145887    3.4664294641
C    2.1275031939    -1.2028402287    4.2018134054
C    2.007114859    -1.2561107022    0.3566939433
C    2.6003797673    0.0307212793    0.495638898
C    1.6418934258    1.0069004795    0.1077724054
C    0.4648642672    0.3200543801    -0.3023148368
C    0.6882034375    -1.0675466468    -0.1525648224
C    -0.9497991559    4.7689426897    3.4797473603
C    -0.3541276706    4.4715973321    0.4620679781
C    1.9463815776    4.3183276637    2.5073562639
C    -0.1748369592    1.9986932455    2.3224161531
Si    0.1249310036    3.8488439873    2.201629903
Zr    0.7735726034    -0.090395262    2.2762302848
C    -1.2714781176    1.2984151524    2.4122904149
H    -0.1290740956    5.54586595    0.3642218451
H    0.1911245731    3.9413071717    -0.3330769153
H    -1.431004409    4.3389703711    0.2783599481
H    -0.8080651931    5.8588936992    3.4044787342
H    -2.0156902142    4.5527132472    3.311151485
H    -0.6994913265    4.4676802714    4.5085535931
H    2.2708446993    4.0574106208    3.5259386499
H    2.6234132327    3.8193449956    1.7972263166
H    2.0800644017    5.4050118954    2.3855064772
H    1.1536226397    1.9525866639    4.77855928
H    3.2932036836    1.7539628523    3.151354286
H    3.9005044927    -0.8753110483    2.8965064286
H    2.1294592141    -2.2822245145    4.3192475991
H    0.4148445965    -0.5327100879    5.4978211251
H    -0.0364671685    -1.8468927445    -0.3681581784
H    2.4911406097    -2.2090202414    0.5539113053
H    3.6190355843    0.2365569879    0.8108118047
H    1.7969123101    2.0812941933    0.0848657897
H    -0.4539545727    0.7899964509    -0.6375880236
H    -4.5275669083    -1.618044074    0.3098899801
H    -2.3879472597    -0.2462036323    -0.5603336433
H    -2.7441056633    2.3687559235    0.0596254933
H    -5.1131991724    2.5937418183    1.3330013977
H    -6.2295563281    0.1332166223    1.4699896405
H    -5.8426766163    -0.4850911528    4.1290864694
H    -5.3400333417    2.1661685601    3.9134202133
H    -2.7879171861    2.6012065562    4.7001352503
H    -1.72275263    0.2292317091    5.3971461546
H    -3.6186566461    -1.6818665461    5.0498855856
N    -0.4889008035    -2.3482245872    2.6779532942
C    0.3010445819    -3.48121146    2.1298774085
H    1.3175028796    -3.4981777952    2.555748602
H    -0.1967068336    -4.4408699381    2.3672685883
H    0.3769587166    -3.4089631807    1.0394391333
C    -0.741318743    -2.6842428734    4.1030830556
H    -1.3033126454    -1.8775133984    4.5852199302
H    -1.3463609697    -3.6094128194    4.1620710074
H    0.1913062343    -2.8508966271    4.6603066417
B    -1.8848966189    -2.375185995    1.9486642933
H    -1.8078106685    -2.0978948248    0.7747064107
H    -2.4445474867    -3.454481541    2.127200988
H    -2.7148844471    -1.6310794583    2.5802806357
70
C27H38BNSiZr2  -> ZrCCSiMe3ZrDMAB isomer 2  @ B3LYP-GD3BJ def2tzvp
C    -3.2978633877    1.5305913904    0.2736195357
C    -3.1902121862    0.1613430788    -0.0487876604
C    -4.3596420304    -0.4957848814    0.4101828663
C    -5.1886552908    0.4698654066    1.0140234316
C    -4.52595207    1.7206878049    0.9470166993
C    -4.5964285241    1.3798800285    4.1918056294
C    -4.8456993555    -0.0096316254    4.3268399005
C    -3.6758280032    -0.6110963215    4.8340268253
C    -2.7013992721    0.3977750814    5.0049352411
C    -3.2721173921    1.6339098404    4.6147178853
Zr    -3.1193835278    0.2811385799    2.4873582142
C    1.2178099951    -0.2504918947    4.8185051348
C    1.62253292    1.0415972014    4.4446379614
C    2.7210693741    0.9223872722    3.5672195354
C    3.032559476    -0.453230007    3.4468723845
C    2.102768568    -1.1789579248    4.2004510788
C    1.9540072182    -1.2137609355    0.3496792531
C    2.5392328077    0.0644925861    0.4907935294
C    1.5809758594    1.0320624342    0.1228572327
C    0.4098018867    0.3502771146    -0.276211058
C    0.6365367989    -1.0276670697    -0.1367827981
C    -0.9634398888    4.6706125816    3.4990374097
C    -0.4064805655    4.3676512683    0.5059546226
C    1.8973454112    4.2385934485    2.5053745064
C    -0.1836902199    1.9653646934    2.3486090881
Si    0.0953405648    3.7799856569    2.2237206247
Zr    0.7341628429    -0.0829356288    2.2834461154
C    -1.2634888817    1.2644342561    2.4332838719
H    -0.1710620637    5.4265088235    0.3719220493
H    0.105359054    3.8097491478    -0.280301032
H    -1.4809335529    4.2466977423    0.3553043967
H    -0.8313056144    5.7540205061    3.4454886475
H    -2.0195361193    4.4505082323    3.3299412216
H    -0.712394746    4.3524368599    4.5133684073
H    2.2289834286    3.9718444747    3.510446627
H    2.5555883995    3.7379340892    1.7924655822
H    2.039015067    5.3154460217    2.3860771011
H    1.149117998    1.9597055817    4.7434777528
H    3.240074612    1.7374317803    3.0929891137
H    3.8327078841    -0.8757256502    2.86309074
H    2.0967883145    -2.2472901853    4.3200334461
H    0.4159087266    -0.4932451203    5.4924787745
H    -0.080985251    -1.8013074181    -0.3417712064
H    2.4348003299    -2.1573781825    0.5449289375
H    3.5465545106    0.2704953594    0.8080654229
H    1.7278892192    2.0975221802    0.1188800868
H    -0.5082567047    0.8164637367    -0.5841424423
H    -4.5657043724    -1.5498018229    0.3199874037
H    -2.3673800192    -0.313698241    -0.550032704
H    -2.5689952854    2.2918890059    0.0604431636
H    -4.9021739963    2.6592661473    1.3203518592
H    -6.1497001063    0.28718306    1.4667820104
H    -5.7657484026    -0.5179841495    4.088228503
H    -5.3026228683    2.1165134036    3.8464503871
H    -2.7820750794    2.5909016309    4.6428518509
H    -1.6974717763    0.2647942331    5.3666500069
H    -3.5494960994    -1.6614216996    5.0363640405
N    -0.493070365    -2.3037517203    2.685922078
C    0.314245994    -3.4204697819    2.1563840187
H    1.3254690338    -3.4052054298    2.5674281851
H    -0.1513780769    -4.3788108999    2.4129065449
H    0.3780304903    -3.3660984572    1.0744099605
C    -0.7504836026    -2.6161319317    4.1054481981
H    -1.284121053    -1.799264255    4.5768092256
H    -1.3694052861    -3.5178421888    4.1782139112
H    0.1699702374    -2.7953250093    4.6566556568
B    -1.8762180605    -2.3577427561    1.9532751927
H    -1.8028176556    -2.0606673211    0.7980386509
H    -2.4015534605    -3.4438129225    2.1055046735
H    -2.7109365087    -1.6476480085    2.5806482957
58
C25H30SiZr2  -> ZrCCSiMe3ZrH iso1 sing  @ BP86/TZVP/LanL2DZ
C    -1.8821990815    0.2200919322    -0.1168286553
C    -0.7159750587    1.0288962095    -0.1649299173
C    0.3607757185    0.2946992916    0.4150996687
C    -0.1496413243    -0.9718968929    0.8177184753
C    -1.5390888814    -1.0136434252    0.5023382322
C    -0.6801568615    -1.1340243928    3.9418911823
C    0.4019525859    -0.207485257    4.0390061982
C    -0.0980088587    0.9851356234    4.624402194
C    -1.4862686741    0.7999847681    4.8852970522
C    -1.8458308571    -0.5156984921    4.4738032249
Zr    -1.2607680519    0.749279944    2.3348994851
C    -1.8972276018    4.1069590865    4.7361484717
C    -3.2838580431    3.8559460486    4.8666880621
C    -3.9896483478    4.9202069279    4.2384836442
C    -3.0252792003    5.8467297891    3.7450730803
C    -1.7305445737    5.3382233776    4.0311251572
C    -2.2249216185    5.6475004176    0.6460874435
C    -3.6443568492    5.5296752876    0.7070820931
C    -4.0114538943    4.278113454    0.1398296703
C    -2.8163876753    3.6140138969    -0.2524083094
C    -1.7140388746    4.4646300201    0.0540225617
C    -6.7268437507    1.8965052881    4.4135516143
C    -6.6303672131    -0.0311999902    1.9860116572
C    -7.2939424023    2.9689062293    1.5720740273
C    -4.4119293919    2.0950765599    2.3977113384
Si    -6.2412778613    1.7379380625    2.5755625338
Zr    -2.7536559831    3.740457015    2.3094263725
C    -3.3105847931    1.403592613    2.355452757
H    -7.6947919353    -0.2761004944    2.1299797259
H    -6.3952118643    -0.1511051965    0.9174735541
H    -6.0300710185    -0.7651438718    2.5444588379
H    -7.7997275275    1.6850706862    4.5482918825
H    -6.1625588248    1.1837058909    5.0339528409
H    -6.5341565682    2.9086969845    4.7996656696
H    -7.0562438907    4.0103001452    1.8377445204
H    -7.1374851205    2.8487901612    0.4889285999
H    -8.3652075809    2.806510944    1.7707796456
H    -3.7460515097    2.9885030801    5.3291699819
H    -5.0703166596    5.0279258481    4.1860268939
H    -3.2441213316    6.7883838676    3.2494328941
H    -0.7827205663    5.8187553251    3.8004413929
H    -1.091356678    3.49252081    5.122562627
H    -0.6630461466    4.2537249217    -0.1274199781
H    -1.6342230197    6.4913208869    0.9947586646
H    -4.3339109836    6.2778341033    1.0904190183
H    -5.0222812855    3.9014252361    0.0209477399
H    -2.7675415478    2.6482424171    -0.7405748496
H    1.3922145552    0.6296884666    0.5004533239
H    -0.6361279082    2.020021681    -0.5981582892
H    -2.8749798488    0.4887408789    -0.4651052282
H    -2.2173383245    -1.8440417211    0.6852242612
H    0.42688702    -1.774200403    1.2707504516
H    1.4285862629    -0.3847042304    3.7256489919
H    -0.6182245605    -2.1503232749    3.5604144632
H    -2.8307419205    -0.9652783932    4.562484239
H    -2.151039181    1.5115622204    5.3592967994
H    0.4851664627    1.8796634135    4.830778305
H    -0.9693906995    2.7600297846    2.3051410651
58
C25H30SiZr2  -> ZrCCSiMe3ZrH iso1 sing  @ B3LYP-GD3BJ def2tzvp
C    -1.816034469    0.2161071349    -0.1087686117
C    -0.6632962377    1.0263649645    -0.1421668389
C    0.3990229163    0.3087404408    0.460128911
C    -0.1023317426    -0.9532573561    0.8507845501
C    -1.4756857938    -1.0050309096    0.5156988181
C    -0.6824213595    -1.0963953277    3.9628706347
C    0.3749339144    -0.1581103911    4.0682801438
C    -0.1498069507    1.022911407    4.6327903724
C    -1.5267825719    0.8167202244    4.8780270685
C    -1.857348862    -0.4945706643    4.46556447
Zr    -1.2561275277    0.7533437713    2.3373893591
C    -1.9895822481    4.0824781995    4.7102888767
C    -3.3608918792    3.7938781797    4.8040337182
C    -4.0744075199    4.8242187566    4.1508759818
C    -3.1322591452    5.7709521698    3.6844587814
C    -1.8415697097    5.3052919852    4.0054989379
C    -2.3005597451    5.5724734074    0.6203438498
C    -3.7054288937    5.4032291418    0.6620780227
C    -4.0144007526    4.1485193668    0.0937954217
C    -2.8019285873    3.5385936816    -0.2908199685
C    -1.74293679    4.4185129492    0.0362774743
C    -6.5433883576    1.8231555951    4.4497440349
C    -6.7249994232    0.1319100911    1.8945373229
C    -7.1686924451    3.1652314132    1.7777287136
C    -4.3830166093    2.0382113262    2.3632416195
Si    -6.187441824    1.7886228607    2.6011518871
Zr    -2.7694459728    3.6660865745    2.2749443089
C    -3.2946164661    1.3535741476    2.3233640203
H    -7.7910181094    -0.0481990839    2.0544782972
H    -6.5326861805    0.0872047795    0.8203373865
H    -6.167397987    -0.6809197166    2.3645054659
H    -7.5991750306    1.6205823665    4.6465899696
H    -5.9534476913    1.0655939549    4.9700359328
H    -6.304193618    2.7937133305    4.8878532454
H    -6.8166102839    4.1470506562    2.1012878405
H    -7.0864049946    3.1223778907    0.6898841595
H    -8.2292518804    3.0887610029    2.029449667
H    -3.8054006505    2.9211631812    5.2492709066
H    -5.1455065341    4.890313274    4.0550913749
H    -3.3619024279    6.6857646526    3.1659572731
H    -0.9097514331    5.8011048996    3.7874694381
H    -1.1835558551    3.494504712    5.1082682557
H    -0.6921613037    4.2433840515    -0.1239917376
H    -1.7505628178    6.4231400918    0.9876579463
H    -4.4204195712    6.1118781586    1.0460413116
H    -4.998872478    3.7354943385    -0.032356517
H    -2.7127945377    2.5810002139    -0.7653174305
H    1.4138510413    0.6549780938    0.5731642747
H    -0.5894048888    2.0156610631    -0.5544435128
H    -2.7979678075    0.4785000062    -0.4609071473
H    -2.1466058908    -1.8295750222    0.6951706634
H    0.4635294262    -1.736990307    1.3258706209
H    1.3973130814    -0.3163356937    3.7645824444
H    -0.6033344178    -2.0999183886    3.5787570247
H    -2.8315738121    -0.9486488337    4.5271227956
H    -2.2102721072    1.5202488797    5.3100957735
H    0.4073474509    1.9235993469    4.831273224
H    -0.947863258    2.751938521    2.2932465331
58
C25H30SiZr2  -> ZrCCSiMe3ZrH iso2 sing  @ BP86/TZVP/LanL2DZ
C    -0.9108114639    0.6845813259    -0.2340382394
C    -0.7276873568    -0.7129899811    -0.4069374798
C    -1.8521569414    -1.3846973925    0.1588598393
C    -2.7297807886    -0.3913189577    0.6777547949
C    -2.1423175511    0.887104507    0.4479920783
C    -2.5152856027    -0.0633750037    3.8317285969
C    -2.2105969433    -1.4580160561    3.8094157985
C    -0.9044378685    -1.6267397923    4.3389625052
C    -0.3991988266    -0.3403327478    4.6836586661
C    -1.3996612498    0.6280702795    4.3805968613
Zr    -0.6392523135    -0.3149256922    2.1327645806
C    2.6957139487    -1.5165489057    4.3024345318
C    3.139330073    -0.1906749592    4.5243920425
C    4.3890040175    -0.0236692879    3.8655292391
C    4.730012281    -1.269913754    3.262635182
C    3.6780166558    -2.1896426619    3.5131996507
C    4.0555546629    -1.637861904    0.1336618621
C    4.6512562746    -0.3528218485    0.2919212398
C    3.7249221479    0.6256976831    -0.1632883739
C    2.5484098829    -0.0542297124    -0.5846944055
C    2.757401524    -1.4526050706    -0.4071291151
C    1.5950094328    4.4862294996    3.7398955041
C    2.1997758616    4.4785462982    0.6969276776
C    4.4316707052    3.7663853826    2.7243328222
C    2.0384233155    1.8206579933    2.2343030051
Si    2.5700238568    3.6129435624    2.3554559713
Zr    2.7005799964    -0.4000511663    1.959168427
C    0.9069616203    1.1780172811    2.2119821325
H    2.4775277781    5.5439320672    0.7398808325
H    2.7549605695    4.0202642823    -0.1355795312
H    1.1267574133    4.4150830024    0.4610135112
H    1.8684402715    5.5512912265    3.8079013753
H    0.513149873    4.4210051202    3.5496220399
H    1.793900135    4.0224707113    4.7180658025
H    4.6795823122    3.3512399203    3.7132786348
H    5.0362868245    3.235444988    1.9731273782
H    4.7427721297    4.8230872354    2.720920659
H    2.606748382    0.5884631992    5.0627325727
H    4.9901673741    0.8816488534    3.853735631
H    5.6460030601    -1.4841451631    2.7193847632
H    3.6420068687    -3.2307684723    3.2013203281
H    1.786621256    -1.9668620827    4.6848781384
H    2.0541268521    -2.2480704218    -0.6408234519
H    4.5122966345    -2.5928185959    0.3817937205
H    5.6542370942    -0.1518583289    0.6604620278
H    3.8926806974    1.6976498425    -0.2019594375
H    1.6691313222    0.4178458352    -1.006805134
H    -2.0237052117    -2.4589030673    0.1582359113
H    0.1015284915    -1.1946670507    -0.9130529735
H    -0.2292144395    1.4718703088    -0.5417253898
H    -2.564042003    1.8498317072    0.7280085043
H    -3.6900578574    -0.5759852714    1.1523454415
H    -2.865228615    -2.2518709427    3.4559850641
H    -3.4512460864    0.3907805959    3.5152260065
H    -1.3228043295    1.6983623721    4.5493059149
H    0.5576829643    -0.1285809925    5.1450319369
H    -0.3881106249    -2.5769544445    4.4549790956
H    0.994794413    -1.5078647731    1.9327952326
58
C25H30SiZr2  -> ZrCCSiMe3ZrH trip  @ BP86/TZVP/LanL2DZ
C    -3.710078573    0.6977029677    0.0021948462
C    -3.8625440024    -0.7011243037    0.2004505454
C    -5.099621013    -0.9304332957    0.8643685441
C    -5.7173803542    0.3403666071    1.0690672582
C    -4.8550552269    1.3520415288    0.5441467195
C    -5.4493508695    1.3920616541    4.0790256506
C    -5.4334383658    -0.0001811659    4.3868771463
C    -4.1720275222    -0.3133048322    4.9573965977
C    -3.3981522278    0.8883540882    4.9860022818
C    -4.196487436    1.9476704214    4.4549855823
Zr    -3.6836016612    0.3641342005    2.5434214387
C    -0.6329865599    -1.178856423    5.0891507396
C    0.2040917405    -0.0383867565    5.007007575
C    1.4432213903    -0.4344505554    4.4198634146
C    1.3622626338    -1.8348200635    4.1553282229
C    0.0743554927    -2.2936140956    4.5529987927
C    0.596461988    -2.6894708101    1.1631208725
C    1.535062291    -1.6306151827    0.9870498037
C    0.8844303063    -0.5747039457    0.2932536559
C    -0.4632038074    -0.9696498775    0.0633958898
C    -0.6385064226    -2.2866331706    0.5915468971
C    1.2598729049    3.6368038078    4.0763520764
C    -0.0687346984    4.6999947679    1.4781698322
C    2.3419208655    2.762765564    1.3048417755
C    -0.44963567    1.7911818653    2.3160823466
Si    0.7752390003    3.2004842108    2.2889254474
Zr    -0.2581079966    -0.7236318894    2.5702337477
C    -1.6321231011    1.3387511474    2.3461348144
H    0.6086816001    5.5687109442    1.4625901235
H    -0.3599417274    4.4750321899    0.4413338539
H    -0.977771846    4.9818929138    2.0297564716
H    1.9350906949    4.5072896453    4.0857180851
H    0.3712467022    3.8922422951    4.67285524
H    1.7781697521    2.8048992616    4.5755528437
H    2.8297242977    1.8561302404    1.6923799856
H    2.115371596    2.6015478283    0.2399406138
H    3.0675961135    3.5894508251    1.3663267032
H    -0.0538118593    0.9706302018    5.3167497371
H    2.3136504407    0.1979821551    4.2639120637
H    2.1587893646    -2.4507487012    3.7468611306
H    -0.2952485306    -3.3144456906    4.4920649176
H    -1.6392709308    -1.2083937429    5.4924920314
H    -1.5469260354    -2.8820709786    0.5618092625
H    0.7901179465    -3.6418400473    1.6511639597
H    2.5748553256    -1.6366872415    1.3059163769
H    1.3345959668    0.3667232617    -0.0064223728
H    -1.2099412208    -0.3805070758    -0.4575053197
H    -5.5136474058    -1.9002373006    1.1299073022
H    -3.1667697845    -1.4731511058    -0.1108650056
H    -2.8670954365    1.1954321166    -0.4696181768
H    -5.054005245    2.4207347939    0.5192795667
H    -6.694645143    0.505722889    1.5151464007
H    -6.2468074265    -0.7021348708    4.2153615145
H    -6.2806395647    1.9392526391    3.6405161526
H    -3.9007595964    2.9895694338    4.3650175666
H    -2.3976710389    0.9996489169    5.3900312076
H    -3.8654081168    -1.2939859259    5.3119076211
H    -2.2652808573    -1.1330228339    2.6950916281
73
C29H40Si2Zr2 --> ZrCCCHZr TS1 @ B3LYP-GD3BJ def2tzvp
C    -0.0044698593    -0.2903505274    0.0030626168
C    1.5525214815    -2.3469180714    0.4978630249
C    0.9332748657    -1.1064260437    0.385304416
C    0.1526932759    2.3777298679    -1.4587529371
C    1.6597354543    -4.9394041824    2.0940744277
H    1.2159545868    2.2159363425    -1.6406732163
H    0.7097749628    -5.20546741    1.634120436
H    -0.0188834395    3.4539936446    -1.3757707329
H    1.697544567    -5.3832733929    3.0917138218
H    -0.3837333035    2.0258975103    -2.3422623887
H    2.4485053464    -5.4073422585    1.5001519238
C    -2.3223358403    1.6481928411    0.1534660706
C    3.7343562431    -2.9095254748    2.776888848
H    -2.6201139039    2.6995798706    0.15334753
H    4.4730204594    -3.222238444    2.0413320126
H    -2.7270892561    1.1869938737    1.056371267
H    3.8445735515    -3.5607385629    3.6489824137
H    -2.7861004861    1.1656444439    -0.7087911768
H    3.9785777069    -1.8990111477    3.1004370418
C    0.2545146783    2.3029941355    1.6291532958
C    0.9577311527    -2.2444342531    3.5611834887
H    -0.133840928    1.8120487636    2.5246877493
H    1.0121752722    -1.1601957995    3.4358951785
H    -0.0280940274    3.3577529973    1.6788478744
H    1.3924680641    -2.4886133274    4.5335109046
H    1.3429931381    2.2476676895    1.6716515278
H    -0.0943341608    -2.5169542221    3.5885726641
C    3.462407552    0.9374665676    0.0888331845
C    -1.5951261589    -3.4820015719    1.5608457338
H    2.5620904882    1.5156171786    -0.0004914817
H    -0.9117989466    -3.958487143    2.2383104266
C    3.8194803979    0.1248374519    1.1780598569
C    -2.0213463884    -2.144467389    1.6112341656
H    3.2423545732    -0.0064999185    2.0766950491
H    -1.6867681392    -1.3970144446    2.3096859145
C    5.0471189457    -0.5085656766    0.8632467276
C    -2.9263004742    -1.9311550189    0.5447553101
H    5.6007878866    -1.1742848135    1.5026728246
H    -3.4398164798    -1.011960529    0.3228794328
C    5.4599181185    -0.0421511564    -0.4089249533
C    -3.0750304943    -3.1605037229    -0.1413526716
H    6.3640169268    -0.3244727798    -0.9212864932
H    -3.7172942658    -3.3335028968    -0.9878126434
C    4.4739381063    0.8354622337    -0.8951562625
C    -2.2349620644    -4.1156998304    0.4679436857
H    4.481971606    1.3417926107    -1.8449821717
H    -2.1227839329    -5.1479206595    0.1794577028
C    5.328626369    -3.1026217293    -1.1258444935
C    -1.9145007414    -2.0622662789    -2.8540808106
H    6.2364193029    -2.9344584077    -0.5708453622
H    -2.937785312    -1.7238704052    -2.8362370479
C    5.0091653254    -2.5556153903    -2.3880735929
C    -1.4818123275    -3.4105896862    -2.8330702574
H    5.6268088758    -1.8919860423    -2.9703949473
H    -2.1171512254    -4.2799975209    -2.7879036648
C    3.7350134288    -3.0424691993    -2.7653500269
C    -0.0745491652    -3.4204791953    -2.8524211693
H    3.2238131921    -2.8170071861    -3.6850396427
H    0.5439700789    -4.3006694075    -2.8815588621
C    3.2617422834    -3.8695086365    -1.7284802819
C    0.3654079704    -2.0706411831    -2.8903251302
H    2.3119197747    -4.3721837464    -1.6901907984
H    1.3792136809    -1.7152651471    -2.9378566682
C    4.2433817602    -3.9014265792    -0.7109364556
C    -0.774271787    -1.2366715303    -2.8985042876
H    4.1809631381    -4.4604944815    0.2065722814
H    -0.7681899474    -0.1619427679    -2.9349647015
Si    -0.4528599933    1.4838843993    0.0855392254
Si    1.946062298    -3.0817381384    2.1954144812
Zr    -0.7037674032    -2.359165592    -0.6115201302
Zr    3.3821878495    -1.501511439    -0.7488255243
H    0.919393173    -3.3601899102    -0.0682382313
H    2.8449243128    -0.6263523231    -2.2620583208
73
C29H40Si2Zr2 --> ZrCCCHZr Int1 @ B3LYP-GD3BJ def2tzvp
C    -0.8717053087    1.3438363039    0.2764766127
C    0.0749792174    -1.0094924878    -0.3097559758
C    0.1209047631    0.4628159736    0.1297540683
C    -0.2439754324    3.9523663183    -1.1020682994
C    -0.8836584097    -3.8702784048    -0.7059724015
H    0.7648645858    3.6039533456    -1.3271308143
H    -1.913861619    -3.6519635044    -0.4242192699
H    -0.2276462085    5.0431551607    -1.0392523581
H    -0.6926784646    -4.9276497393    -0.5006240767
H    -0.8957694518    3.6743756304    -1.9333507544
H    -0.8036445753    -3.7313098098    -1.7869694181
C    -2.5750938527    3.7726084335    0.8782704332
C    2.0020304658    -3.4800287566    -0.4876179846
H    -2.6048280229    4.8633152727    0.9387314551
H    2.0237917714    -3.3915650029    -1.5757035759
H    -2.9355130692    3.3819332447    1.8323528364
H    2.0598054667    -4.5463628355    -0.250830444
H    -3.2837646129    3.4620340626    0.1082756535
H    2.8998303492    -3.0019211494    -0.1020419164
C    0.2737047481    3.7143095028    1.9306643374
C    0.2717060397    -3.1937621689    2.0317742237
H    0.0420778154    3.1582761754    2.8420492238
H    0.6171301968    -2.3981601396    2.6881629498
H    0.139146985    4.7780751107    2.1426470108
H    0.8893331542    -4.0733910895    2.2303707044
H    1.3184282544    3.5388626436    1.6785037494
H    -0.7469581827    -3.4453540372    2.3235800327
C    2.2461322004    -0.0525161118    2.4461227474
C    -3.0100958297    -1.9364202559    1.6649093687
H    1.2730613545    -0.0760714268    2.9066685805
H    -2.8059749681    -2.9890529524    1.5688572655
C    2.9636237863    -1.165650945    1.9365422321
C    -2.2031447788    -0.9813277229    2.3334655625
H    2.6591513186    -2.1937639484    1.9807874796
H    -1.2665985346    -1.1729765734    2.8244526705
C    4.1854199072    -0.6957010405    1.4134325163
C    -2.8492863408    0.268010964    2.2554429985
H    4.9527212311    -1.2999272566    0.9571119535
H    -2.4856518885    1.192856737    2.6664880887
C    4.2286970876    0.7050655538    1.6025189359
C    -4.0436785876    0.0965586999    1.5248796232
H    5.0273327656    1.363450613    1.302198119
H    -4.749882556    0.8739934713    1.2821739091
C    3.0374663854    1.0987158794    2.2501602652
C    -4.1500703962    -1.2700196448    1.1725201936
H    2.7753764709    2.1014489795    2.5349635062
H    -4.9533898248    -1.7201831267    0.6129244807
C    3.7798422445    -0.6394340051    -1.9836173149
C    -4.0516797834    0.1632750714    -1.7503391027
H    4.3388647189    -1.5470830452    -1.8264205112
H    -5.0209280561    0.3622162283    -1.3244890836
C    4.2375345175    0.6821998615    -1.7444765134
C    -3.5546008157    -1.1069553463    -2.1243635694
H    5.2051073378    0.9545049385    -1.3559009782
H    -4.0745200828    -2.0470020067    -2.0355362632
C    3.2088716739    1.576218985    -2.1027319561
C    -2.2578428389    -0.9222114529    -2.6564762467
H    3.2510464994    2.6492324983    -2.0429616905
H    -1.6160419684    -1.7018263886    -3.031680715
C    2.1094989059    0.8124271236    -2.5641981497
C    -1.9528724477    0.4515805161    -2.5986862091
H    1.1710964191    1.210908994    -2.9098443149
H    -1.0251459142    0.9099221234    -2.8953392664
C    2.473729389    -0.5518825508    -2.5076199199
C    -3.0582483958    1.1267559274    -2.0338892117
H    1.8632941089    -1.3853862477    -2.8104693198
H    -3.1344105812    2.1875338791    -1.8676408763
Si    -0.8260716065    3.1743702729    0.5070239269
Si    0.3780843477    -2.7825651251    0.1934402979
Zr    -2.1387216971    -0.3340765799    -0.1387970293
Zr    2.361500086    0.2686665236    -0.0729368018
H    0.1432300461    -1.0382373916    -1.3992394951
H    2.142446488    2.0667812512    0.1050238158
73
C29H40Si2Zr2 --> ZrCCCHZr TS2 @ B3LYP-GD3BJ def2tzvp
C    -0.6114729563    -0.0114138461    -0.0002706212
C    -0.2349215377    -2.4229250361    -0.5886897763
C    0.2882502608    -1.0078958373    -0.1968994286
C    -0.0302296405    3.186280413    0.4772573144
C    -1.2026076713    -5.1324423819    0.4678211564
H    -0.1330938459    3.4425000947    -0.5798358198
H    -2.1667434817    -5.0000150557    -0.0187277112
H    1.0252913967    3.2215359866    0.7341930738
H    -1.3449280661    -5.7678589437    1.3457981657
H    -0.5347508073    3.9737181077    1.0439522797
H    -0.5608227315    -5.6826722047    -0.2264056933
C    -2.7229376377    2.0738092141    0.6886671763
C    1.2817624522    -4.088350118    1.717008844
H    -2.8898374475    3.0502571777    1.1500492094
H    1.8615455002    -4.7930066235    1.1231147803
H    -3.4237692976    1.3738953377    1.1382881772
H    1.0205445259    -4.5901857796    2.6534282021
H    -2.9756454473    2.1616413874    -0.3701930366
H    1.9149795077    -3.2387026263    1.9744835215
C    -0.6397495525    1.2349591669    2.7481024775
C    -1.1251674265    -2.5979415563    2.3917635559
H    -1.2738551328    0.4177400763    3.0949740169
H    -1.7206745398    -1.7397625358    2.0984648623
H    -0.876293063    2.1218369892    3.341366959
H    -0.3252177604    -2.2290877666    3.0364363675
H    0.3934828697    0.9530679291    2.9611221644
H    -1.7488722641    -3.2643626981    2.9928322328
C    2.6279400408    1.0805799397    0.4872883511
C    -3.4999046152    -2.6001176439    0.2877994893
H    1.9578053714    1.108084091    1.327270712
H    -3.0759817137    -3.2802695926    0.998558529
C    3.9283102987    0.5236587461    0.4855037462
C    -3.7865791387    -1.2435638413    0.5158293186
H    4.4349957759    0.091668429    1.3334686225
H    -3.6012020186    -0.7050711011    1.4278893056
C    4.4627750223    0.6793457036    -0.8178806046
C    -4.3924635187    -0.7245329157    -0.6537026626
H    5.443312051    0.3765411816    -1.141484511
H    -4.7367068877    0.2864488644    -0.7962965136
C    3.4877081903    1.2976253015    -1.6218556224
C    -4.4974009456    -1.7805808343    -1.5870618106
H    3.5837903973    1.5413305502    -2.6658566229
H    -4.9261644845    -1.7161082599    -2.5719923054
C    2.3555331104    1.5450422501    -0.8146967868
C    -3.9179087764    -2.9307309841    -1.0205758085
H    1.4342951085    1.9784778567    -1.1521462491
H    -3.8368470013    -3.898401205    -1.4892191965
C    3.7846308143    -3.0875236362    -0.1840976915
C    -2.8258143809    -0.176626442    -3.5621568278
H    3.8000162836    -3.334580121    0.8630081833
H    -3.8831024431    -0.0099218764    -3.6739835906
C    4.7670921826    -2.3438787777    -0.8753750645
C    -2.1304980218    -1.3604297094    -3.8764596021
H    5.6323326542    -1.8852092919    -0.4278954163
H    -2.5620460984    -2.2633678332    -4.2784782411
C    4.4033162117    -2.2873342937    -2.2314455918
C    -0.7559192614    -1.1485449672    -3.5876494843
H    4.9250081274    -1.7568167101    -3.0114282536
H    0.0481832514    -1.8480909007    -3.7404360952
C    3.2062087638    -3.0272795403    -2.395138345
C    -0.6190322832    0.1624733521    -3.0941174015
H    2.685840404    -3.1832423532    -3.324982524
H    0.3039011949    0.6092154589    -2.7775994314
C    2.8382347269    -3.5371286005    -1.1364234563
C    -1.8976725912    0.7549674483    -3.0447879702
H    1.9947369402    -4.1680050269    -0.9343183034
H    -2.1214166065    1.7543532744    -2.7075641147
Si    -0.9180545799    1.5696665953    0.9129168485
Si    -0.3451342304    -3.5168787515    0.9346470294
Zr    -1.9649924079    -1.2038889936    -1.3261533832
Zr    2.546597783    -0.9733227946    -0.9560862978
H    0.3656909934    -2.9060287279    -1.3563868156
H    2.1192343411    -0.6357289176    -2.7028829896
73
C29H40Si2Zr2 --> ZrCCCHZr TS2_2 @ B3LYP-GD3BJ def2tzvp
C      -0.2045926219      0.4012431962      0.0120771005
C      -0.7039753168      2.8523598002      0.9378146397
C      -0.0788901899      1.6268266029      0.4522624111
C      -0.2948304471      -2.4478885866      0.540235745
C      -1.3943604643      5.8070729153      0.8970248571
H      0.7754047915      -2.3225513801      0.3702108793
H      -2.4228704543      5.6525537398      0.570231668
H      -0.5722917702      -3.4616314006      0.2426951795
H      -1.0876733373      6.8074587024      0.5822211636
H      -0.4617292093      -2.3699850488      1.6163511595
H      -1.3929264856      5.7927610754      1.9899901778
C      -3.0236919755      -2.1330976175      -0.4349262239
C      1.5049680681      4.9706942534      0.8800213459
H      -2.8563369601      -3.1116803745      -0.8992189933
H      1.5096368461      5.0049052553      1.972237956
H      -3.8237212218      -1.6381816914      -0.981704499
H      1.8134661276      5.9536378266      0.5138900399
H      -3.3703973124      -2.3115561705      0.5827987511
H      2.2601985629      4.2427108421      0.5740583324
C      -0.7812336145      -1.2854295423      -2.2627694267
C      -0.1382989814      4.544017709      -1.646100868
H      -1.0918781552      -0.4090537343      -2.8330533678
H      0.3168105539      3.6343148238      -2.039460937
H      -1.1883077282      -2.1696254473      -2.7584547869
H      0.4722649638      5.3876423378      -1.9767263934
H      0.3069359967      -1.3384577653      -2.318673969
H      -1.1198379934      4.650133235      -2.1065413108
C      2.1945147081      1.2078099552      -2.0570425032
C      -3.2511087806      3.1424329355      -0.9945389879
H      1.2447523284      1.212926543      -2.5648565152
H      -2.9305252682      4.1589853966      -0.8696213009
C      2.9085817732      2.34308541      -1.6170639038
C      -2.6198067088      2.1530442822      -1.7802894685
H      2.6102621846      3.3706801899      -1.7422361415
H      -1.7159930001      2.2776072962      -2.3511868041
C      4.090259139      1.8989068076      -0.9818228835
C      -3.3845299001      0.9660644448      -1.6904384157
H      4.8445090585      2.5282636226      -0.5374338467
H      -3.2086241692      0.0576860391      -2.2351946768
C      4.1091279264      0.4859808407      -1.0395255915
C      -4.4797324793      1.2227956375      -0.8345780504
H      4.8837035014      -0.1516279542      -0.6457325615
H      -5.2487181148      0.5176935464      -0.5650323657
C      2.9315237328      0.0456206169      -1.6941727078
C      -4.3964139491      2.5683872004      -0.4068926528
H      2.6852700493      -0.9711075007      -1.945853814
H      -5.0903982733      3.0739558535      0.2437135927
C      3.2192280859      1.7870356024      2.5922741967
C      -3.9127428175      0.0422445525      2.2248246659
H      3.6116620258      2.7861629428      2.6844209639
H      -4.6749836434      -0.5881478769      1.7983157109
C      3.9327489689      0.6364474855      2.1650690232
C      -4.0593371442      1.3999236798      2.5852680057
H      4.9591133058      0.6181399097      1.8387357636
H      -4.9564294712      1.9874407422      2.4835489025
C      3.0664615504      -0.4827305286      2.2469263845
C      -2.8251290501      1.8584906088      3.0935692297
H      3.3087949847      -1.5011585621      1.9920642523
H      -2.6208987135      2.8522707313      3.4545977491
C      1.8287448909      -0.0303207265      2.75411086
C      -1.9158776491      0.7737407245      3.0569657544
H      0.9551249402      -0.6425433471      2.9034795386
H      -0.8892284417      0.7975211807      3.3783771597
C      1.9179236756      1.3590431676      2.9655988917
C      -2.5881183088      -0.3503224397      2.5254780787
H      1.131370802      1.9977204265      3.3320493901
H      -2.180919347      -1.3385186308      2.4126212677
Si      -1.3341181381      -1.20328185      -0.4514034337
Si      -0.2059985052      4.5078997355      0.2342312267
Zr      -2.4147897011      1.3527419094      0.6359438101
Zr      2.1722570215      1.0650072987      0.4553480025
H      -0.5148529981      2.9477195287      2.0102216397
H       0.9444656879      -0.3142720538      0.0428409334
73
C29H40Si2Zr2 --> ZrCCCHZr Int2 @ B3LYP-GD3BJ def2tzvp
C    -1.6726807489    -0.2469552017    -0.0067630606
C    -2.2333283136    -2.7135626838    0.574419148
C    -2.5313633129    -1.2577391686    0.1516062541
C    -1.7345722447    2.2044462205    1.7347964231
C    -0.6226805825    -5.3837526907    0.5735822063
H    -2.5622077341    1.8407136116    2.3465614406
H    0.202749921    -5.0449283654    -0.0490956396
H    -1.7678534978    3.2967945288    1.7529061808
H    -0.7217449355    -6.4644962278    0.431290286
H    -0.8041475756    1.8936745885    2.2107700497
H    -0.3335654355    -5.2265297018    1.6153601418
C    -0.4754255549    2.3679908552    -1.0330815368
C    -3.3339941069    -5.4024267902    1.5795724561
H    -0.4804985401    3.452736963    -0.9019001722
H    -2.999952201    -5.0774799914    2.5693010788
H    -0.5794109308    2.1704244937    -2.1020804655
H    -3.1816774191    -6.4841039313    1.5313908904
H    0.5009718538    1.9960306678    -0.7167422529
H    -4.3955337557    -5.1884522951    1.4879689283
C    -3.4973436262    2.2223250096    -0.7316575197
C    -2.8620665662    -5.1225200906    -1.4670696982
H    -3.587989194    2.053384325    -1.8053597618
H    -3.9338356238    -4.9791116569    -1.5896397144
H    -3.5719105997    3.2990946893    -0.558636445
H    -2.6460601902    -6.1888924044    -1.5711614782
H    -4.3451122531    1.7434330862    -0.2438764957
H    -2.3514113787    -4.6050311093    -2.2791251154
C    -4.7639009454    -2.0488023362    2.7036789467
C    0.1900680843    -3.223967818    -1.9970967269
H    -4.1169327344    -2.7602728253    3.1884734988
H    -0.1707375964    -4.2361137635    -2.0221939418
C    -4.4509402226    -0.7047700859    2.4028028333
C    -0.5207824569    -2.081833976    -2.416865054
H    -3.523385672    -0.2058961476    2.6210152712
H    -1.5349782931    -2.0631540388    -2.7764903465
C    -5.565241743    -0.1363901993    1.7456746359
C    0.3141483956    -0.9568427964    -2.2473561053
H    -5.6471998834    0.8816068353    1.4028682241
H    0.0596845811    0.0616516578    -2.4781150919
C    -6.5743205719    -1.1285283128    1.6632598265
C    1.5438120722    -1.4065032018    -1.7195892257
H    -7.5525452074    -0.9995343821    1.2306049591
H    2.3941100812    -0.7856338526    -1.4901860227
C    -6.0782919394    -2.3104431636    2.2527873708
C    1.4674849555    -2.8090017102    -1.5568380372
H    -6.6012164664    -3.246920194    2.3403062508
H    2.247225044    -3.4501268827    -1.1787673807
C    -5.715394575    -0.4369689737    -1.6426731396
C    1.9639208591    -1.3717786893    1.4655455601
H    -6.0247947098    0.5605887351    -1.3800053914
H    2.877033226    -1.2131969609    0.9167705711
C    -6.5204800385    -1.6048919196    -1.5806782726
C    1.4711028766    -2.6197886607    1.9075181962
H    -7.5450547929    -1.6519491621    -1.2506825868
H    1.9373555985    -3.5795433469    1.7556878768
C    -5.7510245114    -2.6925156238    -2.0401122587
C    0.263733064    -2.3821650418    2.606236122
H    -6.0799130675    -3.7138533669    -2.1159622055
H    -0.3519612547    -3.1336139754    3.0713278502
C    -4.4689435191    -2.2023958023    -2.3767292757
C    0.0045502701    -0.9990807619    2.5779806395
H    -3.6520654908    -2.7936016585    -2.7507017737
H    -0.8561578801    -0.5065043396    2.997589192
C    -4.4519655945    -0.8081755471    -2.1470678661
C    1.0513138817    -0.3695485257    1.8639379569
H    -3.6154017294    -0.1540221971    -2.309525144
H    1.1480942728    0.6868095303    1.6759076788
Si    -1.8678338298    1.5827588681    -0.0401987267
Si    -2.3091118945    -4.5618771457    0.2382424634
Zr    -0.1789254303    -1.7984552858    0.1337192846
Zr    -4.6929923182    -1.8833393887    0.1508899863
H    -2.2732870094    -2.7013086498    1.6676004839
H    -5.0752134778    -3.6739559767    0.2149417666
73
C29H40Si2Zr2 --> ZrCCCHZr Int2_2 @ B3LYP-GD3BJ def2tzvp
C    -0.0797834742    0.2734687689    0.0311680352
C    -1.1633733884    2.4960168492    0.9089451739
C    -0.1729972171    1.762098197    0.14476717
C    0.317780797    -0.5528518733    2.997419727
C    -3.0891121546    4.8256938583    1.336587949
H    0.4373724676    0.5261733279    3.0847761892
H    -3.7320793806    4.5324702085    0.5066903249
H    1.1033001516    -1.0308315353    3.5869946007
H    -3.1841841409    5.9052772761    1.4783210738
H    -0.6351278656    -0.8128022639    3.4607097615
H    -3.4795787521    4.3442385285    2.2371151586
C    -0.6406698638    -2.6756364981    0.9537884314
C    -0.3918142468    4.9889200676    2.6014240885
H    -0.09105824    -3.5240470145    1.3699362202
H    -0.6850797552    4.4289201631    3.493335301
H    -0.7951335728    -2.8776333035    -0.1089273801
H    -0.6587660057    6.0357749673    2.7716201481
H    -1.6151700053    -2.6451009696    1.4366452163
H    0.6938646343    4.9373398959    2.5219775763
C    2.1304104631    -1.7397145115    0.7964284021
C    -0.5784615284    5.2499553494    -0.4218179629
H    2.1103817526    -2.2815804681    -0.1521457506
H    0.3556146359    4.7890910259    -0.7494375401
H    2.4602375511    -2.4425534661    1.5673152364
H    -0.3638697521    6.287725312    -0.1555946641
H    2.910850329    -0.979594103    0.7186510134
H    -1.256870073    5.2633030813    -1.2746033641
C    1.6194659149    0.3100669863    -2.7257692785
C    -2.9209108464    3.0589538463    -2.0091652068
H    0.8142239783    -0.3912059108    -2.8605727372
H    -3.1636355941    4.0002102143    -1.5502435756
C    1.5661199882    1.7004286691    -2.9470776925
C    -1.6398576898    2.6534538989    -2.452734292
H    0.7285811337    2.2569785183    -3.3206199553
H    -0.7380212221    3.2186450812    -2.32611603
C    2.843558249    2.2385334483    -2.6427275493
C    -1.7614158484    1.374187741    -3.035040886
H    3.1290054812    3.2742173307    -2.7360156452
H    -0.9740417105    0.7915607912    -3.4789023544
C    3.6913548498    1.1695933034    -2.278021034
C    -3.1236039716    0.9945234279    -2.9704324904
H    4.7249280798    1.2521686654    -1.9850553433
H    -3.5349106167    0.0660441689    -3.3323610378
C    2.9323164357    -0.0151615664    -2.3007763682
C    -3.8386705619    2.0383233638    -2.3585983271
H    3.2894677214    -1.0017258377    -2.0514941017
H    -4.8980922032    2.0519895174    -2.1691113165
C    3.7659781951    2.9590145442    0.413954261
C    -3.5255683956    -0.9724211143    0.3369686651
H    4.3781231588    3.4463398766    -0.326583227
H    -3.1974726504    -1.9439342716    0.0103032442
C    3.9937766104    1.6855758118    0.9679457708
C    -4.5193804793    -0.1885145006    -0.2764533732
H    4.8262797945    1.0355481364    0.7513284726
H    -5.0572935295    -0.4437681275    -1.1742001177
C    2.9545020753    1.4292422225    1.9059426277
C    -4.6658544218    1.0046921506    0.4705786406
H    2.8632737722    0.5542194075    2.5256973411
H    -5.3444966093    1.8137378376    0.2562705888
C    2.0881044055    2.534590792    1.9110965513
C    -3.7840636699    0.9413115134    1.5680737407
H    1.1933732794    2.6381624696    2.4963924352
H    -3.6725591126    1.695764993    2.3273129539
C    2.5699938068    3.4737713774    0.9693319949
C    -3.0758388439    -0.2725647385    1.4890522884
H    2.1245412738    4.427911993    0.7434115377
H    -2.3362835873    -0.608964918    2.1910797163
Si    0.3775291972    -1.107739128    1.1948563669
Si    -1.2874051832    4.3327434666    1.0670320617
Zr    -2.2798416666    1.0968136377    -0.5331311452
Zr    1.8540419277    1.439817958    -0.4213928883
H    -1.4422495999    2.0276823508    1.8598829304
H    -0.5188325601    -0.1891670975    -0.925047352
73
C29H40Si2Zr2 --> ZrCCCHZr TS3 @ B3LYP-GD3BJ def2tzvp
C    -0.7540139031    -0.3187167951    -0.0003482947
C    -1.2383355363    -2.873292891    0.649100165
C    -1.4554586253    -1.431882721    0.1962794023
C    -1.5162910668    2.0497206175    1.6913354919
C    1.3507264918    -5.2302631674    0.816161314
H    -2.3527474757    1.5172542237    2.1460070278
H    2.1473477927    -4.8278343252    0.1970102999
H    -1.7470223767    3.1177271952    1.7130652164
H    1.3516173741    -6.3220001459    0.7139851579
H    -0.6363746678    1.8871286365    2.3163349267
H    1.5827968369    -5.0037097534    1.8564056467
C    0.2107530586    2.4418507705    -0.7990004649
C    -1.4483765579    -5.5646441906    1.6315566991
H    0.0307326933    3.5162056934    -0.7139129563
H    -1.1894338948    -5.2734207135    2.6528650959
H    0.3571987484    2.2174478195    -1.8574952394
H    -1.2711086409    -6.6390715254    1.5457964139
H    1.1445460204    2.2127770414    -0.2824097502
H    -2.5154253192    -5.3846453032    1.4887822571
C    -2.7589311548    1.8238131753    -1.0974239105
C    -0.850595311    -5.2968161042    -1.3284662248
H    -2.5985766498    1.5938640606    -2.1525775414
H    -1.9336283311    -5.2816934472    -1.4519892755
H    -3.0258399148    2.8816698848    -1.0250953143
H    -0.5251980775    -6.3376643762    -1.4002857847
H    -3.6055971601    1.2279974261    -0.7504667919
H    -0.4061776158    -4.7552160178    -2.1604159368
C    -3.6448465091    -1.1760230322    2.4917297738
C    1.7477472738    -3.0272509645    -1.8861382033
H    -2.7211697114    -0.7801188051    2.8797108094
H    1.7489959995    -4.1024427209    -1.8799884166
C    -4.6564016452    -0.4259849219    1.8252643659
C    0.7105362645    -2.1882332234    -2.3702912833
H    -4.6643039046    0.6390933106    1.6650049366
H    -0.2473443616    -2.507928108    -2.7423741614
C    -5.7011364172    -1.3283795073    1.5059294257
C    1.1503939235    -0.8515376791    -2.2951070706
H    -6.6159242454    -1.0763843019    0.9939350904
H    0.5878768103    0.0169585455    -2.5874461619
C    -5.3352033928    -2.6189300176    1.9567310621
C    2.449976352    -0.851775612    -1.7473429704
H    -5.9145361479    -3.5205957785    1.8393712503
H    3.0511507471    0.0219016469    -1.5547659657
C    -4.0702116166    -2.5256833933    2.5702106119
C    2.8238013551    -2.19542202    -1.5025689439
H    -3.5294354324    -3.3412988233    3.0216491446
H    3.763605897    -2.5269918999    -1.0919685578
C    -4.9554725436    -1.3477254019    -1.9581039677
C    2.9093049686    -0.8741712547    1.496880936
H    -5.546290011    -0.4464449083    -1.977062042
H    3.7871849066    -0.5438480846    0.9667834731
C    -5.3922364438    -2.6314344764    -1.5338366772
C    2.6532207182    -2.1935305378    1.9285304552
H    -6.3778771835    -2.8721375131    -1.1700602031
H    3.2974821914    -3.0450848436    1.7869174824
C    -4.3116451054    -3.5461488423    -1.6723938976
C    1.4024161127    -2.1958274726    2.5925010067
H    -4.3479662784    -4.6093137095    -1.5089389519
H    0.9368948133    -3.0479349364    3.0596890016
C    -3.2182321838    -2.8084195451    -2.2065686024
C    0.8895769059    -0.8831313928    2.5617174255
H    -2.244449794    -3.2066711367    -2.4279293957
H    -0.0579412126    -0.5624933343    2.960952699
C    -3.616459687    -1.4697703415    -2.3840000544
C    1.8136073041    -0.0616861019    1.8712061467
H    -2.989228721    -0.6689853328    -2.7372112725
H    1.7172723822    0.9962336916    1.6973130466
Si    -1.2229808411    1.4636198718    -0.0744438746
Si    -0.3897218138    -4.6371449749    0.3672243337
Zr    0.9307856408    -1.6695818351    0.1195200575
Zr    -3.6868427236    -1.9445751708    0.1253731596
H    -1.2317922202    -2.8465251131    1.7418430888
H    -2.3199691364    -3.419264695    0.4785382622
73
C29H40Si2Zr2 --> ZrCCCHZr TS3_3 @ B3LYP-GD3BJ def2tzvp
C      -0.9804044664      0.3454131793      -0.0567651362
C      0.092925428      2.5231140272      0.2315576912
C      -1.0784871767      1.8026342472      0.5996064672
C      -1.4124736145      0.8197249795      -3.1109625395
C      2.2217537097      4.7671481099      0.5280231282
H      -2.311587624      1.4354029934      -3.2479001014
H      2.7731117194      4.1386270816      1.2440987816
H      -1.2306556638      0.2826260729      -4.0560595278
H      2.3587431239      5.8214792377      0.8212681571
H      -0.5672979763      1.5047290239      -2.9399670363
H      2.6888955616      4.638652416      -0.4610923194
C      -0.4635545115      -1.9141879468      -2.009406273
C      -0.3849044645      5.4536944542      -0.8316196364
H      -0.910930734      -2.5394357308      -2.7997509024
H      -0.0454007118      5.1435068689      -1.83414057
H      -0.3708630647      -2.5333138033      -1.1025473037
H      -0.0652518747      6.4990726699      -0.6815613395
H      0.5467728802      -1.6330572115      -2.3337293893
H      -1.4847251666      5.4395658696      -0.8335123049
C      -3.3215108374      -1.1759085319      -1.686922129
C      -0.335955702      4.8240525108      2.1960730273
H      -3.352356965      -2.033503835      -0.9960500406
H      -1.364686901      4.4509407373      2.3187440521
H      -3.5444851003      -1.5554184681      -2.7001586794
H      -0.3429545175      5.9184229937      2.331949074
H      -4.1380563069      -0.4938458447      -1.4088742719
H      0.265645254      4.3877725032      3.0092759301
C      -3.083606048      -0.761012084      2.2272739767
C      1.7951815423      1.7080856199      3.0645755293
H      -2.3536478101      -1.5400916857      2.0152526486
H      2.0893466315      2.7513573326      3.1520256262
C      -2.8913206944      0.3539259799      3.0706063683
C      0.4743090893      1.2029156041      3.1628397666
H      -2.0007170869      0.5837753125      3.644469297
H      -0.4183402446      1.8103955696      3.2644603755
C      -4.085182586      1.1288249953      3.0501771766
C      0.528476423      -0.2082663103      3.0251694663
H      -4.2622018281      2.041613609      3.6175626723
H      -0.3154144846      -0.8931724868      3.0637978799
C      -5.0331631724      0.4470943227      2.2384379121
C      1.889747167      -0.5871622278      2.8778206469
H      -6.05019557      0.7752143058      2.0335733171
H      2.2632336394      -1.6036369675      2.7628960824
C      -4.410444508      -0.7021657085      1.7036029549
C      2.6700892282      0.5941666405      2.9065606995
H      -4.8720204103      -1.4318841972      1.0404290766
H      3.7541131566      0.6467791401      2.8357697631
C      -4.7957633113      3.2541098067      0.59138461
C      2.6950562776      -0.5838913692      -0.8729257677
H      -5.3440609499      3.5258836731      1.4916278024
H      2.4656282281      -1.6393573515      -1.0057808084
C      -5.2114868435      2.32387064      -0.3838967142
C      3.6177945527      -0.0436906207      0.0555395327
H      -6.1409333488      1.7572640126      -0.3804141385
H      4.1973597733      -0.6127938913      0.7781281999
C      -4.1976669674      2.2560022456      -1.385064925
C      3.6373396722      1.3705667232      -0.1121023171
H      -4.2450097479      1.6599505758      -2.2932712619
H      4.235193746      2.0779665094      0.4604363422
C      -3.1584262534      3.150618659      -1.0231905246
C      2.7586159317      1.6989854772      -1.1701409796
H      -2.2448170233      3.3403582519      -1.578548072
H      2.5427123109      2.6961999885      -1.5410718223
C      -3.5170158202      3.754447281      0.2148237021
C      2.1675463242      0.4990712664      -1.6364546965
H      -2.934921207      4.4977087996      0.7526349553
H      1.4603748608      0.4236889459      -2.457826078
Si      -1.5757380737      -0.4197942073      -1.6944506333
Si      0.3763223236      4.3338214579      0.5032882956
Zr      1.3051092007      0.784051581      0.7541750408
Zr      -3.1008009637      1.3222380949      0.7041030148
H      -0.0557784031      1.1828236735      -0.6703944553
H      -0.6727478693      -0.5309699313      0.5807266545
73
C29H40Si2Zr2 --> ZrCCCHZr Int3 @ B3LYP-GD3BJ def2tzvp
C    -0.1001793382    -0.0923637097    -0.0004514357
C    0.277412819    -2.6093013077    -0.2742446084
C    0.6469464326    -1.1754515382    -0.0462983752
C    1.0324671018    2.2788379664    -1.5854199149
C    -4.4070787036    -4.4597959847    -0.2883218056
H    1.6925063037    1.5772530009    -2.0968684913
H    -4.9059902828    -4.1447776495    0.6312586686
H    1.5638037904    3.2294777094    -1.4894335398
H    -4.5521288509    -5.5400994393    -0.3836689115
H    0.1722930346    2.4551009267    -2.2335787948
H    -4.9366644601    -3.9849823069    -1.1171755046
C    -0.796838513    2.794045423    0.7848047891
C    -1.8529421661    -4.8491355486    -1.8635441407
H    -0.4480629987    3.8294141573    0.7740153971
H    -2.1175724456    -4.3167586463    -2.7794291487
H    -1.0773580852    2.5498850729    1.8108172776
H    -2.2358502329    -5.8699685301    -1.9549964345
H    -1.6986008382    2.73986538    0.1711643968
H    -0.7634125106    -4.9180651138    -1.8273924674
C    2.0480344847    1.7472436821    1.2291568803
C    -1.8254656084    -5.165839144    1.0869061682
H    1.8401093309    1.3763369954    2.2347861693
H    -0.7327305132    -5.1731868085    1.0768493275
H    2.3980885787    2.7787385517    1.3166553777
H    -2.1513347489    -6.1963726736    0.9161809763
H    2.8650519905    1.1509853255    0.8189788766
H    -2.1432141776    -4.8880618454    2.093787056
C    2.4339514882    -1.3688768122    -2.4795047509
C    -3.1538793275    -2.1556206113    2.1293547024
H    1.5300257171    -0.8796179478    -2.7990752687
H    -3.5516643503    -3.1515166097    2.1865079756
C    3.5299730707    -0.7408494059    -1.8518853751
C    -1.8452083007    -1.757213958    2.5022382919
H    3.6144495638    0.3112985393    -1.6329094005
H    -1.0556030348    -2.4147756899    2.8267124794
C    4.4932163949    -1.7334246915    -1.5535867386
C    -1.7636675493    -0.3562897915    2.3827666261
H    5.4503077929    -1.5656015872    -1.0871466122
H    -0.8973459305    0.2437904058    2.5960882246
C    3.9865021611    -2.9841641242    -1.9912678881
C    -3.0014666472    0.117079347    1.896904681
H    4.5008690996    -3.9306763884    -1.9390422396
H    -3.2545277371    1.146533688    1.709082078
C    2.7086309901    -2.7504156204    -2.5696545312
C    -3.8666265946    -0.999280198    1.7571619591
H    2.0627974918    -3.4961028616    -3.0048284506
H    -4.8951941327    -0.9686739304    1.4404846766
C    3.6130970454    -1.4985054256    2.0829759452
C    -3.3679790598    0.425956562    -1.3650345969
H    4.0156261211    -0.4992124124    2.1215382231
H    -3.6900774243    1.3332778611    -0.8820634618
C    4.3204028508    -2.6647432661    1.7081284678
C    -4.0963099176    -0.7914372334    -1.4327101163
H    5.3547794895    -2.7103169523    1.4080316587
H    -5.0707870018    -0.9765456741    -1.0141677167
C    3.4300153049    -3.7585397707    1.7820361521
C    -3.3341760524    -1.7140221731    -2.1784637093
H    3.6725558338    -4.787876656    1.5672130776
H    -3.6399533279    -2.7045072849    -2.4590569682
C    2.1714924016    -3.2685323264    2.2185412279
C    -2.1296500784    -1.075597366    -2.5598997782
H    1.2922227183    -3.8632802861    2.4010269476
H    -1.3302982583    -1.5246730714    -3.1269387084
C    2.2884210286    -1.8689255917    2.4061458134
C    -2.1651127946    0.2506995155    -2.0791241815
H    1.5079707375    -1.2049992452    2.7330216448
H    -1.4021162703    0.9920025738    -2.2249094668
Si    0.5284233134    1.6371511636    0.1177566376
Si    -2.5440818964    -4.0287928646    -0.277966864
Zr    -2.068043185    -1.2454788363    -0.0045646853
Zr    2.5434985271    -2.3123134485    -0.084993219
H    -0.0167002227    -2.9408296182    -1.2616226953
H    -0.037303241    -3.2530454401    0.5342641447
72
C27H40BNSiZr2 --> ZrCCSiMe3ZrH_DMAB_Int1 @ B3LYP-GD3BJ def2tzvp
C      -1.0857500729      0.3045776009      0.0883060192
C      -1.3692536915      -1.0412258621      0.4032589364
C      -2.6022268113      -1.0841234306      1.0981119974
C      -3.0807617884      0.2394916546      1.2016536344
C      -2.1360930775      1.1021740363      0.5949808553
C      -2.5841781591      1.478682004      4.0494958328
C      -2.6863341357      0.149061523      4.5306096076
C      -1.4583547845      -0.180520747      5.1403820663
C      -0.599228425      0.9363015007      5.0368954172
C      -1.2945889271      1.9643661989      4.3609322474
Zr      -0.9948130518      0.1211480383      2.6384221208
C      2.0190275316      -1.125557465      5.269864497
C      2.7694027615      0.0345416817      5.0193213682
C      3.9711269662      -0.3445054638      4.3787322911
C      3.9717963156      -1.7537258887      4.2645578933
C      2.758848926      -2.2395157954      4.7933515483
C      2.9509692608      -3.031036733      1.4566484426
C      3.886413554      -2.0062642136      1.1796117169
C      3.2467733109      -1.0270194928      0.3878567084
C      1.9147880919      -1.4446536209      0.18081336
C      1.7313196604      -2.6805576229      0.841899091
C      3.6738127382      3.4212007909      3.6750942986
C      2.3873684545      4.1020579666      0.9738062759
C      4.8428220308      2.2657032915      1.0961474219
C      2.1440767589      1.3054898713      2.171685889
Si      3.2493866073      2.7578317788      1.9646117921
Zr      2.1367976122      -0.9269764467      2.6842105052
C      0.8903021156      1.0383283648      2.2766412008
H      3.0138015479      4.9911018108      0.8664423212
H      2.1350573779      3.7441750384      -0.0267379727
H      1.4569810687      4.3977920035      1.4631248683
H      4.2937186487      4.3181011563      3.5999819532
H      2.7661664418      3.6854262586      4.2219617221
H      4.2211816462      2.6876049156      4.2690575669
H      5.312899542      1.4117977629      1.5885059751
H      4.6629136834      1.993220726      0.0540164244
H      5.5581551318      3.0916290616      1.0999784724
H      2.4747698451      1.0479814926      5.2268655772
H      4.7584492451      0.3201332949      4.0645843073
H      4.7617469324      -2.3538984554      3.8475485143
H      2.4744163528      -3.2750413342      4.8716554799
H      1.0558713963      -1.1722004538      5.7448847618
H      0.820086416      -3.254158117      0.8692164101
H      3.1357140208      -3.9172095323      2.0410897586
H      4.915809865      -1.9823353316      1.4962287659
H      3.6981287346      -0.1302686388      0.0027781043
H      1.1785638373      -0.9157507884      -0.3920321582
H      -3.071463147      -1.9741263291      1.4819973409
H      -0.774462044      -1.9003941985      0.1548127181
H      -0.2145650682      0.6807806753      -0.41813367
H      -2.203916066      2.1757363979      0.5216930612
H      -4.0031340301      0.5402261297      1.669625867
H      -3.5401668251      -0.5021025621      4.4361127163
H      -3.3592262234      2.0301483651      3.5441207312
H      -0.9073673656      2.9420449271      4.1300607549
H      0.4028407185      1.0059286308      5.4111025849
H      -1.2231929647      -1.1243457726      5.601388769
H      0.2215237704      -1.4902111359      2.9861650648
N      -0.4189859214      -4.0998875215      3.7664920425
H      -0.0096552603      -3.1938178761      3.5063517365
B      -1.859370272      -4.1509045479      3.0174789966
C      -0.563491875      -4.1291004614      5.2350406182
H      -1.0180459861      -5.0765336752      5.5178300874
H      0.4036873091      -4.0219325968      5.7278178108
H      -1.2271152542      -3.3241528527      5.5359327436
C      0.4842338904      -5.1702771516      3.3012544604
H      0.5899461533      -5.1009694399      2.2230797794
H      1.4629318602      -5.0889513178      3.7762197295
H      0.0350151864      -6.1303632719      3.547060847
H      -1.6257618413      -4.0455982173      1.8331247164
H      -2.3536749746      -5.217621274      3.3073087211
H      -2.491568605      -3.211199353      3.4509507751
72
C27H40BNSiZr2 --> ZrCCSiMe3ZrH_DMAB_Int2 @ B3LYP-GD3BJ def2tzvp
C      -1.8640912278      1.1594731639      0.0676025882
C      -2.1393748441      2.3487081765      0.7825084662
C      -3.5194829758      2.6341252367      0.652820882
C      -4.0936226697      1.6341306483      -0.1543447659
C      -3.068176494      0.7247160791      -0.5272818636
C      -2.9794255524      1.6991785097      -3.8563225379
C      -4.2329145851      2.1409580048      -3.3668063029
C      -4.244687444      3.5508860882      -3.3989595432
C      -3.0015125699      3.9832266618      -3.9214587695
C      -2.2270226611      2.8388767262      -4.2145545661
Zr      -2.512166223      2.8916806727      -1.675143555
C      0.3790456677      6.667374266      -3.4871749615
C      0.3282204053      5.3941612528      -4.1172197682
C      1.6020134403      4.7987361158      -3.9967525798
C      2.430843939      5.6792613672      -3.2710979192
C      1.6763424511      6.8410210443      -2.9690735641
C      0.7498598486      6.4077753959      0.3940206369
C      2.0789286808      6.0535294288      0.0766244473
C      2.234455849      4.6636732071      0.3123181767
C      1.006733723      4.1709197428      0.8058118258
C      0.0874291466      5.2331471096      0.8473066785
C      1.833833001      0.0513195652      -3.1640949046
C      2.5306395243      0.7887762483      -0.2611904401
C      3.8795992262      2.2637698491      -2.5697103715
C      0.9023630864      2.6672397888      -1.9534508375
Si      2.2805203407      1.4573692521      -2.0015252794
Zr      0.6247747234      4.9377790054      -1.6374174613
C      -0.365861127      2.7507406827      -1.9198904386
H      3.3311978086      0.0450877055      -0.2419052666
H      2.7971004382      1.5825422845      0.4388519119
H      1.6215474354      0.3102396161      0.1084016939
H      2.6165685951      -0.7104123759      -3.1976961699
H      0.9066446696      -0.4266558057      -2.8411228698
H      1.6791664561      0.4206926671      -4.1801572053
H      3.8063787147      2.6397859997      -3.591628494
H      4.1481159742      3.1026447351      -1.9248437505
H      4.7019484981      1.5449225336      -2.5408249785
H      -0.5200728245      4.9764186223      -4.6279596917
H      1.8828021948      3.8311771535      -4.3725604736
H      3.4608299015      5.5042192393      -3.0052375156
H      2.0276053768      7.7045960122      -2.4296073199
H      -0.4240771208      7.3842010999      -3.4391030086
H      -0.9466556802      5.1759683029      1.1454741876
H      0.3188118794      7.3930374571      0.3369130285
H      2.8487301636      6.7216166077      -0.2708704462
H      3.1378166579      4.0933697435      0.1744354905
H      0.8000188526      3.1417850021      1.0411116895
H      -4.0316004668      3.4837877831      1.0704104039
H      -1.4292896271      2.9268542339      1.3459571049
H      -0.9042736582      0.6822178003      -0.0237354873
H      -3.1911191094      -0.1560327148      -1.1365861756
H      -5.1312091843      1.5738263578      -0.4387560088
H      -5.0357012618      1.5091804944      -3.0249593512
H      -2.656842241      0.6753128375      -3.9538246402
H      -1.2255909862      2.8268907711      -4.6067038532
H      -2.7091365654      5.009566833      -4.0630878584
H      -5.0432899636      4.1888032392      -3.0605660135
H      -1.4154469888      5.1590796105      -1.5548595997
N      -3.4840187187      7.0020933209      -1.1948786834
H      -1.0636442032      5.9178870041      -1.5423348855
B      -3.9208344481      5.7868764246      -0.5533577306
H      -4.9831628335      5.3370856972      -0.8966417212
H      -3.091281793      4.6170476931      -1.0702891743
H      -3.6153779002      5.6814999857      0.6053933999
C      -3.9117169509      7.3841204659      -2.51657061
H      -4.3264253615      8.4012967012      -2.5283654053
H      -3.0831976769      7.3723536499      -3.2425709236
H      -4.6805208364      6.7008929467      -2.8729311427
C      -2.5858524773      7.9518929375      -0.5845078679
H      -2.2911805947      7.6008660414      0.4024691733
H      -1.6737153992      8.1111232063      -1.1787419623
H      -3.0629925448      8.9356207894      -0.4692842314
72
C27H40BNSiZr2 --> ZrCCSiMe3ZrH3_DMAoB_TS1 @ B3LYP-GD3BJ def2tzvp
C      -0.6783398917      -0.5517907893      -0.3643789323
C      -0.8429326562      0.600280562      0.4535083821
C      -2.2270325612      0.9024775375      0.5249699804
C      -2.9210684345      -0.0474204414      -0.2623814784
C      -1.9627134392      -0.9483766195      -0.8139624421
C      -2.0031171326      0.0750049603      -4.0673091602
C      -3.2729153038      0.3807073806      -3.5033731677
C      -3.4286756426      1.7877242659      -3.5048260858
C      -2.2575920761      2.3555169123      -4.0796567369
C      -1.3860034144      1.2957374426      -4.4414774942
Zr      -1.543480231      1.2717159913      -1.8987930823
C      0.8637374913      5.3698690001      -3.733557739
C      0.9167635575      4.1044556308      -4.39192936
C      2.2549811997      3.6398109806      -4.338705429
C      3.022907599      4.5904880949      -3.6228786066
C      2.1633261114      5.6673899959      -3.2629466932
C      1.3949164704      5.0282863993      0.1431448315
C      2.7455570096      4.9046684444      -0.269582161
C      3.1333304531      3.5423668771      -0.1198587836
C      2.0294109145      2.8364928629      0.4210750104
C      0.9530482716      3.737465754      0.5710565822
C      2.994301815      -1.0746619239      -3.6476918024
C      3.7949770459      -0.2909527675      -0.7653623842
C      4.8461291414      1.3463994889      -3.1389609564
C      1.8669439985      1.4281454491      -2.3373222786
Si      3.3704332041      0.3653215669      -2.4867056707
Zr      1.3718990001      3.640895463      -1.944360273
C      0.5889682592      1.3764778752      -2.2526219248
H      4.6487747287      -0.9872623875      -0.8099470596
H      4.0640850077      0.5266221083      -0.0783011988
H      2.9388328138      -0.8301682566      -0.3288720246
H      3.8523014574      -1.7601647742      -3.745726583
H      2.1331494291      -1.6498733008      -3.2707975477
H      2.734527883      -0.7056964386      -4.6531883429
H      4.6813853261      1.7031982087      -4.167764626
H      5.0473686371      2.2255167779      -2.5063834102
H      5.753274989      0.72003624      -3.1451437154
H      0.0877888581      3.6062597518      -4.8846781797
H      2.6199895473      2.7065405031      -4.7570657183
H      4.0860711491      4.5148790177      -3.4002197475
H      2.4505185584      6.5643027214      -2.7185071563
H      -0.0134425513      6.0068154919      -3.6368379879
H      -0.046473039      3.5046712124      0.9338484427
H      0.8098589881      5.9454406627      0.1759172829
H      3.3846893749      5.7102717784      -0.6233152421
H      4.1118130183      3.1232054482      -0.3461376756
H      2.0059714169      1.7685445032      0.6194439996
H      -2.6766938192      1.7357195275      1.0593847314
H      -0.0470091929      1.1420615559      0.9547132849
H      0.2656134826      -1.0331659943      -0.6079454784
H      -2.1786427127      -1.8009649161      -1.4557485062
H      -3.9982197744      -0.0762162727      -0.4181196915
H      -3.9974135803      -0.3408170196      -3.1308465233
H      -1.5809803876      -0.919157952      -4.2051564978
H      -0.4036533013      1.3920840002      -4.895445003
H      -2.0768230838      3.4198000828      -4.2140825987
H      -4.2820754343      2.340733273      -3.1223682197
H      -0.681722406      3.6344473003      -1.7788630731
N      -3.3997565893      5.0569685744      -1.3756307229
H      -0.3925347904      4.4391130814      -1.7405650529
B      -3.1901402167      3.9064418636      -0.5265016805
H      -4.1489017539      3.1718039642      -0.3706950765
H      -2.294611255      2.895371106      -1.2366577696
H      -2.4369156854      4.0724616953      0.4179614434
C      -4.4375727736      5.1081141546      -2.3737712227
H      -4.9905107569      6.0681270166      -2.3349404848
H      -4.0451354741      5.015348098      -3.4100632601
H      -5.1611466496      4.2970124771      -2.2115320303
C      -2.5101469508      6.1887363662      -1.4177476602
H      -1.7694710756      6.1210042355      -0.6091649668
H      -1.9587007255      6.2673705743      -2.3800767609
H      -3.0611047648      7.1443121058      -1.300512834
72
C27H40BNSiZr2 --> ZrCCSiMe3ZrH3_DMAoB_TS2 @ B3LYP-GD3BJ def2tzvp
C      -0.3168626877      -0.1812345629      -0.0451991563
C      -0.7370375363      1.1048874028      0.3889475173
C      -2.1506687771      1.1824511024      0.2571261763
C      -2.6018797771      -0.0488217071      -0.276875347
C      -1.4681026351      -0.8904335835      -0.4708637568
C      -1.2477200277      -0.4200447434      -4.2108706862
C      -2.4989724895      -0.6201473998      -3.5743577842
C      -3.219820909      0.6041683491      -3.6171705388
C      -2.4180556171      1.5565333499      -4.3002296135
C      -1.2021706654      0.9276665951      -4.6619863533
Zr      -1.2253929682      0.9975717146      -2.1062297378
C      0.8705644748      5.2321618003      -3.7211560378
C      0.5422973664      4.0263232292      -4.4174627769
C      1.7528843804      3.4157468518      -4.8253528065
C      2.8286129533      4.211536628      -4.3599305336
C      2.2796738501      5.3458492681      -3.696879506
C      2.5962353429      4.8511135475      -0.4352412998
C      3.7125795207      4.248326463      -1.0741384702
C      3.6905501769      2.8571215594      -0.7876796306
C      2.559916477      2.6028831149      0.0375058931
C      1.8939358217      3.8294898533      0.2598745677
C      2.8588795412      -1.1405743638      -4.6672701864
C      4.2273950484      -0.864591736      -1.9149978575
C      4.8917715693      1.1264812497      -4.1762984418
C      2.1369619015      1.1541627252      -2.8149874574
Si      3.5257353667      0.0834532591      -3.3922127347
Zr      1.6929127425      3.3375500583      -2.2663632017
C      0.9008992057      1.0648479994      -2.4789311082
H      5.0477998843      -1.5335762774      -2.2240293765
H      4.6188260386      -0.1845982537      -1.1419040503
H      3.440251759      -1.4800595672      -1.4501421067
H      3.6521392213      -1.7988919242      -5.0585047852
H      2.0800544717      -1.7731112206      -4.2114593019
H      2.4033478147      -0.61012393      -5.5192103033
H      4.5330533438      1.6315991634      -5.087571224
H      5.2478673884      1.9014811934      -3.4791342116
H      5.7547296835      0.5010436335      -4.4579539047
H      -0.4622684702      3.6626169756      -4.61230802
H      1.8458542491      2.4739838843      -5.3601917601
H      3.8866601161      3.9992018011      -4.5016366133
H      2.8466757826      6.1558045635      -3.2425366748
H      0.1595518609      5.9520806278      -3.3206629053
H      0.989464989      3.9729167601      0.8491145754
H      2.3316330188      5.9067094022      -0.456629533
H      4.4642849265      4.7631630406      -1.6696398505
H      4.4255935275      2.1244890992      -1.1079416955
H      2.25540567      1.6282155273      0.4104659747
H      -2.7751074383      2.0340181772      0.5128573447
H      -0.0922636395      1.8893198145      0.7736844443
H      0.705575702      -0.5504475454      -0.0644703971
H      -1.4822590074      -1.9089099564      -0.8553776158
H      -3.6361777689      -0.300992337      -0.5058411375
H      -2.8487546972      -1.549872415      -3.1295064103
H      -0.4599345874      -1.1587662502      -4.3414794117
H      -0.3677615201      1.3851103598      -5.1855820087
H      -2.691833599      2.5898674995      -4.4940741523
H      -4.206828732      0.786521445      -3.1971887159
H      -0.3637701236      3.334482961      -1.7355948009
N      -4.7692834111      3.9095528921      -2.5819626213
H      0.0310529124      4.0870309101      -1.5708615129
B      -4.808069517      3.2534365106      -1.3540907844
H      -5.5200482207      2.2846143255      -1.2261253485
H      -1.9407803232      2.6968820389      -1.9117489584
H      -4.1593008626      3.6824784993      -0.4338898931
C      -5.5619096057      3.509593043      -3.7310386129
H      -6.2183265442      4.3336104363      -4.0657523969
H      -4.9203264658      3.233078375      -4.5865882701
H      -6.1902256411      2.6473874584      -3.474562375
C      -3.8878881549      5.0325964844      -2.843927031
H      -3.340985926      5.3004717947      -1.9319672799
H      -3.146628481      4.7778588055      -3.6237472875
H      -4.4552804328      5.9130855093      -3.1967061314
60
C25H32SiZr2 --> ZrCCSiMe3ZrH3_Int3 @ B3LYP-GD3BJ def2tzvp
C      -1.8445912187      -1.2169841235      0.3182214471
C      -1.9522015668      -2.5344233399      0.8196828503
C      -0.7441480583      -3.2168201179      0.5372648378
C      0.1027440742      -2.3252583743      -0.1520851688
C      -0.5805891525      -1.0902424756      -0.2965160231
C      -1.4650949712      -1.6148919481      -3.9648956475
C      -0.188729023      -1.9727194171      -3.4796585155
C      -0.1029080734      -3.3858266446      -3.4651746409
C      -1.3232910824      -3.9008732652      -3.9590871678
C      -2.1641628207      -2.8103519644      -4.2621291707
Zr      -1.8357756368      -2.7460009082      -1.722230776
C      -6.0340985564      -5.3843673483      -2.7908214847
C      -5.240625875      -4.5300317196      -3.6098436045
C      -6.0083128023      -3.3894667806      -3.9177056335
C      -7.2571537162      -3.5105431335      -3.272995922
C      -7.2782676005      -4.755448838      -2.5940790913
C      -6.7612890373      -4.1923209684      0.6789662456
C      -7.5414782588      -3.1390877062      0.1490497147
C      -6.8190781546      -1.9321431362      0.3040023369
C      -5.5946774641      -2.2418678857      0.9443634789
C      -5.562080651      -3.6282131899      1.177618804
C      -4.5835142761      1.1589254642      -3.8669730859
C      -5.5493989424      1.5298976367      -0.9822279398
C      -7.3883691147      0.219747107      -3.0647756119
C      -4.9009856364      -1.2287801361      -2.0382074013
Si      -5.6098045924      0.4010493161      -2.4860340847
Zr      -5.5548284918      -3.3367066233      -1.391717503
C      -3.7665549118      -1.782063543      -1.8706388863
H      -5.9375393922      2.522870502      -1.2226685386
H      -6.1350893857      1.1356126867      -0.1500070957
H      -4.5195747632      1.6456521569      -0.6374866019
H      -4.9683936015      2.1371654846      -4.1654365179
H      -3.548964737      1.2868181709      -3.5415383334
H      -4.5781183266      0.5156056004      -4.7494702044
H      -7.4462808956      -0.3835830038      -3.9731754013
H      -8.0062961847      -0.2623190647      -2.3046984639
H      -7.8289622731      1.1947735687      -3.2856777474
H      -4.237937645      -4.7348344256      -3.9413870961
H      -5.6818868181      -2.5450830901      -4.4996330612
H      -8.0598392832      -2.7922894734      -3.307803042
H      -8.1006404713      -5.1480454904      -2.0197133014
H      -5.7451881337      -6.3550386231      -2.423547377
H      -4.7589650116      -4.1779895609      1.6410825832
H      -7.0331153749      -5.2344863393      0.7152103463
H      -8.5228246575      -3.2338360372      -0.2857888375
H      -7.1565971377      -0.9505352247      0.0224197283
H      -4.8141163505      -1.5389683833      1.1781120622
H      -0.5175656429      -4.2359543657      0.7984259621
H      -2.801633018      -2.9472702335      1.3342376839
H      -2.6009987085      -0.4534494288      0.3714409609
H      -0.196082768      -0.2031833618      -0.773005525
H      1.0955132207      -2.5444839245      -0.5104721442
H      0.5864620575      -1.2892792037      -3.1738466854
H      -1.8458727749      -0.6156201413      -4.0922096472
H      -3.1668819289      -2.8639011256      -4.6465414481
H      -1.5651842462      -4.9443962705      -4.0676863952
H      0.7412480573      -3.9692892766      -3.1351404392
H      -3.7345218527      -4.3629851539      -1.1015391415
H      -4.3981710703      -4.8274897904      -0.871761312
H      -1.966434871      -4.5803913138      -1.4259573257
60
C25H32SiZr2 --> ZrCCSiMe3ZrH3_TS3 @ B3LYP-GD3BJ def2tzvp
C      -1.5349008462      0.1684961717      -0.3658232444
C      -2.1478215547      -0.7334771139      0.5450330164
C      -1.2470475255      -1.8018766174      0.7892049479
C      -0.0796528929      -1.5711314679      0.0196431974
C      -0.2567799036      -0.3511222374      -0.6934120519
C      -0.6406032507      -1.5073941537      -3.8115386952
C      0.0204668361      -2.603270639      -3.1884407898
C      -0.854723377      -3.7163714877      -3.2116993182
C      -2.0547309591      -3.3110649762      -3.8575660948
C      -1.9181236475      -1.9507927601      -4.2388881114
Zr      -1.9175605236      -1.9674305941      -1.6854672963
C      -5.5794081734      -4.3887509729      -3.4326255051
C      -5.6178882517      -3.1143383359      -4.044219144
C      -6.8271950162      -2.4772045783      -3.6595338373
C      -7.5321680835      -3.3658283922      -2.8045137705
C      -6.7587937544      -4.5509910964      -2.6590977208
C      -6.0416135852      -3.6967510732      0.7348153378
C      -7.2391280523      -3.084526331      0.2981770646
C      -7.0337665919      -1.6764992516      0.2711299592
C      -5.7201734941      -1.4217896673      0.7378004377
C      -5.0938391382      -2.6594804775      1.0050209004
C      -4.3567308632      2.0964737117      -3.4222209092
C      -5.8420494341      1.9665476964      -0.7206097994
C      -7.2990860412      1.1600647803      -3.2926076731
C      -5.0222307949      -0.5903258437      -2.1262854111
Si      -5.6277900786      1.1364778243      -2.4085165215
Zr      -5.4972950662      -2.6681536386      -1.5061279384
C      -3.825534799      -1.1089474029      -2.064797102
H      -6.146054522      3.02021114      -0.8356527439
H      -6.6121695968      1.4588834427      -0.118236179
H      -4.8979014236      1.9456295707      -0.152460131
H      -4.6440561778      3.152696687      -3.5536637128
H      -3.3746744521      2.0621212765      -2.9234409383
H      -4.2358704676      1.6464405005      -4.4210721849
H      -7.2206205083      0.771840168      -4.3211796375
H      -8.0410235649      0.5488438246      -2.7530422167
H      -7.692474149      2.1880583538      -3.3565077588
H      -4.8469015447      -2.679279333      -4.6740566243
H      -7.1596677344      -1.4939948233      -3.9768958938
H      -8.5107352719      -3.1806634975      -2.3663649738
H      -7.0268478817      -5.4283487507      -2.0729696887
H      -4.7754327345      -5.1172757592      -3.5206676495
H      -4.0761960482      -2.80384633      1.3591489731
H      -5.8817744347      -4.7629839612      0.8804068201
H      -8.1572667894      -3.6018737027      0.0292621501
H      -7.760874614      -0.9240502929      -0.0305370783
H      -5.262564295      -0.4397577656      0.8114501966
H      -1.4179917147      -2.6497922526      1.4484044073
H      -3.1329903056      -0.6137004289      0.9839137508
H      -1.9734014121      1.0891781097      -0.7441230877
H      0.4687635935      0.1095996496      -1.3615785592
H      0.7997065897      -2.21246229      -0.0143364459
H      1.0222791762      -2.5860542245      -2.7624557776
H      -0.2318625654      -0.508596161      -3.9563201876
H      -2.6642019236      -1.3465462459      -4.7490608759
H      -2.9163567456      -3.9445475702      -4.0430432065
H      -0.6482987404      -4.7063546335      -2.8106767627
H      -3.7633409245      -4.8513182381      -1.0108636884
H      -4.4027617522      -5.2828340957      -1.037229084
H      -2.4319378018      -3.5839000716      -0.8860154182
63
C26H34SiZr2 -> ZrCCSiMe3ZrCH3_H2_TS3_2 @ B3LYP-GD3BJ def2tzvp
C    0.4954900055    -0.8290448642    0.0006921742
C    -0.0507248252    -2.1237701135    0.096909403
C    -1.3188056222    -2.0263689598    0.7140455301
C    -1.5577658085    -0.6560583827    0.9876375786
C    -0.4334900398    0.0832858422    0.55573035
C    -1.0091254252    -0.0528582247    4.2545601533
C    -1.6614119761    -1.3000922775    4.098484059
C    -0.7971104155    -2.3091291458    4.5713700988
C    0.3876386316    -1.6805056203    5.0365269786
C    0.2497891807    -0.2894517105    4.8482264679
C    1.7769846651    -3.4230904965    2.4985978917
Zr    0.3250578938    -1.3287132856    2.5146850566
C    3.7386523203    -2.8211457629    4.9144736928
C    3.7962842987    -1.4219810575    5.0538851187
C    5.008365938    -0.9761695954    4.4763850057
C    5.693191547    -2.1054683152    3.9843115008
C    4.9011578181    -3.2501438932    4.2396017669
C    5.4927388649    -2.8558408943    1.0167191361
C    5.4743311853    -1.4673988539    0.7394610594
C    4.2747974712    -1.182113784    0.0525764247
C    3.5368736126    -2.3727049177    -0.0535920613
C    4.292547356    -3.4145410487    0.5476623834
C    3.8591718423    2.8193372949    4.1600885995
C    3.034035148    3.2068985634    1.226675552
C    5.7770707056    2.0244909014    1.9013570319
C    3.2094410609    0.4353151205    2.43325075
Si    3.9743544382    2.1026517958    2.4240216556
Zr    3.6326076284    -1.8419897147    2.489047701
C    2.0506800658    -0.1003548954    2.4817629561
H    3.4363472561    4.2228886967    1.2128074179
H    3.0845388452    2.8117864301    0.2096012796
H    1.9807319327    3.2610191151    1.5098371783
H    4.2928484539    3.8215732852    4.203827182
H    2.8148519739    2.8894638733    4.4719297654
H    4.3819611331    2.1964610995    4.8884618169
H    6.3522235394    1.3595582484    2.5486866539
H    5.875030836    1.6598523108    0.8768725262
H    6.23720736    3.0144988713    1.9460881873
H    3.0499227875    -0.7913291966    5.5024637299
H    5.3586548039    0.0401320682    4.4432916913
H    6.6565406095    -2.0931473477    3.5038622748
H    5.1462113216    -4.2676681021    3.9818009228
H    2.9441360189    -3.4630502096    5.2533328189
H    4.0106434855    -4.4526409628    0.6067786489
H    6.2823477052    -3.3916802085    1.515190215
H    6.2439809069    -0.7572039299    0.9900622199
H    3.9625127337    -0.2089898409    -0.285860469
H    2.5811830706    -2.486436523    -0.5310314856
H    -1.9883838555    -2.8454544749    0.9209437806
H    0.4205164827    -3.0394428072    -0.2193044142
H    1.4564638228    -0.5674741679    -0.4021312963
H    -0.3041487072    1.1502755684    0.622303652
H    -2.4471323296    -0.2466965049    1.4366608263
H    -2.6424011256    -1.4551295508    3.6807750203
H    -1.4031551178    0.9103649599    3.9730563988
H    0.9840634944    0.4607824518    5.0836163352
H    1.2285156349    -2.1797679259    5.4786805426
H    -1.0083372766    -3.3656860373    4.5998824494
H    1.9217089306    -4.0070593069    1.5918288071
H    0.646140059    -3.4064047573    2.5565989873
H    1.9948387424    -4.0710763913    3.3456395109
H    -0.8251071765    -5.2254125841    2.2556005491
H    -1.4800622374    -5.5794683133    2.2386682616
63
C26H34SiZr2 -> ZrCCSiMe3ZrCH3_H2_Int1 @ B3LYP-GD3BJ def2tzvp
C    -1.293067123    -0.9685820478    0.0145091349
C    -2.1082993688    -2.1254509758    0.0571867699
C    -3.3271656824    -1.7840190791    0.6952332153
C    -3.2695057235    -0.3999488984    1.0256424068
C    -2.011878585    0.1018015491    0.6136066366
C    -2.6839423632    -0.0913557645    4.2777376446
C    -3.5442748548    -1.2042100005    4.071457376
C    -2.8824462725    -2.3653231761    4.5407164225
C    -1.6172387417    -1.9658287762    5.0525483636
C    -1.499517927    -0.5629241953    4.8977727517
C    -0.7191312992    -3.7357498698    2.4622500857
Zr    -1.5520454459    -1.5308388183    2.5151344613
C    1.5958591414    -3.5933685003    4.8445082433
C    1.8334933109    -2.216732443    5.0634449957
C    3.1159421665    -1.9025363126    4.5383475918
C    3.6654361305    -3.0928539963    3.9965594881
C    2.7222276096    -4.1410419808    4.1771350747
C    3.373080092    -3.7192642047    0.9969749764
C    3.4957552195    -2.3350585584    0.6930788397
C    2.2935233034    -1.9215012542    0.0650976626
C    1.4138493738    -3.025139331    0.0262209365
C    2.0845307144    -4.1461171906    0.6073523054
C    2.5263671801    2.0215137714    4.3108980242
C    1.7572699532    2.5848355915    1.3740956204
C    4.3458813841    1.0365640825    2.0203166918
C    1.5833548817    -0.2316926232    2.5131657815
Si    2.5571595676    1.3391660167    2.5475462354
Zr    1.7107738455    -2.50252353    2.5082232266
C    0.3372099295    -0.576371466    2.5528343945
H    2.2864118786    3.5522138521    1.377369514
H    1.7523397076    2.201921565    0.3404816345
H    0.7104096624    2.7616974281    1.6698830476
H    3.0694077331    2.9787218755    4.3818102318
H    1.4856592787    2.1936886991    4.6303362025
H    2.9837696959    1.3194948154    5.0263130302
H    4.8174858395    0.2560567212    2.6390376098
H    4.3970381694    0.7108307854    0.9687877846
H    4.9487484591    1.9545292652    2.115449585
H    1.1554027527    -1.5094833988    5.53093336
H    3.6010199131    -0.9314219132    4.5752634873
H    4.6482807468    -3.1848841856    3.539648676
H    2.8435757078    -5.1790760777    3.8725658583
H    0.6968181906    -4.1425963623    5.116351421
H    1.6861322534    -5.1552976731    0.6936667227
H    4.1354058422    -4.3409809594    1.4606247885
H    4.3623084611    -1.7068867354    0.8874251979
H    2.0722611247    -0.9124594479    -0.2739636844
H    0.4121210502    -3.036360993    -0.3894630049
H    -4.1656593893    -2.4537994081    0.8775889288
H    -1.8500308224    -3.1109614261    -0.3236147169
H    -0.2947713516    -0.8929491264    -0.4040535364
H    -1.6531078025    1.122358789    0.7268349255
H    -4.0579686563    0.1746174257    1.5071654732
H    -4.5362976067    -1.174095183    3.6247556149
H    -2.8931993097    0.9427654074    4.0090259759
H    -0.6454038849    0.0482048928    5.1783591906
H    -0.8837300032    -2.624287766    5.5058501262
H    -3.2800727021    -3.3783154296    4.528225831
H    -1.0609909565    -4.2341478745    1.5431787271
H    -1.1869886181    -4.2515026289    3.3145684777
H    0.3333426412    -4.1438220278    2.5413236652
H    -3.6158739553    -4.6236771783    2.2270067362
H    -4.1938371561    -5.1176726651    2.1938323911
63
C26H34SiZr2 -> ZrCCSiMe3ZrCH3_H2_Int6_b3lyp_sp_freq_tzvp_step7 @ B3LYP-GD3BJ def2svpp
C     -1.55817  -1.19114   0.00
C     -2.73164  -1.79274   0.51072 
C     -3.69514  -0.77823   0.6876 
C     -3.11776   0.45287   0.28234 
C     -1.8006    0.19361  -0.15478 
C     -2.03315   1.65543   4.04867 
C     -3.3176    1.47511   3.49117 
C     -3.80793   0.21424   3.92171 
C     -2.82275  -0.38379   4.73376 
C     -1.72156   0.50084   4.80236 
C      0.91968  -3.34083   2.85696 
Zr    -1.86337  -0.24344   2.35583 
C      3.09283  -1.36898   4.47315 
C      1.90492  -0.70664   4.89775 
C      2.10003   0.67646   4.74526 
C      3.38459   0.88628   4.20116 
C      4.00663  -0.37995   4.05496 
C      4.1352   -0.53964   0.87723 
C      3.20804   0.25411   0.1596 
C      2.12658  -0.57725  -0.21164 
C      2.38134  -1.8722    0.27603 
C      3.62354  -1.85728   0.95461 
C      1.33467   4.15221   3.42854 
C     -0.4796    3.93692   0.9572 
C      2.56924   3.85523   0.65994 
C      1.05387   1.51512   1.97314 
Si     1.12103   3.33618   1.74343 
Zr     2.11466  -0.37691   2.37077 
C      0.05985   0.68908   2.10348 
H     -0.51408   5.02716   0.89041 
H     -0.58827   3.53559  -0.05298 
H     -1.34199   3.60195   1.53676 
H      1.3596    5.24061   3.33206 
H      0.51443   3.89772   4.10261 
H      2.26528   3.83958   3.90651 
H      3.51733   3.49852   1.0692 
H      2.47062   3.46479  -0.35534 
H      2.62672   4.9443    0.58926 
H      1.0124   -1.18536   5.26624 
H      1.36766   1.44226   4.9307 
H      3.81939   1.84134   3.95572 
H      5.00599  -0.55582   3.69428 
H      3.27393  -2.43041   4.50461 
H      4.1013   -2.69911   1.42892 
H      5.07979  -0.20202   1.26992 
H      3.31457   1.29774  -0.07551 
H      1.24206  -0.26185  -0.7371 
H      1.7326   -2.7263    0.16679 
H     -4.69658  -0.91448   1.06227 
H     -2.85971  -2.83685   0.73871 
H     -0.63744  -1.70213  -0.22438 
H     -1.09899   0.92548  -0.51518 
H     -3.60474   1.41442   0.28446 
H     -3.8435    2.18276   2.87124 
H     -1.39705   2.51177   3.91088 
H     -0.80382   0.32587   5.33778 
H     -2.88929  -1.34945   5.20424 
H     -4.76697  -0.21086   3.67392 
H      0.30611  -3.93183   2.18046 
H      0.65531  -3.57018   3.88624 
H      1.97164  -3.53984   2.68192 
H     -1.58205  -1.979     2.96455 
H      0.62379  -2.29527   2.68003
63
C26H34SiZr2 -> ZrCCSiMe3ZrCH3_H2_scanTS5_sp_tzvp_step10 @ B3LYP-GD3BJ def2svpp
C     2.14033   1.26179   0.00
C     3.37101   1.75811   0.50888 
C     4.23623   0.65392   0.70246 
C     3.54132  -0.52682   0.30994 
C     2.25187  -0.14662  -0.14151 
C     2.48665  -1.55049   4.06944 
C     3.7959   -1.33832   3.56796 
C     4.23127  -0.05276   4.00435 
C     3.18901   0.52781   4.76824 
C     2.10673  -0.39054   4.79617 
C    -0.62803   2.87503   2.89265 
Zr    2.35244   0.32136   2.35573 
C    -2.86905   1.25827   4.47339 
C    -1.66756   0.62827   4.92733 
C    -1.76386  -0.74951   4.6487 
C    -2.99777  -0.98469   3.9903 
C    -3.69091   0.25596   3.91014 
C    -3.64735   0.43807   0.78363 
C    -2.59099  -0.20614   0.0881 
C    -1.60614   0.77329  -0.20768 
C    -2.05874   2.01508   0.29607 
C    -3.31798   1.8154    0.91857 
C    -0.79219  -4.08159   3.38419 
C     1.01445  -3.77552   0.90428 
C    -2.05847  -3.78823   0.61636 
C    -0.58817  -1.39753   1.94683 
Si   -0.61214  -3.23014   1.70051 
Zr   -1.68178   0.4739    2.35848 
C     0.40922  -0.56658   2.10664 
H     1.09634  -4.87276   0.83663 
H     1.10613  -3.36399  -0.1142 
H     1.86682  -3.39711   1.49073 
H    -0.7585   -5.17801   3.27103 
H     0.01927  -3.79081   4.07027 
H    -1.74746  -3.82396   3.86843 
H    -3.0173   -3.41274   1.00968 
H    -1.95193  -3.4278   -0.41974 
H    -2.11709  -4.88858   0.57941 
H    -0.82923   1.12401   5.41324 
H    -0.99729  -1.4954    4.83744 
H    -3.35916  -1.94861   3.63731 
H    -4.68426   0.40714   3.49406 
H    -3.12605   2.30981   4.58615 
H    -3.9288    2.57869   1.39839 
H    -4.56548  -0.03784   1.12101 
H    -2.55214  -1.25465  -0.18723 
H    -0.66522   0.59428  -0.72084 
H    -1.52511   2.96088   0.22455 
H     5.25605   0.69917   1.08086 
H     3.60003   2.79958   0.72183 
H     1.26333   1.86178  -0.23379 
H     1.47957  -0.81902  -0.50458 
H     3.93712  -1.54079   0.32412 
H     4.37688  -2.04563   2.97854 
H     1.87543  -2.43526   3.91513 
H     1.15117  -0.2356    5.29126 
H     3.21128   1.50585   5.24225 
H     5.19885   0.40073   3.79557 
H    -0.13767   3.56687   2.19664 
H    -0.28377   3.0974    3.90904 
H    -1.70831   3.00861   2.8307 
H     2.07922   2.0878    2.8902 
H    -0.1384    1.89606   2.64178
63
C26H34SiZr2 -> ZrCCSiMe3ZrCH3_H2_scanTS5_sp_tzvp_step11 @ B3LYP-GD3BJ def2svpp
C     -2.80921   1.47685  -0.10142 
C     -1.57853   1.97316   0.40746 
C     -0.71331   0.86897   0.60104 
C     -1.40822  -0.31177   0.20852 
C     -2.69767   0.06843  -0.24293 
C     -2.46288  -1.33544   3.96802 
C     -1.15364  -1.12326   3.46654 
C     -0.71827   0.16229   3.90293 
C     -1.76053   0.74286   4.66682 
C     -2.84281  -0.17549   4.69475 
C     -5.57757   3.09009   2.79123 
Zr    -2.5971    0.53642   2.25431 
C     -7.81859   1.47332   4.37197 
C     -6.61709   0.84332   4.82591 
C     -6.7134   -0.53446   4.54728 
C     -7.9473   -0.76964   3.88888 
C     -8.64045   0.47101   3.80872 
C     -8.59688   0.65312   0.68221 
C     -7.54053   0.00891  -0.01332 
C     -6.55567   0.98835  -0.3091 
C     -7.00828   2.23013   0.19465 
C     -8.26751   2.03045   0.81715 
C     -5.74172  -3.86654   3.28277 
C     -3.93509  -3.56047   0.80286 
C     -7.00801  -3.57318   0.51494 
C     -5.5377   -1.18247   1.84541 
Si    -5.56168  -3.01508   1.59909 
Zr    -6.63131   0.68895   2.25706 
C     -4.54032  -0.35152   2.00522 
H     -3.8532   -4.65771   0.73521 
H     -3.8434   -3.14893  -0.21562 
H     -3.08272  -3.18206   1.38931 
H     -5.70804  -4.96296   3.16961 
H     -4.93027  -3.57576   3.96885 
H     -6.697    -3.6089    3.76701 
H     -7.96684  -3.19768   0.90826 
H     -6.90146  -3.21275  -0.52116 
H     -7.06663  -4.67353   0.47799 
H     -5.77877   1.33907   5.31182 
H     -5.94683  -1.28034   4.73602 
H     -8.3087   -1.73356   3.53589 
H     -9.63379   0.6222    3.39264 
H     -8.07558   2.52487   4.48473 
H     -8.87834   2.79374   1.29697 
H     -9.51501   0.17722   1.01959 
H     -7.50168  -1.0396   -0.28865 
H     -5.61476   0.80933  -0.82226 
H     -6.47465   3.17593   0.12313 
H      0.30652   0.91423   0.97944 
H     -1.34951   3.01463   0.62041 
H     -3.68621   2.07683  -0.33521 
H     -3.46996  -0.60397  -0.606 
H     -1.01242  -1.32573   0.2227 
H     -0.57266  -1.83058   2.87712 
H     -3.0741   -2.22021   3.81371 
H     -3.79837  -0.02055   5.18984 
H     -1.73825   1.72091   5.14083 
H      0.24932   0.61578   3.69415 
H     -5.08721   3.78192   2.09522 
H     -5.23331   3.31245   3.80762 
H     -6.65784   3.22367   2.72928 
H     -2.87032   2.30285   2.78878 
H     -5.08793   2.11111   2.54036 
63
C26H34SiZr2 -> ZrCCSiMe3ZrCH3_H2_Int5_b3lyp_opt_freq_tzvp @ B3LYP-GD3BJ def2tzvp
C    -1.3814456747    -1.1725128545    -0.0526394275
C    -2.1750164917    -2.320422907    0.1742399522
C    -3.3694975781    -1.9085377962    0.8011857061
C    -3.3123022934    -0.5015604775    0.9636816883
C    -2.0841179377    -0.0465117729    0.4346698674
C    -2.6042478735    -0.1340901533    4.3805608692
C    -3.5050033127    -1.1750404893    4.0544468047
C    -2.8983939623    -2.4046319237    4.3939781643
C    -1.6310268664    -2.1175403382    4.9588808039
C    -1.4512765259    -0.7201538263    4.9508917112
C    -0.3256909882    -6.4501233261    2.5754651879
Zr    -1.522299915    -1.4337139443    2.4877668425
C    1.5139247847    -3.6704236413    4.6531104483
C    1.6712226057    -2.312135811    5.0144038479
C    2.9492519248    -1.8903588186    4.5879851628
C    3.5793424513    -2.9873181046    3.9612488863
C    2.6928556393    -4.0898638926    4.0062591926
C    3.3319333407    -3.5199593991    0.9259614809
C    3.2993156639    -2.1678233308    0.5091718461
C    2.0392120676    -1.9315925611    -0.0840909815
C    1.2871622681    -3.1160495497    -0.0027252194
C    2.0837877317    -4.1031665631    0.6331431231
C    2.4847863136    2.119657649    4.3346814407
C    1.9838480441    2.7381922568    1.3665282324
C    4.4034907305    1.0499387189    2.1975600954
C    1.5701249986    -0.0679824605    2.4746628091
Si    2.606372508    1.445396253    2.5811295318
Zr    1.6294843705    -2.3565177037    2.442771152
C    0.3219335926    -0.3815894276    2.4837907119
H    2.5692252829    3.659308212    1.4236297056
H    2.0398856196    2.3673216339    0.3406943079
H    0.9404609209    2.9835455588    1.5753120476
H    3.0831712318    3.0263394513    4.4541157561
H    1.4477569712    2.3632424993    4.5752289192
H    2.8327270768    1.390991093    5.0696217468
H    4.7629929797    0.2197420646    2.8090523377
H    4.5298935655    0.7716435714    1.1492693928
H    5.0459130746    1.9125703595    2.3896236563
H    0.9562818494    -1.7004806438    5.5304823332
H    3.3744781805    -0.9128875064    4.7328241992
H    4.569447397    -2.9840406131    3.5367275376
H    2.876051049    -5.0717550617    3.6022184357
H    0.6474132643    -4.2853911832    4.8282429637
H    1.7897935312    -5.1206487986    0.8311576871
H    4.165662669    -4.0154376192    1.3927765377
H    4.099909632    -1.4537001176    0.6024035167
H    1.7071828709    -0.9857464567    -0.4761209215
H    0.286664219    -3.2656753717    -0.3627010867
H    -4.1792987998    -2.5513802904    1.1070452465
H    -1.9194538585    -3.3362286812    -0.0787115411
H    -0.4195876803    -1.144488701    -0.5257065081
H    -1.7401135165    0.9732078759    0.4033388879
H    -4.0770149932    0.1169919272    1.4036198151
H    -4.4804609671    -1.0537243723    3.6140637313
H    -2.7670914526    0.9210576067    4.2306552578
H    -0.5816461486    -0.1816382032    5.2842610265
H    -0.9384861197    -2.8478394965    5.3328318222
H    -3.3315280804    -3.3847284361    4.2740788869
H    -0.3140673375    -6.8644745875    1.5677191605
H    -1.1565430075    -6.8825966172    3.1319630971
H    0.6097887334    -6.6957710399    3.0772482966
H    -0.2887897964    -3.0325745694    2.4506794571
H    -0.4366561563    -5.3684070816    2.52512782
73
C29H40Si2Zr2 -> ZrHZrH inin @ B3LYP-GD3BJ def2svpp
C    -0.1784401583    -0.2770215124    -0.0002513883
C    1.8251124876    -1.7234721259    0.853872284
C    0.8590371181    -0.885225391    0.482906138
C    -0.1096266604    2.2374323962    -1.7504541912
C    1.6053501889    -4.1821894454    2.755125438
H    0.9829344523    2.1275425046    -1.8698850126
H    0.6243845416    -4.4307947173    2.3209336718
H    -0.3538010761    3.3151078135    -1.7994648542
H    1.6274714247    -4.5093689104    3.8115425583
H    -0.5831599963    1.7464296841    -2.6194084201
H    2.3556953969    -4.7758673647    2.2027608621
C    -2.6006211132    1.5968492958    -0.0909969258
C    3.7778911559    -2.1276781366    3.2516317139
H    -2.9346709986    2.6416404326    -0.2301232288
H    4.5250675485    -2.5906219396    2.5844638422
H    -3.021425113    1.2339044129    0.8635234976
H    3.8689637608    -2.6117069299    4.2421183444
H    -3.0386719593    0.9899403446    -0.9043874402
H    4.0520601977    -1.0659524519    3.37791637
C    0.0102434279    2.4665012637    1.3313487349
C    0.9106773096    -1.2803193733    3.7582897032
H    -0.3274190737    2.0423730633    2.2948307674
H    1.3686816643    -0.2807386688    3.877008438
H    -0.2881809343    3.5308951565    1.3005380633
H    0.8117467824    -1.7273676983    4.7647172773
H    1.1152699368    2.4230096861    1.3214835808
H    -0.0996623165    -1.123019993    3.3467033597
C    3.5973353212    1.0217049943    -0.3814742789
C    -1.785568241    -2.9187036604    1.9914869467
H    2.6761900454    1.5879308867    -0.5103287886
H    -1.0697885708    -3.0478576349    2.7990004022
C    4.0492758012    0.4406075303    0.8253269808
C    -2.3944276542    -1.7037434395    1.6007332146
H    3.5442864067    0.5016611203    1.7866399959
H    -2.2091005307    -0.726033939    2.0404717113
C    5.251678524    -0.2672503303    0.5497157199
C    -3.2553307738    -1.9757871967    0.5050504801
H    5.8577663627    -0.8065208293    1.2773024799
H    -3.8764412623    -1.2475563005    -0.0151966106
C    5.5605894905    -0.0759773458    -0.830700372
C    -3.2083083863    -3.3791608417    0.2547028263
H    6.431771032    -0.4719747364    -1.3522865845
H    -3.7792209091    -3.9112307377    -0.5049220333
C    4.5357201019    0.7120664535    -1.4061790568
C    -2.2920386848    -3.9592912244    1.1608505676
H    4.4717195554    1.0271699999    -2.4462281671
H    -2.0265975103    -5.0132505647    1.2252466642
C    5.2878581748    -3.3455376492    -0.8043779513
C    -2.2118966116    -2.3912901206    -2.6112860742
H    6.2780495609    -3.1204580957    -0.4080420462
H    -3.2767840649    -2.1603333842    -2.5898877235
C    4.8528917226    -3.1371926392    -2.1389091655
C    -1.6332724463    -3.6879049336    -2.5094627132
H    5.4443978038    -2.7131477441    -2.9506427463
H    -2.1721255223    -4.6271747868    -2.3882295995
C    3.5042685385    -3.5811199603    -2.2367915062
C    -0.2246915835    -3.548257936    -2.607353331
H    2.8940464053    -3.5625612353    -3.1381399987
H    0.4967671231    -4.3622840249    -2.5810542976
C    3.1027097146    -4.0502058835    -0.959307154
C    0.068557177    -2.166915531    -2.7511019434
H    2.1131437542    -4.412477643    -0.6830939035
H    1.059842924    -1.7205684657    -2.8278423888
C    4.2045404084    -3.9016523083    -0.0743428775
C    -1.1603794328    -1.4535109381    -2.7613924355
H    4.2188922195    -4.1836294186    0.9767287802
H    -1.2695473577    -0.3764942754    -2.869579634
Si    -0.7120257255    1.4836466544    -0.1178639594
Si    1.9976025457    -2.3358984882    2.6164913049
Zr    -0.9407363362    -2.4257444274    -0.4097508656
Zr    3.4907090369    -1.538823848    -0.7099959085
H    0.093615703    -3.9077294685    -0.0364904624
H    2.8033920165    -1.0207720279    -2.3396116811
87
C31H50BNSi2Zr2 -> ZrHZrH_DMAB_Int1 @ B3LYP-GD3BJ def2svpp
C    -1.2034561189    0.1923400246    -0.0603791417
C    0.7889176223    1.7858102483    0.5615996435
C    -0.1904535283    0.9841247919    0.1820936929
C    -0.7961625182    -2.7547617735    -0.7574506354
C    0.3646161175    4.760746964    1.2168485219
H    0.1345661924    -2.6623256551    -0.1708533128
H    -0.6768595312    4.513725354    1.4776143404
H    -0.6258935806    -3.4701626764    -1.5834831468
H    0.4018930792    5.7970818885    0.8328553646
H    -1.5574621994    -3.1949847277    -0.0882200644
H    0.9518879225    4.7250085153    2.1520595008
C    -3.1638954143    -1.2303611307    -1.9652253672
C    2.8738856863    3.8967227355    -0.3000386873
H    -3.8135765581    -1.500938388    -1.1131625288
H    3.4493517212    3.7256055836    0.6275985133
H    -3.2638174434    -2.0228166549    -2.7298479465
H    3.014723244    4.9538664679    -0.592384835
H    -3.5498576204    -0.2921643632    -2.4021501884
H    3.319963496    3.2705726316    -1.0929250398
C    -0.3048208314    -0.5433873883    -2.8938325075
C    0.1467464386    3.7508986783    -1.7146028773
H    -0.6583781826    0.4255948371    -3.2920438261
H    0.5884739813    3.0815283304    -2.4756816932
H    -0.345229846    -1.2848559958    -3.7131549726
H    0.2253627627    4.7892758113    -2.0861026205
H    0.7533782904    -0.4116107042    -2.6051346451
H    -0.9239672973    3.4938320849    -1.6369472773
C    2.7312788    -1.0416260446    -0.417582161
C    -3.1202567605    3.3064104323    0.3027286888
H    1.9319217987    -1.5471055895    -0.9558025762
H    -2.3674363546    4.0727363412    0.1291924048
C    3.184112949    0.2787273276    -0.6460776313
C    -3.426930572    2.2264891023    -0.5591597744
H    2.7955000396    0.9635010738    -1.3967900336
H    -2.936017186    2.0021419324    -1.5039578577
C    4.2055120008    0.5621658579    0.3016522108
C    -4.4579036443    1.4598247173    0.0481564153
H    4.7674624957    1.4924827046    0.3776940453
H    -4.9189846214    0.565824554    -0.3692166422
C    4.4094210179    -0.612730852    1.08540636
C    -4.8173920638    2.1024568477    1.2679171795
H    5.1411300892    -0.7292492398    1.8844965967
H    -5.5912533634    1.7811394516    1.963441087
C    3.493350059    -1.5977709499    0.6482348633
C    -3.9854998205    3.2309680709    1.433025313
H    3.3846706039    -2.6031138422    1.0522769822
H    -4.0114289834    3.9057092263    2.2860787464
C    3.5598150634    1.3853305383    3.50495856
C    -3.9349077657    -0.5721466301    2.6823229429
H    4.605042072    1.604190823    3.2866847077
H    -4.9418152078    -0.7240249347    2.2938631565
C    3.0536305346    0.1747727622    4.0495957364
C    -3.5589887684    0.3457308585    3.702348541
H    3.6392037161    -0.7050009622    4.3167684259
H    -4.2037758333    1.0465459241    4.2312785555
C    1.6457264303    0.3137924554    4.1986739146
C    -2.1638748211    0.1973012281    3.9248268598
H    0.9710998032    -0.4354986699    4.6082817979
H    -1.5894256628    0.7497741619    4.6655578601
C    1.2826542141    1.6001924327    3.7247520789
C    -1.676095013    -0.7919504036    3.0313782117
H    0.2720807549    1.9949170505    3.6424746312
H    -0.6427481085    -1.1181364462    2.9148504979
C    2.465319429    2.2640050272    3.3002304403
C    -2.7723029725    -1.2715326314    2.2664411819
H    2.5210815132    3.2693473768    2.8867867533
H    -2.7233182471    -2.0416064415    1.4988710788
Si    -1.3623537683    -1.0671284318    -1.4111819154
Si    1.0312893679    3.5247348237    -0.0563160278
Zr    -2.4674175709    1.1594287926    1.5753102926
Zr    2.1236885315    0.3219519034    1.6888125086
H    -1.5995473395    2.4500715625    2.6086536837
H    1.2451451856    -1.254626926    2.0895876573
N    -1.9542239748    4.2021306589    4.5649447837
H    -1.8567741537    3.5275515418    3.7765164467
C    -0.7282259975    4.1123101228    5.3815193892
H    0.1600350011    4.3944265067    4.7895149315
H    -0.8304828002    4.7843753109    6.2479060841
H    -0.616094228    3.0826575748    5.7474844191
C    -2.1140720904    5.554113483    3.9948253682
H    -1.2214335796    5.8451693255    3.4155067308
H    -2.9985284876    5.5683463191    3.3425831183
H    -2.2774879129    6.2664525755    4.8183818841
B    -3.2749254397    3.7229961598    5.3916570983
H    -3.0284685118    2.5884688348    5.801452716
H    -3.4247110582    4.5362924836    6.3059188976
H    -4.2099027922    3.7372578284    4.5875572607
87
C31H50BNSi2Zr2 -> ZrHZrH_DMAB_TS1 @ B3LYP-GD3BJ def2svpp
C    -0.9999291397    0.0970495634    0.0230093129
C    0.961950295    -1.23565728    1.1501111825
C    -0.0384474945    -0.5726125273    0.6419079544
C    -0.0915495268    2.3043772945    -1.9799570302
C    0.4381087635    -3.3535195244    3.2732938908
H    0.5616190751    1.508795764    -2.3741746522
H    -0.6299783635    -3.3506649177    2.9874263071
H    0.4519696669    3.2663280721    -2.0286542292
H    0.5032735617    -3.6157205642    4.3456513222
H    -0.9620187509    2.3853976089    -2.655820196
H    0.9304060883    -4.1598586214    2.7005676024
C    -2.1234507504    3.0914980935    0.1256868531
C    3.0944716477    -1.7967108858    3.2857705205
H    -2.9923140126    2.9008746408    -0.5252175963
H    3.5963422041    -2.4538995242    2.5520674232
H    -1.7889621955    4.1275361229    -0.071983372
H    3.2781498777    -2.2096271435    4.2947013167
H    -2.4676796776    3.0572857525    1.1733638055
H    3.5828948838    -0.8066552904    3.2368623832
C    0.6588130635    2.4609236017    1.0731598152
C    0.4652029943    -0.3605164223    4.0500244769
H    0.1797188378    2.5662025264    2.0642360886
H    0.924304801    0.6282210346    3.8679099644
H    1.1136643091    3.4348248785    0.814782543
H    0.5944276452    -0.6069398035    5.1201316285
H    1.4598264613    1.7126993091    1.1813510653
H    -0.618149847    -0.2629398359    3.8532610486
C    2.9611165445    0.7098666129    -0.988184707
C    -3.1976998168    -1.0265682171    2.3125121122
H    2.3521389347    1.6007769108    -0.8634420184
H    -2.4456769718    -1.5535196989    2.8992776325
C    3.6073203495    -0.0075157797    0.0475347576
C    -3.1469757945    0.3407444535    1.9381139713
H    3.5726192823    0.2272417399    1.1091668289
H    -2.3526639862    1.034680793    2.19530477
C    4.2830372358    -1.1080318456    -0.540894967
C    -4.2973535593    0.626768411    1.1594092303
H    4.8872288183    -1.843808748    -0.009984004
H    -4.5544611118    1.594685384    0.7317074228
C    4.0802291775    -1.042142319    -1.9521057356
C    -5.0848252051    -0.5647841173    1.08987152
H    4.4859367478    -1.7305209999    -2.6926304465
H    -6.0418685634    -0.6906390471    0.5858130726
C    3.2593646083    0.0768716883    -2.2264031244
C    -4.4110132436    -1.5739909827    1.8134372203
H    2.9228912424    0.4030602649    -3.2088607366
H    -4.7638789014    -2.6007372588    1.9007201428
C    2.226704274    -4.0279285336    -0.1375317751
C    -3.3489299574    0.4954147846    -2.2412529482
H    2.6867540306    -4.1933157915    0.8364107694
H    -3.2751531107    1.574674208    -2.1245785759
C    2.9086384136    -3.9082430823    -1.3776367812
C    -4.5360775016    -0.2820153217    -2.1016215623
H    3.9875576241    -3.9616602806    -1.5180369409
H    -5.5259972386    0.09464148    -1.8464670169
C    1.9461201192    -3.6927597732    -2.3927689823
C    -4.2076842025    -1.632280849    -2.3598204316
H    2.147681075    -3.5412426207    -3.4528748387
H    -4.8959251369    -2.4723408292    -2.2857475515
C    0.657963373    -3.7151359362    -1.7843887632
C    -2.8136663812    -1.6912052039    -2.6600235604
H    -0.2877646671    -3.5836217599    -2.3042975541
H    -2.2503487494    -2.5849551541    -2.9204107843
C    0.8327878792    -3.9309146588    -0.3972000298
C    -2.2915889073    -0.3750683706    -2.6113454633
H    0.0487448382    -3.9859400855    0.3531816056
H    -1.2521534745    -0.1068671713    -2.783990089
Si    -0.6466167855    1.9405331581    -0.2014858862
Si    1.2412076842    -1.6707843472    2.9242021517
Zr    -3.0038946864    -1.0153208969    -0.2305517762
Zr    1.8413844978    -1.6239986717    -0.8986035415
H    -1.6510006565    -2.5282526909    0.106887415
H    0.8384419985    -1.0353952521    -2.3448219511
N    -3.5622760627    -4.1188243411    -0.0327416351
H    -2.353372804    -3.0146717808    0.049354761
C    -3.1057386654    -4.7717018812    -1.2620282421
H    -2.0173042473    -4.6385367908    -1.4155148381
H    -3.3151626567    -5.8576793631    -1.2243361223
H    -3.646643844    -4.3673455385    -2.1294391214
C    -2.9706842677    -4.8089362551    1.1195273727
H    -1.87159693    -4.9056810364    1.0192376547
H    -3.1898389623    -4.2582651625    2.0479697068
H    -3.3966160377    -5.8259265856    1.2188368516
B    -5.1739180071    -4.1935878982    0.0583949116
H    -5.5008292745    -5.3006974638    -0.3918333055
H    -5.5113644506    -4.1204854251    1.242460329
H    -5.6814853863    -3.278286594    -0.5968028317
87
C31H50BNSi2Zr2 -> ZrHZrH_DMAB_Int2 @ B3LYP-GD3BJ def2svpp
C    -2.6617997148    -0.9406481212    -0.1470369656
C    -0.3015084634    -1.9855957913    0.3916149973
C    -1.4916244042    -1.4885015193    0.1009245774
C    -2.2357491876    2.0173130775    -1.0052109595
C    -0.068602991    -4.7320882317    1.89641897
H    -1.5113909597    1.5491977623    -1.6942294064
H    -1.0906105225    -5.0940882832    1.6899786344
H    -1.7997652843    2.9644601373    -0.636558943
H    0.2521082095    -5.1791654448    2.8563005494
H    -3.1275970264    2.2801714537    -1.5993017185
H    0.5897438402    -5.1320209582    1.1062533153
C    -4.2145462825    1.5154713692    1.2933244187
C    1.6944963548    -2.3827394954    2.728219163
H    -5.1421619828    1.4439751528    0.7048927493
H    2.501030439    -2.5244481687    1.9860870785
H    -4.0455092577    2.5866240963    1.5145198839
H    1.9284659591    -3.0139234134    3.6054334744
H    -4.3920298713    1.014250503    2.2609297254
H    1.7274791065    -1.3298466459    3.0607683025
C    -1.3335843293    1.1120437789    1.8156689805
C    -1.3175166103    -2.3389301981    3.3064800825
H    -1.7640378982    0.8408301739    2.7963319174
H    -1.2638118238    -1.2604091841    3.5321832682
H    -1.0249270924    2.1721237825    1.8702002877
H    -1.1790121311    -2.8949870779    4.2521072183
H    -0.4401975309    0.4895032352    1.6644329581
H    -2.3337631887    -2.5515361115    2.9334757785
C    1.2401099387    0.9925078739    -0.5824302999
C    -4.6895774722    -3.214378705    1.3422254599
H    0.2908752607    1.4961315565    -0.4248880602
H    -3.8390262486    -3.8121654716    1.6606094106
C    1.9949773262    0.3216977128    0.4062994104
C    -4.8694869488    -1.8336767516    1.6140390785
H    1.7326420093    0.2255898186    1.4567262119
H    -4.177681466    -1.2082254945    2.1686563889
C    3.1482024149    -0.2251671552    -0.2171572963
C    -6.0919966757    -1.4262803004    1.0324546901
H    3.9406903371    -0.7805315847    0.2842134491
H    -6.5161144752    -0.4249612389    1.0791588465
C    3.1181664997    0.148558764    -1.592623671
C    -6.6795308024    -2.5643300863    0.4037566355
H    3.8702464027    -0.1013954477    -2.34046726
H    -7.6336705629    -2.5919694648    -0.1216256668
C    1.9348405637    0.8923117455    -1.8197238656
C    -5.8189159555    -3.6714024755    0.6189041802
H    1.6159294787    1.3209747249    -2.7681490244
H    -5.9805114085    -4.6849728403    0.2565508173
C    2.266459838    -3.8192520874    -0.8671369145
C    -6.3601371904    -0.3968576731    -1.969142505
H    2.4324340539    -4.159755805    0.1538146688
H    -7.2646951522    -0.1886053672    -1.3989656624
C    3.1928463436    -3.0991765334    -1.6659389668
C    -6.1940209408    -1.4306448096    -2.9174725412
H    4.1911939016    -2.7867724916    -1.361774023
H    -6.9397481153    -2.1681833329    -3.2112484661
C    2.5903188994    -2.8576346786    -2.9255398048
C    -4.8743731548    -1.3295167097    -3.4464862163
H    3.0358173353    -2.3155112508    -3.7597785377
H    -4.4605548369    -1.9836597898    -4.2093279596
C    1.2969217631    -3.4484531644    -2.9160852544
C    -4.2240484897    -0.2481005017    -2.8139795888
H    0.593458392    -3.4486042343    -3.7459116045
H    -3.1995377565    0.0786209391    -2.9815548322
C    1.0981019965    -4.0433344103    -1.6446553678
C    -5.1402185047    0.3222681298    -1.8868930454
H    0.2073041308    -4.5704903025    -1.314808166
H    -4.9619058534    1.1932437174    -1.2673471006
Si    -2.6342958688    0.8544380223    0.4535084659
Si    -0.0124747428    -2.8348511358    2.0273514436
Zr    -4.6163076106    -2.0134879233    -0.960336245
Zr    1.2210122842    -1.5167141836    -1.2228982194
H    -3.3860226115    -5.5334709456    3.7798812129
H    0.2485362852    -0.9763832308    -2.7058724168
N    -3.1727766435    -3.7030593373    -1.7450434203
H    -2.6800053902    -5.2573093979    3.6847910315
C    -2.176166621    -3.2649086017    -2.7311511789
H    -1.4012297538    -2.6497428124    -2.2538710407
H    -1.6989012142    -4.14661275    -3.2025449237
H    -2.6387677738    -2.6687002001    -3.5248543081
C    -2.5011220891    -4.5690092806    -0.7646749155
H    -1.7404248312    -4.0044428013    -0.2104086291
H    -3.2261659862    -4.9989234618    -0.0635413688
H    -2.0123836811    -5.414811908    -1.2884874403
B    -4.4546668795    -4.3474108322    -2.3360584241
H    -4.5165861946    -4.2765184848    -3.5553535789
H    -4.6899398771    -5.4550340888    -1.8702036282
H    -5.4299671723    -3.6290393477    -1.9046147706
85
C31H48BNSi2Zr2 -> ZrHZrH_DMAB_Int3 @ B3LYP-GD3BJ def2svpp
C    -0.7665133223    -0.4642134177    0.0436315739
C    1.2504427305    -1.7695639923    1.109496582
C    0.2273478435    -1.1256597136    0.614615971
C    0.2709710049    1.6734176531    -2.0003091419
C    0.6965018235    -3.8194208409    3.2997545755
H    0.7678757432    0.7793550709    -2.4121691913
H    -0.3803041858    -3.7741130736    3.0579441566
H    0.9912883384    2.5124472289    -2.0001819028
H    0.8046899445    -4.0741689092    4.3707948225
H    -0.5448330958    1.9587908848    -2.6899603619
H    1.1248271256    -4.6488243916    2.708333839
C    -1.9110727113    2.515926824    -0.1201671133
C    3.3912530714    -2.3361178192    3.2424900511
H    -2.7227194511    2.228792843    -0.8101421813
H    3.864613769    -3.0451927291    2.5387314876
H    -1.5790116613    3.530602576    -0.4104826051
H    3.5693871821    -2.7067396182    4.2688534643
H    -2.3292277001    2.5880864236    0.8976546792
H    3.9149040429    -1.3682182878    3.1421974151
C    0.8161989548    1.9594899578    1.0791053642
C    0.8090755307    -0.8145437454    3.9956611569
H    0.301572723    2.0352368533    2.0549684115
H    1.2999244809    0.1557060248    3.7984390518
H    1.2309168801    2.9552997409    0.8367983586
H    0.9278187976    -1.0478728368    5.0700643472
H    1.6499760235    1.25061212    1.2099509743
H    -0.2698110595    -0.6846320139    3.7923236212
C    3.2444897851    0.2581877901    -0.9602107955
C    -3.0163628383    -1.3260287556    2.5069100926
H    2.5888471303    1.1210875983    -0.8928652537
H    -2.2681422714    -1.8605555257    3.0895625015
C    3.8474916732    -0.4111302656    0.1297079
C    -2.910049106    0.0106558897    2.0477915559
H    3.7270983804    -0.1584746431    1.1804231887
H    -2.0725527246    0.675587109    2.2390111398
C    4.6066285079    -1.4928856989    -0.3874443285
C    -4.0705602018    0.310927555    1.2909045907
H    5.2012677623    -2.1920255267    0.2002932425
H    -4.2952580136    1.2610498533    0.8111615905
C    4.5002247879    -1.4600996567    -1.8100684078
C    -4.9151794873    -0.8383897762    1.3118215281
H    4.9840555816    -2.1456779723    -2.5048257355
H    -5.896837616    -0.9206177338    0.8467561363
C    3.6511614    -0.3849027703    -2.1623216658
C    -4.2691678276    -1.8412091796    2.0740139058
H    3.3635453773    -0.0936101298    -3.1711367572
H    -4.6515266456    -2.8400595731    2.2767798786
C    2.471521689    -4.5431568722    -0.1107383576
C    -3.9008877468    -0.2036749256    -1.9629085715
H    2.7082063893    -4.7233408467    0.9368104794
H    -4.3141711247    0.7852070388    -1.7691884836
C    3.408516393    -4.3749537105    -1.1629123598
C    -4.6097188958    -1.437680337    -1.8740074552
H    4.4931133043    -4.4030214741    -1.0632449608
H    -5.6561925136    -1.5605477644    -1.5980332034
C    2.6860062504    -4.1602954372    -2.3647815871
C    -3.7235339045    -2.4766211572    -2.2547059903
H    3.1132535942    -3.983309866    -3.3517204869
H    -3.9696885428    -3.5354191631    -2.2975141391
C    1.2984149247    -4.2250752638    -2.0573165377
C    -2.4611347978    -1.8934856213    -2.5494397173
H    0.4870907392    -4.118469003    -2.7735786817
H    -1.5486533963    -2.4071810143    -2.848510024
C    1.1665741303    -4.4589387806    -0.6658996333
C    -2.5812280687    -0.4888275184    -2.3932317232
H    0.2315322243    -4.5529073731    -0.1175990835
H    -1.7882498834    0.2285608493    -2.5768170066
Si    -0.4051825258    1.3635930014    -0.2446405857
Si    1.5369011726    -2.1710619915    2.8893406903
Zr    2.2159021572    -2.1280904175    -0.8969768317
H    1.2155095617    -1.5597258304    -2.3564660585
Zr    -2.8584285506    -1.4823824314    -0.0517914651
B    -2.2643265334    -3.9238958495    0.5298265468
N    -2.0171099613    -5.2118945747    -0.0877384999
H    -2.2663855518    -3.9562536444    1.74436466
C    -2.1001439756    -6.440847471    0.6677112372
C    -1.9817121043    -5.4174313139    -1.5129941131
H    -3.0413924759    -7.0010341562    0.4653664039
H    -1.2591436324    -7.1196896671    0.413514826
H    -2.0558212381    -6.2283019288    1.746710439
H    -2.9504436449    -5.7936970626    -1.9154206815
H    -1.7417242698    -4.4780173981    -2.030440507
H    -1.2055894662    -6.1591250141    -1.7884996911
H    -1.4883893438    -2.9847823531    0.0927480033
H    -3.4265763786    -3.3571172762    0.1658508174
85
C31H48BNSi2Zr2 -> ZrHZrH_DMAB_TS2 @ B3LYP-GD3BJ def2svpp
C    -2.6252702003    -0.0270099111    -0.0033809775
C    -4.804338369    0.8963595507    1.14488585
C    -3.7019865196    0.454255451    0.5900929631
C    -3.2480165428    -2.0540454509    -2.231891779
C    -4.8662118893    2.7938225089    3.5749030213
H    -4.0793256059    -1.3649108435    -2.4535803704
H    -3.9347862236    3.2511381938    3.1960855634
H    -3.5821310943    -3.0899632832    -2.4277665562
H    -4.8522701691    2.8399006308    4.6800767787
H    -2.4372665783    -1.8277584841    -2.9478349529
H    -5.7125552294    3.4131076919    3.2269288925
C    -0.9164194891    -2.6584314975    -0.3931337995
C    -6.758038632    0.3865479227    3.4803147434
H    -0.1959659096    -2.169528508    -1.0710104782
H    -7.546723561    0.8798565659    2.8826981203
H    -1.0132113119    -3.7114614408    -0.7181187432
H    -6.9581808379    0.6012643382    4.5465169365
H    -0.4797469116    -2.6662705161    0.6205572825
H    -6.8577202163    -0.7048272368    3.3381380879
C    -3.7068608377    -2.7845869486    0.8026668592
C    -3.7345660169    -0.0704115933    3.8499041152
H    -3.1261363739    -2.9557124029    1.728026034
H    -3.8298111566    -1.1247723844    3.5328470475
H    -4.0315922392    -3.7701288079    0.4214104849
H    -3.8357337368    -0.0307740872    4.9501586134
H    -4.6008570534    -2.203968135    1.0865533383
H    -2.7142881347    0.2623352477    3.5889215361
C    -6.4814471182    -1.2703243825    -0.9515911255
C    -0.2918137921    1.347622294    2.2384230537
H    -5.6546091306    -1.9678592747    -0.8587025412
H    -1.0394021589    1.6706447081    2.9622867191
C    -7.2939413036    -0.8068291921    0.1101397338
C    -0.1281595099    0.0374722751    1.7313548232
H    -7.1957643604    -1.081258628    1.1575346283
H    -0.7205334281    -0.8291982812    2.0140286351
C    -8.2439893994    0.099058562    -0.4312046064
C    0.9076101578    0.0709871621    0.7566056308
H    -9.0255244623    0.615078007    0.1266611803
H    1.2866460963    -0.7803074865    0.1931020942
C    -8.0271295994    0.1702483436    -1.8385109426
C    1.4191104729    1.4040592053    0.7122960358
H    -8.600843866    0.7643216628    -2.5489325762
H    2.2426106727    1.7548277102    0.0915401136
C    -6.9345115064    -0.6728363662    -2.1581414987
C    0.6759735133    2.1904609974    1.6213084823
H    -6.5232388951    -0.8431558702    -3.1514497503
H    0.802352882    3.2548028473    1.8101617844
C    -7.1668046272    3.3121443019    0.2660565867
C    -0.5528722839    0.5419018722    -2.5658095619
H    -7.7357281709    3.1901875156    1.1885147266
H    -0.4371353385    -0.5329786715    -2.6964026699
C    -7.6818165244    3.2088898397    -1.0572503276
C    0.5008148836    1.4726070607    -2.343938619
H    -8.7121571344    2.9768890794    -1.3239739822
H    1.5599894695    1.2293983076    -2.2681308042
C    -6.6203422961    3.4411729149    -1.9616582257
C    -0.0693553742    2.7649243011    -2.2463457277
H    -6.6815962052    3.409812156    -3.0492047477
H    0.4654111724    3.6952940759    -2.056673244
C    -5.4506695391    3.7243695971    -1.1980041256
C    -1.4767471174    2.6348718413    -2.4311660201
H    -4.4633166552    3.9461909672    -1.5980154627
H    -2.1980391269    3.45004001    -2.4007315671
C    -5.7928799936    3.6637486429    0.1729609017
C    -1.7747667085    1.2674326111    -2.6425317541
H    -5.112402171    3.829144172    1.0021731023
H    -2.770344845    0.8529880118    -2.7925227278
Si    -2.6312807511    -1.8465252921    -0.4472421052
Si    -5.0343585176    1.0034283748    2.9864760808
Zr    -6.0276560274    1.2789363406    -0.7192988308
H    -4.9775435441    1.1521565275    -2.2471180077
Zr    -0.9301020123    1.4513573227    -0.2416508942
B    -2.0932560634    4.218723982    0.8820018655
N    -1.5928505845    5.5165679124    0.4791115838
H    -1.9015428257    3.902976096    2.0485155206
C    -0.3793604592    6.0346912388    1.0585472142
C    -1.8769512138    6.0515007785    -0.8288879887
H    0.5328689773    5.7085134508    0.5004317167
H    -0.3732878817    7.143949827    1.0612729283
H    -0.2779764895    5.6873352838    2.0998108468
H    -1.1110135824    5.7633421995    -1.5884870436
H    -2.8564013461    5.6918076941    -1.1826349148
H    -1.9060829179    7.1603502956    -0.8120694439
H    -3.1330630058    3.8528420095    0.3708859733
H    -1.1985925431    3.2467887378    0.226759964
85
C31H48BNSi2Zr2 -> ZrHZrH_DMAB_Int4 @ B3LYP-GD3BJ def2svpp
C    -1.4086773823    -0.2220403209    0.0103178993
C    -2.796089751    1.6562972761    1.1799143906
C    -2.2119233631    0.616463106    0.5758498441
C    -0.9518745546    -2.4432557505    -2.1218433002
C    -2.5459689565    2.7139529482    4.1675091258
H    -1.4588359786    -1.846457927    -2.9016416015
H    -1.9386788077    3.4593696079    3.6269552994
H    -1.1439540975    -3.5105939014    -2.3390953492
H    -1.9093497778    2.2658491458    4.9517181754
H    0.1363101915    -2.2760846842    -2.2152662945
H    -3.3619540221    3.2492877411    4.6855607123
C    -0.5744367804    -3.0199295663    0.8643422232
C    -5.1095291389    1.2974894435    3.1172104463
H    0.4996215404    -2.7647560321    0.8093490898
H    -5.6007779499    2.1809920636    2.6747200429
H    -0.6743461851    -4.1051899013    0.6763705561
H    -5.433029331    1.2168356369    4.1719238536
H    -0.9192861444    -2.8194902705    1.8950191988
H    -5.4875941001    0.4070879513    2.5822855177
C    -3.4038674553    -2.5053460811    -0.2597293478
C    -2.6129363774    -0.331451395    3.5729924587
H    -3.7993626525    -2.267223449    0.7450923491
H    -2.9986301236    -1.1234725748    2.9059258209
H    -3.5493440191    -3.5874260332    -0.4353823771
H    -2.9855992333    -0.5349540243    4.5944347524
H    -4.016098577    -1.956534522    -0.9984361716
H    -1.514473161    -0.4209774866    3.5905677944
C    -4.3193677478    1.1982318332    -1.7734214582
C    0.4541646148    1.4316645149    2.690864237
H    -3.4913417456    0.5355221707    -2.0215366824
H    -0.3573017728    1.5738925638    3.3964801146
C    -5.1851639117    1.0462706397    -0.6619191538
C    0.86449526    0.2043308755    2.1183569985
H    -5.1464792863    0.2389832644    0.0660822822
H    0.4040939774    -0.7667766227    2.281352749
C    -6.0853843853    2.1431441355    -0.6531178883
C    1.960383337    0.469771334    1.2565647043
H    -6.8903774131    2.3035492578    0.063711641
H    2.508706876    -0.2711750961    0.6746953657
C    -5.7915669815    2.9573632902    -1.7882055449
C    2.2495340507    1.8641437388    1.3345424326
H    -6.3229160441    3.8624394199    -2.0802565588
H    3.0512069933    2.3805891709    0.809251994
C    -4.7016147706    2.3724065245    -2.4795438946
C    1.3126179285    2.4609704147    2.2098619828
H    -4.2442005503    2.7493602384    -3.3925318903
H    1.2562778593    3.5136023317    2.4772671002
C    -4.2339635348    4.6078454552    1.8981368003
C    0.3295491266    0.9544096429    -2.2948957974
H    -4.3469124859    4.1363792782    2.869677991
H    0.1163892796    -0.0697780579    -2.5870729246
C    -5.2842652949    4.8944002706    0.986596113
C    1.5722984834    1.449105473    -1.8312164202
H    -6.3417590879    4.6789186549    1.1384895704
H    2.4884896994    0.8705487724    -1.715222223
C    -4.7154946181    5.5551625187    -0.1363036001
C    1.4175540021    2.8394499298    -1.5620357818
H    -5.2566642559    5.9181587997    -1.0097554719
H    2.1855495289    3.5127243955    -1.1905777524
C    -3.3165654573    5.6681836362    0.0785823101
C    0.0823087268    3.2032068974    -1.8690780104
H    -2.5969805991    6.1369674974    -0.5878403816
H    -0.3566386924    4.1929125926    -1.7753318801
C    -3.018868562    5.0726049006    1.3333367995
C    -0.5927896871    2.0346219513    -2.307060418
H    -2.0250304259    4.9799258661    1.7665333004
H    -1.6371590223    1.9858471413    -2.6042911204
Si    -1.577947714    -2.0132437536    -0.3873510785
Si    -3.2140071011    1.3713707524    2.9916697561
Zr    -3.8332448494    3.181053792    -0.1994644411
H    -2.7286932732    3.7628837775    -1.5418601026
Zr    0.0009837938    1.6350459026    0.1611282415
B    0.6214512331    5.957916148    0.6763260286
N    1.8652641323    5.9989725982    0.046368579
H    0.5547158879    5.6377325546    1.8430998312
C    3.1084200717    5.6388011583    0.7049325491
C    2.0479674107    6.4445179137    -1.325648666
H    3.622685238    4.8200303642    0.1624397951
H    3.806092346    6.4991648315    0.7386374888
H    2.9114364627    5.3044924979    1.7338234865
H    2.5317714687    5.6608354393    -1.9402717004
H    1.0744374028    6.6869106211    -1.7755982346
H    2.6919784396    7.345494245    -1.3656632118
H    -0.3598188216    6.2962347974    0.0531920922
H    -0.639533451    3.3122510947    0.603115845
87
C31H50BNSi2Zr2 -> ZrHZrH_DMAB_Intx @ B3LYP-GD3BJ def2svpp
C    -2.2157652397    -0.6512791808    0.025451604
C    0.173544925    -1.6341539541    0.5506968867
C    -1.0302079933    -1.1658911645    0.2686948861
C    -1.9631764264    2.2978839809    -0.9532855632
C    0.5119014768    -4.268288775    2.2333391217
H    -1.2500066427    1.8499402746    -1.6658399255
H    -0.5088604661    -4.6657872345    2.0910757336
H    -1.5584178286    3.2749331214    -0.6297369349
H    0.8755157425    -4.6399575471    3.2098377365
H    -2.8939999942    2.5004832807    -1.5096925381
H    1.1507758731    -4.708759245    1.4490462323
C    -3.8031673105    1.7731866492    1.448687349
C    2.2143141955    -1.7954423086    2.860457624
H    -4.7551234044    1.523404148    0.9562620517
H    3.0066351367    -1.9339094854    2.1031402013
H    -3.7452808353    2.8756542998    1.5245837583
H    2.5080243177    -2.3582700363    3.7657449213
H    -3.8496622118    1.3831466305    2.48091578
H    2.1947174684    -0.7240956565    3.1293025656
C    -0.8703421071    1.5340572449    1.8308968355
C    -0.7803927589    -1.8292491552    3.5060820068
H    -1.2344257781    1.2973907824    2.8464380028
H    -0.7464745262    -0.7396129744    3.6747314107
H    -0.5969716426    2.6051357213    1.8161061171
H    -0.6121518261    -2.3327128352    4.4761610245
H    0.0353184314    0.9352188878    1.6588041872
H    -1.7983542931    -2.0819006893    3.1634602566
C    1.5954099296    1.2952062579    -0.6987643648
C    -4.1094230866    -2.9194077046    1.6481783303
H    0.6250497779    1.7665334412    -0.5703724269
H    -3.2055771451    -3.4296418224    1.9721503356
C    2.3960829957    0.7514286849    0.331617764
C    -4.3942839492    -1.5455716324    1.8597003937
H    2.1568460692    0.7400574614    1.391737511
H    -3.7502451081    -0.8423840334    2.3770437045
C    3.5642021812    0.2033926066    -0.2628006615
C    -5.6516678817    -1.2633556613    1.2786255242
H    4.3911605931    -0.2650383297    0.2705945144
H    -6.1545643856    -0.2977532465    1.2865863464
C    3.4958192404    0.4493646081    -1.6650642066
C    -6.1529281672    -2.4699354289    0.707828833
H    4.2471176894    0.1663975073    -2.4019357571
H    -7.106220437    -2.5958467211    0.1952409176
C    2.2752750073    1.1139067918    -1.9353788739
C    -5.2052334727    -3.4957625573    0.961009627
H    1.9212072759    1.4388394048    -2.9120922503
H    -5.2905073031    -4.5327929261    0.6416679718
C    2.8158651793    -3.4834361623    -0.5698632712
C    -5.992200217    -0.3387402777    -1.7342437766
H    3.004944842    -3.7327408804    0.473223722
H    -6.9067946586    -0.174693457    -1.1657902403
C    3.7071684847    -2.7971036023    -1.4357943549
C    -5.7684807798    -1.3753759566    -2.6667419361
H    4.6952647006    -2.423175381    -1.1694941635
H    -6.4704013867    -2.159784467    -2.9461841694
C    3.0848741391    -2.6833073966    -2.7039550903
C    -4.4578333335    -1.2058481703    -3.2013254532
H    3.50158426    -2.1944418583    -3.5846261438
H    -4.0068770516    -1.844898876    -3.9560829387
C    1.8144709862    -3.3174019519    -2.6304680866
C    -3.8720235908    -0.075419151    -2.5917230784
H    1.1039659813    -3.4114816788    -3.448899537
H    -2.8723674127    0.3096686    -2.7780361363
C    1.6491194391    -3.8123370387    -1.3122015822
C    -4.8164197629    0.453736026    -1.6680626677
H    0.7809366449    -4.3428963517    -0.9307324515
H    -4.6917455878    1.3465479185    -1.0654202013
Si    -2.2315982571    1.1645144469    0.5563032033
Si    0.5148262083    -2.3661118222    2.2330636352
Zr    -4.1510805331    -1.8260888456    -0.7061589338
Zr    1.6813009952    -1.2561949922    -1.1054014921
H    -0.8831448099    0.9556954253    -4.4027734435
H    0.6857205793    -0.8947706531    -2.6204584917
N    -2.6704872616    -3.5081046509    -1.4476672557
H    -0.5176653703    0.4659699823    -3.9399848951
C    -1.6934631167    -3.08117157    -2.4572182617
H    -0.919348551    -2.4482062282    -2.0038408667
H    -1.2129658766    -3.9671529985    -2.9174735873
H    -2.1755438533    -2.50659158    -3.2551657906
C    -1.9732834838    -4.3286226821    -0.445455378
H    -1.2191144638    -3.7315158777    0.0841733601
H    -2.6862216372    -4.7478204008    0.2744746267
H    -1.4718665683    -5.1808861486    -0.9461751585
B    -3.9417767356    -4.1967128685    -2.0113995113
H    -4.0118021377    -4.1588890361    -3.2320551768
H    -4.1505268328    -5.2971300792    -1.5157952286
H    -4.9298380051    -3.4877321876    -1.5958973606
85
C31H48BNSi2Zr2 -> ZrHZrH_DMAB_cat @ B3LYP-GD3BJ def2svpp
C    -1.5783134143    -0.8874728141    -0.3706083357
C    -3.6143978766    -2.51837156    -0.0502632359
C    -2.6151154    -1.6684791712    -0.2246776069
C    -2.0445390553    2.120637816    -0.171435465
C    -2.7292357177    -5.4848133076    -0.540453785
H    -3.04622598    1.9282001284    0.2523896618
H    -1.9859844623    -5.2024476408    0.2235895175
H    -2.0720732144    3.0856561343    -0.7115349112
H    -2.2198964622    -6.0573320514    -1.3377131532
H    -1.3493738639    2.2280491219    0.6808346787
H    -3.4552707482    -6.1747547435    -0.0720019144
C    0.2306664774    1.0414016087    -1.9390471844
C    -5.334746811    -4.6111671245    -1.7467166177
H    0.961765773    0.9839442605    -1.1118102641
H    -5.9319081193    -4.9190848909    -0.8715735093
H    0.304313885    2.0492795935    -2.387672364
H    -5.1867436818    -5.5103617247    -2.3741350729
H    0.5403813376    0.3108980771    -2.7081654638
H    -5.9286661717    -3.8946263038    -2.3381936954
C    -2.7114906208    0.6289785776    -2.7899199099
C    -2.8020532799    -3.3946757578    -2.8829089549
H    -2.4176222176    -0.1748967243    -3.4889481271
H    -3.4818640643    -2.710139632    -3.4234254281
H    -2.7325291124    1.5817701895    -3.3508419129
H    -2.5791831665    -4.2474119026    -3.550378353
H    -3.740837317    0.4101686559    -2.4511155475
H    -1.8692237407    -2.8385643363    -2.6948733678
C    -6.0146761941    -0.071064427    -0.4004262521
C    0.2552260587    -3.8163833524    -1.0320058249
H    -5.2807223142    0.7067348847    -0.6038361586
H    -0.5738837333    -4.3330632737    -1.5059595676
C    -6.1241080198    -1.3071665358    -1.0851745027
C    0.7888805868    -2.5682806015    -1.4281749985
H    -5.4978074308    -1.6232049465    -1.9146154914
H    0.4341263189    -1.9543876212    -2.2525635876
C    -7.1728128081    -2.0511178011    -0.4880245923
C    1.8438340177    -2.2412067724    -0.537084448
H    -7.5124174898    -3.0387564235    -0.792344526
H    2.4638354685    -1.3461617184    -0.5853935868
C    -7.7372806184    -1.2536168747    0.5512613194
C    1.9839049963    -3.3188365666    0.3877815621
H    -8.581526356    -1.528035599    1.1826437757
H    2.7194788804    -3.3844327544    1.1886673199
C    -7.030585084    -0.0277834626    0.5937583531
C    0.9963880678    -4.2862114462    0.0878209104
H    -7.215466089    0.7967208337    1.2800696387
H    0.8335856305    -5.2262212586    0.6123854437
C    -4.9298629707    -4.2841085809    2.0439778916
C    0.4106320187    0.0369010095    2.0508134128
H    -4.2930382151    -4.9135643951    1.4312740298
H    0.4948510039    0.9327027023    1.4373888616
C    -6.3340647459    -4.1312965328    1.9305464377
C    1.4569528747    -0.8739173801    2.3490303775
H    -6.9803700864    -4.6403614405    1.2168492263
H    2.4872932177    -0.7990352979    2.0028121754
C    -6.7608749423    -3.2286968556    2.9485123075
C    0.9255015313    -1.8995332146    3.1726075898
H    -7.7869049306    -2.9230047638    3.1489582591
H    1.4690287296    -2.7592034043    3.5643496959
C    -5.6170524613    -2.8336412662    3.6869319007
C    -0.4464648348    -1.6043969517    3.4065644717
H    -5.6149831427    -2.1541795808    4.5365216041
H    -1.1241875396    -2.1950167404    4.018534923
C    -4.4808568915    -3.4643867766    3.1109300063
C    -0.7642870025    -0.4106925936    2.7121584321
H    -3.4405593065    -3.3596478054    3.4155108171
H    -1.737220934    0.0755736499    2.6855196717
Si    -1.5249536113    0.6999581671    -1.3131280101
Si    -3.6156837007    -3.960108604    -1.2650699085
Zr    -5.3849989818    -1.8734498343    1.3175960686
N    -3.7582286453    0.5761436329    3.7610701344
B    -4.3835822831    0.1800445974    2.5146805124
C    -3.7016943492    1.9603024537    4.1719750737
H    -4.5895086254    1.1056556293    1.7550855343
H    -3.7670785713    -0.7853629698    1.9121775029
H    -5.5601234367    -0.4496465757    2.6691865884
H    -4.4485395635    2.1993630735    4.9630320041
H    -2.7020039007    2.2102940894    4.5853066436
H    -3.8929395917    2.6207723858    3.3125643486
C    -3.4314403759    -0.3480122842    4.816527362
H    -4.2095667471    -0.3799554759    5.6136858752
H    -3.3159594652    -1.3643897419    4.4146840922
H    -2.4763756441    -0.0709766254    5.3059057411
Zr    -0.2240220352    -2.1569107112    0.9104179945
H    -1.0547155868    -3.6057656686    1.7256890465
99
C33H58B2N2Si2Zr2 -> ZrHZrH_2DMAB_Int1 @ B3LYP-GD3BJ def2svpp
C    -0.658597711    -0.2349467301    -0.4892490573
C    -2.4803875602    -2.0854650116    -0.0960288273
C    -1.5959119618    -1.1229734348    -0.3102696335
C    -1.2626366437    2.7606163879    -0.3833232857
C    -1.4381164247    -4.9852264333    -0.6111940335
H    -2.2103728118    2.523396497    0.1334599323
H    -0.7832830265    -4.6731371948    0.2195260238
H    -1.4132448759    3.6824695228    -0.9756294267
H    -0.8143375058    -5.4764292584    -1.3800674132
H    -0.5125367774    2.9805893051    0.3969527701
H    -2.1334160847    -5.7550335665    -0.2287448054
C    1.0061347142    1.7113176057    -2.17829265
C    -4.0744691932    -4.1807701262    -1.8790364068
H    1.772929799    1.683118881    -1.3830256431
H    -4.6677623352    -4.5855763059    -1.0430047012
H    1.0303406006    2.7155393213    -2.6402628908
H    -3.8952104548    -5.0134981567    -2.5852464798
H    1.3022191419    0.9815814455    -2.9534948962
H    -4.6870538934    -3.4308759727    -2.4080474777
C    -1.9208708971    1.1469766292    -2.935974751
C    -1.5779510997    -2.8705565391    -2.939110537
H    -1.6286370363    0.3005830012    -3.5835565869
H    -2.3085286993    -2.2638368989    -3.5058153036
H    -1.9424475498    2.0618205809    -3.556930411
H    -1.2589133653    -3.7059380356    -3.5892128128
H    -2.9496906944    0.9555026488    -2.582700244
H    -0.7083605593    -2.2234954872    -2.7409484011
C    -4.797395544    0.3787520597    -0.3120268222
C    1.3692535024    -3.0092529865    -0.9218778274
H    -4.0265580849    1.1385099538    -0.4246484385
H    0.5922386679    -3.544799457    -1.457044614
C    -4.9339963733    -0.7912259075    -1.103466849
C    1.9307006577    -1.7674467887    -1.3038142095
H    -4.2910314089    -1.0684987274    -1.9344517062
H    1.6489986034    -1.1759645502    -2.1718692383
C    -6.0355319427    -1.532027627    -0.609858356
C    2.9149327758    -1.4223204521    -0.3403360171
H    -6.4033102506    -2.4755565085    -1.0090477061
H    3.5406053657    -0.5303311145    -0.3633123929
C    -6.6004679674    -0.8028877811    0.4780670036
C    2.9766224077    -2.4731377095    0.6223669986
H    -7.4803787391    -1.088224202    1.0529066448
H    3.6333132475    -2.5304192324    1.4897859487
C    -5.844575364    0.3835111337    0.6479072145
C    2.0199932599    -3.451053058    0.2621780536
H    -6.0224205731    1.1563835281    1.3939460134
H    1.8421345103    -4.3795891388    0.8002049526
C    -5.3223154537    -3.8680655776    1.5797228208
C    1.3681759376    1.0087564181    1.7892637546
H    -5.9058427736    -4.2979938413    0.7674838815
H    1.56196743    1.8009525573    1.0669110414
C    -5.8354278446    -3.0669364186    2.6396056365
C    2.3327749043    0.1208289206    2.3351826147
H    -6.8743766313    -2.7702106755    2.7744423912
H    3.3964641928    0.108304063    2.1016117189
C    -4.7635005859    -2.7545062663    3.5096881603
C    1.6723170896    -0.757376313    3.2274710096
H    -4.8354519518    -2.1592549878    4.4170267032
H    2.1387445685    -1.5763050417    3.7757224005
C    -3.5825407315    -3.3434560647    2.9788356091
C    0.2969348101    -0.3845524747    3.2629834832
H    -2.5777035024    -3.271302377    3.3880895367
H    -0.4780036624    -0.8551055313    3.8587140344
C    -3.9336838193    -4.0506331446    1.8019967095
C    0.1118295432    0.7060225113    2.3816139493
H    -3.2502651722    -4.6286633331    1.1887701967
H    -0.8313812866    1.2014367287    2.1695041983
Si    -0.7123558406    1.3190407969    -1.4865730008
Si    -2.3858604476    -3.4977854631    -1.3410712791
Zr    -4.3013485211    -1.5776647089    1.2712524143
N    -2.7798913918    0.4990852781    4.1043277996
B    -3.2535088328    0.2218636676    2.7647113562
C    -2.636898958    1.8513900591    4.5933528923
H    -3.2769631616    1.1930104078    2.0310651499
H    -2.659302947    -0.7686749079    2.1850765558
H    -4.4981606995    -0.2935359333    2.7377123138
H    -3.4314820037    2.1232698903    5.3244283421
H    -1.6612178263    1.9881848569    5.1047798295
H    -2.687105708    2.565762016    3.7576511637
C    -2.6799002025    -0.4957688169    5.1399073515
H    -3.5725431288    -0.5164380363    5.8072764333
H    -2.561841524    -1.4992706963    4.7054597985
H    -1.8013035589    -0.3072473204    5.7893546703
Zr    0.7420604346    -1.3070898059    0.9239243185
H    -0.022814254    -2.7243470733    1.8754154613
H    0.525415653    -3.6332045672    3.0260317052
N    0.6401779471    -4.3391509261    3.7872777311
B    2.2305285037    -4.6741713143    3.9030913597
C    0.1124892792    -3.7362974045    5.024975529
C    -0.147813917    -5.5182050308    3.3793773215
H    2.3449248999    -5.4792240658    4.8302436995
H    2.5647590602    -5.1500889202    2.818553549
H    2.7957812142    -3.6042281445    4.1377365871
H    -0.949062621    -3.455028671    4.9068323805
H    0.2136664592    -4.4607876693    5.8479123389
H    0.7031789426    -2.8423295691    5.2686534232
H    -0.0211443934    -6.3115503327    4.1325524556
H    -1.217392822    -5.2618301594    3.279493186
H    0.2326789602    -5.8822536958    2.4144627095
99
C33H58B2N2Si2Zr2 -> ZrHZrH_2DMAB_TS1 @ B3LYP-GD3BJ def2svpp
C    -0.9392828308    -0.4149576653    1.022209011
C    1.2746326519    -1.1714547091    -0.1887624047
C    0.157200439    -0.8051595485    0.4083919683
C    -0.2605101747    1.3738118048    3.5029367021
C    0.5771115474    -3.33229348    -2.3377687367
H    0.3816669721    1.9093026635    2.785543386
H    -0.4525635148    -2.9432665833    -2.4068779832
H    0.2721869308    1.3102133001    4.4703038454
H    0.5403129895    -4.4214832757    -2.5269456576
H    -1.1619044196    1.9901075589    3.6673983386
H    1.1610544919    -2.8752142882    -3.1559057083
C    -2.1362147014    -0.9636396754    3.9728858256
C    3.0631784378    -3.7779629277    -0.6636865311
H    -3.0857302016    -0.4370150727    3.7827233607
H    3.7518575419    -3.286154307    -1.3707925852
H    -1.8625820904    -0.772717593    5.0277195791
H    2.9593715201    -4.8309635065    -0.9859475204
H    -2.3270476503    -2.046936853    3.8799154324
H    3.5473890014    -3.7898778836    0.3281348479
C    0.7528762139    -1.5137486999    3.3789261797
C    0.3452828316    -4.0180481273    0.6371557922
H    0.4692131333    -2.5733643578    3.2570001231
H    0.8941022386    -4.0877297531    1.5929057508
H    1.0311212605    -1.3556832557    4.4373051482
H    0.1759216938    -5.0463204817    0.2678884992
H    1.6380492501    -1.3358128674    2.7497355664
H    -0.6340963015    -3.5592125124    0.8503967133
C    3.793410351    0.2124221508    1.8478867428
C    -3.0948162847    -2.5209074647    -0.356975326
H    3.1252426715    0.4307840396    2.6783460623
H    -2.3012520497    -3.0928764223    -0.8364623857
C    3.9629688701    -1.0560836993    1.2444602011
C    -3.1597636265    -2.2036899841    1.0234750873
H    3.4442681858    -1.9660755997    1.5294630848
H    -2.4347899135    -2.5002445647    1.7716668195
C    4.9062871678    -0.9207129749    0.1939570281
C    -4.322146865    -1.430573109    1.2438595342
H    5.2617311656    -1.7217844039    -0.4520205065
H    -4.6603289429    -1.044435582    2.2039387395
C    5.3491068514    0.4353888454    0.1752696018
C    -4.9961171805    -1.2892551107    -0.0059764849
H    6.0960764763    0.8609446761    -0.4931676707
H    -5.9362163037    -0.7732089566    -0.1892238862
C    4.6656094986    1.1315597532    1.1982876286
C    -4.2481338359    -1.9888177549    -0.9815613391
H    4.7851398887    2.1849026495    1.4424203776
H    -4.5077889099    -2.0461602392    -2.0342341172
C    3.2521464006    -0.716724941    -2.8493174002
C    -3.3836214969    1.6973120039    1.66016298
H    3.4185406888    -1.7911982868    -2.8823232555
H    -3.384993005    1.312696031    2.6772380309
C    4.2559347167    0.2842612587    -2.7719436
C    -4.5032805394    1.7415896088    0.7796153558
H    5.3294214661    0.1076471806    -2.7217457358
H    -5.5115336933    1.3968690748    1.0031308807
C    3.6175297675    1.5486634859    -2.766156834
C    -4.0822387821    2.3362888968    -0.4327991581
H    4.1094086182    2.519770496    -2.7141269488
H    -4.7010782626    2.4810880545    -1.315610208
C    2.2124764406    1.3269785232    -2.8794375845
C    -2.7061858199    2.6656418826    -0.2980451201
H    1.4463644072    2.0993950276    -2.9030125577
H    -2.0804506687    3.1447572989    -1.046377385
C    1.9910082442    -0.0645700628    -2.9407442626
C    -2.2783430701    2.2865126591    0.9938615293
H    1.0258345706    -0.5555506665    -3.0199457916
H    -1.2723191143    2.4133164303    1.3826446331
Si    -0.6827486976    -0.3755639941    2.8939717233
Si    1.3280136053    -2.9999962501    -0.6244334232
Zr    -2.8799349027    0.075469073    -0.2137463538
H    -0.4318846435    0.8440216776    -0.8820736815
N    -2.8605813672    0.3304488703    -2.6203077188
H    -0.6005297555    1.1811035641    -1.5387429217
C    -2.3564701768    1.5858048711    -3.2187052832
H    -1.3109601892    1.8037716575    -2.93217964
H    -2.3933924569    1.5062860194    -4.3196754441
H    -2.9902074941    2.4343365411    -2.936413337
C    -2.0464452617    -0.755427083    -3.1982696402
H    -0.9895260822    -0.6698846639    -2.8878852406
H    -2.4201075477    -1.738749635    -2.8883651807
H    -2.0859197416    -0.7223556483    -4.3040041816
B    -4.4297514653    0.2113014442    -3.134913393
H    -4.610242134    1.0624706292    -4.0066109627
H    -4.5995480625    -0.9155022417    -3.5998991709
H    -5.1913665201    0.415688349    -2.1887644566
Zr    2.9274557298    0.4272076112    -0.575813977
H    1.516295348    1.3484517898    0.5833884971
H    2.9425915886    2.3933385701    -0.2930445314
B    1.7016201526    2.5629854681    0.1918242729
N    1.5953653995    3.5418685045    1.2607723002
H    0.9986997915    2.8202697845    -0.7652935745
C    0.9890317326    4.8327856653    1.0193859207
C    2.430424232    3.5238407893    2.4359761316
H    0.3957011706    5.1611715981    1.8974044829
H    1.7424654501    5.6294188739    0.8207252377
H    0.3146125698    4.7815278436    0.1508632256
H    1.9019523798    3.9631087524    3.3044793605
H    2.7040736293    2.4942533494    2.7044832675
H    3.3724028781    4.1047216024    2.2992937075
99
C33H58B2N2Si2Zr2 -> ZrHZrH_2DMAB_Int2 @ B3LYP-GD3BJ def2svpp
C    -0.7019534569    0.1758587618    0.0774827898
C    -0.1051585364    2.9912093831    -1.1841233179
H    0.5097442798    2.4118666205    -1.8901742503
H    0.4263327441    3.9324344855    -0.9492124057
H    -1.0353361015    3.2657987718    -1.7110743339
C    -1.8319562786    2.9940838276    1.281583174
H    -2.784655221    3.0126406579    0.7291009328
H    -1.4823161836    4.0410535096    1.3603788625
H    -2.0393666784    2.64688068    2.3079685028
C    1.0445443028    2.2869231027    1.5806230131
H    0.7613843121    2.0751423028    2.6272843873
H    1.3916975519    3.3355071124    1.5346720882
H    1.8846252619    1.6254164464    1.323750308
C    -3.0357894594    -1.4885099652    2.1119895251
H    -2.3160298952    -2.1681015757    2.559685792
C    -2.9263708079    -0.0763240519    2.0972485774
H    -2.0988774813    0.4877637898    2.5144762083
C    -4.0681590718    0.4447167281    1.4421671953
H    -4.2902748482    1.4976896224    1.2839410495
C    -4.8933487332    -0.6548908981    1.060732125
H    -5.8585214038    -0.5966195946    0.5595439376
C    -4.2590670499    -1.8457404822    1.4924784052
H    -4.6313014933    -2.8578143343    1.3453582639
C    -4.4274033619    0.6917535006    -1.7690891556
H    -5.3549480046    1.021758319    -1.303177813
C    -4.252026424    -0.4831987468    -2.5321587491
H    -5.0125424093    -1.2299836111    -2.754225251
C    -2.8961655049    -0.5196262112    -2.9727942786
H    -2.4559496951    -1.2906900188    -3.5999748182
C    -2.2415370108    0.6340099569    -2.4885251961
H    -1.1974752617    0.8829848452    -2.6526269156
C    -3.1813903626    1.374909885    -1.7204790731
H    -3.0005932557    2.327244576    -1.2311381712
Si    -0.4366455856    2.0218253944    0.4210608619
Zr    -2.8175548251    -0.7764258032    -0.3978013627
H    3.1233959373    -3.2256131523    5.8962245041
N    -1.6928600177    -2.8363209012    -0.7363656315
H    2.7997245578    -2.6134818429    5.5734653738
C    -0.6617623268    -2.8604860065    -1.7799676832
H    0.2755071837    -2.455409073    -1.3827924992
H    -0.4946409455    -3.9017552265    -2.1235966444
H    -0.9597691941    -2.2552254061    -2.6403062254
C    -1.1548625581    -3.5410466174    0.4353943316
H    -0.350004944    -2.9531947515    0.9001517846
H    -1.9446129061    -3.7351553563    1.1697554668
H    -0.741967208    -4.5227311765    0.1266011466
B    -3.0786481114    -3.3532699163    -1.2029793582
H    -3.1382645282    -3.5231365285    -2.413702062
H    -3.502619062    -4.2811866833    -0.5246815746
H    -3.905225663    -2.4017146909    -0.9621924179
C    0.4691158674    -0.419944275    0.0935976426
C    1.6757217807    -0.9632532481    0.1478148706
Si    2.1114408824    -1.6112127487    1.8585398045
Zr    3.0700410373    -0.8209683554    -1.7283503016
C    2.330317802    -3.5024535549    1.9833900134
C    3.7360778614    -0.913904414    2.5619182343
C    0.7505626114    -1.1668139168    3.1035329732
H    1.4940878576    -4.0712259486    1.5425139094
H    2.3786729786    -3.7680577917    3.0558779139
H    3.2653579467    -3.8604929828    1.5203992418
H    4.5962284659    -1.0690032396    1.8867536422
H    3.9647376005    -1.4289536214    3.5132464747
H    3.6643127156    0.1658675409    2.7830191179
H    0.605166211    -0.0761232469    3.1685022172
H    1.0116617044    -1.543659585    4.1097212809
H    -0.2164267291    -1.6084783577    2.8128221883
H    1.1347608808    -0.789141175    -2.3864607007
B    1.3242406732    -0.0937665508    -3.4411091509
N    0.4505938071    -0.4463587789    -4.5479088178
H    1.3110022514    1.0908418522    -3.173840863
C    -0.0117057002    0.5707260238    -5.4668564091
C    0.3801285042    -1.776383616    -5.0984756709
H    0.6154832714    0.6358797242    -6.3857610608
H    -1.0504954484    0.3624096116    -5.7955151207
H    -0.0009745765    1.5582825925    -4.9804508715
H    1.1424060448    -1.9565686272    -5.8923992488
H    0.5283058109    -2.5308546273    -4.3140684137
H    -0.6125207706    -1.9644101837    -5.5539324987
H    2.6229865713    -0.4020017085    -3.6202732155
H    1.8452245525    -3.4463530693    -3.2479045147
C    2.746880065    -3.1987183602    -2.6956826377
C    3.9563861705    -2.6891636673    -3.2543376445
C    2.9308363914    -3.3564406981    -1.3057785804
C    4.8848268025    -2.5367603984    -2.2003336944
H    4.1348325809    -2.4756426076    -4.3077047469
C    4.2444813886    -2.9186716342    -0.9865643363
H    2.1893244633    -3.7250227032    -0.6051357876
H    5.9119230122    -2.1896122433    -2.2966597888
H    4.6990589822    -2.9200957095    0.002877795
H    2.5135505146    2.3085603224    -1.1017197333
C    3.3987794755    1.6916707674    -1.2304487326
C    4.0812935506    0.9960679167    -0.1996202078
C    4.0838212212    1.4502235949    -2.4477042814
H    3.8144920789    0.9996612213    0.8505130948
C    5.1671563421    0.2992272596    -0.7789844021
C    5.1659357597    0.5760282392    -2.1781784703
H    3.8101044535    1.8452949989    -3.4244724128
H    5.8866750501    -0.3220651364    -0.246347743
H    5.883567957    0.2089194087    -2.9110179755
97
C33H56B2N2Si2Zr2 -> ZrHZrH_2DMAB_Int3 @ B3LYP-GD3BJ def2svpp
C   -0.488222160000      0.294863910000      0.092434910000
C    1.828117840000     -0.954390090000      0.102908910000
C    0.669410840000     -0.330996090000      0.079620910000
C    0.103415840000      3.348776910000      0.206027910000
C    1.196883840000     -3.993529090000      0.289681910000
H    1.086713840000      3.166470910000     -0.257604090000
H    0.207233840000     -3.806295090000     -0.158070090000
H    0.193617840000      4.220316910000      0.881668910000
H    1.108954840000     -4.852900090000      0.981137910000
H   -0.590527160000      3.625242910000     -0.606478090000
H    1.870391840000     -4.293234090000     -0.532125090000
C   -2.136659160000      2.286354910000      1.974197910000
C    3.488782840000     -2.934871090000      1.987014910000
H   -2.943092160000      2.459554910000      1.242029910000
H    4.273529840000     -3.135025090000      1.238300910000
H   -2.000407160000      3.226912910000      2.540335910000
H    3.350312840000     -3.862582090000      2.573517910000
H   -2.489247160000      1.523830910000      2.690501910000
H    3.871987840000     -2.166316090000      2.680363910000
C    0.730861840000      1.595876910000      2.631477910000
C    0.646497840000     -2.178137090000      2.692763910000
H    0.358142840000      0.828037910000      3.332182910000
H    1.060119840000     -1.417915090000      3.378888910000
H    0.857453840000      2.539939910000      3.193172910000
H    0.494607840000     -3.111192090000      3.266401910000
H    1.720822840000      1.266538910000      2.275606910000
H   -0.335863160000     -1.814011090000      2.349534910000
C    4.145075840000      1.607219910000      0.640401910000
C   -2.773153160000     -2.277476090000      0.679134910000
H    3.391792840000      2.361667910000      0.859019910000
H   -2.006344160000     -3.017871090000      0.899370910000
C    4.274836840000      0.352899910000      1.284007910000
C   -2.916548160000     -1.018130090000      1.310310910000
H    3.638809840000     -0.015745090000      2.083234910000
H   -2.280515160000     -0.630994090000      2.100623910000
C    5.348997840000     -0.345633090000      0.677229910000
C   -4.005873160000     -0.342235090000      0.705518910000
H    5.701804840000     -1.338028090000      0.951816910000
H   -4.372202160000      0.647188910000      0.973249910000
C    5.914345840000      0.504631910000     -0.320763090000
C   -4.566343160000     -1.211186090000     -0.279028090000
H    6.770796840000      0.273968910000     -0.953376090000
H   -5.431779160000     -1.000879090000     -0.906465090000
C    5.175714840000      1.709617910000     -0.335861090000
C   -3.809951160000     -2.405259090000     -0.287198090000
H    5.347679840000      2.559291910000     -0.993952090000
H   -3.974714160000     -3.264180090000     -0.934994090000
C    3.947235840000     -2.626597090000     -1.712016090000
C   -2.655275160000      1.935542910000     -1.704892090000
H    3.904132840000     -3.361469090000     -0.911987090000
H   -2.619310160000      2.674228910000     -0.908426090000
C    5.115049840000     -1.951189090000     -2.157749090000
C   -3.815716160000      1.242020910000     -2.141987090000
H    6.116994840000     -2.072702090000     -1.748197090000
H   -4.817048160000      1.350645910000     -1.727428090000
C    4.745583840000     -1.091597090000     -3.219092090000
C   -3.440032160000      0.385152910000     -3.202878090000
H    5.408293840000     -0.430530090000     -3.777469090000
H   -4.096592160000     -0.287106090000     -3.754990090000
C    3.347216840000     -1.265258090000     -3.449303090000
C   -2.045793160000      0.578594910000     -3.441941090000
H    2.770538840000     -0.755154090000     -4.215025090000
H   -1.465696160000      0.074797910000     -4.209105090000
C    2.856157840000     -2.217395090000     -2.527055090000
C   -1.563093160000      1.540559910000     -2.525241090000
H    1.825421840000     -2.560508090000     -2.438943090000
H   -0.536637160000      1.897374910000     -2.441919090000
Si  -0.468126160000      1.825407910000      1.180944910000
Si   1.810513840000     -2.461406090000      1.223874910000
Zr  -2.267642160000     -0.518491090000     -1.132100090000
Zr   3.599413840000     -0.162197090000     -1.146601090000
N   -0.472533160000     -3.065632090000     -3.393136090000
B   -1.204629160000     -2.623439090000     -2.213952090000
C   -0.576401160000     -4.435126090000     -3.844458090000
H    0.378971840000     -4.774844090000     -4.294816090000
H   -0.812369160000     -5.097244090000     -2.996831090000
H   -1.367630160000     -4.575444090000     -4.617193090000
N    1.786419840000      2.390198910000     -3.387843090000
B    2.538939840000      1.949843910000     -2.220581090000
C    1.884328840000      3.758473910000     -3.844262090000
H    2.841398840000      2.864448910000     -1.481226090000
H    1.955585840000      0.995338910000     -1.591364090000
H    3.696152840000      1.315092910000     -2.482197090000
H    2.662743840000      3.896374910000     -4.630305090000
H    0.921802840000      4.098190910000     -4.279130090000
H    2.134695840000      4.422304910000     -3.002161090000
C    1.327676840000      1.478885910000     -4.400234090000
H    2.089636840000      1.277483910000     -5.190259090000
H    1.057005840000      0.517715910000     -3.939999090000
H    0.428299840000      1.873791910000     -4.912693090000
C   -0.029918160000     -2.156704090000     -4.415065090000
H    0.250224840000     -1.195310090000     -3.961202090000
H    0.860193840000     -2.553884090000     -4.941718090000
H   -0.804684160000     -1.955177090000     -5.192493090000
H   -2.372923160000     -2.001817090000     -2.455923090000
H   -1.484959160000     -3.535861090000     -1.462698090000
H   -0.617981160000     -1.657975090000     -1.604678090000
97
C33H56B2N2Si2Zr2 -> ZrHZrH_2DMAB_TS2 @ B3LYP-GD3BJ def2svpp
C    -0.7151499342    -0.087781568    -0.0272228538
C    1.4490145021    0.5780787596    1.3107649653
C    0.3728167359    0.2344065297    0.6364993185
C    -0.418903959    -0.5599981275    -3.1079630128
C    0.9887585144    1.6499450843    4.1904447003
H    0.5169216472    -1.0989010684    -2.8803768694
H    0.116350038    0.9745812989    4.2400218769
H    -0.2890825641    -0.0226996664    -4.0661001959
H    0.7565034486    2.5611928536    4.7728501247
H    -1.2062446597    -1.3186962638    -3.2581940747
H    1.8270419868    1.1382741663    4.6944015334
C    -2.5907456011    1.346557711    -2.1409137819
C    3.0443213829    3.0332949931    2.3725175134
H    -3.3996208085    0.6174566456    -1.9685632218
H    3.9028453615    2.3922231109    2.637892096
H    -2.619633928    1.6294366276    -3.2098659345
H    3.0136500758    3.8701429929    3.0948700576
H    -2.8275451752    2.2540004941    -1.5577495762
H    3.2464104002    3.4650706679    1.3756311826
C    0.2952754206    2.1714442352    -1.9051692072
C    0.079979206    3.3167301996    1.7724409584
H    -0.0259169852    2.9839826096    -1.2305100354
H    0.4036800994    3.7829632405    0.8251958916
H    0.275533869    2.5597113572    -2.940399667
H    -0.0906461736    4.1241839534    2.5082057297
H    1.3375543415    1.9249145357    -1.649618921
H    -0.8831263051    2.815161852    1.5818654118
C    3.4294851322    0.0316397105    -1.4546251695
C    -2.7565519144    0.7943071981    2.5581336623
H    2.5631095625    0.0065351072    -2.1137750661
H    -1.9101727406    1.2118189363    3.0995513309
C    3.7889122169    1.0906222396    -0.5873746457
C    -3.1539080552    1.1406956058    1.241226171
H    3.2558716715    2.0302274258    -0.4701922886
H    -2.671171932    1.8788461534    0.6087805984
C    4.944855139    0.6915205709    0.1357263484
C    -4.2711886151    0.344889616    0.8924654818
H    5.4778341076    1.294820475    0.8702719158
H    -4.8131450119    0.3817198743    -0.0515984018
C    5.3277383976    -0.6026997194    -0.3324336566
C    -4.5800062775    -0.4873421813    2.0097789336
H    6.1877668571    -1.1798045541    0.0056754969
H    -5.3983952788    -1.2036393402    2.0742293384
C    4.3909024654    -1.008428502    -1.3100277072
C    -3.6534908064    -0.1937928438    3.0406959059
H    4.3898672077    -1.9536395978    -1.8492740483
H    -3.6191378311    -0.662235784    4.0228719874
C    3.8216490455    -0.5342650205    3.3582967437
C    -3.0521491956    -2.2145728409    -1.1202188521
H    3.8810633905    0.477041204    3.7553554324
H    -3.2425534446    -1.5114848686    -1.9281850669
C    4.8884575526    -1.2537994342    2.7529426945
C    -4.0136452635    -2.684755811    -0.1821225425
H    5.9006712451    -0.881940496    2.5977384979
H    -5.0629246891    -2.3960430876    -0.1449532245
C    4.4030724882    -2.5342375001    2.3910243755
C    -3.3674674759    -3.5949314108    0.6878585108
H    4.9664401219    -3.3202053215    1.8882719918
H    -3.8260804144    -4.1290468398    1.519798499
C    3.0406018908    -2.6150476768    2.7967673257
C    -2.0101824108    -3.7074548031    0.2659244631
H    2.3771495614    -3.4630006828    2.6505634042
H    -1.2490081276    -4.3346367083    0.7180524696
C    2.6832891633    -1.3864473291    3.3996765098
C    -1.8179224572    -2.8661732573    -0.8516906809
H    1.7003030013    -1.1408512689    3.7917907978
H    -0.8762557566    -2.7241146483    -1.3751903052
Si    -0.8564435131    0.6759408584    -1.7354900961
Si    1.3915129042    2.0957884264    2.3888841325
Zr    -2.3314704386    -1.3043310114    1.1213551289
Zr    3.1448177688    -0.8574833341    0.9388563107
N    -0.2192662356    -3.1577621201    3.7709852971
B    -0.8939135605    -2.0684249892    3.0847478688
C    -0.14486145    -3.1650485486    5.2144339436
H    0.79395964    -3.6448978364    5.5589528207
H    -0.1632460937    -2.1335496095    5.6009012888
H    -0.9882896226    -3.7190453758    5.6887495355
N    2.1643679728    -4.4895048602    -0.8477463452
B    1.6891739604    -3.1660431915    -0.4625938382
C    2.9816247874    -4.6303143608    -2.0271292426
H    1.4189238566    -2.4132491946    -1.3879125021
H    0.9426829307    -3.1166337969    0.5027433609
H    2.8428957633    -2.5119725265    0.0808045021
H    4.06516936    -4.4430269512    -1.8223049496
H    2.9105488397    -5.65417584    -2.4483465484
H    2.6582486334    -3.9158683724    -2.8017887081
C    2.4819839452    -5.4578319079    0.1713372178
H    3.5082519198    -5.3163815117    0.5925264666
H    1.7684255386    -5.38405825    1.0071926465
H    2.4390836309    -6.4918814071    -0.2271486337
C    -0.0951110075    -4.4655996181    3.1785903729
H    0.1525972599    -4.3738595323    2.1109010367
H    0.7196282208    -5.0397263696    3.6618562855
H    -1.0230417975    -5.0785721735    3.2697464209
H    -2.1917340102    -2.3289606843    2.8047978666
H    -0.9094922064    -1.0249861744    3.7128405113
H    -0.4941352921    -1.88449925    1.8900256102
97
C33H56B2N2Si2Zr2 -> ZrHZrH_2DMAB_Int4 @ B3LYP-GD3BJ def2svpp
C    -0.088151196    -0.2475254612    -0.3779479983
C    -1.9264524822    -2.0765425832    0.0577236633
C    -1.0164250064    -1.1442186854    -0.1553099538
C    -0.7574786286    2.7577037143    -0.4215013818
C    -1.2267910591    -5.0567902096    -0.4401585314
H    -1.6521292319    2.5338766666    0.1872855424
H    -0.3771622176    -4.8451093353    0.2314014317
H    -0.9896328063    3.6229319528    -1.0702219716
H    -0.8891287051    -5.7578204624    -1.226110363
H    0.0405227718    3.0655880334    0.2762401619
H    -1.9895748855    -5.5820617797    0.161873409
C    1.399322331    1.6111316841    -2.307346754
C    -3.6331239609    -3.8977239673    -1.9323892612
H    2.2292220633    1.6632720508    -1.579987882
H    -4.3930924259    -4.1805728322    -1.1873653457
H    1.3631725851    2.5723290971    -2.8526145987
H    -3.5052581188    -4.7573571819    -2.6174092208
H    1.648451191    0.8216718085    -3.0397619071
H    -4.0429194781    -3.0656553019    -2.5312808314
C    -1.5562161723    0.9750048884    -2.8045710176
C    -0.9197899106    -2.9515075633    -2.7398546216
H    -1.306983388    0.0832160738    -3.4070192826
H    -1.5702289828    -2.3853534158    -3.431331516
H    -1.6122360729    1.8441751521    -3.486088525
H    -0.5288449346    -3.8278095688    -3.2885101717
H    -2.561578423    0.8192108566    -2.3762821808
H    -0.0786691948    -2.2932519934    -2.4769396263
C    -4.2196004267    0.4237119303    0.0476184775
C    1.938213818    -3.055725893    -0.7015418048
H    -3.4416962309    1.1673653447    -0.1113669973
H    1.1151303034    -3.6908829416    -1.017272256
C    -4.4431423514    -0.7278115411    -0.7491390643
C    2.3720680822    -1.8681806927    -1.3384644479
H    -3.8727402165    -1.0038135904    -1.6306983441
H    1.9389876069    -1.4191300456    -2.2288885795
C    -5.5170440672    -1.4561915322    -0.1829750134
C    3.459144506    -1.3442654348    -0.5905842705
H    -5.9316317779    -2.3866555531    -0.568113411
H    4.019224067    -0.4410868349    -0.8322702373
C    -5.9763492899    -0.7367973501    0.9607056889
C    3.7226871197    -2.2415802656    0.4874211212
H    -6.8065667596    -1.0168979513    1.6082131512
H    4.5046153827    -2.1335556624    1.2384469927
C    -5.1829110241    0.4300207323    1.0900959607
C    2.7782862477    -3.291584451    0.4212567272
H    -5.2801978941    1.1884773753    1.8651825344
H    2.6965578703    -4.1293708281    1.1082357456
C    -4.0788266298    -4.0780297535    1.6710602792
C    2.039384783    1.2953996074    1.5353050971
H    -4.1283686662    -4.6492818864    0.7482754835
H    2.0642124391    2.0406502501    0.7423181572
C    -5.1785811573    -3.4562340753    2.3238844932
C    3.1398817558    0.5135458166    1.9749518856
H    -6.2111281997    -3.4601579211    1.9781536378
H    4.1525063348    0.555227819    1.5753653765
C    -4.6945606172    -2.8420668292    3.5041540516
C    2.6884183824    -0.331298704    3.0200022846
H    -5.2842043185    -2.27916928    4.2276576071
H    3.2839137093    -1.0695689671    3.5543125712
C    -3.2980481163    -3.1119076035    3.5909714634
C    1.3117990452    -0.0465914877    3.2481093201
H    -2.6346498439    -2.7878213984    4.3855124119
H    0.6732791821    -0.5243478454    3.9832680615
C    -2.9185624044    -3.8771318541    2.4652705246
C    0.9132893905    0.9561710372    2.3330796352
H    -1.9102149607    -4.2195488639    2.2464178197
H    -0.0899110481    1.3633598498    2.2388627968
Si    -0.2550062666    1.2479142779    -1.4549005856
Si    -1.9238351599    -3.468552719    -1.2121920465
Zr    -3.6476675018    -1.5865588082    1.5551056281
N    -1.8380112391    0.4872063458    4.2567577173
B    -2.4222017415    0.1405585231    2.9761132615
C    -1.8834620694    1.8496636542    4.7364192043
H    -2.4986935962    1.0738775772    2.1955442299
H    -1.8944059325    -0.8846051273    2.4227885764
H    -3.6867004953    -0.3373458661    3.0709403145
H    -2.7391097684    2.0351198167    5.4261207766
H    -0.9572891844    2.104905314    5.2911395965
H    -1.9787059698    2.5480434994    3.8899220375
C    -1.6067670997    -0.4861473645    5.294485696
H    -2.5125540105    -0.6917073984    5.9122570651
H    -1.2655282023    -1.4372229337    4.8586326504
H    -0.816485302    -0.1367634227    5.9874096367
Zr    1.481477723    -1.1309877039    0.9548112264
H    0.8718659378    -2.4657073716    2.1636897542
B    0.6137764631    -3.5411854412    3.2154392701
N    1.7015280744    -3.653643345    4.1605899879
H    0.4962323305    -4.4570811103    2.411902109
H    -0.4034719309    -3.0343476086    3.6511008989
C    2.9016668348    -4.39815045    3.8797594502
C    1.7676027713    -2.893809353    5.3846981528
H    3.7511427051    -3.7482135319    3.5607473944
H    3.2476953449    -4.9567690687    4.774760591
H    2.7171113234    -5.1299646448    3.076634746
H    2.5700036751    -2.1227096541    5.3773220255
H    0.8113499699    -2.3805291403    5.5664164532
H    1.9739211503    -3.5519663067    6.2564296543