13
Me3Al
 Al        0.000000000000      0.000000000000      0.000000000000
 C        -1.771948620000     -0.842219750000      0.000000000000
 H        -1.897122900000     -1.487635230000     -0.874433650000
 H        -1.897122900000     -1.487635230000      0.874433650000
 H        -2.590601720000     -0.120867890000      0.000000000000
 C         0.156590610931      1.955662394121      0.000000000000
 H         1.190626196758      2.303960845608      0.000000000000
 H        -0.339768450745      2.386774240501     -0.874433650000
 H        -0.339768450745      2.386774240501      0.874433650000
 C         1.615358009069     -1.113442644121      0.000000000000
 H         1.399975523242     -2.183092955608      0.000000000000
 H         2.236891350745     -0.899139010501     -0.874433650000
 H         2.236891350745     -0.899139010501      0.874433650000
13
Me3Al in benzene
 Al        0.000000000000      0.000000000000      0.000000000000
 C        -1.773367946524     -0.842450291612      0.000000000000
 H        -1.894886256603     -1.486923534948     -0.875585078476
 H        -1.894886256603     -1.486923534948      0.875585078476
 H        -2.590879988270     -0.119574444661      0.000000000000
 C         0.157100619300      1.957006837753      0.000000000000
 H         1.191885487415      2.303555110329      0.000000000000
 H        -0.340270426449      2.384481402974     -0.875585078476
 H        -0.340270426449      2.384481402974      0.875585078476
 C         1.616267327224     -1.114556546140      0.000000000000
 H         1.398994500855     -2.183980665668      0.000000000000
 H         2.235156683051     -0.897557868026     -0.875585078476
 H         2.235156683051     -0.897557868026      0.875585078476
13
Me3Al in heptane
 Al        0.000000000000      0.000000000000      0.000000000000
 C        -1.771948620000     -0.842219750000      0.000000000000
 H        -1.897122900000     -1.487635230000     -0.874433650000
 H        -1.897122900000     -1.487635230000      0.874433650000
 H        -2.590601720000     -0.120867890000      0.000000000000
 C         0.156590610931      1.955662394121      0.000000000000
 H         1.190626196758      2.303960845608      0.000000000000
 H        -0.339768450745      2.386774240501     -0.874433650000
 H        -0.339768450745      2.386774240501      0.874433650000
 C         1.615358009069     -1.113442644121      0.000000000000
 H         1.399975523242     -2.183092955608      0.000000000000
 H         2.236891350745     -0.899139010501     -0.874433650000
 H         2.236891350745     -0.899139010501      0.874433650000
13
Me3Al in mesitylene
 Al        0.000000000000      0.000000000000      0.000000000000
 C        -1.773376335993     -0.842559748350      0.000000000000
 H        -1.894666129205     -1.486945469132     -0.875687094637
 H        -1.894666129205     -1.486945469132      0.875687094637
 H        -2.591105817016     -0.119925777314      0.000000000000
 C         0.157010021719      1.957068831616      0.000000000000
 H         1.191694138785      2.303926350087      0.000000000000
 H        -0.340399485707      2.384301734148     -0.875687094637
 H        -0.340399485707      2.384301734148      0.875687094637
 C         1.616366314274     -1.114509083265      0.000000000000
 H         1.399411678231     -2.184000572772      0.000000000000
 H         2.235065614913     -0.897356265016     -0.875687094637
 H         2.235065614913     -0.897356265016      0.875687094637
13
Me3Al in toluene
 Al        0.000000000000      0.000000000000      0.000000000000
 C        -1.773200508611     -0.842431795933      0.000000000000
 H        -1.894637371100     -1.486759209844     -0.875676970746
 H        -1.894637371100     -1.486759209844      0.875676970746
 H        -2.590575318583     -0.119424693565      0.000000000000
 C         0.157032918071      1.956852584427      0.000000000000
 H         1.191862840826      2.303216383092      0.000000000000
 H        -0.340252559485      2.384183699254     -0.875676970746
 H        -0.340252559485      2.384183699254      0.875676970746
 C         1.616167590539     -1.114420788494      0.000000000000
 H         1.398712477758     -2.183791689528      0.000000000000
 H         2.234889930585     -0.897424489410     -0.875676970746
 H         2.234889930585     -0.897424489410      0.875676970746
13
Me3Al (M06/def2-TZVP)
 Al        0.000000000000      0.000000200000      0.000000000000
 C        -0.001184407157      1.954818653418      0.000000000000
 H         0.529720063730      2.343768258349      0.873753156139
 H         0.529720063730      2.343768258349     -0.873753156139
 H        -1.002962960094      2.386383858466      0.000000000000
 C        -1.692330236868     -0.978434753396      0.000000000000
 H        -1.565187391361     -2.061783031729      0.000000000000
 H        -2.294622710974     -0.713132797090      0.873753156139
 H        -2.294622710974     -0.713132797090     -0.873753156139
 C         1.693514644025     -0.976383300022      0.000000000000
 H         2.568150351455     -0.324600226737      0.000000000000
 H         1.764902647244     -1.630634861259      0.873753156139
 H         1.764902647244     -1.630634861259     -0.873753156139
13
Me3Al (MN15/def2-TZVP)
 Al        0.000000000000      0.000000000000      0.000000000000
 C        -1.762577208676     -0.834949077601      0.000000000000
 H        -1.887649097831     -1.483394801615     -0.873516040940
 H        -1.887649097831     -1.483394801615      0.873516040940
 H        -2.585975981610     -0.117899570701      0.000000000000
 C         0.158201492269      1.943911177645      0.000000000000
 H         1.190883967483      2.298470679001      0.000000000000
 H        -0.340833033125      2.376449472960     -0.873516040940
 H        -0.340833033125      2.376449472960      0.873516040940
 C         1.604375716407     -1.108962100044      0.000000000000
 H         1.395092014127     -2.180571108301      0.000000000000
 H         2.228482130956     -0.893054671345     -0.873516040940
 H         2.228482130956     -0.893054671345      0.873516040940
13
Me3Al (MN15/def2-TZVPD)
 Al        0.000000000000      0.000000000000      0.000000000000
 C        -1.762670646641     -0.834851976518      0.000000000000
 H        -1.887570158470     -1.483309489022     -0.873551741848
 H        -1.887570158470     -1.483309489022      0.873551741848
 H        -2.586278173015     -0.118044089153      0.000000000000
 C         0.158332303256      1.943943546755      0.000000000000
 H         1.190909906534      2.298804643661      0.000000000000
 H        -0.340798619932      2.376338453171     -0.873551741848
 H        -0.340798619932      2.376338453171      0.873551741848
 C         1.604338343385     -1.109091570237      0.000000000000
 H         1.395368266481     -2.180760554507      0.000000000000
 H         2.228368778403     -0.893028964150     -0.873551741848
 H         2.228368778403     -0.893028964150      0.873551741848
13
Me3Al (MP2/def2-TZVPD)
 Al        0.000000000000      0.000000000000      0.000000000000
 C        -1.775488668907     -0.842168198154      0.000000000000
 H        -1.901871074189     -1.489990800124     -0.874395691121
 H        -1.901871074189     -1.489990800124      0.874395691121
 H        -2.599094569127     -0.124454786228      0.000000000000
 C         0.158405280593      1.958702390482      0.000000000000
 H         1.191766278068      2.313109316816      0.000000000000
 H        -0.339434347218      2.392064065032     -0.874395691121
 H        -0.339434347218      2.392064065032      0.874395691121
 C         1.617083388315     -1.116534192328      0.000000000000
 H         1.407328291059     -2.188654530588      0.000000000000
 H         2.241305421407     -0.902073264908     -0.874395691121
 H         2.241305421407     -0.902073264908      0.874395691121
26
Me6A2
 Al        0.000000000000     -1.302412870000      0.011619770000
 Al        0.000000000000      1.302412870000      0.011619770000
 C         1.685841890000      0.000000000000     -0.210032620000
 H         1.978434760000      0.000000000000     -1.260941660000
 H         2.194519870000     -0.846926030000      0.268236440000
 C         0.000000000000     -2.370372110000     -1.630928070000
 H         0.878185440000     -3.018275200000     -1.692651080000
 H        -0.878185440000     -3.018275200000     -1.692651080000
 H         0.000000000000     -1.736794240000     -2.521924160000
 C         0.000000000000     -2.056562610000      1.822764880000
 H        -0.877501080000     -2.684882510000      1.998198080000
 H         0.877501080000     -2.684882510000      1.998198080000
 H         0.000000000000     -1.281431500000      2.593416770000
 C         0.000000000000      2.056562610000      1.822764880000
 H        -0.877501080000      2.684882510000      1.998198080000
 H         0.000000000000      1.281431500000      2.593416770000
 H         0.877501080000      2.684882510000      1.998198080000
 C         0.000000000000      2.370372110000     -1.630928070000
 H        -0.878185440000      3.018275200000     -1.692651080000
 H         0.878185440000      3.018275200000     -1.692651080000
 H         0.000000000000      1.736794240000     -2.521924160000
 H         2.194519870000      0.846926030000      0.268236440000
 C        -1.685841890000      0.000000000000     -0.210032620000
 H        -2.194519870000      0.846926030000      0.268236440000
 H        -1.978434760000      0.000000000000     -1.260941660000
 H        -2.194519870000     -0.846926030000      0.268236440000
26
Me6A2 in benzene
 Al        0.000000000000     -1.301091351167      0.010394248055
 Al        0.000000000000      1.301091351167      0.010394248055
 C         1.683467940802      0.000000000000     -0.215392310943
 H         1.973511024947      0.000000000000     -1.267148272678
 H         2.194584698516     -0.846559560624      0.261261142455
 C         0.000000000000     -2.380679200003     -1.625472671132
 H         0.879411167451     -3.027707219936     -1.680443747426
 H        -0.879411167451     -3.027707219936     -1.680443747426
 H         0.000000000000     -1.751415650729     -2.519600873494
 C         0.000000000000     -2.054442759751      1.823083293870
 H        -0.878778670639     -2.681760313687      1.996110582148
 H         0.878778670639     -2.681760313687      1.996110582148
 H         0.000000000000     -1.277589358698      2.592148489192
 C         0.000000000000      2.054442759751      1.823083293870
 H        -0.878778670639      2.681760313687      1.996110582148
 H         0.000000000000      1.277589358698      2.592148489192
 H         0.878778670639      2.681760313687      1.996110582148
 C         0.000000000000      2.380679200003     -1.625472671132
 H        -0.879411167451      3.027707219936     -1.680443747426
 H         0.879411167451      3.027707219936     -1.680443747426
 H         0.000000000000      1.751415650729     -2.519600873494
 H         2.194584698516      0.846559560624      0.261261142455
 C        -1.683467940802      0.000000000000     -0.215392310943
 H        -2.194584698516      0.846559560624      0.261261142455
 H        -1.973511024947      0.000000000000     -1.267148272678
 H        -2.194584698516     -0.846559560624      0.261261142455
26
Me6Al2 in heptane
 Al        0.000000000000     -1.301314660185      0.010657007664
 Al        0.000000000000      1.301314660185      0.010657007664
 C         1.684066210232      0.000000000000     -0.213864452632
 H         1.974934228494      0.000000000000     -1.265365194106
 H         2.194554236367     -0.846650666001      0.263215084860
 C         0.000000000000     -2.378012521761     -1.626943514061
 H         0.879139309892     -3.025207733439     -1.683671927492
 H        -0.879139309892     -3.025207733439     -1.683671927492
 H         0.000000000000     -1.747388227801     -2.520107980942
 C         0.000000000000     -2.055258966776      1.822876698294
 H        -0.878571412528     -2.682748616603      1.996263151718
 H         0.878571412528     -2.682748616603      1.996263151718
 H         0.000000000000     -1.278842379529      2.592355373144
 C         0.000000000000      2.055258966776      1.822876698294
 H        -0.878571412528      2.682748616603      1.996263151718
 H         0.000000000000      1.278842379529      2.592355373145
 H         0.878571412528      2.682748616603      1.996263151718
 C         0.000000000000      2.378012521761     -1.626943514061
 H        -0.879139309892      3.025207733439     -1.683671927491
 H         0.879139309892      3.025207733439     -1.683671927491
 H         0.000000000000      1.747388227801     -2.520107980942
 H         2.194554236367      0.846650666001      0.263215084860
 C        -1.684066210232      0.000000000000     -0.213864452632
 H        -2.194554236367      0.846650666001      0.263215084860
 H        -1.974934228494      0.000000000000     -1.265365194106
 H        -2.194554236367     -0.846650666001      0.263215084860
26
Me6A2 in mesitylene
 Al        0.000000000000     -1.301204276829      0.011004803895
 Al        0.000000000000      1.301204276829      0.011004803895
 C         1.683365589038      0.000000000000     -0.212435267394
 H         1.973503701289      0.000000000000     -1.264130178255
 H         2.193224362941     -0.846972148123      0.264684838214
 C         0.000000000000     -2.377724382576     -1.627378427936
 H         0.879476815886     -3.024481388052     -1.684229190077
 H        -0.879476815886     -3.024481388052     -1.684229190077
 H         0.000000000000     -1.745343169861     -2.519337106133
 C         0.000000000000     -2.058649678933      1.822371034710
 H        -0.878855429489     -2.686253645484      1.993870208957
 H         0.878855429489     -2.686253645484      1.993870208957
 H         0.000000000000     -1.283079564921      2.592795223664
 C         0.000000000000      2.058649678933      1.822371034710
 H        -0.878855429489      2.686253645484      1.993870208957
 H         0.000000000000      1.283079564921      2.592795223665
 H         0.878855429489      2.686253645484      1.993870208957
 C         0.000000000000      2.377724382576     -1.627378427936
 H        -0.879476815886      3.024481388052     -1.684229190077
 H         0.879476815886      3.024481388052     -1.684229190077
 H         0.000000000000      1.745343169861     -2.519337106133
 H         2.193224362941      0.846972148123      0.264684838214
 C        -1.683365589038      0.000000000000     -0.212435267394
 H        -2.193224362941      0.846972148123      0.264684838214
 H        -1.973503701289      0.000000000000     -1.264130178255
 H        -2.193224362941     -0.846972148123      0.264684838214
26
Me6Al2 in toluene
 Al        0.000000000000     -1.301037537953      0.010357277683
 Al        0.000000000000      1.301037537953      0.010357277683
 C         1.683410559809      0.000000000000     -0.215208763623
 H         1.973605394864      0.000000000000     -1.266926766887
 H         2.194560386265     -0.846491241165      0.261536461246
 C         0.000000000000     -2.380640297388     -1.625542061074
 H         0.879454411873     -3.027625623907     -1.680539420270
 H        -0.879454411873     -3.027625623907     -1.680539420270
 H         0.000000000000     -1.751116795697     -2.519504764213
 C         0.000000000000     -2.054709007237      1.822972327888
 H        -0.878853678873     -2.682000311203      1.995775777644
 H         0.878853678873     -2.682000311203      1.995775777644
 H         0.000000000000     -1.277879081002      2.592068064526
 C         0.000000000000      2.054709007237      1.822972327888
 H        -0.878853678873      2.682000311203      1.995775777645
 H         0.000000000000      1.277879081002      2.592068064526
 H         0.878853678873      2.682000311203      1.995775777645
 C         0.000000000000      2.380640297388     -1.625542061074
 H        -0.879454411873      3.027625623907     -1.680539420270
 H         0.879454411873      3.027625623907     -1.680539420270
 H         0.000000000000      1.751116795697     -2.519504764213
 H         2.194560386265      0.846491241165      0.261536461246
 C        -1.683410559809      0.000000000000     -0.215208763623
 H        -2.194560386265      0.846491241165      0.261536461246
 H        -1.973605394864      0.000000000000     -1.266926766887
 H        -2.194560386265     -0.846491241165      0.261536461246
26
Me6Al2 (M06/def2-TZVP)
 Al        0.000000000000     -1.297747712349      0.010380111561
 Al        0.000000000000      1.297747712349      0.010380111561
 C         1.676641716379      0.000000000000     -0.218257108318
 H         1.961891762459      0.000000000000     -1.271079232272
 H         2.187081481053     -0.848022267768      0.255927468477
 C         0.000000000000     -2.379016214029     -1.615145452462
 H         0.877890465047     -3.027896578645     -1.669192087542
 H        -0.877890465047     -3.027896578645     -1.669192087542
 H         0.000000000000     -1.756701596374     -2.513840864035
 C         0.000000000000     -2.046319144250      1.816311514755
 H        -0.877121641847     -2.675476726152      1.990501266709
 H         0.877121641847     -2.675476726153      1.990501266709
 H         0.000000000000     -1.273317012740      2.588699526432
 C         0.000000000000      2.046319144250      1.816311514755
 H        -0.877121641847      2.675476726152      1.990501266709
 H         0.000000000000      1.273317012740      2.588699526432
 H         0.877121641847      2.675476726152      1.990501266709
 C         0.000000000000      2.379016214029     -1.615145452462
 H        -0.877890465047      3.027896578645     -1.669192087542
 H         0.877890465047      3.027896578645     -1.669192087542
 H         0.000000000000      1.756701596374     -2.513840864035
 H         2.187081481053      0.848022267768      0.255927468477
 C        -1.676641716379      0.000000000000     -0.218257108318
 H        -2.187081481053      0.848022267768      0.255927468477
 H        -1.961891762459      0.000000000000     -1.271079232272
 H        -2.187081481053     -0.848022267768      0.255927468477
26
Me6Al2 (MN15/def2-TZVP)
 Al        0.000000000000     -1.296025704098      0.015950243074
 Al        0.000000000000      1.296025704098      0.015950243074
 C         1.667587433503      0.000000000000     -0.226639566885
 H         1.942544524326      0.000000000000     -1.283669001030
 H         2.183856607834     -0.849799704475      0.241087617077
 C         0.000000000000     -2.365103392959     -1.612459120565
 H         0.878596060116     -3.013165982240     -1.679719434286
 H        -0.878596060116     -3.013165982240     -1.679719434286
 H         0.000000000000     -1.726161074265     -2.501428278295
 C         0.000000000000     -2.022756547906      1.825846786851
 H        -0.877832837121     -2.648989929533      2.012338657541
 H         0.877832837121     -2.648989929534      2.012338657541
 H         0.000000000000     -1.236353724780      2.586527046069
 C         0.000000000000      2.022756547906      1.825846786851
 H        -0.877832837121      2.648989929533      2.012338657541
 H         0.000000000000      1.236353724780      2.586527046069
 H         0.877832837121      2.648989929533      2.012338657541
 C         0.000000000000      2.365103392959     -1.612459120565
 H        -0.878596060116      3.013165982240     -1.679719434286
 H         0.878596060116      3.013165982240     -1.679719434286
 H         0.000000000000      1.726161074265     -2.501428278295
 H         2.183856607834      0.849799704475      0.241087617077
 C        -1.667587433503      0.000000000000     -0.226639566885
 H        -2.183856607834      0.849799704475      0.241087617077
 H        -1.942544524326      0.000000000000     -1.283669001030
 H        -2.183856607834     -0.849799704475      0.241087617077
26
Me6Al2 (MN15/def2-TZVPD)
 Al        0.000000000000     -1.295958932822      0.015927886422
 Al        0.000000000000      1.295958932822      0.015927886422
 C         1.667079563373      0.000000000000     -0.228426542529
 H         1.940922900894      0.000000000000     -1.285747455882
 H         2.183709699467     -0.849916755351      0.238910073425
 C         0.000000000000     -2.366831270102     -1.611127281198
 H         0.878689837433     -3.014875490936     -1.678116723931
 H        -0.878689837433     -3.014875490936     -1.678116723931
 H         0.000000000000     -1.728536815611     -2.500645792796
 C         0.000000000000     -2.020901992693      1.826462148683
 H        -0.877967279113     -2.646871580415      2.013536286372
 H         0.877967279113     -2.646871580415      2.013536286372
 H         0.000000000000     -1.233787207957      2.586439556773
 C         0.000000000000      2.020901992693      1.826462148683
 H        -0.877967279113      2.646871580415      2.013536286372
 H         0.000000000000      1.233787207957      2.586439556773
 H         0.877967279113      2.646871580415      2.013536286372
 C         0.000000000000      2.366831270102     -1.611127281198
 H        -0.878689837433      3.014875490936     -1.678116723931
 H         0.878689837433      3.014875490936     -1.678116723931
 H         0.000000000000      1.728536815611     -2.500645792796
 H         2.183709699467      0.849916755351      0.238910073425
 C        -1.667079563373      0.000000000000     -0.228426542529
 H        -2.183709699467      0.849916755351      0.238910073425
 H        -1.940922900894      0.000000000000     -1.285747455882
 H        -2.183709699467     -0.849916755351      0.238910073425
26
Me6Al2 (MP2/def2-TZVPD)
 Al        0.000000000000     -1.303900887944      0.005576907140
 Al        0.000000000000      1.303900887944      0.005576907140
 C         1.681097571780      0.000000000000     -0.227388950300
 H         1.974279931873      0.000000000000     -1.279919298590
 H         2.191885292604     -0.848225834133      0.251492421827
 C         0.000000000000     -2.402455862239     -1.619729347630
 H         0.878463498737     -3.054144819161     -1.667736115112
 H        -0.878463498737     -3.054144819161     -1.667736115112
 H         0.000000000000     -1.792123680478     -2.528186708643
 C         0.000000000000     -2.044298652144      1.825596026523
 H        -0.877751431444     -2.673949909173      2.006395033387
 H         0.877751431444     -2.673949909173      2.006395033387
 H         0.000000000000     -1.266495275204      2.595290483635
 C         0.000000000000      2.044298652144      1.825596026523
 H        -0.877751431444      2.673949909173      2.006395033387
 H         0.000000000000      1.266495275204      2.595290483635
 H         0.877751431444      2.673949909173      2.006395033387
 C         0.000000000000      2.402455862239     -1.619729347630
 H        -0.878463498737      3.054144819161     -1.667736115112
 H         0.878463498737      3.054144819161     -1.667736115112
 H         0.000000000000      1.792123680478     -2.528186708643
 H         2.191885292604      0.848225834133      0.251492421827
 C        -1.681097571780      0.000000000000     -0.227388950300
 H        -2.191885292604      0.848225834133      0.251492421827
 H        -1.974279931873      0.000000000000     -1.279919298590
 H        -2.191885292604     -0.848225834133      0.251492421827
22
Et3Al
 Al        0.000000000156      0.000000000156      0.018502784859
 C        -1.013322782368      1.690148187129      0.009172157861
 H        -0.648943013024      2.325137417309      0.824972268340
 H        -0.748352653304      2.241218348895     -0.901459773402
 C        -2.537305907842      1.532174142700      0.101291544252
 H        -2.832204345555      1.035940066193      1.028409932129
 H        -2.926867274015      0.923966778702     -0.718011918213
 H        -3.058211475483      2.492015333194      0.068621133887
 C        -0.957049874660     -1.722637365229      0.009172157861
 H        -1.689156563797     -1.724569843443      0.824972268340
 H        -1.566775698549     -1.768701583099     -0.901459773402
 C        -0.058248776309     -2.963458444614      0.101291544252
 H         0.518951759026     -2.970730944956      1.028409932129
 H         0.663254934768     -2.996724802054     -0.718011918213
 H        -0.629042847055     -3.894496494411      0.068621133887
 C         1.970372657497      0.032489178570      0.009172157861
 H         2.338099577291     -0.600567573397      0.824972268340
 H         2.315128352322     -0.472516765327     -0.901459773402
 C         2.595554684620      1.431284302383      0.101291544252
 H         2.313252586998      1.934790879232      1.028409932129
 H         2.263612339715      2.072758023821     -0.718011918213
 H         3.687254323007      1.402481161686      0.068621133887
22
Et3Al in heptane
 Al       -0.000000001250      0.000000000937      0.029884117109
 C        -0.583470618997      1.882543242779      0.039477446617
 H        -1.298664300533      2.034228478411     -0.777282813491
 H        -1.170174697347      2.051730386492      0.950697808917
 C         0.551267689886      2.912160192440     -0.051992261352
 H         1.118178678089      2.799708666792     -0.978762374733
 H         1.263392715416      2.795703934142      0.768029779038
 H         0.184808873652      3.941212105689     -0.019715310678
 C         1.922065578781     -0.435971242652      0.039477446617
 H         2.411025686985      0.107562036368     -0.777282813491
 H         2.361937982405     -0.012464178153      0.950697808917
 C         2.246370858913     -1.933491919623     -0.051992261352
 H         1.865529486906     -2.368225474267     -0.978762374733
 H         1.789454268032     -2.491982153254      0.768029779038
 H         3.320785365716     -2.130655231948     -0.019715310678
 C        -1.338594963533     -1.446571997314      0.039477446617
 H        -1.112361390202     -2.141790511966     -0.777282813491
 H        -1.191763288808     -2.039266205526      0.950697808917
 C        -2.797638552549     -0.978668270005     -0.051992261352
 H        -2.983708168745     -0.431483189713     -0.978762374733
 H        -3.052846987198     -0.303721778076      0.768029779038
 H        -3.505594243118     -1.810556870928     -0.019715310678
22
Et3Al in mesitylene
 Al       -0.000000001250      0.000000000937      0.030288894939
 C        -0.583628049836      1.882556192078      0.039856546981
 H        -1.298739427535      2.033700639113     -0.777077199311
 H        -1.169769170003      2.051619621601      0.951457186520
 C         0.551000023599      2.912212182046     -0.052328333940
 H         1.117508134424      2.799204383656     -0.979286366295
 H         1.263297771557      2.795761085645      0.767572492512
 H         0.184805631159      3.941458050669     -0.020284906511
 C         1.922155508622     -0.435841378196      0.039856546981
 H         2.410606128245      0.107891017909     -0.777077199311
 H         2.361639293523     -0.012759992691      0.951457186520
 C         2.246549716376     -1.933286108622     -0.052328333940
 H         1.865428036732     -2.367392624851     -0.979286366295
 H         1.789551234615     -2.491928505212      0.767572492512
 H         3.320999981564     -2.130775396357     -0.020284906511
 C        -1.338527462536     -1.446714811070      0.039856546981
 H        -1.111866704460     -2.141591654209     -0.777077199311
 H        -1.191870127271     -2.038859626098      0.951457186520
 C        -2.797549743725     -0.978926070611     -0.052328333940
 H        -2.982936174906     -0.431811755992     -0.979286366295
 H        -3.052849009922     -0.303832577621      0.767572492512
 H        -3.505805616473     -1.810682651499     -0.020284906511
44
Et6Al2 Cs
 Al       -0.091046039631     -0.055616102619      1.285830178860
 Al       -0.091046037723     -0.055616102619     -1.285830178995
 C         1.224807931295     -1.187865168224      0.000000000909
 C        -1.001385870071      1.415894658095     -0.000000000743
 C        -1.495245496428     -1.240510944074      2.002522817659
 C         1.046000016269      0.891120422556      2.583361042917
 C         1.046000020104      0.891120422556     -2.583361041364
 C        -1.495245493455     -1.240510944074     -2.002522819878
 H        -2.142135618465     -1.625658657858      1.208462393634
 H         1.826999668602      1.493132974259      2.111039841238
 H         1.826999671736      1.493132974259     -2.111039838526
 H        -2.142135616671     -1.625658657858     -1.208462396813
 H         1.084953010994     -1.890371252846      0.836622009453
 H        -1.716568787403      1.385834453590     -0.837295056988
 H        -1.716568788646      1.385834453590      0.837295054440
 H         1.084953012236     -1.890371252846     -0.836622007842
 H         0.417908229260      1.603008152829      3.132114220466
 H        -1.021288358165     -2.124197132546      2.445488134494
 H        -1.021288354535     -2.124197132546     -2.445488136010
 H         0.417908233909      1.603008152829     -3.132114219846
 C        -0.288005029125      2.778130669497     -0.000000000214
 C         2.683449644896     -0.700110493100      0.000000001992
 H        -1.002030585915      3.603613972225     -0.000000000744
 H         3.383323201011     -1.537835461152      0.000000002511
 H         0.347925467955      2.891587491620      0.878144584805
 H         2.899330839247     -0.090079517867     -0.876831190970
 H         2.899330837946     -0.090079517867      0.876831195274
 H         0.347925469258      2.891587491620     -0.878144584288
 C         1.671069105094     -0.102127238021      3.577168004388
 C        -2.346798347272     -0.538372045540      3.072925876279
 C        -2.346798342710     -0.538372045540     -3.072925879762
 C         1.671069110404     -0.102127238021     -3.577168001908
 H         2.262763424424      0.394316738789      4.349787986374
 H        -3.099950490261     -1.198918329317      3.509119058844
 H        -3.099950485052     -1.198918329317     -3.509119063445
 H         2.262763430881      0.394316738789     -4.349787983015
 H         0.903455866488     -0.691064234849      4.086266925238
 H        -1.728617234771     -0.166311792530      3.894398164688
 H        -1.728617228990     -0.166311792530     -3.894398167254
 H         0.903455872554     -0.691064234849     -4.086266923897
 H         2.334367001474     -0.812085142309      3.074140043585
 H        -2.882772873378      0.322967348106      2.663891402749
 H        -2.882772869423      0.322967348106     -2.663891407028
 H         2.334367006037     -0.812085142309     -3.074140040120
44
Et6Al2 C2
 Al       -0.271477563059      1.262839365442      0.051593571412
 C        -0.385052221080      2.504667451154     -1.473144571633
 H        -0.365920873848      1.990287375222     -2.438111784222
 H        -1.356475470557      3.011059911338     -1.430537201231
 C        -0.371612978784      1.972314639136      1.898257840775
 H         0.627097092173      1.947639123621      2.348031854206
 H        -0.619202887326      3.037979617702      1.826659847350
 C        -1.682203886294     -0.319539065485     -0.218310121765
 H        -1.876915915366     -1.317577608371      0.205989306158
 H        -2.319837090492      0.277493791275      0.449685933178
 C        -2.254115274236     -0.283795008858     -1.646355229017
 H        -1.598945869282     -0.795379737149     -2.352730876338
 H        -3.234293270930     -0.761751045377     -1.697110513102
 H        -2.368582444018      0.740717042117     -1.999680120093
 C         0.734894166505      3.556205135841     -1.415005151985
 H         1.720956867775      3.097888083807     -1.532171329016
 H         0.640299736136      4.311080734666     -2.199080583038
 H         0.738722651228      4.085712341801     -0.458271174428
 C        -1.369814152417      1.287828556781      2.843332534161
 H        -1.180519610364      0.214376194397      2.922081091557
 H        -1.331312018348      1.698041318483      3.855242310867
 H        -2.398384315157      1.405595724000      2.492941506174
 Al        0.271477563059     -1.262839365496      0.051593570077
 C         1.682203886294      0.319539065716     -0.218310121427
 H         1.876915915366      1.317577608154      0.205989307551
 H         2.319837090492     -0.277493791750      0.449685932885
 C         0.385052221080     -2.504667449597     -1.473144574281
 H         0.365920873848     -1.990287372645     -2.438111786326
 H         1.356475470557     -3.011059909826     -1.430537204414
 C         0.371612978784     -1.972314641142      1.898257838690
 H        -0.627097092173     -1.947639126103      2.348031852148
 H         0.619202887326     -3.037979619632      1.826659844139
 C         1.369814152417     -1.287828559787      2.843332532800
 H         1.180519610364     -0.214376197485      2.922081091330
 H         1.331312018348     -1.698041322558      3.855242309072
 H         2.398384315157     -1.405595726636      2.492941504689
 C         2.254115274236      0.283795010598     -1.646355228717
 H         1.598945869282      0.795379739636     -2.352730875497
 H         3.234293270930      0.761751047171     -1.697110512297
 H         2.368582444018     -0.740717040004     -1.999680120876
 C        -0.734894166505     -3.556205134345     -1.415005155744
 H        -1.720956867775     -3.097888082187     -1.532171332290
 H        -0.640299736136     -4.311080732342     -2.199080587595
 H        -0.738722651228     -4.085712341317     -0.458271178747
44
Et6Al2 C2 in heptane
 Al       -0.270898653693      1.262191082927      0.051665840070
 C        -0.385509084229      2.506254198464     -1.471384130122
 H        -0.366684987188      1.991356351100     -2.436113649971
 H        -1.357503030831      3.011419022259     -1.426673784090
 C        -0.370033050352      1.972222514339      1.898912083407
 H         0.629370846681      1.946948952701      2.347216935621
 H        -0.617902402775      3.037813752665      1.826038115854
 C        -1.681360119089     -0.318994775760     -0.218661887866
 H        -1.878324227928     -1.316105998770      0.206905659999
 H        -2.320197085487      0.279343741366      0.447073148180
 C        -2.251696662335     -0.284024436310     -1.647557976184
 H        -1.593612779917     -0.791402473866     -2.354372738945
 H        -3.229666082943     -0.766286557994     -1.699363563219
 H        -2.370695671007      0.740623539739     -1.999053045299
 C         0.734594350540      3.557679776759     -1.413448697451
 H         1.720344455508      3.098746875874     -1.530907285729
 H         0.640019302341      4.313169862881     -2.197186689991
 H         0.738962306813      4.086522778604     -0.456282661664
 C        -1.368330695552      1.287957864323      2.844142678515
 H        -1.179076118839      0.214400062942      2.922121506333
 H        -1.329906470671      1.697697326927      3.856494645748
 H        -2.396608088728      1.405611375699      2.492992293421
 Al        0.270898653693     -1.262191082914      0.051665840384
 C         1.681360119089      0.318994775706     -0.218661887945
 H         1.878324227928      1.316105998821      0.206905659672
 H         2.320197085487     -0.279343741255      0.447073148250
 C         0.385509084229     -2.506254198830     -1.471384129499
 H         0.366684987188     -1.991356351706     -2.436113649476
 H         1.357503030831     -3.011419022614     -1.426673783341
 C         0.370033050352     -1.972222513866      1.898912083897
 H        -0.629370846681     -1.946948952117      2.347216936106
 H         0.617902402775     -3.037813752211      1.826038116610
 C         1.368330695552     -1.287957863616      2.844142678836
 H         1.179076118839     -0.214400062215      2.922121506386
 H         1.329906470671     -1.697697325968      3.856494646170
 H         2.396608088728     -1.405611375079      2.492992293770
 C         2.251696662335      0.284024435900     -1.647557976255
 H         1.593612779917      0.791402473280     -2.354372739141
 H         3.229666082943      0.766286557572     -1.699363563410
 H         2.370695671007     -0.740623540237     -1.999053045115
 C        -0.734594350540     -3.557679777110     -1.413448696566
 H        -1.720344455508     -3.098746876255     -1.530907284958
 H        -0.640019302341     -4.313169863428     -2.197186688918
 H        -0.738962306813     -4.086522778718     -0.456282660647
44
Et6Al2 C2 in mesitylene
 Al       -0.271342160954      1.262345565833      0.051738171782
 C        -0.385923187950      2.505863865489     -1.472223732281
 H        -0.366378901958      1.988406155249     -2.435624211903
 H        -1.358839743392      3.009297727978     -1.428031483862
 C        -0.368048723697      1.972457492463      1.899530330369
 H         0.631844324031      1.943747982752      2.346561280327
 H        -0.613060580683      3.038736232223      1.826381269534
 C        -1.681003627341     -0.318456746308     -0.218045467651
 H        -1.877054761970     -1.315724447879      0.207397273959
 H        -2.320181773371      0.279645507792      0.447533657891
 C        -2.251780927960     -0.283813840563     -1.646757927421
 H        -1.592574707518     -0.788980667339     -2.354144967592
 H        -3.228421673075     -0.768847668880     -1.698437288131
 H        -2.373563286580      0.740909988869     -1.997151877800
 C         0.733084261332      3.558521602449     -1.416892120532
 H         1.719107067136      3.099644812430     -1.532096278101
 H         0.638382377772      4.311785103265     -2.202916250860
 H         0.736450712584      4.089800952134     -0.461092732473
 C        -1.367737965010      1.290448571958      2.844824460185
 H        -1.179298678099      0.216768806946      2.923665652527
 H        -1.330065573243      1.700973806760      3.857022973730
 H        -2.395416419642      1.408234816244      2.492064608372
 Al        0.271342160954     -1.262345565820      0.051738172096
 C         1.681003627341      0.318456746254     -0.218045467730
 H         1.877054761970      1.315724447930      0.207397273631
 H         2.320181773371     -0.279645507681      0.447533657961
 C         0.385923187950     -2.505863865855     -1.472223731657
 H         0.366378901958     -1.988406155855     -2.435624211408
 H         1.358839743392     -3.009297728333     -1.428031483114
 C         0.368048723697     -1.972457491990      1.899530330860
 H        -0.631844324031     -1.943747982168      2.346561280811
 H         0.613060580683     -3.038736231768      1.826381270290
 C         1.367737965010     -1.290448571251      2.844824460506
 H         1.179298678099     -0.216768806218      2.923665652581
 H         1.330065573243     -1.700973805800      3.857022974153
 H         2.395416419642     -1.408234815624      2.492064608722
 C         2.251780927960      0.283813840153     -1.646757927492
 H         1.592574707518      0.788980666753     -2.354144967788
 H         3.228421673075      0.768847668457     -1.698437288323
 H         2.373563286580     -0.740909989366     -1.997151877615
 C        -0.733084261332     -3.558521602801     -1.416892119647
 H        -1.719107067136     -3.099644812811     -1.532096277330
 H        -0.638382377772     -4.311785103813     -2.202916249787
 H        -0.736450712584     -4.089800952249     -0.461092731456
40
i-Bu3Al
 Al       -0.000000000179      0.000000000000      0.966279981455
 C         0.163277023382      1.967294880944      0.976838988195
 H        -0.739788653185      2.423240290097      0.550052320507
 H         0.201310374608      2.318921030005      2.016070880919
 C         1.622088831674     -1.125049490730      0.976838988195
 H         2.468481977023     -0.570944378114      0.550052320507
 H         1.907589333782     -1.333800413613      2.016070880919
 C        -1.785365855592     -0.842245390215      0.976838988195
 H        -1.728693324373     -1.852295911983      0.550052320507
 H        -2.108899708926     -0.985120616392      2.016070880919
 C         1.393893169791      2.481919520845      0.214105705780
 C         1.531460234385      4.000879611909      0.315014273800
 C         1.331134666788      2.056916990899     -1.252660410435
 H         2.290927299744      2.032510606047      0.655708780709
 H         1.597801701197      4.319508701158      1.356723353473
 H         2.419933331963      4.360873601991     -0.209347858832
 H         0.657488158966      4.486545793161     -0.127908921624
 H         1.309942765033      0.966373025780     -1.360322376200
 H         0.427551243663      2.456848981748     -1.722417215276
 H         2.191540542259      2.422048540446     -1.816792598909
 C         1.452458770037     -2.448106655778      0.214105705780
 C         2.699133263936     -3.326723273972      0.315014273800
 C         1.115775033932     -2.181254932901     -1.252660410435
 H         0.614742168158     -3.000256542979      0.655708780709
 H         2.941903416204     -3.543491214180      1.356723353473
 H         2.566660655768     -4.276160542095     -0.209347858832
 H         3.556718552369     -2.812674345087     -0.127908921624
 H         0.181932207073     -1.617630225067     -1.360322376200
 H         1.913918009356     -1.598694729461     -1.722417215276
 H         1.001785293828     -3.108954053398     -1.816792598909
 C        -2.846351940363     -0.033812865067      0.214105705780
 C        -4.230593498857     -0.674156337936      0.315014273800
 C        -2.446909701256      0.124337942002     -1.252660410435
 H        -2.905669468438      0.967745936932      0.655708780709
 H        -4.539705117937     -0.776017486978      1.356723353473
 H        -4.986593988266     -0.084713059896     -0.209347858832
 H        -4.214206711871     -1.673871448074     -0.127908921624
 H        -1.491874972642      0.651257199287     -1.360322376200
 H        -2.341469253555     -0.858154252287     -1.722417215276
 H        -3.193325836623      0.686905512952     -1.816792598909
40
i-Bu3Al in heptane
 Al       -0.000293594836      0.000093187935      0.841996309211
 C        -1.770552480509      0.874743152052      0.844002060720
 H        -2.524799942006      0.201679795619      0.415215823683
 H        -2.085347847991      1.040332997471      1.882497953403
 C         1.642203660582      1.096060386192      0.843900865092
 H         1.436240742248      2.085367320395      0.414242452624
 H         1.943033021866      1.286854602107      1.882189474947
 C         0.127308953472     -1.970433984818      0.844736569079
 H         1.088036638490     -2.287018697509      0.417476166394
 H         0.139580908415     -2.325893082581      1.883229127774
 C        -1.794518931259      2.207541778430      0.079683041007
 C        -3.156014143063      2.895571195121      0.177975703130
 C        -1.420660371807      1.991405696956     -1.386407307532
 H        -1.046839677939      2.876428060790      0.521552465979
 H        -3.428848260907      3.075944314877      1.219295965619
 H        -3.162092005653      3.853485029269     -0.347856921315
 H        -3.928828777817      2.261304155604     -0.265410417019
 H        -0.415107106850      1.568387567144     -1.491704803537
 H        -2.125434350927      1.299080818305     -1.856672459278
 H        -1.440934375998      2.925656568268     -1.950975826277
 C         2.808477654773      0.450095828314      0.079877436860
 C         4.084295677686      1.286696007922      0.175200058751
 C         2.433429224390      0.231084307896     -1.385530059297
 H         3.015170824142     -0.530740330469      0.523612880010
 H         4.377400474992      1.435980232049      1.215921574593
 H         4.917030821644      0.812397040670     -0.349887046280
 H         3.920092271544      2.271658784283     -0.270885931623
 H         1.565299197772     -0.429827740247     -1.488901707235
 H         2.184385330649      1.186315085554     -1.857450161171
 H         3.252880815929     -0.218256916998     -1.949969658519
 C        -1.013717320837     -2.657347357529      0.078270059079
 C        -0.928824785442     -4.180500259365      0.175751794950
 C        -1.011382541055     -2.224782136308     -1.387607676143
 H        -1.967498957292     -2.344619393021      0.518910102426
 H        -0.949949585089     -4.507589910062      1.216842076259
 H        -1.754646564552     -4.664434006930     -0.351469618617
 H         0.007451644317     -4.532315398709     -0.266659648754
 H        -1.147250043821     -1.142342498273     -1.492667662872
 H        -0.058960171759     -2.489172197519     -1.856841749334
 H        -1.809816025500     -2.708890006458     -1.953407776789
80
i-Bu6Al2 Ci
 Al       -1.308044140000     -0.059773850000     -0.122695290000
 Al        1.308044140000      0.059773850000      0.122695290000
 C        -0.125922790000      1.102298180000      1.326381560000
 C         0.125922790000     -1.102298180000     -1.326381560000
 C        -2.265664350000     -1.362283990000      1.021210480000
 C        -2.262806970000      1.235086330000     -1.288448870000
 C         2.265664350000      1.362283990000     -1.021210480000
 C         2.262806970000     -1.235086330000      1.288448870000
 H        -1.601743890000     -2.213047880000      1.236110940000
 H        -1.580522920000      1.600132770000     -2.066150900000
 H         1.601743890000      2.213047880000     -1.236110940000
 H         1.580522920000     -1.600132770000      2.066150900000
 H         0.612068080000      1.916048680000      1.254334040000
 H         1.022864020000     -1.694230810000     -1.082100020000
 H        -0.612068080000     -1.916048680000     -1.254334040000
 H        -1.022864020000      1.694230810000      1.082100020000
 H        -3.050875340000      0.689400660000     -1.826290160000
 H        -2.479017020000     -0.915045550000      1.998061420000
 H         3.050875340000     -0.689400660000      1.826290160000
 H         2.479017020000      0.915045550000     -1.998061420000
 C         0.240347430000     -0.661016550000     -2.810146620000
 C        -0.240347430000      0.661016550000      2.810146620000
 H         0.382830010000      0.422450640000     -2.857478790000
 H        -0.382830010000     -0.422450640000      2.857478790000
 C        -2.935310120000      2.432966520000     -0.598855180000
 C        -3.581461810000     -1.902446270000      0.435820560000
 C         2.935310120000     -2.432966520000      0.598855180000
 C         3.581461810000      1.902446270000     -0.435820560000
 H        -4.247815220000     -1.052079090000      0.247801070000
 H         4.247815220000      1.052079090000     -0.247801070000
 H        -2.182512720000      2.995632350000     -0.032892740000
 H         2.182512720000     -2.995632350000      0.032892740000
 C         1.023183700000      1.004135710000      3.597901090000
 H         1.189005360000      2.085417370000      3.590849740000
 H         0.925471090000      0.686125280000      4.637610000000
 H         1.908307500000      0.521337040000      3.186365600000
 C        -1.023183700000     -1.004135710000     -3.597901090000
 H        -1.189005360000     -2.085417370000     -3.590849740000
 H        -1.908307500000     -0.521337040000     -3.186365600000
 H        -0.925471090000     -0.686125280000     -4.637610000000
 C         3.542124300000     -3.397376980000      1.618692520000
 H         4.307907800000     -2.885398610000      2.207883710000
 H         2.781823080000     -3.767858900000      2.308444360000
 H         4.009134410000     -4.256373280000      1.130729840000
 C         4.284887810000      2.840800520000     -1.416323050000
 H         3.656766360000      3.713666500000     -1.616276170000
 H         5.239667140000      3.195407440000     -1.020395260000
 H         4.474348590000      2.341630470000     -2.368324250000
 C        -3.542124300000      3.397376980000     -1.618692520000
 H        -4.009134410000      4.256373280000     -1.130729840000
 H        -2.781823080000      3.767858900000     -2.308444360000
 H        -4.307907800000      2.885398610000     -2.207883710000
 C        -4.284887810000     -2.840800520000      1.416323050000
 H        -3.656766360000     -3.713666500000      1.616276170000
 H        -4.474348590000     -2.341630470000      2.368324250000
 H        -5.239667140000     -3.195407440000      1.020395260000
 C        -1.440931910000      1.324874880000      3.485167280000
 H        -2.375631590000      1.084345160000      2.976762740000
 H        -1.532308520000      1.006695410000      4.525638170000
 H        -1.323987270000      2.412320830000      3.472570420000
 C         1.440931910000     -1.324874880000     -3.485167280000
 H         2.375631590000     -1.084345160000     -2.976762740000
 H         1.323987270000     -2.412320830000     -3.472570420000
 H         1.532308520000     -1.006695410000     -4.525638170000
 C        -3.354134500000     -2.615047030000     -0.896275330000
 H        -2.633083260000     -3.429741970000     -0.773646680000
 H        -4.280507710000     -3.045859600000     -1.281451030000
 H        -2.967890800000     -1.936014770000     -1.661171770000
 C         3.354134500000      2.615047030000      0.896275330000
 H         2.967890800000      1.936014770000      1.661171770000
 H         4.280507710000      3.045859600000      1.281451030000
 H         2.633083260000      3.429741970000      0.773646680000
 C        -4.013237670000      1.964295940000      0.377406000000
 H        -3.616635380000      1.270638810000      1.123896000000
 H        -4.470452680000      2.803042670000      0.905914380000
 H        -4.802711070000      1.437821680000     -0.166891060000
 C         4.013237670000     -1.964295940000     -0.377406000000
 H         4.802711070000     -1.437821680000      0.166891060000
 H         4.470452680000     -2.803042670000     -0.905914380000
 H         3.616635380000     -1.270638810000     -1.123896000000
80
i-Bu6Al2 C2 in heptane
 Al        0.011809562829      1.314416186771     -0.064316266308
 C        -1.731919003866      0.090224853555     -0.156477733594
 H        -2.005718065131     -0.930940095139     -0.470116537340
 H        -2.101023247186      0.644409691742     -1.027841392603
 C         0.264260246931      2.122451666574      1.732935347310
 H         1.165127630883      1.724262923778      2.216211248919
 H        -0.563077766819      1.830492590442      2.387985948027
 C         0.073236522523      2.493346708729     -1.665893538852
 H         0.963234202242      2.272410601118     -2.271874798813
 H         0.247204125276      3.502076714094     -1.269234183204
 C        -1.144145146467      2.546694688427     -2.604760412237
 C        -1.128935509945      3.808357514154     -3.469537542916
 C        -1.203105556890      1.313136982951     -3.503723017585
 H        -2.062166496929      2.579924513705     -2.003600457958
 H        -1.142024611989      4.707967958017     -2.851490961232
 H        -1.988957899321      3.843577274739     -4.142924208778
 H        -0.220711775596      3.832824819036     -4.078159121732
 H        -1.173438155540      0.380585968366     -2.934550922689
 H        -0.339011865540      1.304326807328     -4.174403449674
 H        -2.106280923980      1.308616579927     -4.117752323187
 C        -2.627072948168      0.437233838417      1.058889055953
 C        -3.098360102198      1.889663095276      0.977587700107
 C        -3.831685898849     -0.499247733409      1.136103066852
 H        -2.052694419696      0.314844257475      1.980217332613
 H        -2.267752383052      2.596340420638      0.892265304259
 H        -3.670568745209      2.165079449056      1.865327113796
 H        -3.742300665170      2.025506987943      0.104193574762
 H        -3.510064374443     -1.537907516854      1.243165802379
 H        -4.431296468194     -0.422593766504      0.224920749914
 H        -4.471332668613     -0.251678362490      1.985846746020
 C         0.376383458478      3.658321478340      1.708514316048
 C         0.124851001195      4.265859392242      3.088240892045
 C         1.750917599586      4.084928871342      1.194416660857
 H        -0.378719984843      4.069433654835      1.025915593852
 H        -0.876588240117      4.018730464867      3.446583966618
 H         0.223662704191      5.354195106222      3.073199085565
 H         0.845844456475      3.869115028463      3.808545644108
 H         1.983518440626      3.632657290218      0.226241185924
 H         2.523643379856      3.770085471525      1.902067350248
 H         1.820477216851      5.168901517161      1.082588585605
 Al       -0.011809562829     -1.314416186771     -0.064316266308
 C         1.731919003866     -0.090224853555     -0.156477733594
 H         2.005718065131      0.930940095139     -0.470116537340
 H         2.101023247186     -0.644409691742     -1.027841392603
 C        -0.264260246931     -2.122451666574      1.732935347310
 H        -1.165127630883     -1.724262923778      2.216211248919
 H         0.563077766819     -1.830492590442      2.387985948027
 C        -0.073236522523     -2.493346708729     -1.665893538852
 H        -0.963234202242     -2.272410601118     -2.271874798813
 H        -0.247204125276     -3.502076714094     -1.269234183204
 C         1.144145146467     -2.546694688427     -2.604760412237
 C         1.128935509945     -3.808357514154     -3.469537542916
 C         1.203105556890     -1.313136982951     -3.503723017585
 H         2.062166496929     -2.579924513705     -2.003600457958
 H         1.142024611989     -4.707967958017     -2.851490961231
 H         1.988957899321     -3.843577274739     -4.142924208778
 H         0.220711775596     -3.832824819036     -4.078159121732
 H         1.173438155540     -0.380585968366     -2.934550922689
 H         0.339011865540     -1.304326807329     -4.174403449674
 H         2.106280923980     -1.308616579927     -4.117752323187
 C         2.627072948168     -0.437233838417      1.058889055953
 C         3.098360102198     -1.889663095276      0.977587700107
 C         3.831685898849      0.499247733409      1.136103066852
 H         2.052694419696     -0.314844257475      1.980217332613
 H         2.267752383052     -2.596340420638      0.892265304259
 H         3.670568745209     -2.165079449056      1.865327113796
 H         3.742300665170     -2.025506987943      0.104193574762
 H         3.510064374443      1.537907516854      1.243165802379
 H         4.431296468194      0.422593766504      0.224920749914
 H         4.471332668613      0.251678362490      1.985846746020
 C        -0.376383458478     -3.658321478340      1.708514316048
 C        -0.124851001195     -4.265859392242      3.088240892045
 C        -1.750917599586     -4.084928871342      1.194416660857
 H         0.378719984843     -4.069433654835      1.025915593852
 H         0.876588240117     -4.018730464867      3.446583966618
 H        -0.223662704191     -5.354195106222      3.073199085565
 H        -0.845844456475     -3.869115028463      3.808545644108
 H        -1.983518440626     -3.632657290218      0.226241185924
 H        -2.523643379856     -3.770085471525      1.902067350248
 H        -1.820477216851     -5.168901517161      1.082588585605
12
Benzene
 C        -0.000000000050      1.389358513735      0.000000000000
 C        -1.203219767883      0.694679256824      0.000000000000
 C        -1.203219767834     -0.694679256910      0.000000000000
 C         0.000000000050     -1.389358513735      0.000000000000
 C         1.203219767883     -0.694679256824      0.000000000000
 C         1.203219767834      0.694679256910      0.000000000000
 H        -0.000000000088      2.472127823151      0.000000000000
 H        -2.140925496207     -1.236063911652      0.000000000000
 H         2.140925496296     -1.236063911499      0.000000000000
 H        -2.140925496296      1.236063911499      0.000000000000
 H         2.140925496207      1.236063911652      0.000000000000
 H         0.000000000088     -2.472127823151      0.000000000000
12
Benzene in benzene
 C         0.000000002678      1.390033263547      0.000000000000
 C        -1.203804116998      0.695016634093      0.000000000000
 C        -1.203804119676     -0.695016629454      0.000000000000
 C        -0.000000002678     -1.390033263547      0.000000000000
 C         1.203804116998     -0.695016634093      0.000000000000
 C         1.203804119676      0.695016629454      0.000000000000
 H         0.000000004764      2.472833427527      0.000000000000
 H        -2.141536565184      1.236416717890      0.000000000000
 H        -2.141536569948     -1.236416709637      0.000000000000
 H        -0.000000004764     -2.472833427527      0.000000000000
 H         2.141536565184     -1.236416717890      0.000000000000
 H         2.141536569948      1.236416709637      0.000000000000
12
Benzene (M06/def2-TZVP)
 C        -0.000000000050      1.388433979037      0.000000000000
 C        -1.202419097348      0.694216989476      0.000000000000
 C        -1.202419097299     -0.694216989561      0.000000000000
 C         0.000000000050     -1.388433979037      0.000000000000
 C         1.202419097348     -0.694216989476      0.000000000000
 C         1.202419097299      0.694216989561      0.000000000000
 H        -0.000000000088      2.470864596524      0.000000000000
 H        -2.139831509858     -1.235432298339      0.000000000000
 H         2.139831509946     -1.235432298186      0.000000000000
 H        -2.139831509946      1.235432298186      0.000000000000
 H         2.139831509858      1.235432298339      0.000000000000
 H         0.000000000088     -2.470864596524      0.000000000000
12
Benzene (MN15/def2-TZVP)
 C        -0.000000000050      1.389822108203      0.000000000000
 C        -1.203621252470      0.694911054058      0.000000000000
 C        -1.203621252420     -0.694911054144      0.000000000000
 C         0.000000000050     -1.389822108203      0.000000000000
 C         1.203621252470     -0.694911054058      0.000000000000
 C         1.203621252420      0.694911054144      0.000000000000
 H        -0.000000000088      2.472765415630      0.000000000000
 H        -2.141477667491     -1.236382707891      0.000000000000
 H         2.141477667579     -1.236382707738      0.000000000000
 H        -2.141477667579      1.236382707738      0.000000000000
 H         2.141477667491      1.236382707891      0.000000000000
 H         0.000000000088     -2.472765415630      0.000000000000
12
Benzene (MN15/def2-TZVPD)
 C        -0.000000000050      1.390000670004      0.000000000000
 C        -1.203775891526      0.695000334959      0.000000000000
 C        -1.203775891476     -0.695000335045      0.000000000000
 C         0.000000000050     -1.390000670004      0.000000000000
 C         1.203775891526     -0.695000334959      0.000000000000
 C         1.203775891476      0.695000335045      0.000000000000
 H        -0.000000000088      2.473019369089      0.000000000000
 H        -2.141697597638     -1.236509684621      0.000000000000
 H         2.141697597726     -1.236509684468      0.000000000000
 H        -2.141697597726      1.236509684468      0.000000000000
 H         2.141697597638      1.236509684621      0.000000000000
 H         0.000000000088     -2.473019369089      0.000000000000
12
Benzene (MP2/def2-TZVPD)
 C        -0.000000000050      1.393979247704      0.000000000000
 C        -1.207221440885      0.696989623809      0.000000000000
 C        -1.207221440835     -0.696989623895      0.000000000000
 C         0.000000000050     -1.393979247704      0.000000000000
 C         1.207221440885     -0.696989623809      0.000000000000
 C         1.207221440835      0.696989623895      0.000000000000
 H        -0.000000000088      2.478640152838      0.000000000000
 H        -2.146565339153     -1.239320076495      0.000000000000
 H         2.146565339242     -1.239320076342      0.000000000000
 H        -2.146565339242      1.239320076342      0.000000000000
 H         2.146565339153      1.239320076495      0.000000000000
 H         0.000000000088     -2.478640152838      0.000000000000
23
Heptane
 C         0.000000000000      0.000000000000      0.496945793810
 C         0.000000000000      1.272901513185     -0.342297124578
 H         0.876357616166      0.000000000000      1.154435640619
 H        -0.876357616166      0.000000000000      1.154435640619
 C         0.000000000000      2.546649579417      0.496833492536
 H         0.876289187178      1.273972879136     -1.000001868172
 H        -0.876289187178      1.273972879136     -1.000001868172
 C         0.000000000000      3.810483758453     -0.355983886405
 H        -0.875709457412      2.544026312731      1.152846577503
 H         0.875709457412      2.544026312731      1.152846577503
 H         0.000000000000      4.711233621265      0.259000940086
 H         0.881333383073      3.844232905323     -0.999924438913
 H        -0.881333383073      3.844232905323     -0.999924438913
 C         0.000000000000     -1.272901513185     -0.342297124578
 H         0.876289187178     -1.273972879136     -1.000001868172
 H        -0.876289187178     -1.273972879136     -1.000001868172
 C         0.000000000000     -2.546649579417      0.496833492536
 H         0.875709457412     -2.544026312731      1.152846577503
 H        -0.875709457412     -2.544026312731      1.152846577503
 C         0.000000000000     -3.810483758453     -0.355983886405
 H         0.881333383073     -3.844232905323     -0.999924438913
 H         0.000000000000     -4.711233621265      0.259000940086
 H        -0.881333383073     -3.844232905323     -0.999924438913
23
Heptane in heptane
 C         0.000000000000      0.000000000000      0.496897000000
 C         0.000000000000      1.272902000000     -0.342346000000
 H         0.876358000000      0.000000000000      1.154386000000
 H        -0.876358000000      0.000000000000      1.154386000000
 C         0.000000000000      2.546650000000      0.496784000000
 H         0.876289000000      1.273973000000     -1.000051000000
 H        -0.876289000000      1.273973000000     -1.000051000000
 C         0.000000000000      3.810484000000     -0.356033000000
 H        -0.875709000000      2.544026000000      1.152797000000
 H         0.875709000000      2.544026000000      1.152797000000
 H         0.000000000000      4.711234000000      0.258952000000
 H         0.881333000000      3.844233000000     -0.999974000000
 H        -0.881333000000      3.844233000000     -0.999974000000
 C         0.000000000000     -1.272902000000     -0.342346000000
 H         0.876289000000     -1.273973000000     -1.000051000000
 H        -0.876289000000     -1.273973000000     -1.000051000000
 C         0.000000000000     -2.546650000000      0.496784000000
 H         0.875709000000     -2.544026000000      1.152797000000
 H        -0.875709000000     -2.544026000000      1.152797000000
 C         0.000000000000     -3.810484000000     -0.356033000000
 H         0.881333000000     -3.844233000000     -0.999974000000
 H         0.000000000000     -4.711234000000      0.258952000000
 H        -0.881333000000     -3.844233000000     -0.999974000000
23
Heptane (M06/def2-TZVP)
 C         0.000000000000      0.000000000000      0.496037563096
 C         0.000000000000      1.272324548674     -0.341907483752
 H         0.875852241942      0.000000000000      1.153711202912
 H        -0.875852241942      0.000000000000      1.153711202912
 C         0.000000000000      2.545318561430      0.495941675791
 H         0.875811652286      1.273385480217     -0.999820583506
 H        -0.875811652286      1.273385480217     -0.999820583506
 C         0.000000000000      3.808486701568     -0.355522831644
 H        -0.875247021220      2.542765838837      1.152137266758
 H         0.875247021220      2.542765838837      1.152137266758
 H         0.000000000000      4.708725313824      0.259613230622
 H         0.881004279416      3.842478691094     -0.999376220991
 H        -0.881004279415      3.842478691094     -0.999376220991
 C         0.000000000000     -1.272324548674     -0.341907483752
 H         0.875811652286     -1.273385480217     -0.999820583506
 H        -0.875811652286     -1.273385480217     -0.999820583506
 C         0.000000000000     -2.545318561430      0.495941675791
 H         0.875247021220     -2.542765838837      1.152137266758
 H        -0.875247021220     -2.542765838837      1.152137266758
 C         0.000000000000     -3.808486701568     -0.355522831644
 H         0.881004279415     -3.842478691094     -0.999376220991
 H         0.000000000000     -4.708725313824      0.259613230622
 H        -0.881004279416     -3.842478691094     -0.999376220991
23
Heptane (MN15/def2-TZVP)
 C         0.000000000000      0.000000000000      0.497509347308
 C         0.000000000000      1.269704423622     -0.340438726832
 H         0.876320507728      0.000000000000      1.156870530433
 H        -0.876320507728      0.000000000000      1.156870530433
 C         0.000000000000      2.540028155485      0.497648577491
 H         0.876228085181      1.270519674888     -1.000128363096
 H        -0.876228085181      1.270519674888     -1.000128363096
 C         0.000000000000      3.799416147301     -0.356430552881
 H        -0.875522908147      2.535233799263      1.155283808359
 H         0.875522908147      2.535233799263      1.155283808359
 H         0.000000000000      4.704371327154      0.252395883450
 H         0.880990392631      3.829396511620     -1.001687887920
 H        -0.880990392631      3.829396511620     -1.001687887920
 C         0.000000000000     -1.269704423622     -0.340438726832
 H         0.876228085181     -1.270519674888     -1.000128363096
 H        -0.876228085181     -1.270519674888     -1.000128363096
 C         0.000000000000     -2.540028155485      0.497648577491
 H         0.875522908147     -2.535233799263      1.155283808359
 H        -0.875522908147     -2.535233799263      1.155283808359
 C         0.000000000000     -3.799416147301     -0.356430552881
 H         0.880990392631     -3.829396511620     -1.001687887920
 H         0.000000000000     -4.704371327154      0.252395883450
 H        -0.880990392631     -3.829396511620     -1.001687887920
23
Heptane (MN15/def2-TZVPD)
 C         0.000000000000      0.000000000000      0.497913072199
 C         0.000000000000      1.269649133150     -0.339940866741
 H         0.876303101237      0.000000000000      1.157322844713
 H        -0.876303101237      0.000000000000      1.157322844713
 C         0.000000000000      2.539691577395      0.498323765027
 H         0.876186399699      1.270559164498     -0.999684351134
 H        -0.876186399699      1.270559164498     -0.999684351134
 C         0.000000000000      3.798188727033     -0.356979511866
 H        -0.875452995269      2.534325984848      1.156029941559
 H         0.875452995269      2.534325984848      1.156029941559
 H         0.000000000000      4.704256630651      0.250214738463
 H         0.880874648717      3.826592019175     -1.002426593275
 H        -0.880874648717      3.826592019175     -1.002426593275
 C         0.000000000000     -1.269649133150     -0.339940866741
 H         0.876186399699     -1.270559164498     -0.999684351134
 H        -0.876186399699     -1.270559164498     -0.999684351134
 C         0.000000000000     -2.539691577395      0.498323765027
 H         0.875452995269     -2.534325984848      1.156029941559
 H        -0.875452995269     -2.534325984848      1.156029941559
 C         0.000000000000     -3.798188727033     -0.356979511866
 H         0.880874648717     -3.826592019175     -1.002426593275
 H         0.000000000000     -4.704256630651      0.250214738463
 H        -0.880874648717     -3.826592019175     -1.002426593275
23
Heptane (MP2/def2-TZVPD)
 C         0.000000000000      0.000000000000      0.497405400733
 C         0.000000000000      1.271383717853     -0.340940181874
 H         0.877779863858      0.000000000000      1.155592250186
 H        -0.877779863858      0.000000000000      1.155592250186
 C         0.000000000000      2.543412164460      0.497003032321
 H         0.877773641520      1.272075697889     -0.999332054980
 H        -0.877773641520      1.272075697889     -0.999332054980
 C         0.000000000000      3.805026291064     -0.356843568539
 H        -0.876877846054      2.540691031914      1.153966796532
 H         0.876877846054      2.540691031914      1.153966796532
 H         0.000000000000      4.708880665646      0.255836330471
 H         0.881891837604      3.837949208119     -1.001442273018
 H        -0.881891837604      3.837949208119     -1.001442273018
 C         0.000000000000     -1.271383717853     -0.340940181874
 H         0.877773641520     -1.272075697889     -0.999332054980
 H        -0.877773641520     -1.272075697889     -0.999332054980
 C         0.000000000000     -2.543412164460      0.497003032321
 H         0.876877846054     -2.540691031914      1.153966796532
 H        -0.876877846054     -2.540691031914      1.153966796532
 C         0.000000000000     -3.805026291064     -0.356843568539
 H         0.881891837604     -3.837949208119     -1.001442273018
 H         0.000000000000     -4.708880665646      0.255836330471
 H        -0.881891837604     -3.837949208119     -1.001442273018
21
Mesitylene
 C        -0.075957850000      1.379979130000      0.000000000000
 C        -1.247558510000      0.637994120000      0.000000000000
 C        -1.157118058237     -0.755770992131      0.000000000000
 C         0.071260139650     -1.399414421782      0.000000000000
 C         1.233075907783     -0.624208136960      0.000000000000
 C         1.176298369895      0.761420302691      0.000000000000
 H        -0.131605200000      2.464073300000      0.000000000000
 H        -2.068147474552     -1.346010095884      0.000000000000
 H         2.199752674097     -1.118063203207      0.000000000000
 C         0.165212640000     -2.901865910000      0.000000000000
 H         0.703522010000     -3.259106640000      0.879961000000
 H        -0.823729840000     -3.358879410000      0.000000000000
 H         0.703522010000     -3.259106640000     -0.879961000000
 C        -2.595695916926      1.307854612057      0.000000000000
 H        -3.174230149372      1.020285387542     -0.879961000000
 H        -3.174230149372      1.020285387542      0.879961000000
 H        -2.497009977798      2.392810672619      0.000000000000
 C         2.430483276471      1.594011298852      0.000000000000
 H         2.470708138918      2.238821253367     -0.879961000000
 H         2.470708138918      2.238821253367      0.879961000000
 H         3.320739817344      0.966068738290      0.000000000000
21
Mesitylene in mesitylene
 C         0.000241068954      1.382863672347      0.000000000001
 C        -1.211054940697      0.706321466645      0.000000000001
 C        -1.197740415160     -0.691288368447      0.000000000001
 C        -0.006150263746     -1.401950576741      0.000000000001
 C         1.197582802901     -0.691657205415      0.000000000001
 C         1.217291492008      0.695645146921      0.000000000001
 H         0.004702205608      2.468494193809      0.000000000001
 H        -2.140154394641     -1.230271430284      0.000000000001
 H         2.135527125115     -1.238352695528      0.000000000001
 C         0.005294815795     -2.907546541037      0.000000000001
 H         0.523802754490     -3.292952039782      0.879958545042
 H        -1.007566073121     -3.308929065873      0.000000000001
 H         0.523802754490     -3.292952039782     -0.879958545040
 C        -2.520734529090      1.449171664672      0.000000000001
 H        -3.113697274508      1.192646101657     -0.879946011607
 H        -3.113697274508      1.192646101657      0.879946011609
 H        -2.362242080199      2.527094778091      0.000000000001
 C         2.515454964109      1.458464703214      0.000000000001
 H         2.589861875690      2.100207660136     -0.879978277311
 H         2.589861875690      2.100207660136      0.879978277314
 H         3.369613829094      0.782136813478      0.000000000001
21
Mesitylene (M06/def2-TZVP)
 C        -0.767137470700      1.148294194070      0.000000000000
 C        -1.397656892921     -0.085487960479      0.000000000000
 C        -0.610883209323     -1.238507633938      0.000000000000
 C         0.772863190362     -1.167662393886      0.000000000000
 C         1.378020676842      0.090213439868      0.000000000000
 C         0.624793699377      1.253150354365      0.000000000000
 H        -1.366442201659      2.053018440282      0.000000000000
 H        -1.094745024484     -2.209882878663      0.000000000000
 H         2.461187222961      0.156864438380      0.000000000000
 C         1.618275784105     -2.411806596371      0.000000000000
 H         2.263732203939     -2.443893568330      0.879491935816
 H         1.000474583753     -3.308760360453      0.000000000000
 H         2.263732203939     -2.443893568330     -0.879491935816
 C        -2.897823675115     -0.195564642097      0.000000000000
 H        -3.248340017880     -0.738502812730     -0.879491935816
 H        -3.248340017880     -0.738502812730      0.879491935816
 H        -3.365707820654      0.787943773937      0.000000000000
 C         1.279547887829      2.607371238468      0.000000000000
 H         0.984607810759      3.182396381060     -0.879491935816
 H         0.984607810759      3.182396381060      0.879491935816
 H         2.365233233720      2.520816586515      0.000000000000
21
Mesitylene (MN15/def2-TZVP)
 C        -0.768833405058      1.148610977759      0.000000000000
 C        -1.398840879934     -0.086843909439      0.000000000000
 C        -0.610309584867     -1.240134748019      0.000000000000
 C         0.774629470114     -1.168009782237      0.000000000000
 C         1.379142986743      0.091523770260      0.000000000000
 C         0.624211406638      1.254853691676      0.000000000000
 H        -1.370387521227      2.053360817234      0.000000000000
 H        -1.093068871838     -2.213470814110      0.000000000000
 H         2.463456389883      0.160109996876      0.000000000000
 C         1.618969408869     -2.411995864531      0.000000000000
 H         2.264959343092     -2.446716655213      0.879395174890
 H         0.998546276908     -3.308095432475      0.000000000000
 H         2.264959343092     -2.446716655213     -0.879395174890
 C        -2.898334398532     -0.196070704683      0.000000000000
 H        -3.251398452414     -0.738154002968     -0.879395174890
 H        -3.251398452414     -0.738154002968      0.879395174890
 H        -3.364167822711      0.789281272662      0.000000000000
 C         1.279364986482      2.608066569214      0.000000000000
 H         0.986439106140      3.184870658182     -0.879395174890
 H         0.986439106140      3.184870658182      0.879395174890
 H         2.365621542621      2.518814159813      0.000000000000
21
Mesitylene (MN15/def2-TZVPD)
 C        -0.768825210377      1.148919879771      0.000000000000
 C        -1.399015329208     -0.086658337447      0.000000000000
 C        -0.610581199197     -1.240282102224      0.000000000000
 C         0.774555984692     -1.168253645736      0.000000000000
 C         1.379406406393      0.091362222453      0.000000000000
 C         0.624459341334      1.254911983183      0.000000000000
 H        -1.370391018801      2.053797962683      0.000000000000
 H        -1.093445702114     -2.213692415823      0.000000000000
 H         2.463836717734      0.159894453140      0.000000000000
 C         1.619079773197     -2.412267978260      0.000000000000
 H         2.265235244322     -2.446921227189      0.879299912701
 H         0.998973386179     -3.308645395385      0.000000000000
 H         2.265235244322     -2.446921227189     -0.879299912701
 C        -2.898625238098     -0.196030226130      0.000000000000
 H        -3.251713567557     -0.738290654454     -0.879299912701
 H        -3.251713567557     -0.738290654454      0.879299912701
 H        -3.364857659198      0.789186366638      0.000000000000
 C         1.279545461719      2.608298204390      0.000000000000
 H         0.986478320053      3.185211881644     -0.879299912701
 H         0.986478320053      3.185211881644      0.879299912701
 H         2.365884269837      2.519459028747      0.000000000000
21
Mesitylene (MP2/def2-TZVPD)
 C        -0.007315060000     -0.693049540000     -1.199784670000
 C         0.013077050000      0.702945960000     -1.218449040000
 C         0.026749020000      1.385100170000      0.000000000001
 C         0.013077050000      0.702945959998      1.218449040001
 C        -0.007315060000     -0.693049540002      1.199784669999
 C        -0.015218210000     -1.406831910000     -0.000000000001
 H        -0.012288040000     -1.237150520000     -2.141877850000
 H         0.049634110000      2.472805230000      0.000000000002
 H        -0.012288040000     -1.237150520003      2.141877849998
 C        -0.011101150000      1.455912150000      2.519811390000
 H         0.471010740000      0.885126420000      3.315775550000
 H         0.501619930000      2.415624650000      2.430794350000
 H        -1.038841160000      1.658663490000      2.834676880000
 C        -0.011101150000      1.455912150003     -2.519811389998
 H        -1.038841160000      1.658663490004     -2.834676879998
 H         0.501619930000      2.415624650003     -2.430794349997
 H         0.471010740000      0.885126420005     -3.315775549999
 C         0.007892670000     -2.910333600000     -0.000000000002
 H        -0.490899300000     -3.313315750000     -0.883104060000
 H         1.035413640000     -3.285452490000     -0.000000000002
 H        -0.490899300000     -3.313315750001      0.883104059995
15
Toluene
 C        -1.894197000000     -0.000405000000      0.008370000000
 C        -1.193909000000     -1.199708000000      0.002123000000
 C         0.194430000000     -1.196230000000     -0.009077000000
 C         0.907945000000      0.000579000000     -0.011882000000
 C         0.193745000000      1.196669000000     -0.009058000000
 C        -1.194858000000      1.199169000000      0.002105000000
 H        -2.976699000000     -0.000826000000      0.014273000000
 H        -1.729917000000     -2.140649000000      0.002203000000
 H         0.734696000000     -2.136312000000     -0.017806000000
 H         0.733236000000      2.137151000000     -0.017754000000
 H        -1.731431000000      2.139786000000      0.002180000000
 C         2.413106000000      0.000180000000      0.009675000000
 H         2.784297000000     -0.023680000000      1.036988000000
 H         2.814124000000     -0.871930000000     -0.507073000000
 H         2.814124000000      0.894935000000     -0.466555000000
15
Toluene in toluene
 C        -1.895165602364     -0.000410052575      0.008343604017
 C        -1.194409914627     -1.200339110902      0.001990989367
 C         0.194695318980     -1.196873175950     -0.009070607351
 C         0.908687582480      0.000556113913     -0.011693282554
 C         0.194026904800      1.197289594158     -0.008931252515
 C        -1.195332542319      1.199791758682      0.002107292321
 H        -2.977795159730     -0.000820124121      0.014287058859
 H        -1.730388849514     -2.141463410688      0.002026878121
 H         0.734925777970     -2.137050512038     -0.017803223424
 H         0.733520851738      2.137851251848     -0.017542791105
 H        -1.731870040835      2.140595691991      0.002244747619
 C         2.413932361076      0.000199474997      0.009341006365
 H         2.784785095267     -0.023235945869      1.036700644935
 H         2.814561361419     -0.872492491111     -0.506552184335
 H         2.814518855659      0.895129937666     -0.466736880318
15
Toluene (M06/def2-TZVP)
 C        -1.892890767116     -0.000409682620      0.008619427091
 C        -1.192998401563     -1.198789936285      0.002091290900
 C         0.194353210262     -1.195202309186     -0.008707127428
 C         0.907528241256      0.000578103887     -0.011562557873
 C         0.193664195423      1.195648386716     -0.008657513462
 C        -1.193945485744      1.198252050658      0.002136580330
 H        -2.974997417906     -0.000825562882      0.014166590972
 H        -1.728625784951     -2.139527287884      0.001787717823
 H         0.734516084410     -2.134923448829     -0.017818162315
 H         0.733063199403      2.135765977297     -0.017706689414
 H        -1.730154141422      2.138656244884      0.001866191489
 C         2.411501383315      0.000209179065      0.009279823820
 H         2.782870477491     -0.023542672849      1.036156971041
 H         2.812378131906     -0.872019553705     -0.506581057818
 H         2.812429075233      0.894859511734     -0.466359485155
15
Toluene (MN15/def2-TZVP)
 C        -1.895107481202     -0.000398789443      0.009004370327
 C        -1.194235162565     -1.200150812462      0.002133813157
 C         0.194660477236     -1.196243486485     -0.008822430035
 C         0.908419174149      0.000495999478     -0.010779942733
 C         0.194040532421      1.196566021502     -0.008797984228
 C        -1.195106945867      1.199594499046      0.002138654121
 H        -2.977809311655     -0.000781872351      0.014511355156
 H        -1.729998712242     -2.141478176195      0.001417753055
 H         0.736707029375     -2.135918990430     -0.018696804004
 H         0.735443302425      2.136585945230     -0.018643218160
 H        -1.731385514241      2.140626404994      0.001412781290
 C         2.411782346427      0.000217287526      0.009936344852
 H         2.785740538275     -0.023562720917      1.036112737365
 H         2.812920677257     -0.872399019183     -0.506340123054
 H         2.812621050204      0.895576709688     -0.465875307109
15
Toluene (MN15/def2-TZVPD)
 C        -1.895360443274     -0.000402510725      0.008926345193
 C        -1.194439991279     -1.200380822127      0.002149075538
 C         0.194686003723     -1.196437394472     -0.008487513304
 C         0.908418500856      0.000504948115     -0.010042806059
 C         0.194054844495      1.196769561603     -0.008440452230
 C        -1.195324513465      1.199824202208      0.002168651902
 H        -2.978146077044     -0.000782827110      0.014099956043
 H        -1.730225694832     -2.141790859281      0.001206174185
 H         0.737176909336     -2.135952214429     -0.018781102838
 H         0.735904240514      2.136630135863     -0.018669744174
 H        -1.731622802672      2.140940614760      0.001237851809
 C         2.411801862061      0.000216777681      0.010085560949
 H         2.786754399924     -0.023495410000      1.035866968747
 H         2.812629813940     -0.872426912917     -0.506459378750
 H         2.812384947717      0.895511710831     -0.466147587012
15
Toluene (MP2/def2-TZVPD)
 C        -1.899653495526     -0.000426969763      0.008801388246
 C        -1.197313222074     -1.204580067750      0.002214167035
 C         0.196339595484     -1.200351211662     -0.009139595562
 C         0.912139275369      0.000526386202     -0.012483004159
 C         0.195646349373      1.200755669947     -0.008994092796
 C        -1.198204768976      1.204048618258      0.002347288416
 H        -2.984184435224     -0.000818801418      0.014252220490
 H        -1.734411482811     -2.147376714463      0.001813777124
 H         0.737643181593     -2.142370310401     -0.018182450600
 H         0.736265479501      2.143132429569     -0.017845985289
 H        -1.735849162029      2.146532743328      0.002050006976
 C         2.415767621271      0.000173264749      0.010324925874
 H         2.788965698863     -0.023166846568      1.038033885911
 H         2.817847195645     -0.872665041304     -0.507085709693
 H         2.817694169540      0.895315851276     -0.467394821974
25
Me3Al-benzene
 C         1.646725791733     -1.821454187951     -0.233069981491
 C         2.310573200954     -0.965104337645      0.636419905861
 C         2.109956566046      0.407604976782      0.555932308039
 C         1.249105276564      0.927818466426     -0.401661319074
 C         0.584760226991      0.071365504299     -1.277404152584
 C         0.785094080816     -1.304850639674     -1.192434085923
 H         1.798777098147     -2.890826277576     -0.162773789862
 H         2.622620152896      1.071658759626      1.239925287690
 H        -0.065518424000      0.477970904361     -2.043438120576
 Al       -1.674917678864     -0.066092453612      0.356710711490
 C        -2.588158372094     -1.246156099483     -0.931725812024
 H        -3.665492313157     -1.267465981063     -0.739925927185
 H        -2.464577400078     -0.908862204453     -1.964753280527
 H        -2.232136095587     -2.277341516287     -0.870347366757
 C        -0.948886758663     -0.812346228998      2.022806082846
 H        -0.166833706569     -0.184835267761      2.455312436845
 H        -1.747144128184     -0.887632035160      2.768922891587
 H        -0.540134423044     -1.816014841394      1.889295036559
 C        -1.951887252687      1.879092481481      0.195108169584
 H        -1.831239585642      2.232580501695     -0.832806754286
 H        -2.967284886165      2.151827275863      0.499228887566
 H        -1.265354343345      2.446508756588      0.828034066818
 H         0.261073170216     -1.967251651008     -1.869659471567
 H         1.084465830428      1.995877006757     -0.466056242731
 H         2.977213803288     -1.369532891813      1.387448639700
25
Me3Al-benzene in benzene
 C        -2.045943998375      1.213730821692      0.120743056572
 C        -2.534663162564      0.016948057159      0.630907041243
 C        -2.069164505866     -1.196634768354      0.138201959840
 C        -1.117725935639     -1.215279583453     -0.873747409520
 C        -0.627562368325     -0.016390449778     -1.389513921987
 C        -1.094438537003      1.199126557488     -0.891625634863
 H        -2.405873164484      2.157139700490      0.510819227297
 H        -2.447388652838     -2.127036668709      0.541971430296
 H         0.088756485119     -0.029423741450     -2.203250382372
 Al        1.537637541579      0.000291743597      0.334832555584
 C         2.221985382712      1.675985754671     -0.448082917138
 H         3.273923255641      1.822300147133     -0.183402594921
 H         2.170825547087      1.671546721714     -1.540594611298
 H         1.673403663787      2.550410911015     -0.089658787680
 C         0.682480870341      0.027920114849      2.104623279867
 H         0.035356295654     -0.836524877180      2.267418622639
 H         1.454879249315      0.004785399984      2.880888167481
 H         0.087876218528      0.929482130477      2.266018516294
 C         2.199911832447     -1.705054509906     -0.401880257185
 H         2.156238452027     -1.726815577604     -1.494487200134
 H         3.247359539384     -1.862268371290     -0.125833520153
 H         1.634086772597     -2.560980409862     -0.025968361839
 H        -0.709409339645      2.128270777736     -1.292486033213
 H        -0.750362247038     -2.157430469427     -1.260565791909
 H        -3.273047194440      0.029836589007      1.422632567095
25
Me3Al-benzene (M06/def2-TZVP)
 C        -2.034394832503      1.211378534541      0.117285219428
 C        -2.515415141816      0.015494563471      0.632845078771
 C        -2.057270110471     -1.196253478433      0.132882156013
 C        -1.117999302425     -1.214159076585     -0.888760179932
 C        -0.637680222320     -0.015937433845     -1.411528033375
 C        -1.095211501110      1.197932826153     -0.904939809134
 H        -2.386417195729      2.154005130552      0.515342481520
 H        -2.427309976223     -2.126662875335      0.543173889816
 H         0.078611008274     -0.028180445928     -2.224542652883
 Al        1.526964618352      0.000830826723      0.340519452744
 C         2.209474572727      1.668940373839     -0.440385996756
 H         3.261865749975      1.812906842086     -0.176370406500
 H         2.162983729200      1.667769704859     -1.532945652968
 H         1.667546026249      2.547517721947     -0.082751515560
 C         0.680943223394      0.029604904939      2.105897730614
 H         0.036645800924     -0.834440439710      2.279820245993
 H         1.459064733102      0.005938521923      2.876650688752
 H         0.090285975239      0.931420550184      2.278073534191
 C         2.185476629257     -1.698059464015     -0.393230099261
 H         2.146241660651     -1.724064361563     -1.485727814086
 H         3.233235478230     -1.854029063121     -0.117847576998
 H         1.625124736495     -2.557117503510     -0.017012916293
 H        -0.710782544155      2.126642274414     -1.306175439539
 H        -0.750911302050     -2.155211961476     -1.277271109000
 H        -3.241929813270      0.027669327890      1.434957724443
25
Me3Al-benzene (MN15/def2-TZVP)
 C        -2.049875242873      1.214876753962      0.110202129172
 C        -2.540349362378      0.017238786433      0.616845975574
 C        -2.069558581837     -1.195922038240      0.128225563870
 C        -1.107660189319     -1.213819924724     -0.873992595117
 C        -0.618001961591     -0.013714984836     -1.388350068534
 C        -1.087952452032      1.201831784910     -0.892342145512
 H        -2.411940245232      2.157505265699      0.500058829074
 H        -2.447146657147     -2.126471782795      0.532139889751
 H         0.116938048662     -0.025715527903     -2.185943410934
 Al        1.518196100988     -0.001091375267      0.334584383166
 C         2.205946422238      1.662975871772     -0.444543815434
 H         3.265036641632      1.800209710265     -0.201012900830
 H         2.138393366175      1.667035187614     -1.537646481584
 H         1.676579795201      2.546408170095     -0.076094807736
 C         0.693923371039      0.027011255162      2.107117206039
 H         0.060135928681     -0.843222690764      2.296424853764
 H         1.482232916971      0.014994706928      2.869335109522
 H         0.095609377027      0.924038222004      2.286167303539
 C         2.182545009902     -1.695227224258     -0.398566018709
 H         2.121601665097     -1.726164891019     -1.491591737992
 H         3.237575348360     -1.844187232060     -0.144465192682
 H         1.635770435997     -2.559726756014     -0.011074569479
 H        -0.694825458132      2.130462321407     -1.286714417303
 H        -0.729702960927     -2.154621731366     -1.254076785102
 H        -3.284329316501      0.029234122996      1.403272703476
25
Me3Al-benzene (MN15/def2-TZVPD)
 C        -2.048752837141      1.214415471533      0.110545162241
 C        -2.540473613068      0.016412326984      0.615464686694
 C        -2.068741837698     -1.196687275974      0.127166335198
 C        -1.104538949474     -1.214136163376     -0.872958409103
 C        -0.614218932208     -0.013646430015     -1.386113194195
 C        -1.084536581014      1.201820872707     -0.889949275686
 H        -2.411151106140      2.156917642903      0.500575437788
 H        -2.446924806463     -2.127464103687      0.530172663460
 H         0.123704874617     -0.025290324268     -2.181093365072
 Al        1.516323141898     -0.000706931770      0.334175319872
 C         2.204594225758      1.663017086498     -0.445471967433
 H         3.266104211179      1.796442457877     -0.210252198709
 H         2.127762216184      1.669607051142     -1.538049858161
 H         1.680426464194      2.547196130532     -0.071350758549
 C         0.691745785017      0.028055111581      2.106637329318
 H         0.055898935821     -0.840944717137      2.294921506978
 H         1.479723148078      0.013951864143      2.869255753634
 H         0.094921048258      0.926109792336      2.285710484221
 C         2.180577721741     -1.695181627523     -0.398516226407
 H         2.110717000504     -1.728924409488     -1.491026610332
 H         3.237984118077     -1.840995706209     -0.152338359949
 H         1.638383337168     -2.559940455288     -0.005140261910
 H        -0.689406434433      2.130457219769     -1.282480884554
 H        -0.724755292457     -2.154600249108     -1.252235767432
 H        -3.286223838397      0.028051365836      1.400311458089
25
Me3Al-benzene (MP2/def2-TZVPD)
 C        -2.039529234421      1.214454459803      0.128866027753
 C        -2.530004621318      0.013112097398      0.638014527587
 C        -2.062091536789     -1.202359139018      0.140738272702
 C        -1.105023617751     -1.219916769178     -0.871971123155
 C        -0.615247205446     -0.015057237721     -1.387675925376
 C        -1.082574459502      1.203900426936     -0.884362713797
 H        -2.399617209287      2.158444927938      0.522902263928
 H        -2.439905783669     -2.135427028833      0.544129904762
 H         0.100656079416     -0.025920569039     -2.204022933470
 Al        1.490531158154      0.001591673924      0.309043392957
 C         2.210631054344      1.674458612453     -0.457874251322
 H         3.262065512267      1.797319947399     -0.169999649901
 H         2.189990368086      1.684703570001     -1.552640486276
 H         1.680429056520      2.564193939002     -0.105322658213
 C         0.663537203120      0.032542883228      2.096406418860
 H         0.018840426028     -0.830020625100      2.286068295709
 H         1.457575490465      0.005995930004      2.854099010248
 H         0.078232108312      0.936822154363      2.283932780029
 C         2.183287973949     -1.704444615654     -0.408234083510
 H         2.169185412777     -1.743625068396     -1.502428139249
 H         3.230198726505     -1.840114611311     -0.109808033702
 H         1.633128257618     -2.573662478831     -0.035616068104
 H        -0.697840285718      2.135182941506     -1.284713084838
 H        -0.736960523115     -2.162211050871     -1.262072075422
 H        -3.270352350545      0.023971629997      1.430499331801
36
Me3Al-heptane
 C         1.347527501626     -2.440394515543      0.270907776031
 H         0.365243068953     -2.837484911249      0.541501458388
 H         2.025319553670     -2.707407072568      1.087129872049
 Al       -2.052306168673     -0.059332641351     -0.567620498515
 C        -2.896703104270      0.971675977530      0.875399477420
 H        -3.946983738405      1.159524398698      0.627536827653
 H        -2.889831416537      0.441639837142      1.830447816462
 H        -2.429565324312      1.948232670943      1.023428504598
 C        -1.325862523072      0.874115190263     -2.136717865365
 H        -0.700617111987      0.228224959725     -2.756803181889
 H        -2.143576232684      1.234426270896     -2.769735728266
 H        -0.735911443566      1.752518055268     -1.864083165252
 C        -2.140589377964     -2.021099214158     -0.550958662661
 H        -2.120414839955     -2.437681047923      0.458603003058
 H        -3.080090403290     -2.350619638537     -1.007761657631
 H        -1.333140630239     -2.479583314635     -1.126700238417
 C         1.264370006537     -0.921025767675      0.171164837455
 H         2.262959960552     -0.513542331850     -0.019784540267
 H         0.666357331597     -0.650130251891     -0.708888721908
 C         0.686417334920     -0.267431519315      1.422993109157
 H        -0.331051788160     -0.642997249841      1.602235020840
 H         1.268843829851     -0.585666144453      2.294262158457
 C         0.668499157834      1.256797284630      1.363597967957
 H         1.683498536826      1.621875770339      1.173342607173
 H         0.067927246296      1.592237174897      0.508867908882
 C         0.128779041234      1.899926505032      2.636502880997
 H        -0.861308264884      1.489525594832      2.853745666784
 H         0.771557159281      1.621612380712      3.476975445262
 C         0.042775161556      3.417980753711      2.530050542389
 H        -0.332755697042      3.864980156174      3.451063207394
 H         1.023724211120      3.850410108117      2.321647268831
 H        -0.627049114036      3.711378254775      1.718409543284
 C         1.820776195377     -3.082592775542     -1.027848370356
 H         2.805701509812     -2.706445002454     -1.312674059912
 H         1.887740071657     -4.167383721324     -0.939267294949
 H         1.131591500377     -2.855063703377     -1.844597885136
36
Me3Al-heptane in heptane
 C         2.435258561093     -1.600303377853     -0.467146302396
 H         2.448609809061     -0.876525181989     -1.286804329218
 H         2.398600633522     -2.591427805136     -0.928852951071
 Al        0.147675668549      1.942263699283     -0.026890126505
 C        -1.598795792188      2.082553568549     -0.915381958655
 H        -1.844093044097      3.138451836438     -1.072533130382
 H        -1.608762067031      1.605790405725     -1.898193125484
 H        -2.408543433903      1.654853140208     -0.319277351987
 C         0.259073008978      2.066518769461      1.931426480646
 H         1.233588442387      1.756759453852      2.315167688610
 H         0.101196053851      3.103288769185      2.246751897700
 H        -0.506474137382      1.468579458432      2.432002944921
 C         1.792487110724      1.894406508799     -1.099237400714
 H         1.658076037673      1.387217979696     -2.057405561568
 H         2.109956692544      2.918282984890     -1.324645493592
 H         2.619844137361      1.415228826204     -0.570365959235
 C         1.173693456983     -1.392751457482      0.363970104520
 H         1.115812564787     -2.166485048381      1.137024928399
 H         1.253252504398     -0.442220759424      0.907907477323
 C        -0.104875956456     -1.418179434730     -0.468257400443
 H        -0.072254394341     -0.620571949720     -1.224113246220
 H        -0.143142418254     -2.353614146501     -1.036640751879
 C        -1.377131687943     -1.286735305219      0.363072125830
 H        -1.395939249363     -2.078027096796      1.120124394281
 H        -1.364970252431     -0.342089925874      0.921122509823
 C        -2.649826717731     -1.355948581669     -0.474000049373
 H        -2.600584703108     -0.601314895252     -1.264008085230
 H        -2.694951705650     -2.327716336896     -0.974577788439
 C        -3.907594540424     -1.143844185010      0.360618955551
 H        -4.809822469450     -1.208286247003     -0.248581954401
 H        -3.980875213815     -1.893309679030      1.151655066732
 H        -3.894450232048     -0.160519909462      0.836719399671
 C         3.706667687754     -1.460791709802      0.361995461060
 H         3.717615989781     -2.181599069478      1.182433609787
 H         4.600317768650     -1.623779851685     -0.241422459643
 H         3.774873887518     -0.461592446328      0.799053381581
36
Me3Al-heptane (M06/def2-TZVP)
 C         2.433358399023     -1.599341527704     -0.468358624736
 H         2.449845823445     -0.873662969877     -1.286026921706
 H         2.393715831782     -2.588009944938     -0.934788263092
 Al        0.149332131067      1.931120988861     -0.024604310467
 C        -1.588333347400      2.078730274386     -0.912383248176
 H        -1.825411842247      3.136446802452     -1.071024913757
 H        -1.602228854323      1.604430624873     -1.896042266861
 H        -2.404910258850      1.660374573657     -0.319470957645
 C         0.257371202556      2.074332507423      1.924639120108
 H         1.232154615408      1.777033297036      2.316427883010
 H         0.091487678541      3.113004362191      2.229440876141
 H        -0.505614112425      1.478727006251      2.431213265941
 C         1.788421142615      1.895988026176     -1.092224943220
 H         1.660052022275      1.393654148445     -2.053458004806
 H         2.098453617239      2.922927633532     -1.314610489336
 H         2.621791225476      1.423522629494     -0.567315728736
 C         1.172728467073     -1.392284776997      0.361662425004
 H         1.115581605528     -2.165772390604      1.134940352912
 H         1.252369719551     -0.443232616377      0.908045501418
 C        -0.105856139591     -1.417974166305     -0.467823723833
 H        -0.073958844361     -0.621988760681     -1.225147348685
 H        -0.144198423446     -2.353049529985     -1.036623313644
 C        -1.377130397380     -1.286929363275      0.362387307402
 H        -1.395216420907     -2.077844448054      1.119769636622
 H        -1.365107892993     -0.343568905311      0.922380574869
 C        -2.649734542583     -1.356694344428     -0.472196099539
 H        -2.603418135985     -0.601937640263     -1.262010782015
 H        -2.693145763803     -2.327262385372     -0.975003344476
 C        -3.906795114782     -1.149327279093      0.361897215459
 H        -4.808574864374     -1.214081113819     -0.247153270833
 H        -3.979557955969     -1.900300527023      1.151117672042
 H        -3.896368854378     -0.167688427833      0.840624439838
 C         3.704415591186     -1.467933127001      0.359903333183
 H         3.715061606491     -2.193191481268      1.175995584767
 H         4.597017907705     -1.629507877795     -0.244656450905
 H         3.775915178839     -0.472148270773      0.803188817753
36
Me3Al-heptane (MN15/def2-TZVP)
 C         2.430556630739     -1.618195782977     -0.480102990821
 H         2.434678648803     -0.919278042590     -1.322625550395
 H         2.398860681706     -2.622521379817     -0.914608706953
 Al        0.143977954076      1.924227700678      0.000304040373
 C        -1.584351671527      2.081037015378     -0.896569883972
 H        -1.797295490176      3.136704671975     -1.102425701947
 H        -1.605706648097      1.566879664767     -1.861547519096
 H        -2.415876327711      1.705064184043     -0.293408493070
 C         0.246803431178      2.060198816575      1.946612365113
 H         1.212489874177      1.735305154002      2.342661884921
 H         0.106408955543      3.101232465523      2.259646541619
 H        -0.533325106817      1.480365894936      2.448191716951
 C         1.779803040902      1.896539145935     -1.066138831740
 H         1.659717507296      1.360675867718     -2.011941024335
 H         2.069797713189      2.921714563857     -1.324922234748
 H         2.626136228217      1.456069250022     -0.531112538263
 C         1.171883154738     -1.396483410657      0.345525993117
 H         1.114560222498     -2.152037198566      1.137828132751
 H         1.251894129394     -0.433622730352      0.872795276905
 C        -0.104475049127     -1.435847614556     -0.482737419860
 H        -0.074097014819     -0.644259609748     -1.247889643571
 H        -0.142396858759     -2.377004008765     -1.043695509945
 C        -1.370898796825     -1.294506776333      0.349191953929
 H        -1.385970156716     -2.071602016298      1.122364930564
 H        -1.356772061710     -0.339935721408      0.894870385138
 C        -2.644425675735     -1.375474537853     -0.479488310883
 H        -2.587600042704     -0.647610756460     -1.295239049148
 H        -2.701196972950     -2.361891357006     -0.951029796851
 C        -3.890521033439     -1.119491735435      0.354368407205
 H        -4.801252199097     -1.194830605374     -0.240426246857
 H        -3.964056301184     -1.836767688602      1.175157824995
 H        -3.859263700573     -0.118891227799      0.793772336680
 C         3.696635339791     -1.441895307319      0.344200377277
 H         3.710472977635     -2.133762119967      1.189595772801
 H         4.595809771213     -1.615854272690     -0.247472866171
 H         3.752506846873     -0.427689494835      0.749005378286
36
Me3Al-heptane (MN15/def2-TZVPD)
 C         2.429326428320     -1.615016621896     -0.479974805895
 H         2.433124499563     -0.916277277428     -1.322712154870
 H         2.398249427423     -2.619526407294     -0.914123497539
 Al        0.145939559581      1.919714198827      0.000756679900
 C        -1.583905116126      2.075863381061     -0.893375935963
 H        -1.798290883686      3.131729766912     -1.097366363804
 H        -1.605152226195      1.562793066880     -1.858995423946
 H        -2.414197693087      1.697221691948     -0.290081906882
 C         0.252436704670      2.057977317725      1.946958713077
 H         1.222419417423      1.742388579196      2.340029434089
 H         0.101716379862      3.097215087696      2.261307519802
 H        -0.520115318403      1.469244209286      2.449922424469
 C         1.780602140387      1.891657557997     -1.067536969772
 H         1.658933502158      1.355432232305     -2.012986412922
 H         2.071329007181      2.916686021874     -1.326513367674
 H         2.626613961201      1.449743991045     -0.533028828430
 C         1.170146337693     -1.394179459160      0.344855246906
 H         1.113045579606     -2.149418973637      1.137528701207
 H         1.248685738305     -0.430818401559      0.871948110588
 C        -0.105594811813     -1.435129047836     -0.483989860628
 H        -0.075360977678     -0.643583592473     -1.249456808045
 H        -0.142801261048     -2.376676700030     -1.044380804655
 C        -1.372135955743     -1.293436657351      0.347382911774
 H        -1.387785083854     -2.070635316715      1.120499344674
 H        -1.357499927401     -0.338669053704      0.893043401744
 C        -2.645167833789     -1.373726988373     -0.481863709526
 H        -2.587588496138     -0.645091454096     -1.296939452909
 H        -2.701336842042     -2.359803320933     -0.954214262525
 C        -3.890558647007     -1.117863062445      0.353035335563
 H        -4.802324581311     -1.192996651228     -0.240187164013
 H        -3.962660392230     -1.834926943617      1.174115007002
 H        -3.857989030294     -0.117247200253      0.792403803140
 C         3.693745559068     -1.436695138438      0.346389380884
 H         3.706388823580     -2.127768769946      1.192431050595
 H         4.594710064423     -1.609561139819     -0.242861116906
 H         3.746563947400     -0.422057924519      0.750692781489
36
Me3Al-heptane (MP2/def2-TZVPD)
 C         2.440315327501     -1.633036506653     -0.486097056256
 H         2.458093931662     -0.896946375764     -1.296496608582
 H         2.394285708495     -2.618042723363     -0.963870406086
 Al        0.128720609774      2.002481209509     -0.030619626561
 C        -1.594254021986      2.152511768992     -0.966657724271
 H        -1.807934567988      3.209417718294     -1.171797134728
 H        -1.596296871798      1.643950634006     -1.934960151281
 H        -2.435466837154      1.771534767342     -0.381049562925
 C         0.188313934889      2.097102234440      1.933323811529
 H         1.095677317037      1.655983650058      2.354973510456
 H         0.171051540039      3.146594375884      2.253767816627
 H        -0.671922216551      1.615280239631      2.406775297564
 C         1.798800768981      1.981205817673     -1.068400567378
 H         1.693155180943      1.474442738789     -2.031887238116
 H         2.103326000061      3.011649104036     -1.292503482310
 H         2.631230306485      1.519142049759     -0.530609209171
 C         1.184354805744     -1.429177535796      0.350528206286
 H         1.137272611573     -2.199825648001      1.130203176830
 H         1.258600521187     -0.473570509405      0.887965755921
 C        -0.099010501729     -1.469047657887     -0.469755533968
 H        -0.069432192968     -0.688038084336     -1.243670844605
 H        -0.146754845121     -2.419026925563     -1.016528021170
 C        -1.360181257600     -1.311891859238      0.370434546307
 H        -1.376456222812     -2.089814426745      1.144090680356
 H        -1.333106442796     -0.356977926406      0.912664121304
 C        -2.641829621965     -1.386751425008     -0.448499577286
 H        -2.602245391430     -0.641340489513     -1.249607628888
 H        -2.695554333698     -2.365331651206     -0.938559964022
 C        -3.885627582923     -1.163977611226      0.401655773466
 H        -4.798938180545     -1.226013453361     -0.193336926004
 H        -3.952656021598     -1.910012104042      1.197694510510
 H        -3.860988888957     -0.178422523844      0.874130292880
 C         3.712644215217     -1.518080651943      0.342978378014
 H         3.721991722089     -2.257925941788      1.147522380207
 H         4.606762048293     -1.672237608456     -0.264306766309
 H         3.787571449651     -0.529245668867      0.803216771662
34
Me3Al-mesitylene
 C         1.752006497822     -1.767638844145     -0.110879297779
 C         2.303139971598     -0.770423743975      0.693015402419
 C         1.982105155925      0.556640522010      0.432093137034
 C         1.133923507314      0.903952702592     -0.618960329838
 C         0.568370414251     -0.117868651108     -1.384156620993
 C         0.876849064633     -1.462326004834     -1.143350860747
 H         1.996075541294     -2.806032710784      0.089230340117
 H         2.412211019347      1.341297020701      1.045822137476
 H        -0.070618584261      0.136598318062     -2.223520525690
 C         0.878876182001      2.346866958545     -0.956311710736
 H        -0.047504329444      2.462451293857     -1.519280330801
 H         0.808347537998      2.955374015092     -0.055118309577
 H         1.695709571179      2.737812912948     -1.567374487443
 Al       -1.582725988501     -0.060951260553      0.348035009066
 C        -2.697523000986     -0.344775496503     -1.256208201412
 H        -3.747282837344     -0.464546193961     -0.969598128456
 H        -2.654506434172      0.511274362415     -1.935458120567
 H        -2.420858211695     -1.236252490295     -1.824218828613
 C        -1.108523746573     -1.564900282568      1.526682720204
 H        -0.192464548975     -1.358132623501      2.085800770879
 H        -1.905398860116     -1.710910868052      2.263735085042
 H        -0.972632649688     -2.513130727904      1.002470816274
 C        -1.562427149076      1.737361966235      1.156781282618
 H        -1.680251066045      2.551041219324      0.438484409236
 H        -2.397169988211      1.814376189527      1.861996691052
 H        -0.649312781876      1.917249837668      1.730496796376
 C         0.233271622289     -2.551765686959     -1.953825384492
 H        -0.103774737010     -2.181182328752     -2.921569953676
 H         0.923206905574     -3.379742716601     -2.116823206588
 H        -0.640494463207     -2.945049487696     -1.426451728284
 C         3.192869329368     -1.136672932197      1.848976532805
 H         3.793250277392     -0.286995800152      2.172037828983
 H         2.590377008564     -1.465415271078      2.699339752131
 H         3.863385710630     -1.954712817360      1.584578983982
34
Me3Al-mesitylene in mesitylene
 C         1.816955890592     -1.067062293884     -0.057597215824
 C         2.224308259653      0.229104698615      0.258173781503
 C         1.506787607267      1.303777791886     -0.256036256973
 C         0.402461055272      1.107488910512     -1.084748514686
 C        -0.007782642711     -0.201666765116     -1.350584437836
 C         0.701133996028     -1.301482223596     -0.848776813716
 H         2.373521519424     -1.910055452730      0.339173291685
 H         1.822902673699      2.316166715139     -0.026902023889
 H        -0.841737720432     -0.371720260135     -2.023951188495
 C        -0.293432388771      2.275520813142     -1.726488466129
 H        -1.304206306448      2.010926465447     -2.037259099713
 H        -0.354277746034      3.121776095950     -1.042682956319
 H         0.258718918757      2.595667467904     -2.613096500873
 Al       -1.690488686488     -0.020870592290      0.777207768494
 C        -2.985567342905     -1.061289482695     -0.291368672579
 H        -3.876822638410     -1.275532936940      0.307358958359
 H        -3.320533710653     -0.502802483837     -1.170041878492
 H        -2.591301421731     -2.020776107527     -0.634483881587
 C        -0.605280033295     -0.892718876259      2.171455397097
 H         0.307811437612     -0.327537546755      2.375616605151
 H        -1.179456553497     -0.924844688005      3.103688240856
 H        -0.316583884966     -1.917322730171      1.927344983551
 C        -2.041472855048      1.906086647313      1.018520893966
 H        -2.512024139618      2.382726785812      0.156245549178
 H        -2.724748498735      2.030172021671      1.865896333751
 H        -1.130770620661      2.460807276344      1.259912317912
 C         0.235278754550     -2.703251327636     -1.124256082632
 H        -0.384662245248     -2.747266085088     -2.019303872861
 H         1.081151980104     -3.379348752371     -1.248496877500
 H        -0.363781675111     -3.071313890872     -0.286399560335
 C         3.394735489720      0.452374138959      1.175698677427
 H         3.808267794193      1.452826456743      1.053858943027
 H         3.082254282506      0.342523198203      2.217176658530
 H         4.183646451386     -0.276712987730      0.990085899953
34
Me3Al-mesitylene (M06/def2-TZVP)
 C         1.818151203196     -1.066373048956     -0.056586458429
 C         2.207704884917      0.234152197353      0.260058357280
 C         1.484511766373      1.297032874796     -0.264477207126
 C         0.390069408696      1.086449429856     -1.102409749936
 C         0.003388722539     -0.226195686981     -1.373605743574
 C         0.713999512285     -1.315796661690     -0.856119124055
 H         2.376676514692     -1.901475533052      0.353293027963
 H         1.782693836079      2.313388468396     -0.030625019460
 H        -0.830514591693     -0.408035892812     -2.043157894358
 C        -0.318987483709      2.243779658224     -1.746731171906
 H        -1.336284750733      1.974989745297     -2.030990917208
 H        -0.365535172885      3.100742193119     -1.075791414617
 H         0.212462678464      2.550506625617     -2.650413235456
 Al       -1.684017133546     -0.001853012385      0.791359434528
 C        -2.976388865126     -1.007764820294     -0.298195083034
 H        -3.874532892921     -1.223215206220      0.289569836329
 H        -3.304460766316     -0.435692920457     -1.170495029139
 H        -2.593817207531     -1.967452610740     -0.653627104871
 C        -0.612731466601     -0.906735009381      2.163006209910
 H         0.300883585329     -0.351607435092      2.389338242214
 H        -1.192193371704     -0.954853914237      3.091353000817
 H        -0.327771239642     -1.928991219957      1.906442549928
 C        -1.999702787755      1.920076907315      1.051376180680
 H        -2.487226822964      2.413549291074      0.208593349469
 H        -2.658992267789      2.048459378180      1.916863013953
 H        -1.077821353709      2.462165567837      1.277824674733
 C         0.258709517041     -2.721124414278     -1.124239758871
 H        -0.323599358171     -2.782899410176     -2.042925702391
 H         1.106590669399     -3.401352007584     -1.200030870915
 H        -0.376090872803     -3.071686889479     -0.305724341944
 C         3.367842428194      0.469224487321      1.185682921255
 H         3.715994298318      1.499635086506      1.132864006845
 H         3.074932740103      0.264843331196      2.218127039457
 H         4.201061639973     -0.191519548316      0.945333981931
34
Me3Al-mesitylene (MN15/def2-TZVP)
 C         1.838626612286     -1.070907867133     -0.066365827628
 C         2.175798260046      0.242948418676      0.261518696845
 C         1.421534467396      1.281752909860     -0.270445600366
 C         0.347907593048      1.034026462432     -1.128060350904
 C         0.013991410654     -0.292029180835     -1.407981817183
 C         0.752111361983     -1.357661592903     -0.879402625661
 H         2.418047294713     -1.887646785955      0.353979762990
 H         1.675146886748      2.308372188930     -0.023752463891
 H        -0.810569114805     -0.501180728490     -2.082883017440
 C        -0.403272402075      2.160042299123     -1.778660153345
 H        -1.441810589466      1.880588126821     -1.967448824480
 H        -0.397029625479      3.052360571278     -1.152813926740
 H         0.053127676219      2.415303358487     -2.737763176508
 Al       -1.637257173115      0.048034317621      0.796642337935
 C        -2.961304042119     -0.865543119552     -0.330050503827
 H        -3.892557194028     -1.030196879816      0.222938521345
 H        -3.223057368445     -0.267455702024     -1.209763118605
 H        -2.623712837800     -1.844291126552     -0.685128245389
 C        -0.613230082658     -0.948668951334      2.136576084179
 H         0.309595578907     -0.432865353589      2.418509857044
 H        -1.219760788029     -1.026890883205      3.047119597152
 H        -0.348993499275     -1.966817842805      1.838616788495
 C        -1.899794507459      1.960855338526      1.147742273546
 H        -2.436686253118      2.492277604073      0.358037454163
 H        -2.493447507948      2.070424503698      2.063063872191
 H        -0.954112610035      2.483025006534      1.325448353399
 C         0.328691729909     -2.772850332101     -1.139335512260
 H        -0.153844683342     -2.872995962844     -2.111945241555
 H         1.176766800067     -3.456051799672     -1.095079094788
 H        -0.393777277375     -3.090439248511     -0.380964940808
 C         3.301486005352      0.517402233633      1.216306959032
 H         3.634621496657      1.552840234457      1.151024873538
 H         2.978732899060      0.333866315818      2.244462399574
 H         4.153036483523     -0.135256532645      1.020796609947
34
Me3Al-mesitylene (MN15/def2-TZVPD)
 C         1.841939838055     -1.071425152879     -0.065502134110
 C         2.176395550416      0.243709422732      0.261534434624
 C         1.418969747021      1.280562377810     -0.269705403322
 C         0.344340955572      1.029796442103     -1.125783173212
 C         0.013456231511     -0.297136555306     -1.405139074338
 C         0.754944255241     -1.360893554752     -0.876918660503
 H         2.424121841673     -1.886747237986      0.353960802372
 H         1.669821253179      2.308029363824     -0.023192010419
 H        -0.812292058572     -0.508440288879     -2.078004539808
 C        -0.411444507433      2.153823197195     -1.774808954604
 H        -1.450767291862      1.872249145974     -1.956928497861
 H        -0.403048625526      3.047150101925     -1.150328155245
 H         0.039091221671      2.407893150916     -2.736997207844
 Al       -1.636603716119      0.051652003570      0.793829324889
 C        -2.962477735289     -0.855300359131     -0.336442132779
 H        -3.896182111199     -1.016957328871      0.213442271600
 H        -3.218638443158     -0.254203735632     -1.215909793484
 H        -2.627616857114     -1.834555441869     -0.692897994545
 C        -0.615330520129     -0.951200323081      2.131289221161
 H         0.310985367943     -0.440211918228      2.410921052645
 H        -1.219652390247     -1.027554561741      3.043523015901
 H        -0.356304542332     -1.970187082870      1.831242247453
 C        -1.895441987808      1.963920538504      1.151679955994
 H        -2.438838760616      2.497903424695      0.368123523083
 H        -2.480039508825      2.071831470885      2.073115718474
 H        -0.947442182141      2.484821867240      1.321133656081
 C         0.333893355333     -2.776925277709     -1.136483029001
 H        -0.126884295511     -2.882782976999     -2.119080246528
 H         1.178946148710     -3.461904189113     -1.068275904616
 H        -0.406836063273     -3.086981309240     -0.392581572825
 C         3.302809631921      0.520837857033      1.214859695581
 H         3.636207181165      1.556063448933      1.146716449794
 H         2.980816007418      0.340175234292      2.243774645210
 H         4.154108010324     -0.132641753346      1.020772470183
34
Me3Al-mesitylene (MP2/def2-TZVPD)
 C         1.823665454425     -1.073431860761     -0.054276479212
 C         2.158474467118      0.242781741147      0.278545119341
 C         1.396653238190      1.282518930403     -0.253950134521
 C         0.319214844770      1.034163212792     -1.112858290061
 C        -0.009845008460     -0.298995500147     -1.398013652373
 C         0.736465999789     -1.365855600379     -0.874989472957
 H         2.412467128322     -1.890540837208      0.356414379136
 H         1.652628258178      2.311365306946     -0.011425035313
 H        -0.826148938738     -0.508199226723     -2.084691068130
 C        -0.399946018369      2.162793696947     -1.795832262907
 H        -1.430691529760      1.892119289229     -2.033916609527
 H        -0.415744306176      3.057621109759     -1.172220943791
 H         0.104274893079      2.412597555456     -2.734180190158
 Al       -1.615442275616      0.057698592352      0.782696105846
 C        -2.975444160185     -0.868036257749     -0.316742718369
 H        -3.890119834771     -1.013114756016      0.271974335784
 H        -3.265389003024     -0.289221728530     -1.200040406535
 H        -2.659153082657     -1.858679949996     -0.657249674910
 C        -0.580122643497     -0.952560526590      2.125162473515
 H         0.354979367395     -0.451232532781      2.392507063047
 H        -1.177761500200     -1.014294053538      3.044640301201
 H        -0.337782708133     -1.977555923293      1.831590714283
 C        -1.888495261679      1.978985516660      1.156732500538
 H        -2.379258562834      2.532280739932      0.351934664455
 H        -2.537281244760      2.066858757138      2.038307963595
 H        -0.955455402438      2.494813920653      1.404983835544
 C         0.340489331301     -2.784438628874     -1.162017271158
 H        -0.103830105590     -2.880688700332     -2.154596686918
 H         1.200581566383     -3.453755431596     -1.101348747569
 H        -0.401411140703     -3.127660056739     -0.433730627446
 C         3.288326773143      0.521915789131      1.227820753744
 H         3.654969718137      1.544000037975      1.119505922582
 H         2.958868191359      0.392964103936      2.263284672005
 H         4.122268496002     -0.162846729203      1.060919467238
28
Me3Al-toluene
 C        -1.006070466758      0.692466239775      0.551556524515
 C        -1.145557879349     -0.569203430265     -0.012645390181
 C        -0.044649201302     -1.225388994603     -0.545027064169
 C         1.217537931739     -0.634270481613     -0.535102314989
 C         1.350443536351      0.629363332479      0.046549639316
 C         0.244658830932      1.293159868867      0.577417474676
 H        -1.863694562685      1.202016438233      0.970857029564
 H        -2.115658317118     -1.049920667117     -0.027587308484
 H        -0.163930721847     -2.210587142897     -0.981448354351
 H         2.320024164930      1.117335691601      0.041236555278
 H         0.370719828194      2.274129418408      1.017611933724
 C         2.393740513627     -1.326547504266     -1.165349390555
 H         3.334037268743     -0.889712489437     -0.832714666464
 H         2.403820845026     -2.387888653743     -0.914783376136
 H         2.343515143668     -1.241943993309     -2.253257448415
 Al        1.913630700370     -0.189433754524      2.644926979257
 C         2.042783145050      1.655587132930      3.329744507519
 H         2.605048299587      1.676368682865      4.268534774443
 H         2.573149259266      2.316644254838      2.637963976033
 H         1.064112061861      2.097026315638      3.532109654307
 C         0.361457770051     -1.311863958509      3.081465175190
 H         0.162865754460     -2.060317392331      2.311029494642
 H         0.554458317587     -1.857085798377      4.011427660121
 H        -0.551457751653     -0.731675320302      3.228785132926
 C         3.586242383491     -1.052096016533      2.056715663872
 H         4.225268749517     -0.387376899721      1.469148172050
 H         4.170078957763     -1.344101639744      2.936138208702
 H         3.416047918501     -1.960663878343      1.474899727611
28
Me3Al-toluene in toluene
 C         1.435717169798      1.922594559434      0.433618164743
 C         2.198478171676      1.266212806847     -0.526532595661
 C         2.181044346093     -0.118038871631     -0.610259809642
 C         1.408922901968     -0.881163604984      0.266253396631
 C         0.635627571049     -0.212735919949      1.218972522313
 C         0.658188517350      1.180422844535      1.309975659451
 H         1.448480694435      3.002875177372      0.497309647809
 H         2.802625731907      1.838170973208     -1.219751942973
 H         2.778509811898     -0.619878664072     -1.362969781877
 H         0.056672112201     -0.789828633001      1.933357473423
 H         0.057963968636      1.676425213795      2.062042927332
 C         1.434984168501     -2.382673319021      0.197523817632
 H         0.665583592413     -2.820334823645      0.831420436541
 H         1.275462087681     -2.728513653654     -0.825402084701
 H         2.405961566362     -2.759673170962      0.525839592203
 Al       -1.627951030552     -0.026961873880     -0.318723400243
 C        -2.602359031246      1.107624685017      0.968269248280
 H        -3.676242312500      1.088342448095      0.757178206340
 H        -2.478817891295      0.758860748557      1.997537565925
 H        -2.280946203783      2.151130017507      0.926664948406
 C        -0.940608572482      0.747126276581     -1.990369130469
 H        -0.184120244799      0.115948891434     -2.462046880664
 H        -1.766259764661      0.852318600517     -2.702714039859
 H        -0.508278842189      1.739413144513     -1.846157376104
 C        -1.942395203316     -1.971522084131     -0.216553968305
 H        -1.867976232498     -2.359498700214      0.802920368489
 H        -2.960331829274     -2.186093324550     -0.559052685465
 H        -1.263616253372     -2.547844743717     -0.848440279558
28
Me3Al-toluene (M06/def2-TZVP)
 C         1.444844457514      1.884624658114      0.319658647162
 C         2.208123387253      1.180717857661     -0.601284449481
 C         2.194548446116     -0.206257056929     -0.609259522826
 C         1.422038868867     -0.922209104766      0.301753100717
 C         0.649084404112     -0.204856094002      1.217769528203
 C         0.664078235536      1.188846149669      1.230988983220
 H         1.451371344646      2.966374806660      0.322481932399
 H         2.810948956329      1.715306133978     -1.324134903757
 H         2.791873286219     -0.746090863715     -1.334789644969
 H         0.055980041464     -0.743728985157      1.949444645996
 H         0.058511856680      1.722765508554      1.951662252749
 C         1.454170986666     -2.423833484959      0.321804887125
 H         0.604867535489     -2.830508254696      0.867840650050
 H         1.436730608899     -2.829739818912     -0.689910267629
 H         2.369251952644     -2.775198787689      0.803490795829
 Al       -1.647956951209      0.026384613566     -0.322710716091
 C        -2.621348398218      1.053340653065      1.040849421225
 H        -3.700076763211      0.988320686659      0.867740362676
 H        -2.447601699954      0.668654887149      2.049979314810
 H        -2.359259984572      2.113784157643      1.036815998970
 C        -1.008994220610      0.897743938499     -1.955246856586
 H        -0.134635192740      0.399499251778     -2.379467120805
 H        -1.795897954969      0.857048150850     -2.716053955670
 H        -0.757476002429      1.949410815137     -1.806643449590
 C        -1.892414082188     -1.922950231343     -0.319313819237
 H        -1.865730378703     -2.357274282166      0.683522506150
 H        -2.879836546872     -2.158447962645     -0.730719680396
 H        -1.160877192759     -2.449022342002     -0.936358640247
28
Me3Al-toluene (MN15/def2-TZVP)
 C         1.458382617920      1.892278316328      0.315982388590
 C         2.235606258344      1.180569191458     -0.590217046145
 C         2.215144356218     -0.207330288676     -0.594855285710
 C         1.421691563722     -0.918097569772      0.304466010753
 C         0.634001958746     -0.193459893906      1.203697284601
 C         0.656247698161      1.202358921550      1.214568863617
 H         1.471529096755      2.974312166004      0.316766539395
 H         2.855481485725      1.710234957709     -1.302730096681
 H         2.824211861304     -0.753753397233     -1.306546482277
 H         0.024155648974     -0.729374228842      1.925856875212
 H         0.040287870405      1.740460549746      1.924068938087
 C         1.446500474657     -2.418736451151      0.328910851132
 H         0.630739821090     -2.817541534704      0.930621219469
 H         1.359797587443     -2.829996384235     -0.677756819940
 H         2.387817572756     -2.777284715161      0.751048353943
 Al       -1.640245292422      0.023334933390     -0.323066299176
 C        -2.618351592736      1.033847514442      1.045347381821
 H        -3.699391343244      0.946842970461      0.891943614997
 H        -2.419409923044      0.654000391860      2.053485765849
 H        -2.377978687893      2.100702532720      1.039380482501
 C        -1.014912195128      0.899367586164     -1.954858844737
 H        -0.133131282339      0.412378461265     -2.380424400317
 H        -1.801034401822      0.845556905228     -2.717214262418
 H        -0.776758114167      1.956200670859     -1.811719438602
 C        -1.899068029557     -1.921020919983     -0.331020731037
 H        -1.835434437381     -2.364659263840      0.667723189740
 H        -2.904909426051     -2.147182452996     -0.703843105141
 H        -1.196652146436     -2.451303968686     -0.979704947527
28
Me3Al-toluene (MN15/def2-TZVPD)
 C         1.462979143354      1.888094674012      0.295273803436
 C         2.242724379455      1.166747048499     -0.601116305133
 C         2.219116782556     -0.221426828801     -0.593764493581
 C         1.420486804569     -0.922371282502      0.308664825082
 C         0.630549227336     -0.188004552809      1.198229690365
 C         0.654762383964      1.207871031757      1.196224781355
 H         1.478180783321      2.970123009129      0.286148879710
 H         2.867144977762      1.688857058685     -1.315344155995
 H         2.829778635657     -0.775758858287     -1.298045512765
 H         0.015246609398     -0.717086350325      1.921017901686
 H         0.035863764030      1.753301328472      1.897675225485
 C         1.442455297431     -2.422787907466      0.347526896837
 H         0.616789780544     -2.814565699420      0.940397842579
 H         1.370240301358     -2.843001979782     -0.656598991938
 H         2.376690908436     -2.779066952183      0.787056662264
 Al       -1.642441768922      0.028634869808     -0.321353177255
 C        -2.620604606478      1.021453226468      1.060229064179
 H        -3.702111419296      0.919808798856      0.919325907462
 H        -2.404332006590      0.641986142899      2.065053318042
 H        -2.394842006730      2.091540098046      1.055013268847
 C        -1.025497541678      0.923005613325     -1.946421369913
 H        -0.124174265063      0.461660449996     -2.359842782033
 H        -1.798964620702      0.847275843970     -2.719711717731
 H        -0.818271997128      1.985908059684     -1.799381737132
 C        -1.889366242549     -1.916988344617     -0.347986976902
 H        -1.826772455267     -2.369255170728      0.647032934376
 H        -2.891808357712     -2.146808144693     -0.727903387635
 H        -1.179503491055     -2.436440181995     -0.997490393691
28
Me3Al-toluene (MP2/def2-TZVPD)
 C         1.421900684619      1.875870288616      0.305573713090
 C         2.201952560907      1.177347018546     -0.613367938398
 C         2.200244589174     -0.215788266227     -0.619511898092
 C         1.426520706573     -0.942312830214      0.289935656444
 C         0.636380332873     -0.229176877517      1.203066772557
 C         0.636817525055      1.171434198404      1.216473702400
 H         1.419939594551      2.960118257791      0.309996115760
 H         2.807446230760      1.718315230597     -1.332705403237
 H         2.811123515922     -0.751153019116     -1.340959027240
 H         0.052760701361     -0.774451278415      1.941018922806
 H         0.029298042955      1.701591765182      1.941194128619
 C         1.484351547719     -2.442049959371      0.319838073809
 H         0.641849335447     -2.860657423138      0.870510831354
 H         1.471564977599     -2.856883245425     -0.690192759621
 H         2.406733189073     -2.776226159755      0.803474983004
 Al       -1.617541102342      0.046757833715     -0.292856942918
 C        -2.630508279687      1.078046215701      1.055259295617
 H        -3.705324582226      1.007822631625      0.847179145762
 H        -2.490335583990      0.694732689784      2.071674174646
 H        -2.377142966570      2.142263497165      1.061544679532
 C        -0.990694659519      0.912482570941     -1.947365161084
 H        -0.091593342698      0.441988827018     -2.355790617875
 H        -1.770147433442      0.819255801899     -2.714628693131
 H        -0.783932067143      1.979196514381     -1.826919264706
 C        -1.896246907004     -1.909596371092     -0.304918692462
 H        -1.878850863744     -2.361173190164      0.691983470674
 H        -2.892175521111     -2.117074013255     -0.717712436322
 H        -1.180071225112     -2.447975707679     -0.931884830987
38
Me6Al2-benzene
 C        -2.655956750258     -2.160701227867      0.302389423697
 C        -2.924028383853     -1.773372023107     -1.005500045675
 C        -3.047266015118     -0.425326829839     -1.320656623241
 C        -2.902129886394      0.536453460492     -0.327941431728
 C        -2.634354088332      0.148896460490      0.980306032158
 C        -2.512008770102     -1.199504111564      1.296195937982
 H        -2.559178102829     -3.210898949926      0.547229059722
 H        -3.254258680703     -0.124327871494     -2.339862795231
 H        -2.520028857311      0.897808359811      1.754386218358
 Al        0.835659732121      0.840799277062      0.746215724249
 C         0.573821286579     -0.070078042781      2.473597585599
 H         1.460409742160     -0.006967217636      3.110078296610
 H        -0.261263831752      0.353831071442      3.037624890368
 H         0.357862349871     -1.132037142452      2.328317562435
 C         0.607190458283     -0.556174748854     -0.847501029683
 H        -0.370663645829     -0.669056210011     -0.358467395327
 H         0.415731228306     -0.052949618616     -1.796672808794
 H         0.846411847955     -1.604099768679     -1.069065299587
 C        -0.058132839098      2.498981463719      0.180301001252
 H        -0.966180851746      2.692881698994      0.755641184346
 H         0.594547871943      3.367008904257      0.305080072977
 H        -0.344581835671      2.459048652002     -0.874025419249
 Al        2.715602092831     -0.421058220564     -0.529907862342
 C         3.452261871718      0.010012428806     -2.294749056796
 H         2.983048305642      0.899684386422     -2.722718086097
 H         4.527784648955      0.199798681881     -2.247844505182
 H         3.304790524358     -0.808713084217     -3.003927451385
 C         3.305630699382     -1.937743656328      0.568523261173
 H         2.786247706870     -1.966012472516      1.530330042918
 H         3.122735900460     -2.895458944728      0.073619423969
 H         4.377233982973     -1.891030541404      0.781202334518
 C         2.927673040793      1.378271026643      0.594887189552
 H         3.930696803743      0.974057541636      0.785019755881
 H         3.039055806376      2.198529498113     -0.115977989527
 H         2.688315257730      1.827765784865      1.566382339837
 H        -2.990323584992      1.587545220293     -0.572287802404
 H        -2.298188250703     -1.497717776436      2.314746680460
 H        -3.034691694358     -2.522233347909     -1.779595885815
38
Me6Al2-benzene in benzene
 C        -3.099226889908     -1.359968639942      0.968019411071
 C        -3.245796945503     -1.735680937673     -0.362789161859
 C        -3.193930629886     -0.775583687412     -1.366922951958
 C        -2.994961731101      0.561121012774     -1.040802978594
 C        -2.848553242140      0.936958970744      0.290255911433
 C        -2.901615362505     -0.023086407039      1.295087393551
 H        -3.138871644817     -2.108248187803      1.749615212006
 H        -3.306239710227     -1.069072442775     -2.403081339370
 H        -2.693178660418      1.978252473611      0.545246205581
 Al        0.690842551150      1.148017289554      0.102145573350
 C         0.228507089577      1.353736537928      2.006765296132
 H         1.081196422048      1.695806258997      2.599422244325
 H        -0.581854579927      2.073054570656      2.152563703674
 H        -0.103363670407      0.403444504537      2.433809643642
 C         0.384823403296     -0.875123788472     -0.498394390844
 H        -0.624159645959     -0.631381261539     -0.136683326646
 H         0.306487600877     -0.958745703396     -1.583747583145
 H         0.506525729952     -1.888858789066     -0.095462349701
 C         0.030117095937      2.281577976725     -1.363011877526
 H        -0.879069794897      2.819435459276     -1.084773951231
 H         0.774760257231      3.027573669129     -1.653249684813
 H        -0.201650896903      1.688949611908     -2.252051939113
 Al        2.470375653513     -0.735976058569     -0.068154470612
 C         3.355423338933     -1.410862788379     -1.683039823873
 H         3.024068199352     -0.876278479155     -2.577152359579
 H         4.441521989393     -1.302973291156     -1.620264038171
 H         3.146739178871     -2.472497758722     -1.840043358557
 C         2.812849830799     -1.436702191809      1.735143899794
 H         2.239507767434     -0.895091665316      2.492604234090
 H         2.543523084062     -2.493441259159      1.816579470849
 H         3.869263525864     -1.353691704078      2.005402549305
 C         2.836106636299      1.361806880226     -0.085391767386
 H         3.773597279787      1.061972212678      0.401470980007
 H         3.080598683496      1.644678163733     -1.110619454957
 H         2.600631984145      2.287845365257      0.453626879439
 H        -2.947738016247      1.309592372907     -1.821876305128
 H        -2.783442605854      0.271795451455      2.330192942569
 H        -3.397998275320     -2.777077740633     -0.617278437754
38
Me6Al2-benzene (M06/def2-TZVP)
 C        -3.107725944858     -1.355146639490      0.971691250880
 C        -3.243965427500     -1.738167506501     -0.356754630890
 C        -3.181495299690     -0.785044692088     -1.365063682007
 C        -2.982036546670      0.551807343018     -1.045621312097
 C        -2.847115340456      0.934987391146      0.283161323094
 C        -2.909813485592     -0.018043353827      1.292174537709
 H        -3.154442172342     -2.098430039238      1.757098390824
 H        -3.284897232877     -1.084439116386     -2.400060164278
 H        -2.688917379987      1.976570864141      0.533029596816
 Al        0.692873970578      1.143120481060      0.104278850517
 C         0.227490958064      1.357578312106      1.999976248026
 H         1.075752360605      1.706326220330      2.594931810684
 H        -0.584246261976      2.075423786960      2.144116862943
 H        -0.100546364958      0.410405819434      2.436567674864
 C         0.385349747589     -0.869542262017     -0.493717434512
 H        -0.619316381030     -0.643928023965     -0.109626625262
 H         0.292967051560     -0.938771364019     -1.578694719075
 H         0.528294577200     -1.888074707474     -0.110262313190
 C         0.036223171358      2.282636231197     -1.349285166253
 H        -0.886979160309      2.801428624036     -1.082433192569
 H         0.769939268406      3.049314941821     -1.612244926825
 H        -0.165848015252      1.707015623607     -2.256388368479
 Al        2.465635819071     -0.737101836327     -0.070700228797
 C         3.343270573985     -1.407250415089     -1.682013954690
 H         3.010712752294     -0.875733812291     -2.577239099961
 H         4.429437817712     -1.298946397844     -1.624344497239
 H         3.138483901552     -2.469343157960     -1.839744821797
 C         2.811399228216     -1.435537665734      1.723898404944
 H         2.239719100143     -0.899847649222      2.486484218263
 H         2.549126254424     -2.493758691161      1.806894449109
 H         3.867692721239     -1.350732000146      1.993596685144
 C         2.829529147536      1.354861799676     -0.086368379067
 H         3.769211914690      1.045268921725      0.389699947035
 H         3.066529455460      1.640587615709     -1.112298374245
 H         2.601733994729      2.278510761056      0.459110363442
 H        -2.924641685868      1.295140708461     -1.830338855819
 H        -2.797395732383      0.282490627878      2.325856346844
 H        -3.396176354663     -2.780360742580     -0.606206214086
38
Me6Al2-benzene (MN15/def2-TZVP)
 C        -3.135298409989     -1.366921567261      0.964022215945
 C        -3.272516128227     -1.744813063585     -0.367306082450
 C        -3.204610011901     -0.787576295053     -1.373398197978
 C        -2.998302388629      0.548405022092     -1.048720820914
 C        -2.861464508812      0.926443837470      0.282866460326
 C        -2.930190394190     -0.030706161739      1.289631214258
 H        -3.186937380451     -2.113026213229      1.747053082842
 H        -3.310171752631     -1.082837056147     -2.409827385510
 H        -2.696531622616      1.966939683143      0.536775481843
 Al        0.705287781377      1.144855183714      0.109043366354
 C         0.257176713529      1.348474619217      2.005930052834
 H         1.112750803860      1.688834057772      2.597457808081
 H        -0.552503868891      2.067332278055      2.165734569480
 H        -0.069864767332      0.397260915821      2.438212136532
 C         0.402254486541     -0.861662874473     -0.495756019709
 H        -0.596720281090     -0.658044979384     -0.081737444493
 H         0.287780699063     -0.903459623909     -1.581612392976
 H         0.565102193371     -1.891481113050     -0.147403435244
 C         0.048487916286      2.282601027078     -1.340759285702
 H        -0.858861875621      2.827345867376     -1.066186627317
 H         0.796098022460      3.028363615870     -1.628329422681
 H        -0.184159486565      1.699288689123     -2.237196752425
 Al        2.475253056101     -0.734593577514     -0.065768638510
 C         3.347112558217     -1.407613977985     -1.673662867933
 H         3.010056646634     -0.871706551182     -2.566134453955
 H         4.434769876458     -1.301797001574     -1.623790355645
 H         3.139218619291     -2.469336902291     -1.835897283149
 C         2.805239288808     -1.408996068847      1.735930664480
 H         2.227529256299     -0.859202221589      2.485678217522
 H         2.538523105100     -2.465701321581      1.835173846775
 H         3.859693085543     -1.322696791128      2.016105948267
 C         2.833778294912      1.351048535254     -0.101321125058
 H         3.782575832044      1.041359529101      0.359747048749
 H         3.056396246249      1.637148747357     -1.131850245707
 H         2.613050906506      2.276436944509      0.447019911126
 H        -2.937523669612      1.295082194585     -1.830921141204
 H        -2.815989217908      0.265916701446      2.324937904285
 H        -3.430674624185     -2.785688087462     -0.620579951139
38
Me6Al2-benzene (MN15/def2-TZVPD)
 C        -3.135499995727     -1.367758221338      0.963958351277
 C        -3.272373793614     -1.745934273763     -0.367480634436
 C        -3.201160569525     -0.789307717934     -1.374130370490
 C        -2.991430715467      0.546377590097     -1.049821871307
 C        -2.854841031369      0.924760108731      0.281836055187
 C        -2.927158063282     -0.031789618948      1.289119312418
 H        -3.190079159120     -2.113448340547      1.747282637691
 H        -3.306629642118     -1.084800001159     -2.410575442502
 H        -2.685903912929      1.964837204490      0.535389316921
 Al        0.704529501611      1.146090753660      0.109240241927
 C         0.256318886185      1.349671003537      2.006062088171
 H         1.110980957790      1.691257397730      2.598313985691
 H        -0.555810006656      2.065764596526      2.166571930128
 H        -0.068450671595      0.396893340461      2.436787125490
 C         0.400593560636     -0.860587186804     -0.494390682588
 H        -0.596675236356     -0.659313410178     -0.074940038136
 H         0.281111500342     -0.901066162863     -1.579811426532
 H         0.566494082478     -1.890953263077     -0.148664941869
 C         0.047312691432      2.284397391682     -1.339792495469
 H        -0.861322274631      2.827455474310     -1.065704398330
 H         0.794226266074      3.031536827943     -1.625998233354
 H        -0.183905912770      1.701501758536     -2.236921657530
 Al        2.473562690787     -0.734415022486     -0.066427539706
 C         3.344230217902     -1.407927313755     -1.674656455576
 H         3.006461870430     -0.872108810227     -2.566988790967
 H         4.431995579862     -1.302176670008     -1.625940398821
 H         3.136014271062     -2.469656074919     -1.836788853242
 C         2.803461161136     -1.407836855500      1.735577818033
 H         2.227230017644     -0.855277331400      2.484524793567
 H         2.534208388140     -2.463746454194      1.836864639269
 H         3.858204859342     -1.323196287981      2.015400448999
 C         2.832935560907      1.350787074230     -0.101669160139
 H         3.781732456236      1.040033189144      0.358918650121
 H         3.055731810920      1.638313585357     -1.131779786872
 H         2.612891903963      2.275649298399      0.448048436228
 H        -2.927021862516      1.292608028073     -1.832258820860
 H        -2.812529948450      0.265143483299      2.324376665333
 H        -3.433620438754     -2.786503089121     -0.620370497727
38
Me6Al2-benzene (MP2/def2-TZVPD)
 C        -2.963054726366     -1.396656802547      1.043886050528
 C        -3.138997273133     -1.848849090676     -0.263790235124
 C        -3.234918295908     -0.933403113869     -1.311420861458
 C        -3.154505310226      0.434419590967     -1.051824368146
 C        -2.976999012245      0.886809411861      0.255870859123
 C        -2.881930591462     -0.028831699411      1.304352075476
 H        -2.888027006401     -2.108532612041      1.859054597735
 H        -3.370905477487     -1.285105862022     -2.328531249823
 H        -2.913577615529      1.951073294949      0.457820354980
 Al        0.775327612266      1.242670022286      0.102602436250
 C         0.245593493417      1.489438535730      1.986026374238
 H         1.020382149596      2.000663830419      2.567689711938
 H        -0.665557064354      2.089919014511      2.074801623572
 H         0.050494955553      0.535013847802      2.485366175444
 C         0.335888738248     -0.734905823305     -0.545015122504
 H        -0.656099953235     -0.438886835129     -0.167383031660
 H         0.251535534402     -0.773752754195     -1.634330990250
 H         0.386674802494     -1.771683490952     -0.181228993302
 C         0.204524839495      2.413636919908     -1.367004738312
 H        -0.884518165131      2.424287187239     -1.473530482560
 H         0.519874054216      3.449874160565     -1.203869902208
 H         0.621051126415      2.097084986988     -2.328725377204
 Al        2.418236856193     -0.763217337588     -0.090961089619
 C         3.281658665383     -1.428915342463     -1.723144175509
 H         2.999900038312     -0.843265800063     -2.603806236303
 H         4.373467171722     -1.395828557141     -1.647853440942
 H         3.011213932409     -2.470129819312     -1.927230975728
 C         2.691639918693     -1.552122811400      1.689411760715
 H         2.152025719298     -1.005365627857      2.469268042020
 H         2.351278967075     -2.592425964371      1.731745576943
 H         3.749271921719     -1.557433926362      1.974515184968
 C         2.923850204186      1.312226713637     -0.021625018667
 H         3.826182149864      0.920409236478      0.470783027845
 H         3.213520425977      1.618039249787     -1.030142962553
 H         2.749497736175      2.232079211679      0.554349742747
 H        -3.227976881412      1.146481164284     -1.867008572460
 H        -2.739874368706      0.323312349039      2.320149859267
 H        -3.200334271514     -2.912849457424     -0.466105629459
49
Me6Al2-heptane
 Al       -1.014903923764     -0.177521135920     -0.840643251886
 C        -1.889348116686      1.460541354634     -1.463561930725
 H        -1.402773918407      2.353962172374     -1.063631804694
 H        -1.870932126879      1.540310935220     -2.553482302031
 H        -2.938623324313      1.498436638293     -1.159609773882
 C        -1.009989991564      0.003823634568      1.290504589993
 H        -0.674431237574     -0.508016986632      2.201023067646
 H        -1.134722692709      1.058078779856      1.542579488040
 H        -2.014969693168     -0.420305020350      1.165484617633
 C        -1.552514871718     -2.001452113758     -1.321410467924
 H        -2.587536648372     -2.208361968380     -1.036271314565
 H        -1.478354065192     -2.180411559358     -2.397358336240
 H        -0.925561620962     -2.747731715874     -0.825497291188
 C         5.618803966101     -2.223659240151      0.578255587931
 H         5.386491323072     -2.079508007307      1.638118739208
 H         6.705878482880     -2.138998754084      0.486651691143
 Al        1.040416408693     -0.322868816684      0.742675345890
 C         1.970018320843      1.177282827730      1.601440460981
 H         1.819991526161      2.120930212550      1.069245512395
 H         1.607132614949      1.321026053829      2.623234607949
 H         3.046968614255      1.005984551420      1.667151340907
 C         1.046798431156      0.098195768229     -1.357633942850
 H         0.673770095792     -0.293854873764     -2.313277782857
 H         1.229634137600      1.164825896679     -1.500155517056
 H         2.028244971562     -0.390463463457     -1.303116859197
 C         1.505128602805     -2.214499845612      1.035114503658
 H         2.424776251774     -2.313118891479      1.619354372662
 H         0.721432666113     -2.753333674824      1.574135866478
 H         1.664206126915     -2.745539783779      0.092416455220
 C         4.960300483510     -1.111023319837     -0.230388077647
 H         5.160130235072     -1.267107658772     -1.296563145748
 H         3.872859801926     -1.186475579306     -0.106857168520
 C         5.411973674838      0.287374987472      0.174440092399
 H         5.201098480227      0.438070368482      1.239093113148
 H         6.498966082753      0.367554952205      0.066232999281
 C         4.736484602692      1.387248310924     -0.636752381461
 H         5.028498577164      1.297439941224     -1.688964273181
 H         3.651346062895      1.241832856309     -0.606660475479
 C         5.050584394881      2.791950829737     -0.135504233164
 H         4.751936735781      2.867511804254      0.914926310524
 H         6.132083242010      2.955732760721     -0.164103661619
 C         4.339562851442      3.868503741342     -0.947512015460
 H         4.564254591171      4.869104319125     -0.576491719171
 H         4.636077961967      3.824673753309     -1.997648032526
 H         3.256474291885      3.730412423696     -0.903056883105
 C         5.168281642427     -3.611682267914      0.136653294131
 H         5.417270009555     -3.784089266072     -0.912639078166
 H         5.644334497082     -4.395529523612      0.726949229060
 H         4.087012471360     -3.719656407259      0.244592434066
47
Me6Al2-mesitylene
 C        -2.658275027089     -2.056958055041      0.651249928666
 C        -2.780860195731     -1.963305458601     -0.734218102773
 C        -2.940280860867     -0.705858160453     -1.306216019719
 C        -2.960818592833      0.448973247830     -0.526776800773
 C        -2.837434022778      0.322917838355      0.853913417406
 C        -2.698378650314     -0.925238383857      1.460011433773
 H        -2.542810187948     -3.033845977117      1.110093937300
 H        -3.039606673147     -0.620342036224     -2.383934238933
 H        -2.867704941226      1.212289365015      1.475510631776
 C        -3.078664073681      1.801501465778     -1.175806010899
 H        -3.373585267592      2.563204566335     -0.454303749791
 H        -2.119348283338      2.105464303251     -1.602788025351
 H        -3.812457234095      1.787226954438     -1.982452036824
 Al        0.943109693672      0.794759621930      0.840262974404
 C         0.769383107356     -0.261432594150      2.489955874125
 H         1.734286902382     -0.661925712085      2.812208249997
 H         0.370013107551      0.327196375804      3.320022214693
 H         0.098894253280     -1.112527710933      2.344772224339
 C         0.503427782950     -0.427611228714     -0.842071614451
 H        -0.400998016475     -0.610769177633     -0.243706848620
 H         0.193916382565      0.192211550026     -1.685678810283
 H         0.695911661407     -1.436700070318     -1.228897216020
 C         0.122470898023      2.541921450464      0.488942169393
 H        -0.960390533349      2.530583185387      0.625982840100
 H         0.526388830082      3.303440510061      1.162167428218
 H         0.321644507140      2.877466980273     -0.532860912315
 Al        2.638189147117     -0.366989157421     -0.752703504212
 C         3.188431411168      0.292647374143     -2.515584187088
 H         2.704474696537      1.242408536682     -2.758547466925
 H         4.268130078486      0.455087981287     -2.568616390924
 H         2.933855505516     -0.414661672610     -3.309237806152
 C         3.279850511916     -2.041083882195      0.048652761932
 H         2.778530212054     -2.251476830951      0.997475191502
 H         3.099325384880     -2.897178377127     -0.607417447804
 H         4.354467544212     -2.016990524403      0.248644369928
 C         3.041309697632      1.253919819490      0.572688655909
 H         4.038617815658      0.795762259459      0.602230571152
 H         3.123164598878      2.165645329873     -0.021022906322
 H         2.915992967375      1.560666346093      1.618665953560
 C        -2.700607650557     -3.195153400941     -1.595384730285
 H        -3.255997787057     -3.063783990094     -2.523893133524
 H        -1.661856600043     -3.411539724973     -1.857861703172
 H        -3.098300526341     -4.067058034777     -1.076034722215
 C        -2.646918796073     -1.044601656861      2.959459282486
 H        -2.160338721026     -0.177789663347      3.406349085194
 H        -3.657587200657     -1.111295337388      3.369242673172
 H        -2.101908305620     -1.936797013759      3.267843306351
41
Me6Al2-toluene
 C         3.967815130247     -2.067551837171     -1.351404046687
 C         4.397701722124     -2.354707977490     -0.060508829354
 C         4.877757197613     -1.340579593822      0.756014875246
 C         4.942558837363     -0.022489539367      0.302470102716
 C         4.498712607168      0.253959522344     -0.989370994386
 C         4.019507310924     -0.759373910237     -1.813282450699
 H         3.593392627232     -2.856964135935     -1.990450764954
 H         4.355917521979     -3.370955202481      0.311204664052
 H         5.212416889946     -1.571835253376      1.761248676439
 H         4.535576039315      1.273394311381     -1.357344298344
 H         3.680347103974     -0.522444516380     -2.813653313357
 C         5.510463180591      1.059206537223      1.181062378186
 H         5.283707188296      2.048472992665      0.785947097325
 H         5.106152124073      0.996872465379      2.192613860306
 H         6.596005389676      0.961965796561      1.253221501104
 Al        1.067553328758      1.206396280005     -0.244618704224
 C         1.023737375932      0.875907724685     -2.185679581986
 H         0.096040989752      1.233452617654     -2.640374201934
 H         1.850657742824      1.373649831344     -2.699361258340
 H         1.100632952299     -0.191608476556     -2.408476005514
 C         1.250284746264     -0.630452492659      0.818871891501
 H         2.162162953310     -0.668839866936      0.205755064542
 H         1.583949748207     -0.470583469342      1.845728782154
 H         0.905721138617     -1.669059482483      0.737476715128
 C         2.259702530141      2.478900302702      0.663379481633
 H         3.001993715650      2.895767615537     -0.021885818762
 H         1.709821555640      3.319015681530      1.094860389488
 H         2.806788039991      1.997442375863      1.478014490268
 Al       -0.840447315975     -0.194617964937      0.825206091541
 C        -1.357953912162     -0.277083150858      2.714411366844
 H        -0.740209366126      0.379606823135      3.332430010181
 H        -2.399103258089      0.021975539847      2.861191022011
 H        -1.258786118592     -1.289281959139      3.115215580521
 C        -1.723308568200     -1.214623341775     -0.601012771577
 H        -1.288055164440     -0.996874640534     -1.580122996429
 H        -1.640137857339     -2.293245108887     -0.442126467204
 H        -2.790603964034     -0.984984394520     -0.663084916266
 C        -0.903764698067      1.882847699745      0.343043188147
 H        -1.962985183963      1.670366419872      0.147675308100
 H        -0.849770750128      2.426424316671      1.287582038473
 H        -0.678218530788      2.605341460744     -0.451138155887
45
Et3Al-heptane
 C         2.401884681721     -1.702966467363     -0.471801585576
 H         2.407117965851     -1.003029208346     -1.312480568050
 H         2.372436588485     -2.706187913674     -0.907198432320
 Al        0.182791936369      1.873328984598     -0.030660951835
 C        -1.527492610204      2.003745758629     -1.003143015200
 H        -1.472904972931      2.897053370011     -1.638319360554
 H        -1.595555520909      1.172657887964     -1.714502195475
 C         0.241831654296      1.992451588857      1.937956056821
 H        -0.250020666655      2.929644324283      2.226916699880
 H        -0.384080511437      1.208069673127      2.378066559397
 C         1.865987527796      1.839605391807     -1.055673079305
 H         2.339010344954      2.822468284344     -0.930994075133
 H         2.567574003172      1.139542706327     -0.589027992783
 C         1.140812947200     -1.486454974580      0.357680161145
 H         1.096198977025     -2.238652697575      1.152793053608
 H         1.210577591544     -0.520651062103      0.875607266011
 C        -0.142207551742     -1.548972918835     -0.465821821559
 H        -0.136758084842     -0.753638675179     -1.223456626108
 H        -0.159720515653     -2.488405224743     -1.028606906460
 C        -1.406963869182     -1.450766021454      0.381677851028
 H        -1.393584880693     -2.250744879446      1.130138613239
 H        -1.403075410967     -0.511518994847      0.949515796772
 C        -2.695539761507     -1.544257458834     -0.429030402904
 H        -2.763160233743     -0.685377175798     -1.103087430099
 H        -2.653367563897     -2.434186949525     -1.064280328555
 C        -3.937270006068     -1.606155341122      0.453846268895
 H        -4.850382279440     -1.642635204644     -0.141250279166
 H        -3.915237654202     -2.492729280258      1.091019202133
 H        -3.998893254184     -0.732374859768      1.105928316581
 C         3.674063358357     -1.531237571559      0.349945491827
 H         3.690776226040     -2.227456306154      1.191254429358
 H         4.567532943405     -1.706860643814     -0.250003826759
 H         3.738512646577     -0.519399624148      0.757545006561
 C         1.653594956328      1.940345266479      2.538297813147
 H         2.292121946742      2.726651661982      2.129197525264
 H         1.648707067651      2.057493966921      3.624566974691
 H         2.147215608012      0.989824344395      2.320582713444
 C         1.709765639789      1.533375480508     -2.551461836267
 H         1.056254669994      2.260285938984     -3.039022115696
 H         2.664657426089      1.546181415214     -3.082852675129
 H         1.261873114564      0.550368113518     -2.718369055298
 C        -2.785492904381      2.065668969274     -0.127917954614
 H        -2.775655540703      2.945476499578      0.519125417116
 H        -3.704742965114      2.106174877544     -0.718024340088
 H        -2.862234003504      1.195535559425      0.527617388014	
67
Et6Al2-heptane
 Al        2.741289873437     -0.025044079760     -0.314331855296
 C         3.145574894302     -0.940458780527     -2.023047049167
 H         2.440908523729     -0.599114943751     -2.788987938893
 H         4.126020592351     -0.593587855488     -2.369080802741
 C         2.288878859798     -1.462859921376      1.193341795136
 H         1.538987918500     -2.251847420903      1.359951269403
 H         3.064155025804     -2.065917034461      0.698376421462
 C         3.978754766640      1.322394245156      0.415198288418
 H         3.659478772464      1.698391519894      1.391350169765
 H         4.946622795074      0.838330811990      0.590882723870
 C         2.804795099872     -0.993270069853      2.564573920027
 H         2.087240179197     -0.338626817346      3.060286676153
 H         2.996591189099     -1.837922079772      3.229170168945
 H         3.735182437643     -0.434231619965      2.466408356255
 C         4.169264817576      2.494192322075     -0.561243049853
 H         3.240744154559      3.055741642523     -0.697295892961
 H         4.923238449947      3.205940844437     -0.217102674094
 H         4.482930065525      2.147079817937     -1.549627619104
 C         3.142760340117     -2.475864624310     -1.976962322045
 H         2.199695413962     -2.867992384311     -1.585821307521
 H         3.293985205033     -2.921691920032     -2.962918566044
 H         3.937858936708     -2.857278520688     -1.331137934867
 C        -4.210187748569     -1.687895537565     -0.783794231503
 H        -3.349038893278     -1.913094506780     -1.420864093428
 H        -5.033381016158     -1.440997269562     -1.460722329138
 Al        0.369045539151     -0.652352428456      0.500692491485
 C         0.884163948604      1.110463246864     -0.581365368545
 H         1.555645875972      1.396930800829     -1.406704924857
 H        -0.030532234480      0.916967654839     -1.162213851908
 C        -0.512329473712     -0.158183849899      2.191584064734
 H         0.054706405918      0.585064721687      2.759397168993
 H        -1.468487329150      0.322029383792      1.959680872899
 C        -0.478557489666     -2.017779045762     -0.656180355742
 H         0.009772198708     -2.981855766516     -0.470629601142
 H        -1.498968678359     -2.149411194236     -0.274345294350
 C        -3.893803965562     -0.468214263091      0.078427199739
 H        -4.806808702658     -0.135948308373      0.584383868214
 H        -3.191527801650     -0.754186114557      0.870457597410
 C        -3.302545705848      0.681212522381     -0.730632827438
 H        -2.303920868734      0.385817163850     -1.075121572398
 H        -3.900307613195      0.832834517927     -1.636640212802
 C        -3.202354791201      1.999868277013      0.026809223023
 H        -4.199808819769      2.305650488270      0.360563545202
 H        -2.608249541486      1.859979777661      0.936655306182
 C        -2.584758500580      3.115089938737     -0.810853606869
 H        -1.612825642498      2.781436404076     -1.188892598172
 H        -3.210445911650      3.291391403770     -1.690877581986
 C        -2.412508533148      4.412069347695     -0.029330941725
 H        -1.971433291401      5.197534018177     -0.644520087233
 H        -3.374531134448      4.774650037445      0.338868598625
 H        -1.763294677912      4.259563247227      0.835893974512
 C        -4.569592171216     -2.913693056487      0.047280298939
 H        -5.421408377153     -2.706622069668      0.698835425174
 H        -4.826509373260     -3.766780434602     -0.581687761263
 H        -3.730544930157     -3.206695543990      0.683136205400
 C        -0.774045662735     -1.402607300338      3.054891383985
 H         0.159828520789     -1.879426162319      3.366640043347
 H        -1.332408388701     -1.170707973806      3.964803459051
 H        -1.350386791125     -2.154082128884      2.506691482800
 C        -0.532417254410     -1.769612529040     -2.169695080909
 H         0.467941779392     -1.678126372242     -2.597408636559
 H        -1.038447758110     -2.579337169213     -2.702108926762
 H        -1.068310995671     -0.849072518495     -2.414770691413
 C         0.677277493219      2.339037264891      0.322286005814
 H         1.515664414239      2.477981946041      1.006726950885
 H         0.567390399647      3.256462030198     -0.260115885675
 H        -0.221553679326      2.230526249041      0.931145218555
63
i-Bu3Al-heptane
 C        -2.589716240294      2.457627539842      0.805582736363
 H        -2.900266021166      1.493945554755      0.387818661797
 H        -2.815978949381      3.206877414436      0.041169175578
 Al       -0.091335074156     -1.815239401630     -0.223487731358
 C         1.466870061305     -2.844946352695     -0.866412711008
 H         1.081908883446     -3.794958932921     -1.262622871102
 H         1.919652523974     -2.346300990578     -1.734621296357
 C        -0.207379472568     -1.272802189513      1.675882472494
 H         0.288218116666     -2.021901227639      2.308713608401
 H         0.385960610088     -0.357078577424      1.807204502628
 C        -1.595993761155     -1.342767825419     -1.416893542257
 H        -2.201207076056     -2.232892642441     -1.638226538814
 H        -2.260465744711     -0.680240930785     -0.847481321814
 C        -1.084807498619      2.432603878876      1.055949327962
 H        -0.741888357537      3.437929260773      1.323775302824
 H        -0.872881132685      1.794523259375      1.921925309328
 C        -0.295555408194      1.916163351924     -0.139548743688
 H        -0.608163631083      0.883498109555     -0.332760723722
 H        -0.568595160710      2.479791521302     -1.039090552892
 C         1.214924947812      1.969240939957      0.053371567086
 H         1.535055816880      3.014798426751      0.116244699632
 H         1.481393827514      1.512441414150      1.013902558353
 C         1.986735834357      1.272094538795     -1.061550332838
 H         1.748117454753      0.199624105924     -1.054442073588
 H         1.648418611909      1.649979009855     -2.031333893723
 C         3.494523382194      1.449730795015     -0.930933608005
 H         4.033853958460      0.903405057877     -1.705939787747
 H         3.764800210078      2.504494536496     -1.012233999221
 H         3.843901717350      1.089785973913      0.039046330837
 C        -3.384799990685      2.744452263391      2.073726575474
 H        -3.089011442343      3.700664291873      2.510724355477
 H        -4.457256395040      2.781032779816      1.879258978647
 H        -3.203207416109      1.968336181495      2.821264816012
 C        -1.213906253157     -0.676674068634     -2.752694426313
 C        -2.404920467083      0.059127457370     -3.365103053468
 C        -0.665927329335     -1.709570404914     -3.735502535144
 H        -0.427165430104      0.068487809225     -2.577214999689
 H        -2.767228002887      0.840009826696     -2.692610746862
 H        -2.143519357019      0.523574103413     -4.319163396375
 H        -3.227237685919     -0.640125560123     -3.541007837985
 H         0.183533003428     -2.253893963716     -3.318130488385
 H        -1.442296250266     -2.440501109948     -3.979032395172
 H        -0.343802525566     -1.239964309190     -4.667008198578
 C         2.562777120171     -3.117112068302      0.174489239410
 C         3.257127873911     -1.816749814361      0.574347177715
 C         3.593474091399     -4.120732348340     -0.342980219904
 H         2.101676092380     -3.543643086004      1.073130352035
 H         2.552493265943     -1.090505124948      0.990586768732
 H         4.036592130418     -1.990195550489      1.318965162348
 H         3.725660249767     -1.361295951049     -0.303236890782
 H         3.120913854345     -5.068087038973     -0.608546819132
 H         4.080897284539     -3.727603074843     -1.239590608664
 H         4.367268563272     -4.322257693100      0.401656923372
 C        -1.631584546321     -1.032304804213      2.196244441155
 C        -1.630902666380     -0.580241361401      3.656847005431
 C        -2.490351636759     -2.286401500518      2.037089271908
 H        -2.088630700324     -0.234548121321      1.597735379429
 H        -1.036545934108      0.326303489006      3.789769375646
 H        -2.643209892990     -0.380129294150      4.017032482104
 H        -1.195330311101     -1.358537861689      4.289807274645
 H        -2.589693845696     -2.576795070944      0.986693131103
 H        -2.038962503956     -3.122523659189      2.579368702145
 H        -3.497468204894     -2.137017960454      2.431198858516
103
i-Bu6Al2-heptane
 Al       -0.780045030404      1.444859728754     -0.180299994474
 C        -0.742119137254      1.660555547806     -2.150221279663
 H        -1.463929075423      0.967095588344     -2.598170644535
 H         0.233248742981      1.343873765704     -2.543650659818
 C        -1.480396287717      2.857581261395      1.022200421206
 H        -2.361345118293      3.303559174042      0.542654176253
 H        -0.743761210251      3.672715827484      1.068645501105
 C         1.421380532282      1.279173630091      0.323627590427
 H         1.725324224657      1.306372301592      1.375279720786
 H         1.035657438437      2.303624239157      0.197912279093
 Al        0.673647189948     -0.692475721318      0.260171629775
 C        -1.573132637141     -0.402644277623      0.447389834482
 H        -1.949838854816     -0.106955884704      1.435197248387
 H        -1.213227219187     -1.422841588228      0.648708647708
 C         0.835203137000     -1.483558131240     -1.551427451616
 H         1.716450464072     -1.062003591531     -2.049111582167
 H        -0.016141152800     -1.167841748594     -2.169994877885
 C         1.044180294488     -1.775445131988      1.886385917385
 H         0.933750497286     -2.803881275217      1.508128427061
 H         0.197900867992     -1.647369065852      2.577227977929
 C        -2.783402775512     -0.627948215172     -0.495775523955
 C        -3.604368019472     -1.829946966802     -0.025571045876
 C        -3.694845806817      0.599886323569     -0.576947312413
 H        -2.402258559189     -0.847108274308     -1.498632145208
 H        -2.994819117894     -2.734350150917      0.014144659919
 H        -4.447146906814     -2.017327278854     -0.694325424979
 H        -4.002291981042     -1.645548639895      0.976072788634
 H        -3.222889564124      1.459379492211     -1.058815496648
 H        -4.009084786473      0.905620904208      0.425329567568
 H        -4.592112564613      0.369082141631     -1.153429512976
 C         2.691338867389      1.242460037613     -0.561775770594
 C         3.423459757458      2.583956371276     -0.504829734136
 C         3.647576243307      0.129613423184     -0.129569594790
 H         2.389838428366      1.063467112638     -1.598222850303
 H         2.778496432426      3.398575655322     -0.839706705993
 H         4.315287532237      2.574588549609     -1.134972889419
 H         3.735848985729      2.799980530804      0.520583154459
 H         3.222046675860     -0.875250968209     -0.221964983482
 H         3.939583527773      0.273962254356      0.915166420414
 H         4.555301919410      0.141147862982     -0.735553541595
 C         0.926568929094     -3.017498144882     -1.593534118761
 C        -0.379791544269     -3.662842031831     -1.134519196718
 C         1.290212268955     -3.524451599885     -2.988845204520
 H         1.718057866857     -3.341077149714     -0.907814184033
 H        -0.602351832073     -3.440895607417     -0.086756099882
 H        -0.344177808765     -4.750229378194     -1.231865531314
 H        -1.214387624225     -3.295687325524     -1.740689178205
 H         2.237662798108     -3.098745915253     -3.324998822508
 H         0.519055062141     -3.234459711043     -3.708336870160
 H         1.378888359173     -4.614283754457     -3.009477619589
 C         2.336484127697     -1.717815092151      2.719255242364
 C         2.375260827625     -0.488855398169      3.625759877978
 C         2.485729820504     -2.979835438169      3.571480939415
 H         3.202731336043     -1.670644526330      2.050751492485
 H         2.347974651774      0.444602703401      3.062967799339
 H         3.279846563638     -0.481235932880      4.237647155511
 H         1.513627701391     -0.491895556957      4.299856902773
 H         2.486292488688     -3.876697088555      2.947630188300
 H         1.648469587929     -3.061275511942      4.270622427025
 H         3.412005983854     -2.966083913220      4.151579472369
 C        -1.027573587048      3.084616684213     -2.653625502211
 C         0.071686772137      4.047076643024     -2.206190062168
 C        -1.166797412133      3.125810889140     -4.175387550962
 H        -1.974463614882      3.433166592569     -2.221592361987
 H         0.140483421484      4.107632983302     -1.116463874000
 H        -0.101340829979      5.058170942655     -2.580183804711
 H         1.039773170610      3.708270691869     -2.588540857045
 H        -1.964882959801      2.462511307246     -4.513651860076
 H        -0.236157864154      2.794255787238     -4.644609697147
 H        -1.385861703733      4.134724116991     -4.533550668802
 C        -1.837006319740      2.471310593421      2.465912444488
 C        -0.633896245009      1.871978013449      3.194019295598
 C        -2.375917199221      3.669761526077      3.248076340631
 H        -2.629946452662      1.714124689557      2.441953205291
 H        -0.287184174470      0.944800379446      2.728074740560
 H        -0.867320801824      1.646155524080      4.236710027736
 H         0.202532985198      2.578171690551      3.183722845574
 H        -3.243842829676      4.104250108975      2.748864533142
 H        -1.609028804213      4.446061267295      3.320307891472
 H        -2.668968935251      3.389621745817      4.262779201674
 C         5.355772490610     -4.018530013025      1.091434936584
 H         6.039792296916     -4.826534051454      0.814221912584
 H         5.265593665155     -4.050170894365      2.182080089941
 C         3.986683573498     -4.288200395002      0.477004465284
 H         3.292775142798     -3.496880238959      0.785969910743
 H         4.053581479876     -4.224241632208     -0.615587549705
 C         3.412840688591     -5.644810367846      0.872808818435
 H         4.055734458556     -6.439329537358      0.478521601024
 H         3.440740026793     -5.744407168011      1.963886300588
 C         1.984104326014     -5.857481572972      0.387114121043
 H         1.343871637266     -5.062863229258      0.790431903514
 H         1.948185663082     -5.747764578406     -0.703572620365
 C         1.406397596000     -7.212552780873      0.779678320286
 H         2.044313977233     -8.006062711342      0.378858767871
 H         1.437088800972     -7.312641657988      1.868888507059
 C        -0.023320136506     -7.401058659371      0.285038325816
 H        -0.428327486819     -8.369961822692      0.579598877993
 H        -0.678244677751     -6.625501742648      0.688712473858
 H        -0.067844470039     -7.336805103208     -0.804709813067
 C         5.940306348461     -2.677146126933      0.664269211469
 H         5.297607836928     -1.854867217565      0.985889100288
 H         6.930188795624     -2.514050733550      1.092346339762
 H         6.029616793107     -2.619883992029     -0.423045199997
50
(Me3Al-benzene)2
 C         4.678720137479      1.133607345705      1.228772313608
 C         4.985849197690      1.594507152566     -0.046226381778
 C         4.962863568596      0.720272203728     -1.126419455658
 C         4.633675306272     -0.615959056365     -0.932011138510
 C         4.327681602429     -1.076913686572      0.343411462045
 C         4.349607494023     -0.202618735575      1.424253806227
 H         4.694058004373      1.815645371511      2.069529485929
 H         5.198847707715      1.080627419848     -2.119734042268
 H         4.068616749346     -2.117518326447      0.495210778137
 Al        0.811637207426     -1.011615125036     -0.161770084687
 C         1.080414164801     -1.435712167986      1.745093321163
 H         0.182011908886     -1.866664858441      2.195436024102
 H         1.894294412157     -2.148723389001      1.899774680222
 H         1.323137016703     -0.535803746528      2.317135208039
 C         1.311652873798      1.016629580795     -0.545485193582
 H         2.283041318769      0.685732697293     -0.152329453801
 H         1.447939661776      1.169188322733     -1.617676568355
 H         1.225705817242      2.007497732346     -0.083192773016
 C         1.522858828062     -2.067074862566     -1.662686603306
 H         2.370434555806     -2.687343042792     -1.362277023538
 H         0.762728653836     -2.736547842000     -2.074031476408
 H         1.863992186122     -1.424533688346     -2.478785228527
 H         4.607150935954     -1.297257735426     -1.773103212043
 H         4.102286475582     -0.562794082135      2.414838487202
 H         5.239749205312      2.635996871304     -0.198378342574
 C        -4.678720137479     -1.133607345705      1.228772313608
 C        -4.985849197690     -1.594507152566     -0.046226381778
 C        -4.962863568596     -0.720272203728     -1.126419455658
 C        -4.633675306272      0.615959056365     -0.932011138510
 C        -4.327681602429      1.076913686572      0.343411462045
 C        -4.349607494023      0.202618735575      1.424253806227
 H        -4.694058004373     -1.815645371511      2.069529485929
 H        -5.198847707715     -1.080627419848     -2.119734042268
 H        -4.068616749346      2.117518326447      0.495210778137
 Al       -0.811637207426      1.011615125036     -0.161770084687
 C        -1.080414164801      1.435712167986      1.745093321163
 H        -0.182011908886      1.866664858441      2.195436024102
 H        -1.894294412157      2.148723389001      1.899774680222
 H        -1.323137016703      0.535803746528      2.317135208039
 C        -1.311652873798     -1.016629580795     -0.545485193582
 H        -2.283041318769     -0.685732697293     -0.152329453801
 H        -1.447939661776     -1.169188322733     -1.617676568355
 H        -1.225705817242     -2.007497732346     -0.083192773016
 C        -1.522858828062      2.067074862566     -1.662686603306
 H        -2.370434555806      2.687343042792     -1.362277023538
 H        -0.762728653836      2.736547842000     -2.074031476408
 H        -1.863992186122      1.424533688346     -2.478785228527
 H        -4.607150935954      1.297257735426     -1.773103212043
 H        -4.102286475582      0.562794082135      2.414838487202
 H        -5.239749205312     -2.635996871304     -0.198378342574
72
(Me3Al-heptane)2
 C         5.430401936621      1.166039659702     -2.102428017515
 H         4.699768889171      0.717806306214     -2.782957518916
 H         6.397391007268      0.719193650545     -2.352406807127
 Al        1.013264680575      0.822956847293      0.085211073612
 C         1.070015258063     -1.302568214056      0.293561425646
 H         0.724744139509     -2.225762927395     -0.189970905696
 H         2.042167297070     -1.161988074162     -0.197156735067
 C         1.781775580556      1.560322624658      1.734607509563
 H         1.544760189723      0.935619475161      2.600633785303
 H         2.867369045930      1.670417377532      1.697552541919
 C         1.577072604482      1.293168150735     -1.737141156880
 H         0.800253703204      1.067655997690     -2.472941875002
 H         1.807952384221      2.358663961582     -1.826230246064
 C         5.067882048996      0.804251702358     -0.666008672958
 H         5.833318074611      1.197955306025      0.011778501692
 H         4.132740327176      1.308083540499     -0.395177542421
 C         4.915725926006     -0.696343372946     -0.443030113372
 H         4.124312887721     -1.079005986003     -1.100649809756
 H         5.833468336962     -1.207808136663     -0.753175848087
 C         4.599785442082     -1.058084932881      1.004431687085
 H         5.412734199365     -0.708091320626      1.649864391660
 H         3.705139232511     -0.515626260565      1.331546461568
 C         4.386363890396     -2.551454270217      1.225917861279
 H         3.584136706511     -2.902174468288      0.568629133660
 H         5.288175142640     -3.093717287016      0.926374849789
 C         4.041036258221     -2.879337280284      2.674117188916
 H         3.883234057941     -3.948534572740      2.819912526193
 H         4.841418337824     -2.562522773638      3.345913503094
 H         3.129906096546     -2.360225014453      2.981389953450
 C         5.479020853726      2.672649670516     -2.327912457909
 H         6.206713342371      3.142465177814     -1.662739168389
 H         5.754399625615      2.917968397117     -3.354222403352
 H         4.504312993005      3.121733837296     -2.125195981901
 C        -5.430401936621     -1.166039659702     -2.102428017515
 H        -4.699768889171     -0.717806306214     -2.782957518916
 H        -6.397391007268     -0.719193650545     -2.352406807127
 Al       -1.013264680575     -0.822956847293      0.085211073612
 C        -1.070015258063      1.302568214056      0.293561425646
 H        -0.724744139509      2.225762927395     -0.189970905696
 H        -2.042167297070      1.161988074162     -0.197156735067
 C        -1.781775580556     -1.560322624658      1.734607509563
 H        -1.544760189723     -0.935619475161      2.600633785303
 H        -2.867369045930     -1.670417377532      1.697552541919
 C        -1.577072604482     -1.293168150735     -1.737141156880
 H        -0.800253703204     -1.067655997690     -2.472941875002
 H        -1.807952384220     -2.358663961582     -1.826230246064
 C        -5.067882048996     -0.804251702358     -0.666008672958
 H        -5.833318074611     -1.197955306025      0.011778501692
 H        -4.132740327176     -1.308083540499     -0.395177542421
 C        -4.915725926006      0.696343372946     -0.443030113372
 H        -4.124312887721      1.079005986003     -1.100649809756
 H        -5.833468336962      1.207808136663     -0.753175848087
 C        -4.599785442082      1.058084932881      1.004431687085
 H        -5.412734199365      0.708091320626      1.649864391660
 H        -3.705139232511      0.515626260565      1.331546461568
 C        -4.386363890396      2.551454270217      1.225917861279
 H        -3.584136706511      2.902174468288      0.568629133660
 H        -5.288175142640      3.093717287016      0.926374849789
 C        -4.041036258221      2.879337280284      2.674117188916
 H        -3.883234057941      3.948534572740      2.819912526193
 H        -4.841418337824      2.562522773638      3.345913503094
 H        -3.129906096546      2.360225014453      2.981389953450
 C        -5.479020853726     -2.672649670516     -2.327912457909
 H        -6.206713342371     -3.142465177814     -1.662739168389
 H        -5.754399625615     -2.917968397117     -3.354222403352
 H        -4.504312993005     -3.121733837296     -2.125195981901
 H         1.271612384785     -1.543052670843      1.339041816529
 H         1.367577086706      2.553291069705      1.933039341949
 H         2.475269742558      0.747982863895     -2.040911506131
 H        -1.271612384785      1.543052670843      1.339041816529
 H        -1.367577086706     -2.553291069705      1.933039341949
 H        -2.475269742558     -0.747982863895     -2.040911506131
68
(Me3Al-mesitylene)2
 C        -4.772209028646     -0.520382974094      1.420466146239
 C        -4.887349309040     -1.497170569485      0.432640554457
 C        -4.851274295362     -1.104915579021     -0.901022785827
 C        -4.685922305016      0.231119423099     -1.260195267713
 C        -4.577666921934      1.183411436994     -0.251231955083
 C        -4.630029245641      0.825046453712      1.095114705463
 H        -4.806118712745     -0.813682725820      2.464961454883
 H        -4.940248077813     -1.856648442571     -1.679223426956
 H        -4.464693305662      2.230072936820     -0.515682916313
 C        -4.585867540284      0.622972450471     -2.709561137376
 H        -4.784133988419      1.685767228149     -2.847556868275
 H        -3.580225688154      0.423620113773     -3.089298108506
 H        -5.290779458403      0.057330642079     -3.319785485060
 Al       -0.748807483737      1.060736519444     -0.162940972519
 C        -1.060974431382      1.587582591466      1.707223988726
 H        -0.196713373974      1.339405126191      2.330084846728
 H        -1.246393326759      2.659083372180      1.820310748295
 H        -1.922287403694      1.062409590520      2.128137817229
 C        -1.386605596928     -0.938940041656     -0.447774494336
 H        -2.310644903735     -0.540002885274     -0.004346063051
 H        -1.598067024181     -1.109828785090     -1.505158640411
 H        -1.334307732593     -1.922177168998      0.036867075406
 C        -1.303851781560      2.062360486601     -1.758447885428
 H        -2.377791596396      2.256519832511     -1.780851152938
 H        -0.797996878399      3.031030602585     -1.805241915130
 H        -1.047996789537      1.521145098560     -2.673989575603
 C        -5.003944058588     -2.951449733027      0.802816255885
 H        -5.553803466926     -3.508336710185      0.044201863382
 H        -4.012885458935     -3.403486832780      0.893025703135
 H        -5.512508723629     -3.076523707038      1.758735600699
 C        -4.581171605050      1.880805100945      2.166797605735
 H        -3.921188407416      2.699887430040      1.880549970371
 H        -5.577468131737      2.295531548649      2.337617251910
 H        -4.222999667554      1.470535547939      3.110959273676
 C         4.772209028646      0.520382974094      1.420466146239
 C         4.887349309040      1.497170569486      0.432640554457
 C         4.851274295362      1.104915579021     -0.901022785827
 C         4.685922305016     -0.231119423099     -1.260195267713
 C         4.577666921934     -1.183411436994     -0.251231955083
 C         4.630029245641     -0.825046453712      1.095114705463
 H         4.806118712745      0.813682725820      2.464961454883
 H         4.940248077813      1.856648442571     -1.679223426956
 H         4.464693305662     -2.230072936820     -0.515682916313
 C         4.585867540284     -0.622972450471     -2.709561137376
 H         4.784133988419     -1.685767228149     -2.847556868275
 H         3.580225688154     -0.423620113773     -3.089298108506
 H         5.290779458403     -0.057330642079     -3.319785485060
 Al        0.748807483737     -1.060736519443     -0.162940972519
 C         1.060974431382     -1.587582591466      1.707223988726
 H         0.196713373974     -1.339405126191      2.330084846728
 H         1.246393326759     -2.659083372180      1.820310748295
 H         1.922287403694     -1.062409590520      2.128137817229
 C         1.386605596928      0.938940041656     -0.447774494336
 H         2.310644903735      0.540002885274     -0.004346063051
 H         1.598067024181      1.109828785090     -1.505158640411
 H         1.334307732593      1.922177168998      0.036867075406
 C         1.303851781560     -2.062360486601     -1.758447885428
 H         2.377791596396     -2.256519832511     -1.780851152938
 H         0.797996878399     -3.031030602585     -1.805241915130
 H         1.047996789537     -1.521145098560     -2.673989575603
 C         5.003944058588      2.951449733027      0.802816255885
 H         5.553803466926      3.508336710185      0.044201863382
 H         4.012885458935      3.403486832780      0.893025703135
 H         5.512508723629      3.076523707038      1.758735600699
 C         4.581171605050     -1.880805100945      2.166797605735
 H         3.921188407416     -2.699887430040      1.880549970371
 H         5.577468131737     -2.295531548649      2.337617251910
 H         4.222999667554     -1.470535547939      3.110959273676
56
(Me3Al-toluene)2
 C        -1.262222524333      4.456184593842      1.571874557764
 C        -1.899606432307      4.802708587175      0.385500587600
 C        -1.161931673644      4.976689667260     -0.776764509253
 C         0.223973108367      4.813091273814     -0.779841338133
 C         0.849203305884      4.453908497089      0.412624436734
 C         0.114736469020      4.281045207438      1.581468880779
 H        -1.835445060313      4.319573464256      2.479913112504
 H        -2.974338510541      4.934152804824      0.365922938740
 H        -1.665336816975      5.247514921859     -1.698286109368
 H         1.924466813944      4.313070990806      0.427753999344
 H         0.620320580177      3.999788767060      2.496378808595
 C         1.017237292725      5.053483081895     -2.035808501425
 H         2.027874286278      4.657661106002     -1.946253208757
 H         0.542780335559      4.580581921018     -2.897055978293
 H         1.087672096724      6.123453191304     -2.244043665607
 Al        0.979954046297      0.847474075955     -0.020460543570
 C         1.410588894423      1.117801053661      1.883825543785
 H         1.885670251752      0.234118972143      2.318835968187
 H         2.093609840888      1.958822975408      2.030479275536
 H         0.511557821352      1.319957672273      2.472326179976
 C        -1.063962806364      1.270197536015     -0.414949758765
 H        -0.771369668747      2.251907742222     -0.016508099336
 H        -1.205444710506      1.401782266778     -1.489336421645
 H        -2.058147694930      1.151391770466      0.032792170843
 C         1.990644863729      1.640650366900     -1.510240084549
 H         2.744548307237      2.346411034097     -1.152212988143
 H         2.511324425812      0.883163417778     -2.101407161905
 H         1.333248119639      2.188041010235     -2.190703714826
 C         1.262222524333     -4.456184593831      1.571874557764
 C         1.899606432307     -4.802708587164      0.385500587600
 C         1.161931673644     -4.976689667249     -0.776764509253
 C        -0.223973108367     -4.813091273803     -0.779841338133
 C        -0.849203305884     -4.453908497078      0.412624436734
 C        -0.114736469020     -4.281045207427      1.581468880779
 H         1.835445060313     -4.319573464245      2.479913112504
 H         2.974338510541     -4.934152804813      0.365922938740
 H         1.665336816975     -5.247514921848     -1.698286109368
 H        -1.924466813944     -4.313070990795      0.427753999344
 H        -0.620320580177     -3.999788767049      2.496378808595
 C        -1.017237292725     -5.053483081884     -2.035808501425
 H        -2.027874286278     -4.657661105991     -1.946253208757
 H        -0.542780335559     -4.580581921008     -2.897055978293
 H        -1.087672096724     -6.123453191293     -2.244043665607
 Al       -0.979954046297     -0.847474075944     -0.020460543570
 C        -1.410588894423     -1.117801053651      1.883825543785
 H        -1.885670251752     -0.234118972132      2.318835968187
 H        -2.093609840888     -1.958822975397      2.030479275536
 H        -0.511557821352     -1.319957672262      2.472326179976
 C         1.063962806364     -1.270197536004     -0.414949758765
 H         0.771369668747     -2.251907742211     -0.016508099336
 H         1.205444710506     -1.401782266767     -1.489336421645
 H         2.058147694930     -1.151391770455      0.032792170843
 C        -1.990644863729     -1.640650366890     -1.510240084549
 H        -2.744548307237     -2.346411034086     -1.152212988143
 H        -2.511324425812     -0.883163417767     -2.101407161905
 H        -1.333248119639     -2.188041010224     -2.190703714826
90
(Et3Al-heptane)2
 C         5.495694998605      1.184939515669     -2.002879542012
 H         4.606667306933      0.867056865887     -2.556471460619
 H         6.341844454311      0.665623696174     -2.462442471078
 Al        1.146054038080      0.603498424961      0.024022117381
 C         0.856944740045     -1.488359070049      0.278813082207
 H         0.196571981172     -2.275985883327     -0.116398947292
 H         1.704399106916     -1.610156952324     -0.413295072771
 C         2.111235671585      1.334113495902      1.577737931667
 H         1.660213458805      1.027479610129      2.526054163863
 H         3.122007061672      0.914203972846      1.589689088364
 C         1.736741936924      1.031647004749     -1.816529197863
 H         1.057064141181      1.785123387245     -2.231231859591
 H         2.702810108653      1.545463585146     -1.736201400671
 C         5.370578779392      0.737935062269     -0.548079893202
 H         6.328883964536      0.890064307087     -0.039765784157
 H         4.644863181924      1.377523914128     -0.032174038443
 C         4.942322598845     -0.720594629487     -0.421892497111
 H         3.893785352916     -0.803397017507     -0.733428345756
 H         5.515137619052     -1.328935742847     -1.131347848696
 C         5.094069251550     -1.312680751320      0.974117013543
 H         6.138386024874     -1.232231293171      1.294443898520
 H         4.510886436260     -0.726157314594      1.692522581668
 C         4.654522749919     -2.772276608865      1.039490928971
 H         3.643683210908     -2.859034985105      0.627781625560
 H         5.300724880386     -3.370361813110      0.390195125464
 C         4.679582140475     -3.333144886772      2.456171129063
 H         4.374294821486     -4.380099338934      2.480393627982
 H         5.682209299266     -3.265792482704      2.883691389363
 H         4.004262651548     -2.771984555029      3.106210144999
 C         5.674280055147      2.692222748201     -2.138391751650
 H         6.551059841687      3.032246003725     -1.582835599350
 H         5.798534661764      2.992075278645     -3.179553399933
 H         4.804838215515      3.220050818205     -1.738903229210
 C         2.205397351624      2.866143509506      1.505000428729
 H         1.218032211475      3.332657650092      1.567914385937
 H         2.808034765633      3.286646414349      2.313391123521
 H         2.656529416248      3.194514683599      0.563649934422
 C         1.859207995908     -0.132997267807     -2.809587414084
 H         0.923598969868     -0.691375610054     -2.893941269331
 H         2.125379728962      0.206372882238     -3.813962933507
 H         2.627647963074     -0.847802441409     -2.504913946750
 C         1.285886510838     -1.891051701895      1.701001021718
 H         0.502879052979     -1.678856452627      2.430257813357
 H         1.521259726899     -2.955676699806      1.765992225330
 H         2.175556852858     -1.341975230972      2.013735141578
 C        -5.495694998605     -1.184939515669     -2.002879542012
 H        -4.606667306933     -0.867056865887     -2.556471460619
 H        -6.341844454311     -0.665623696174     -2.462442471078
 Al       -1.146054038080     -0.603498424961      0.024022117381
 C        -0.856944740045      1.488359070049      0.278813082207
 H        -0.196571981172      2.275985883327     -0.116398947292
 H        -1.704399106916      1.610156952324     -0.413295072771
 C        -2.111235671585     -1.334113495902      1.577737931667
 H        -1.660213458805     -1.027479610129      2.526054163863
 H        -3.122007061672     -0.914203972846      1.589689088364
 C        -1.736741936924     -1.031647004749     -1.816529197863
 H        -1.057064141181     -1.785123387245     -2.231231859591
 H        -2.702810108653     -1.545463585146     -1.736201400671
 C        -5.370578779392     -0.737935062269     -0.548079893202
 H        -6.328883964536     -0.890064307087     -0.039765784157
 H        -4.644863181924     -1.377523914128     -0.032174038443
 C        -4.942322598845      0.720594629487     -0.421892497111
 H        -3.893785352916      0.803397017507     -0.733428345756
 H        -5.515137619052      1.328935742847     -1.131347848696
 C        -5.094069251550      1.312680751320      0.974117013543
 H        -6.138386024874      1.232231293171      1.294443898520
 H        -4.510886436260      0.726157314594      1.692522581668
 C        -4.654522749919      2.772276608865      1.039490928971
 H        -3.643683210908      2.859034985105      0.627781625560
 H        -5.300724880386      3.370361813110      0.390195125464
 C        -4.679582140475      3.333144886772      2.456171129063
 H        -4.374294821486      4.380099338934      2.480393627982
 H        -5.682209299266      3.265792482704      2.883691389363
 H        -4.004262651548      2.771984555029      3.106210144999
 C        -5.674280055147     -2.692222748201     -2.138391751650
 H        -6.551059841687     -3.032246003725     -1.582835599350
 H        -5.798534661764     -2.992075278645     -3.179553399933
 H        -4.804838215515     -3.220050818205     -1.738903229210
 C        -2.205397351624     -2.866143509506      1.505000428729
 H        -1.218032211475     -3.332657650092      1.567914385937
 H        -2.808034765633     -3.286646414350      2.313391123521
 H        -2.656529416248     -3.194514683599      0.563649934422
 C        -1.859207995908      0.132997267807     -2.809587414084
 H        -0.923598969868      0.691375610054     -2.893941269331
 H        -2.125379728962     -0.206372882238     -3.813962933507
 H        -2.627647963074      0.847802441409     -2.504913946750
 C        -1.285886510838      1.891051701895      1.701001021718
 H        -0.502879052979      1.678856452627      2.430257813357
 H        -1.521259726899      2.955676699806      1.765992225330
 H        -2.175556852858      1.341975230972      2.013735141578
126
(i-Bu3Al-heptane)2
 C        -6.509189989297     -1.698822987547     -0.188651755545
 H        -5.450413274956     -1.924964770196     -0.354466369991
 H        -6.980327581394     -1.706648144909     -1.176578114632
 Al       -1.234829755838     -0.449534561438      0.042980463886
 C        -0.651457905152      1.606077847491     -0.034243252290
 H         0.204030679829      2.207459141508     -0.385307443068
 H        -1.331658109929      1.765166545916     -0.880113909976
 C        -1.933736106821     -0.932188053807      1.838568845447
 H        -1.285625617861     -1.666402469146      2.332305115727
 H        -1.914902894917     -0.053425188095      2.490654430829
 C        -2.338995882678     -0.876749649308     -1.556447766853
 H        -1.857606267807     -1.662225986311     -2.156421852944
 H        -3.245682326712     -1.350369442500     -1.155458533539
 C        -6.633790400559     -0.302357371963      0.412342637094
 H        -7.692257690694     -0.070011681636      0.573652505144
 H        -6.161783252047     -0.287479013288      1.402119262478
 C        -6.008230416033      0.771128719300     -0.469489370668
 H        -4.947969539505      0.534324298362     -0.629325586032
 H        -6.476435664105      0.740114401014     -1.460149172629
 C        -6.123024392603      2.181702914526      0.095223182838
 H        -7.162652814471      2.382708708711      0.376365377515
 H        -5.536737000077      2.253106893003      1.018241559363
 C        -5.655906610326      3.248021530404     -0.891338034887
 H        -4.668395055787      2.973340589650     -1.276709021957
 H        -6.325460084868      3.250443087402     -1.756561941658
 C        -5.602909895229      4.639957193112     -0.272719802536
 H        -5.288957988769      5.392635129122     -0.997005299502
 H        -6.583324852463      4.930998289577      0.110442413167
 H        -4.901428485671      4.665069125833      0.564659338283
 C        -7.135110953059     -2.776617891854      0.688494928912
 H        -8.204206841481     -2.597749152623      0.821287749315
 H        -7.011968641133     -3.770481220900      0.255691453018
 H        -6.677220815509     -2.784000499795      1.680286027908
 C        -2.769843401595      0.252020550067     -2.507681650345
 C        -3.933081500678     -0.186636753235     -3.398803589263
 C        -1.608826012206      0.721360398080     -3.381886858289
 H        -3.120801481632      1.107387270488     -1.914029103985
 H        -4.783622330852     -0.517507367850     -2.800091950959
 H        -4.267799113017      0.624501304089     -4.050638170835
 H        -3.622444626706     -1.023817720910     -4.030133055394
 H        -0.732661060212      1.009072753023     -2.795283668423
 H        -1.296315921480     -0.089923605754     -4.045262184595
 H        -1.896707882053      1.571841378794     -4.003641827390
 C        -1.235409060822      2.327049588406      1.205644312393
 C        -2.763412283374      2.315435542901      1.156591338276
 C        -0.728758230067      3.765589303016      1.294082426374
 H        -0.917223685213      1.807376732257      2.112202996850
 H        -3.177304847779      1.308473416963      1.039276811601
 H        -3.189874978354      2.738920354475      2.068617865181
 H        -3.113229710382      2.915317182646      0.311849132304
 H         0.360387425773      3.790643070003      1.376667856636
 H        -1.013637655715      4.324232772651      0.398259397680
 H        -1.147481514637      4.279807126327      2.161780929114
 C        -3.361434077598     -1.508041849637      1.800667255143
 C        -4.042297004328     -1.419887668715      3.165695761003
 C        -3.340962031594     -2.956286511716      1.315056370252
 H        -3.968875140162     -0.926091952262      1.094082572538
 H        -4.127594780378     -0.380637116043      3.491556844522
 H        -5.045923323691     -1.852721532785      3.145665536942
 H        -3.455499715477     -1.959357972671      3.914429518483
 H        -2.841673708417     -3.053921222236      0.346383179766
 H        -2.798974492173     -3.579026809437      2.033075614991
 H        -4.349613524991     -3.363045023353      1.213913303079
 C         6.509189989297      1.698822987547     -0.188651755545
 H         5.450413274956      1.924964770196     -0.354466369991
 H         6.980327581394      1.706648144909     -1.176578114632
 Al        1.234829755838      0.449534561438      0.042980463886
 C         0.651457905152     -1.606077847491     -0.034243252290
 H        -0.204030679829     -2.207459141508     -0.385307443068
 H         1.331658109929     -1.765166545916     -0.880113909976
 C         1.933736106821      0.932188053807      1.838568845447
 H         1.285625617861      1.666402469146      2.332305115727
 H         1.914902894917      0.053425188095      2.490654430829
 C         2.338995882678      0.876749649308     -1.556447766853
 H         1.857606267807      1.662225986311     -2.156421852944
 H         3.245682326712      1.350369442500     -1.155458533539
 C         6.633790400559      0.302357371963      0.412342637094
 H         7.692257690694      0.070011681636      0.573652505144
 H         6.161783252047      0.287479013288      1.402119262478
 C         6.008230416033     -0.771128719300     -0.469489370668
 H         4.947969539505     -0.534324298362     -0.629325586032
 H         6.476435664105     -0.740114401014     -1.460149172629
 C         6.123024392603     -2.181702914526      0.095223182838
 H         7.162652814471     -2.382708708711      0.376365377515
 H         5.536737000077     -2.253106893003      1.018241559363
 C         5.655906610326     -3.248021530404     -0.891338034887
 H         4.668395055787     -2.973340589650     -1.276709021957
 H         6.325460084868     -3.250443087402     -1.756561941658
 C         5.602909895229     -4.639957193112     -0.272719802536
 H         5.288957988769     -5.392635129122     -0.997005299502
 H         6.583324852463     -4.930998289577      0.110442413167
 H         4.901428485671     -4.665069125833      0.564659338283
 C         7.135110953059      2.776617891854      0.688494928912
 H         8.204206841481      2.597749152623      0.821287749315
 H         7.011968641133      3.770481220900      0.255691453018
 H         6.677220815509      2.784000499795      1.680286027908
 C         2.769843401595     -0.252020550067     -2.507681650345
 C         3.933081500678      0.186636753235     -3.398803589263
 C         1.608826012206     -0.721360398080     -3.381886858289
 H         3.120801481632     -1.107387270488     -1.914029103985
 H         4.783622330852      0.517507367850     -2.800091950959
 H         4.267799113017     -0.624501304089     -4.050638170835
 H         3.622444626706      1.023817720910     -4.030133055394
 H         0.732661060212     -1.009072753023     -2.795283668423
 H         1.296315921480      0.089923605754     -4.045262184595
 H         1.896707882053     -1.571841378794     -4.003641827390
 C         1.235409060822     -2.327049588406      1.205644312393
 C         2.763412283374     -2.315435542901      1.156591338276
 C         0.728758230067     -3.765589303015      1.294082426374
 H         0.917223685213     -1.807376732257      2.112202996850
 H         3.177304847779     -1.308473416963      1.039276811601
 H         3.189874978354     -2.738920354475      2.068617865181
 H         3.113229710382     -2.915317182646      0.311849132304
 H        -0.360387425773     -3.790643070003      1.376667856636
 H         1.013637655715     -4.324232772651      0.398259397680
 H         1.147481514637     -4.279807126327      2.161780929114
 C         3.361434077598      1.508041849637      1.800667255143
 C         4.042297004328      1.419887668715      3.165695761003
 C         3.340962031594      2.956286511716      1.315056370252
 H         3.968875140162      0.926091952263      1.094082572538
 H         4.127594780378      0.380637116043      3.491556844522
 H         5.045923323691      1.852721532785      3.145665536942
 H         3.455499715477      1.959357972671      3.914429518483
 H         2.841673708417      3.053921222237      0.346383179766
 H         2.798974492173      3.579026809437      2.033075614991
 H         4.349613524991      3.363045023353      1.213913303079
70
[Cp2ZrMe][B(C6F5)4] isomer 1
 C         3.852175631362      3.341092331287     -0.261128086583
 C         2.994577955579      2.638052330019      0.615194202944
 C         1.800248444978      3.376469743942      0.736705924128
 C         1.908636492089      4.535046423884     -0.068048815767
 C         3.186787154514      4.518528661935     -0.673264219887
 C         2.624256018668      3.901090989752     -3.687092456204
 C         2.702484266419      2.543868363728     -4.068852137187
 C         1.390636187213      2.022145557552     -4.092941637790
 C         0.501282451880      3.059545040624     -3.739579035778
 C         1.258053327374      4.221722440694     -3.475904350963
 H         4.844613950802      3.035627023395     -0.554061918313
 H         3.201382222648      1.694832061837      1.095049106675
 H         0.940150673208      3.096317913072      1.327094729639
 H         1.159462718784      5.303019278491     -0.183676973066
 H         3.589360805108      5.284253516093     -1.316232238584
 H         3.455880826195      4.582718576926     -3.609523330198
 H         3.604099784521      1.999349591751     -4.298788842103
 H         1.113953251303      1.014437236532     -4.356364847938
 H        -0.572629407563      2.963858012955     -3.674465021984
 H         0.866142854355      5.183453083243     -3.184930240391
 Zr        1.893973709420      2.615008966090     -1.674158734295
 C         2.976891907871      0.658220473459     -1.694472949305
 H         2.267361011183      0.101831989971     -1.053620390268
 H         3.026991363608      0.146236628064     -2.653922305683
 H         3.948201059984      0.593940667697     -1.206085880214
 F        -4.970566676264     -3.224026083418     -2.422120620315
 C        -4.368514265621     -2.916362002322     -1.276325694974
 C        -3.506232525918     -1.841656737749     -1.190043887457
 C        -4.599612022629     -3.682470550566     -0.146136749467
 C        -2.855864770251     -1.453962751945     -0.025081944110
 F        -3.305002863071     -1.134225762902     -2.314059910109
 C        -3.962481784145     -3.353147273199      1.033965905206
 F        -5.420444065435     -4.724465391304     -0.199567827612
 C        -3.105852518676     -2.261376897934      1.073836854711
 B        -1.778170309972     -0.220990980670     -0.107236293429
 F        -4.169723079521     -4.088664710582      2.122500498855
 F        -2.519950756459     -2.028647347799      2.254290685227
 C        -0.579805719883     -0.872893345881     -1.031142898400
 C        -1.278195177869      0.319935423438      1.367044501600
 C        -2.414268454578      1.169002783922     -0.746469544704
 C        -0.356349144322     -0.640288870112     -2.378839744723
 C         0.174342048557     -1.912659295810     -0.494489502183
 C         0.024716697057      0.557262674397      1.762857196186
 C        -2.234168968139      0.698373258165      2.305058031389
 C        -3.761220852183      1.494708285478     -0.863023591291
 C        -1.580161634902      2.229439114920     -1.020461367013
 C         0.534113258893     -1.381481000352     -3.144115872842
 F        -1.012856756972      0.336065345157     -3.036105470975
 C         1.095538292172     -2.654062062386     -1.210812560821
 F         0.010344348896     -2.241423325687      0.789969959533
 C         0.376756481631      1.075235031103      3.000838739871
 F         1.060759991331      0.315319378236      0.931654680244
 C        -1.935771415456      1.212229321783      3.553199232760
 F        -3.530116547557      0.560478000590      2.007278831844
 C        -4.212673326340      2.759976596473     -1.224515100270
 F        -4.710256377230      0.598749944083     -0.618171298676
 C        -1.959747602208      3.509697721599     -1.354201003599
 F        -0.201944152532      2.027220671308     -0.925343427950
 C         1.276234372290     -2.384979796104     -2.557214815912
 F         0.695792753009     -1.120060093134     -4.444805316760
 F         1.797962530558     -3.619719673962     -0.630827278209
 C        -0.609992325789      1.403069594576      3.908534294382
 F         1.660368745419      1.286312139801      3.300386483223
 F        -2.899032016315      1.536125993209      4.407770829049
 C        -3.311350778676      3.780554629431     -1.465919890437
 F        -5.510223169057      3.005630731759     -1.321974427446
 F        -1.050739945451      4.473210251491     -1.549471791655
 F         2.155216891732     -3.075553396132     -3.271781936204
 F        -0.295334705124      1.907099237214      5.094429393140
 F        -3.725997054505      4.996834548829     -1.789833670560
70
[Cp2ZrMe][B(C6F5)4] isomer 1 in benzene
 C         4.964238313499      0.577598531828      1.922474196819
 C         3.656325445897      1.023059489269      2.221570244427
 C         3.256461482507      1.907808004210      1.198729154274
 C         4.310726041530      2.009400912409      0.259835162962
 C         5.372855326733      1.195840494908      0.718056685307
 C         5.408429577105     -1.255993492890     -1.233861207080
 C         4.679514486930     -2.390941186026     -0.814829261808
 C         3.420428425991     -2.359640365677     -1.453733882411
 C         3.375980506083     -1.213576142939     -2.277103798324
 C         4.598165765399     -0.520023788288     -2.137068221521
 H         5.550233768230     -0.107207529632      2.515897069484
 H         3.060157152893      0.728088856568      3.070359221938
 H         2.303506375118      2.412369733222      1.131629545685
 H         4.313845146101      2.615648960055     -0.632996642816
 H         6.333612813715      1.085922524329      0.241475015999
 H         6.418653494347     -1.013719491079     -0.945048022485
 H         5.021273752132     -3.146286516217     -0.125267417683
 H         2.637979265445     -3.093209977304     -1.347778894413
 H         2.542577149094     -0.925150358238     -2.901027451567
 H         4.874379241586      0.393505064921     -2.639937519836
 Zr        3.501377122825     -0.352837463363      0.097094314416
 C         2.963053319197     -1.874458347151      1.652087550837
 H         1.933579539207     -1.535181966077      1.866237826048
 H         2.912206546257     -2.906142404089      1.307678648284
 H         3.501504749820     -1.843687355603      2.598712826536
 F        -4.997244285814     -2.557701361118     -2.193020441433
 C        -4.682788593172     -1.692703684055     -1.230155717850
 C        -3.394780659030     -1.215015527654     -1.094403415575
 C        -5.655038952029     -1.262983143802     -0.343764712698
 C        -2.998454988644     -0.301334901226     -0.125554145283
 F        -2.486481058230     -1.670345342196     -1.972897058285
 C        -5.310922943998     -0.370361394328      0.650949813273
 F        -6.902560676258     -1.709044373368     -0.447436062364
 C        -4.003386616082      0.085574779756      0.747356726920
 B        -1.406789245626      0.088354292279     -0.022132628429
 F        -6.235930980189      0.042408551356      1.515553238129
 F        -3.762525937627      0.935364089319      1.753959700930
 C        -0.739600185196     -1.331405162541      0.479365073913
 C        -1.105497868819      1.368281624646      0.972020306793
 C        -0.772364563373      0.645891149971     -1.446329498150
 C        -0.056014049459     -2.245744917151     -0.306398201368
 C        -1.037002671573     -1.784476163225      1.760873160114
 C        -0.141898895772      1.439633294005      1.961399634917
 C        -1.785012919781      2.562737586997      0.754495274185
 C        -1.478977887008      1.144348434850     -2.534209601385
 C         0.586048037270      0.853867012081     -1.547219055610
 C         0.302050847348     -3.512719318494      0.133407740795
 F         0.300628298276     -1.948655954939     -1.570757315807
 C        -0.672979975892     -3.024614691412      2.250000048298
 F        -1.726359964301     -0.992821216472      2.590095280497
 C         0.108573835836      2.576035773279      2.717353946410
 F         0.648315730464      0.384187323730      2.241129072019
 C        -1.576707210599      3.718046812746      1.483052866118
 F        -2.710839982143      2.621711569244     -0.210509841736
 C        -0.874474436864      1.783045207899     -3.611173345735
 F        -2.804553442220      1.045866395052     -2.599874186242
 C         1.243158470026      1.503251330464     -2.567476513140
 F         1.401156002144      0.402738676561     -0.510861868783
 C         0.005401719437     -3.902518411728      1.422431879663
 F         0.950957234459     -4.355811109423     -0.674583817872
 F        -0.971971483671     -3.385873392219      3.493801091791
 C        -0.615911243611      3.726182319925      2.480562703699
 F         1.064451056647      2.567318946916      3.648140077902
 F        -2.275902173292      4.820924799855      1.232189421426
 C         0.493998952592      1.974234745756     -3.630416448561
 F        -1.607488332242      2.232324192230     -4.620404795501
 F         2.566169824785      1.689687648160     -2.528904793295
 F         0.372530434647     -5.099424661787      1.864085003758
 F        -0.387087007778      4.826332848965      3.187302618145
 F         1.081750978726      2.601412133951     -4.639246357662
70
[Cp2ZrMe][B(C6F5)4] isomer 2
 C        -4.452792771319      2.630829403341     -0.421221893149
 C        -3.043909733955      2.639494890359     -0.375354747181
 C        -2.645209886933      2.181428574352      0.909896564494
 C        -3.804761067883      1.874734492323      1.640652795574
 C        -4.927938374443      2.126003418538      0.810995807169
 C        -4.850990258826     -1.178812808494      1.458214194858
 C        -5.169094116221     -1.795835465449      0.228290756419
 C        -3.975506159385     -2.319586671026     -0.314786744416
 C        -2.924317416528     -2.051691441320      0.592116554610
 C        -3.456997689890     -1.336504865402      1.683663922906
 H        -5.064226595263      2.934776550231     -1.254483219305
 H        -2.379390145406      2.963622047947     -1.164431861158
 H        -1.628739828905      2.061551737556      1.255332543786
 H        -3.830986918885      1.503213526243      2.653286639494
 H        -5.964089263125      1.998788798223      1.085231315079
 H        -5.549211389230     -0.703138874680      2.129324281431
 H        -6.146336059884     -1.848828654511     -0.222822618222
 H        -3.884928776074     -2.836261772482     -1.258357423306
 H        -1.884248158113     -2.322122738176      0.463058314591
 H        -2.911604233618     -0.986206377830      2.545830500689
 Zr       -3.717635407973      0.214560933426     -0.251896591331
 C        -5.306029355662      0.253661675941     -1.867233474315
 H        -5.014686020435      0.988632388323     -2.623278689313
 H        -5.391107227047     -0.717836748844     -2.356469180530
 H        -6.294555268347      0.536822912233     -1.497559734597
 F         5.492382795980      1.512819447819     -2.367103877610
 C         5.005039726709      0.807815491676     -1.349794497722
 C         3.644323770146      0.643043242060     -1.183024222067
 C         5.867156102015      0.226840793137     -0.434969016597
 C         3.068089310103     -0.090063303019     -0.153271536040
 F         2.846086342379      1.230244395969     -2.090425787297
 C         5.345610817767     -0.498179810096      0.618672549712
 F         7.180190168473      0.369875886408     -0.567886624139
 C         3.970464205362     -0.638463697218      0.744344814991
 B         1.434612163869     -0.107224806978     -0.038119951323
 F         6.165176520898     -1.051635622452      1.507995281763
 F         3.553017128914     -1.342425224864      1.803805440966
 C         1.065643829196      1.461768767829      0.318011689778
 C         0.862199478714     -1.194208696451      1.064816729162
 C         0.700649360996     -0.613720445779     -1.431175450701
 C         0.493439153898      2.409280513665     -0.516705939187
 C         1.476851590021      1.961983334614      1.550161716665
 C        -0.007669224826     -0.965592949955      2.117823709440
 C         1.228987581032     -2.528915119441      0.910542178096
 C         1.252391172634     -1.257287865253     -2.534822277109
 C        -0.660142056252     -0.477250094205     -1.532892982019
 C         0.297186185883      3.735141339914     -0.155459356215
 F         0.055408883220      2.088864902657     -1.749257712169
 C         1.299807972713      3.271893875249      1.955813725150
 F         2.071419656986      1.139440561437      2.420393982962
 C        -0.426610062792     -1.955036805681      2.997147435449
 F        -0.532241713978      0.254211708412      2.347487885636
 C         0.819570270875     -3.551949370235      1.745681951643
 F         2.046043080315     -2.867228833046     -0.092581827794
 C         0.505259297181     -1.667758036387     -3.637010423296
 F         2.552459981876     -1.512818390870     -2.599104261914
 C        -1.443757565442     -0.839055951171     -2.596125191827
 F        -1.367857223245      0.142229297461     -0.518646852677
 C         0.698692272042      4.172386675081      1.090698465738
 F        -0.289883125929      4.582744749912     -1.000927941377
 F         1.700250837744      3.677167543444      3.155675061676
 C        -0.015951239115     -3.259377347323      2.811580538755
 F        -1.248296191986     -1.655804730492      4.006471962472
 F         1.221837335371     -4.801491204817      1.546131777635
 C        -0.863916599366     -1.455650135885     -3.684363509634
 F         1.097017757795     -2.269858691732     -4.657386478435
 F        -2.768130483926     -0.543668704527     -2.533484142380
 F         0.514267101231      5.434569764960      1.454342388577
 F        -0.421393092614     -4.217322514418      3.633836522795
 F        -1.584773149515     -1.831203870231     -4.728742963812
70
[Cp2ZrMe][B(C6F5)4] isomer 2 in benzene
 C        -4.450908697023      2.628481409347     -0.492981167555
 C        -3.043798403938      2.621472365546     -0.409187433311
 C        -2.685177740341      2.180952990221      0.894678758909
 C        -3.868656268368      1.904611408277      1.600280095305
 C        -4.964893294160      2.153365287950      0.735708128427
 C        -4.852527162444     -1.150785254293      1.490978346047
 C        -5.188322227685     -1.790197781165      0.276954969260
 C        -4.003300497866     -2.324979199368     -0.274303767536
 C        -2.938720662074     -2.039984600127      0.611742781805
 C        -3.455141435057     -1.304238635580      1.698327017539
 H        -5.035844787559      2.923906847054     -1.348203167616
 H        -2.357244122955      2.919652059935     -1.189448538891
 H        -1.680131894437      2.054716845005      1.270267799908
 H        -3.929685509886      1.553622519231      2.618934636267
 H        -6.009317396680      2.039503058757      0.983457710605
 H        -5.541051859977     -0.662094836369      2.163006478029
 H        -6.172550530951     -1.851081247532     -0.158120630727
 H        -3.927289995172     -2.860757253725     -1.208646652242
 H        -1.901867536520     -2.316225028421      0.470552363911
 H        -2.899076213871     -0.934154962602      2.545327131948
 Zr       -3.742858385251      0.209342115709     -0.258327460589
 C        -5.330068109447      0.210151915364     -1.871805874395
 H        -5.038144302639      0.929297163847     -2.642728961081
 H        -5.414634329280     -0.773675307232     -2.335855029024
 H        -6.316731732600      0.501822400993     -1.504133728718
 F         5.492277620853      1.533266475223     -2.373341455012
 C         5.009375168935      0.820130265544     -1.357522143819
 C         3.649629709821      0.653181288286     -1.186612031960
 C         5.876289981995      0.235027318616     -0.451000605423
 C         3.077196376011     -0.087203148300     -0.159860254710
 F         2.849772159793      1.247381382019     -2.087871163327
 C         5.359360943989     -0.496572770887      0.599249126924
 F         7.189906581010      0.380970463910     -0.588321455992
 C         3.985061418074     -0.639264199139      0.729792184386
 B         1.441853084931     -0.105867716025     -0.036700528814
 F         6.184051507342     -1.055078876365      1.483230036718
 F         3.575785753469     -1.350782624628      1.788355814714
 C         1.080144297499      1.460836858681      0.334969737680
 C         0.877651864536     -1.198704692406      1.063677555368
 C         0.700757239483     -0.603595401072     -1.427749175658
 C         0.505339869009      2.415039295246     -0.490175360718
 C         1.499801332432      1.952170904445      1.567301366664
 C         0.010837776238     -0.974515523686      2.120511089126
 C         1.242554954334     -2.532294607157      0.900692968787
 C         1.249807149660     -1.243981936097     -2.533420856982
 C        -0.662337518641     -0.470216521373     -1.523740735669
 C         0.313317742458      3.738529248613     -0.118178917200
 F         0.067999168372      2.104847708988     -1.724707447018
 C         1.327542439947      3.258889321237      1.982852782680
 F         2.100665986817      1.123126913262      2.429404677404
 C        -0.408518194160     -1.969453215597      2.993628471364
 F        -0.504395277537      0.245668166313      2.361458058997
 C         0.832956440868     -3.559491973670      1.729482513502
 F         2.060803116802     -2.866017313441     -0.104960626061
 C         0.501567527740     -1.658028257565     -3.632325267270
 F         2.553526787703     -1.494798830119     -2.603051229818
 C        -1.446789240299     -0.837933909776     -2.584773372547
 F        -1.367291347884      0.143477737219     -0.508052161659
 C         0.722792989330      4.165924450689      1.128336183651
 F        -0.271511944903      4.595458160782     -0.955720692335
 F         1.737436276839      3.655393240443      3.184227610097
 C        -0.000800388303     -3.272843402219      2.797520885823
 F        -1.223543225622     -1.676561396561      4.009257327812
 F         1.234919079372     -4.809431736244      1.521463131921
 C        -0.867900888033     -1.452827718697     -3.674470361091
 F         1.094716759676     -2.258087945059     -4.654897918654
 F        -2.771655931279     -0.554962028138     -2.518563208028
 F         0.544261077171      5.427110984134      1.501944176482
 F        -0.406132823228     -4.236756306630      3.614303970740
 F        -1.589522306438     -1.833457413621     -4.715965507354
70
[Cp2ZrMe][B(C6F5)4] isomer 3
 C        -4.542328035312      2.648642099334     -0.550618643487
 C        -3.137787805185      2.655824686243     -0.456334979122
 C        -2.781668859949      2.178716493676      0.834957744701
 C        -3.965421879507      1.872735433917      1.525365929465
 C        -5.059151015262      2.131748490241      0.660000166879
 C        -5.352133964328     -1.720473934479      0.076729661606
 C        -4.174857840510     -2.298242319215     -0.442963597094
 C        -3.127839531593     -2.068376239832      0.478208561828
 C        -3.651337914403     -1.339940403503      1.566970479002
 C        -5.030493941203     -1.124185390063      1.318071764921
 H        -5.124164829564      2.958851838261     -1.402724856350
 H        -2.447319109411      2.978656506575     -1.222856551086
 H        -1.776159335206      2.039381023645      1.203992957069
 H        -4.028196211993      1.490529741794      2.532114012021
 H        -6.104016491101      2.004741170507      0.898863858071
 H        -6.321597458797     -1.726611594950     -0.394702756580
 H        -4.090550451765     -2.814576298886     -1.387019917788
 H        -2.101083060600     -2.388843958316      0.375419139074
 H        -3.094523634236     -1.029342012999      2.436676190901
 H        -5.721509404858     -0.620909631024      1.976289327914
 Zr       -3.803863654062      0.229621873872     -0.369212356088
 C        -5.236879812106      0.294259579424     -2.112047539879
 H        -4.824173811453      0.995049568244     -2.846463599851
 H        -5.322638006965     -0.683987159390     -2.586715287538
 H        -6.241691364159      0.641485908280     -1.861477470845
 F        -1.008202130155     -2.523672274972      3.569263032468
 C         0.163836413667     -2.381878750371      2.945871418156
 C         0.323654285156     -1.440954069418      1.950807557404
 C         1.240214196135     -3.183465108685      3.285153789399
 C         1.501546689215     -1.217924952952      1.255150051698
 F        -0.766334894854     -0.687924409261      1.663331614481
 C         2.437325152129     -3.015261474025      2.615632384575
 F         1.119721111374     -4.102008097705      4.235322945355
 C         2.547149793461     -2.053405737041      1.618107412679
 B         1.487799492156     -0.124613107938      0.029400595061
 F         3.474386443569     -3.784776724363      2.925977934762
 F         3.734111545361     -1.975821235428      1.015120791097
 C         0.567602286800     -0.914503895827     -1.098204762483
 C         2.967415058225      0.280736387848     -0.554979060412
 C         0.880923450450      1.343658488513      0.480678560646
 C        -0.735813597200     -0.672941815067     -1.439152292466
 C         1.087208972739     -2.029590813932     -1.762017454653
 C         3.340095533500      0.357137578136     -1.887920121175
 C         3.930428786425      0.731617132419      0.340432095651
 C         0.850079794002      1.840988429999      1.778519453729
 C         0.535334443354      2.271541995024     -0.494790146733
 C        -1.464888710462     -1.353052188254     -2.392424558204
 F        -1.485040897230      0.318451904954     -0.824624367350
 C         0.400703218335     -2.766375558645     -2.712318377088
 F         2.328750248852     -2.420495840497     -1.493670624851
 C         4.584610598637      0.804268594677     -2.308484537332
 F         2.496512086786     -0.005783727624     -2.867194708966
 C         5.182390569954      1.181854952443     -0.030636254608
 F         3.649946202960      0.738684674266      1.650670485672
 C         0.499201886065      3.150169701657      2.087724070178
 F         1.154108775081      1.069203806941      2.824864332172
 C         0.165497574186      3.577891166618     -0.232072193488
 F         0.542474533304      1.903732419522     -1.786479979145
 C        -0.904351251925     -2.423830203183     -3.046477776269
 F        -2.734286939769     -0.948333543377     -2.621484105965
 F         0.971980705923     -3.799136321356     -3.312785933608
 C         5.513887257555      1.217601627500     -1.374634252978
 F         4.885569829301      0.844226456208     -3.603983414052
 F         6.062959933132      1.586400715704      0.879766864295
 C         0.152634273669      4.026843218333      1.077157580358
 F         0.481707283749      3.563434339964      3.350958133094
 F        -0.192115723283      4.398258207823     -1.219870232733
 F        -1.585613946978     -3.111393608426     -3.949954455926
 F         6.708258047362      1.650313890762     -1.759904308139
 F        -0.204990957187      5.273372297678      1.356630577950
70
[Cp2ZrMe][B(C6F5)4] isomer 3 in benzene
 C        -4.547671388698      2.663435471505     -0.568907170079
 C        -3.146319523842      2.650099026732     -0.436162005485
 C        -2.833439596799      2.172372899759      0.867023795361
 C        -4.041260159258      1.890296699606      1.526757255265
 C        -5.105448901992      2.160981071128      0.630037850739
 C        -5.395445120119     -1.699803212338      0.131704207110
 C        -4.235961895447     -2.288559574783     -0.415048044378
 C        -3.164420925482     -2.062872645142      0.478675531985
 C        -3.655022378700     -1.325310175497      1.577519326311
 C        -5.038969873947     -1.100957604704      1.362536265143
 H        -5.101165727568      2.978209089821     -1.438271254940
 H        -2.433035178904      2.957454458900     -1.187928986422
 H        -1.841319974233      2.019117040274      1.266119485890
 H        -4.138982117557      1.514144277081      2.533268100587
 H        -6.158228353866      2.046374585902      0.839044780014
 H        -6.376819523525     -1.700407490396     -0.314899847496
 H        -4.179879236796     -2.810750469961     -1.358142990719
 H        -2.144928619272     -2.397446608208      0.351950253428
 H        -3.077881347183     -1.011772374841      2.433071795014
 H        -5.710152771767     -0.589438528079      2.034994536488
 Zr       -3.845866007057      0.235671405180     -0.357097137585
 C        -5.297886253271      0.287648002512     -2.083095372209
 H        -4.887977969580      0.978511713225     -2.828415790159
 H        -5.396627803609     -0.696120233442     -2.543655360569
 H        -6.295282141655      0.645640519134     -1.819023486694
 F        -0.892505288511     -2.729824583410      3.494229623249
 C         0.263548533424     -2.535542774727      2.857485733604
 C         0.388676489629     -1.546637308749      1.904590106899
 C         1.359708697611     -3.331947818856      3.140274704099
 C         1.551402623979     -1.271301549494      1.200737542999
 F        -0.715379698878     -0.802461291939      1.667402729050
 C         2.541108537437     -3.111953579940      2.459919410732
 F         1.272643887270     -4.296493205409      4.049374499363
 C         2.616397945561     -2.103975506843      1.506843844718
 B         1.494953009618     -0.127875742800      0.022784564173
 F         3.598656237016     -3.876929391222      2.717127452869
 F         3.793737843599     -1.978831108992      0.887466391334
 C         0.562783627448     -0.879119646449     -1.118379899307
 C         2.961801203819      0.322160570336     -0.566377799242
 C         0.879540170836      1.313891485191      0.543045690876
 C        -0.751326158836     -0.635551408037     -1.419038465112
 C         1.076824798600     -1.960035913028     -1.837990473688
 C         3.317349124049      0.454852143292     -1.899350306694
 C         3.929964692477      0.754152264298      0.332768201869
 C         0.848453715969      1.755221860983      1.860057702019
 C         0.526414827820      2.281049750596     -0.390945830747
 C        -1.493876011334     -1.285628960068     -2.382395679534
 F        -1.490551871288      0.323622314497     -0.754034952052
 C         0.376444592129     -2.664080446649     -2.802133521390
 F         2.330585436501     -2.348594437366     -1.613571693002
 C         4.549558991643      0.937369525168     -2.317029129266
 F         2.468862858628      0.117636030052     -2.883403421342
 C         5.169485573411      1.238272364850     -0.036002349082
 F         3.669511397120      0.706453604907      1.647078936944
 C         0.490468319676      3.047386718658      2.225498252957
 F         1.167211258573      0.943036025557      2.872528272816
 C         0.155003170507      3.574129089868     -0.072563606930
 F         0.531883110545      1.968165357705     -1.697391493430
 C        -0.938377141848     -2.322091334814     -3.093620922167
 F        -2.770883078541     -0.882295424674     -2.566867465800
 F         0.946105515007     -3.665942639405     -3.457168995736
 C         5.484009256049      1.330153334501     -1.380703148244
 F         4.833778713548      1.031570806847     -3.615114247335
 F         6.056252241605      1.622222747508      0.879883916271
 C         0.140822704300      3.965525289080      1.254607670317
 F         0.475826744819      3.406762082954      3.506574689595
 F        -0.198921901002      4.437728928190     -1.024153192741
 F        -1.630283329097     -2.977794897048     -4.011658711136
 F         6.667715618170      1.796809912724     -1.763950009567
 F        -0.218986198934      5.198866418789      1.588436640194
70
[Cp2ZrMe][B(C6F5)4] isomer 4
 Zr       -3.128355338841      0.219906986968     -0.393817108975
 C        -3.624482573021      0.749984367449     -2.540528144651
 H        -2.971240903889      1.570272306653     -2.850764733801
 H        -3.431760231188     -0.102989965051     -3.189442415111
 H        -4.658299719132      1.067415230503     -2.693268818433
 F        -1.989741336387     -1.440008083446      3.093849612920
 C        -0.686390077410     -1.515954591313      2.811153702115
 C        -0.165531166872     -0.945303121079      1.671969086738
 C         0.180443025121     -2.172077063139      3.668416668363
 C         1.168476225410     -0.910177418887      1.322867096760
 F        -1.069787696861     -0.310409205869      0.843183879254
 C         1.525517165618     -2.218585416405      3.352426868098
 F        -0.279078644713     -2.747012296088      4.770874697251
 C         1.994305349635     -1.601685463669      2.197386423935
 B         1.580750770111     -0.169726317573     -0.087507334126
 F         2.361145873745     -2.856259051016      4.159485814807
 F         3.300969281029     -1.705867229703      1.973959762425
 C         0.930721702784     -1.193946904131     -1.202544589750
 C         3.196481386198      0.057222450708     -0.290439669704
 C         1.033419215248      1.388058233371     -0.170183504919
 C        -0.223782790520     -1.023540404322     -1.933594053276
 C         1.555670154035     -2.419576849058     -1.423519053468
 C         3.931556452587     -0.195887739372     -1.439316058123
 C         3.905331687228      0.705238736417      0.714587772955
 C         0.751647624267      2.202362792585      0.917828993957
 C         1.101452755517      2.062469737395     -1.385414476214
 C        -0.665227077728     -1.890984764059     -2.920050994114
 F        -1.038980383957      0.072586283512     -1.715447800626
 C         1.141492300675     -3.342200452266     -2.365380462499
 F         2.637669769071     -2.737078463483     -0.712120204159
 C         5.275173521765      0.125638581996     -1.571241990558
 F         3.371505736624     -0.776501747307     -2.509595007646
 C         5.242282757679      1.041143485793      0.630118410117
 F         3.272203182101      1.037203992812      1.850246349834
 C         0.570291321278      3.575585377030      0.826033503028
 F         0.621545361265      1.690944939007      2.153065701391
 C         0.916470052051      3.426591744731     -1.528753488208
 F         1.396702273184      1.378737542119     -2.497461700908
 C         0.023231895045     -3.067796816735     -3.135265321627
 F        -1.750671728382     -1.622544841216     -3.646209779249
 F         1.799890306653     -4.477974104861     -2.544845943780
 C         5.937209527589      0.745984704411     -0.530211633558
 F         5.927941011713     -0.153384495161     -2.695750345989
 F         5.861198088449      1.648069241105      1.638365676173
 C         0.659169675470      4.196074224622     -0.405298004764
 F         0.280456677600      4.290762251394      1.908902706894
 F         0.997253392215      4.005919052131     -2.721621138006
 F        -0.393472314793     -3.926186529734     -4.055261949307
 F         7.221369122547      1.061542726670     -0.641835245701
 F         0.472208163209      5.504769982415     -0.515582501446
 C        -3.869982536795      2.632424345749     -0.450866178030
 C        -2.542977613652      2.629875835174      0.031808977283
 C        -2.545833801374      2.019741217203      1.310967152346
 C        -3.854776969132      1.596021042887      1.591292542010
 C        -4.679071292977      1.969662441590      0.494361836318
 C        -4.772768779703     -1.535752027849     -1.197009485088
 C        -3.528564347298     -2.200205765819     -1.111165369073
 C        -3.151648339630     -2.250504850903      0.248671603436
 C        -4.143525256911     -1.595407306156      1.005395237045
 C        -5.151771570325     -1.156335950186      0.107440184987
 H        -4.201874897366      3.052926451043     -1.384653758052
 H        -1.683281496856      3.036949337803     -0.477943076610
 H        -1.688960085354      1.874358922545      1.950556366293
 H        -5.745070935713      1.823581983119      0.420934403214
 H        -5.328204199704     -1.350987887578     -2.101421045475
 H        -2.986406440469     -2.622049134298     -1.941346013981
 H        -2.247922234216     -2.697203249996      0.638026594334
 H        -4.147432156401     -1.479041702072      2.076027458122
 H        -4.178249364290      1.095139216275      2.490181998719
 H        -6.067154302859     -0.657029265387      0.382029397884
70
[Cp2ZrMe][B(C6F5)4] isomer 4 in benzene
 Zr       -3.389854020129      0.321740677895     -0.314802852984
 C        -3.854535775902      0.538460777645     -2.521859519382
 H        -3.169003453833      1.276436138382     -2.947845527195
 H        -3.698482330544     -0.411665040034     -3.030597793681
 H        -4.874954618247      0.870356113969     -2.724681819304
 F        -2.294325985514     -0.851991561959      3.376657031739
 C        -0.996931862406     -1.016841709538      3.114754166888
 C        -0.454627804261     -0.636794577086      1.907973425114
 C        -0.156093382528     -1.575644131811      4.062081759836
 C         0.881067367273     -0.704810910849      1.566117155798
 F        -1.330378273674     -0.095674625031      0.990864800725
 C         1.185459949352     -1.718787756986      3.764577000068
 F        -0.637153106506     -1.968371312919      5.233839020532
 C         1.677935356475     -1.293378242980      2.536287604797
 B         1.322539960695     -0.198016875119      0.065001674299
 F         1.997276756160     -2.265683391360      4.660517063391
 F         2.982562783783     -1.478936133371      2.338994308239
 C         0.635746013240     -1.350064951787     -0.890922863564
 C         2.948403769101     -0.064338198007     -0.156810884280
 C         0.839093147767      1.350435844495     -0.252907754699
 C        -0.514883171285     -1.246533071893     -1.642216998841
 C         1.213367650334     -2.616826041800     -0.925165281358
 C         3.675985696932     -0.509128111564     -1.250803378048
 C         3.681097220306      0.696245870487      0.747253679688
 C         0.585317386334      2.327522212099      0.699528869772
 C         0.935896724778      1.833750016947     -1.553822262775
 C        -0.991113412911     -2.235810513221     -2.488097613704
 F        -1.283640429549     -0.101212462165     -1.594057502434
 C         0.761899597702     -3.653504639338     -1.718642255817
 F         2.288116428589     -2.865383816185     -0.172696343889
 C         5.030983480163     -0.260949747725     -1.418461605814
 F         3.098052682938     -1.218205512112     -2.230854847130
 C         5.029818669031      0.965472554797      0.623622658996
 F         3.062326023075      1.215482019315      1.819000876325
 C         0.454863517090      3.676983978631      0.402260920699
 F         0.438957006739      2.012283579906      1.996732725746
 C         0.801846052728      3.166666322762     -1.899957195237
 F         1.211186435455      0.982372154353     -2.550380194410
 C        -0.347463290333     -3.456229932416     -2.522881156996
 F        -2.065490539171     -2.038853853708     -3.250722082533
 F         1.379115724576     -4.827832695311     -1.724881545266
 C         5.715085357927      0.478907571463     -0.475480842825
 F         5.674947924560     -0.725967519574     -2.487107007828
 F         5.670801101615      1.690080447346      1.538191571975
 C         0.569391615555      4.103483828695     -0.906424821934
 F         0.192477788471      4.556945525006      1.365122821336
 F         0.909884870428      3.558654072244     -3.165886871812
 F        -0.796896152363     -4.426898547316     -3.306419943720
 F         7.011770454609      0.726749348422     -0.623135861620
 F         0.432638428053      5.387878193761     -1.211715178821
 C        -4.027688505134      2.725404261959     -0.742335091871
 C        -2.702567050256      2.739573056039     -0.254214438454
 C        -2.733398829554      2.329560986488      1.102816125465
 C        -4.060081065444      2.009729903805      1.433617649970
 C        -4.865616198389      2.247484217091      0.285885038560
 C        -5.102969723011     -1.463104499462     -0.854563712276
 C        -3.886069926767     -2.156767549400     -0.665388794132
 C        -3.508986137891     -2.019496887076      0.689021691201
 C        -4.472583897422     -1.219180413560      1.335234882722
 C        -5.463961704643     -0.878394823633      0.377370946932
 H        -4.340649248242      3.015200626930     -1.730913047949
 H        -1.827057414659      3.029770860947     -0.814367593247
 H        -1.886040982405      2.246496950191      1.765865583882
 H        -5.936670416262      2.135258352845      0.226579989172
 H        -5.653664392072     -1.394085171864     -1.778052196864
 H        -3.364963567185     -2.722356809632     -1.420381719405
 H        -2.627140056162     -2.446244615896      1.145576575630
 H        -4.473786714236     -0.943994187203      2.376611167075
 H        -4.407534514076      1.664604064776      2.394883618884
 H        -6.357744988866     -0.306843688803      0.570859996641
70
[Cp2ZrMe][B(C6F5)4] isomer 5
 C                  4.45619100   -1.95331000   -1.00323600
 C                  3.49285300   -2.27253300   -0.02559100
 C                  3.89920100   -1.68776100    1.20146600
 C                  5.10486800   -1.00225700    0.97570300
 C                  5.43972300   -1.14294600   -0.39443800
 C                  4.92249900    2.06605000    0.33147400
 C                  4.24658500    2.56222000   -0.80050000
 C                  2.88595700    2.73714000   -0.45504500
 C                  2.73447800    2.39111200    0.90583800
 C                  3.98036600    1.95122600    1.38996100
 H                  4.43493500   -2.25520200   -2.03639000
 H                  2.61858000   -2.88998600   -0.16348000
 H                  3.38308600   -1.76215900    2.14467100
 H                  5.67174400   -0.45991600    1.71569200
 H                  6.30899800   -0.73082700   -0.88346000
 H                  5.97616600    1.84218600    0.39225600
 H                  4.68375200    2.76470700   -1.76371200
 H                  2.10917400    3.09164100   -1.11499200
 H                  1.82014200    2.42728500    1.47773700
 H                  4.18295700    1.61568600    2.39507500
 Zr                 3.34990100    0.24571600   -0.33859800
 C                  3.67539600    0.41204500   -2.57463500
 H                  3.34150200   -0.50117500   -3.06597100
 H                  3.07548100    1.24187300   -2.95792800
 H                  4.71553600    0.58979800   -2.85698500
 F                 -5.65259200    1.99984600    1.20047200
 C                 -5.02514500    1.11919600    0.42665400
 C                 -3.68206600    0.84889000    0.60105900
 C                 -5.71693400    0.46640000   -0.57923100
 C                 -2.96322500   -0.06884200   -0.15646700
 F                 -3.05262100    1.53152000    1.56980600
 C                 -5.04511100   -0.43438100   -1.38151100
 F                 -7.00683500    0.70996900   -0.77376700
 C                 -3.69540300   -0.67598000   -1.16653200
 B                 -1.34276000   -0.19629700    0.09098300
 F                 -5.69374900   -1.05826400   -2.36058000
 F                 -3.12654300   -1.54551600   -2.01274500
 C                 -0.81933300    1.26911800   -0.46859900
 C                 -0.67631700   -1.49297900   -0.67135700
 C                 -0.90250300   -0.44942300    1.65886600
 C                 -0.54020200    2.38172200    0.31206100
 C                 -0.88015100    1.53135000   -1.83426500
 C                  0.47424500   -1.51423400   -1.42619900
 C                 -1.26465100   -2.74542500   -0.51225400
 C                 -1.71537000   -0.80279300    2.72670900
 C                  0.43335900   -0.35159100    1.99004900
 C                 -0.33938900    3.65472300   -0.20429200
 F                 -0.42987600    2.28591800    1.64785700
 C                 -0.67493300    2.77857000   -2.39633100
 F                 -1.17764200    0.53727100   -2.67922600
 C                  0.95818600   -2.62636500   -2.09449200
 F                  1.25406900   -0.38275700   -1.54908400
 C                 -0.81724100   -3.89435800   -1.13718100
 F                 -2.34071700   -2.86534800    0.26566800
 C                 -1.23793700   -0.95703500    4.02369600
 F                 -3.01900700   -1.00554100    2.56136100
 C                  0.96169100   -0.45576600    3.25690100
 F                  1.33662100   -0.06886100    0.98075600
 C                 -0.41030400    3.85787700   -1.56861300
 F                 -0.04614500    4.67070800    0.60270800
 F                 -0.73978000    2.95528500   -3.71124300
 C                  0.30402800   -3.83307300   -1.94983900
 F                  2.07253500   -2.55786000   -2.82478100
 F                 -1.44265100   -5.05069400   -0.96955800
 C                  0.10477700   -0.77242900    4.29683200
 F                 -2.06341700   -1.27881400    5.00908900
 F                  2.26262800   -0.25238000    3.48939000
 F                 -0.19950500    5.06328000   -2.08229000
 F                  0.75910500   -4.91914000   -2.55838200
 F                  0.57129900   -0.90040100    5.53082600
70
[Cp2ZrMe][B(C6F5)4] isomer 5 in benzene
 C         4.472180174626     -1.942621762832     -0.999334265493
 C         3.508907712029     -2.262854487635     -0.021193689023
 C         3.914962495628     -1.676533495758      1.205813696744
 C         5.119740489824     -0.989167998829      0.979633604752
 C         5.454483894187     -1.130067377209     -0.390801043865
 C         4.933326205847      2.074009568071      0.332651102171
 C         4.258187252485      2.567159035682     -0.801330079311
 C         2.896803364558      2.740988485503     -0.457703653092
 C         2.743983192552      2.396683809334      0.904161715069
 C         3.990355900298      1.960241129368      1.390715039170
 H         4.454834564195     -2.246767625057     -2.032051328702
 H         2.638949419742     -2.887518316746     -0.155249956005
 H         3.400762878119     -1.754750136220      2.149778881559
 H         5.686698349962     -0.445187910364      1.718637902828
 H         6.322964474267     -0.715662220938     -0.879687915320
 H         5.987164982329      1.850782076665      0.394983446306
 H         4.697103629208      2.768944591105     -1.764033427593
 H         2.122478186905      3.095462921886     -1.120534758042
 H         1.829529653418      2.432647856826      1.475974600571
 H         4.195011224852      1.627917206795      2.396605268035
 Zr        3.365014349644      0.251499000790     -0.334562627702
 C         3.676759150158      0.412807991411     -2.572824768786
 H         3.340586487657     -0.501482229641     -3.060875988191
 H         3.080021987368      1.245328209175     -2.955374037734
 H         4.717797663315      0.586650667428     -2.854052275682
 F        -5.659187398027      1.994183635617      1.211714698219
 C        -5.032228297499      1.113920785714      0.434221642169
 C        -3.688881470780      0.844151970383      0.605914660880
 C        -5.726159819995      0.463423161307     -0.570588964697
 C        -2.970216928536     -0.071763304119     -0.153971039484
 F        -3.060586321963      1.527011711115      1.575464331954
 C        -5.055171294754     -0.434875297192     -1.374994579137
 F        -7.017829321666      0.707160520013     -0.762478130680
 C        -3.705063736870     -0.676384320902     -1.163514380683
 B        -1.347006123932     -0.199127144486      0.089593701788
 F        -5.706274666916     -1.057785497482     -2.355311432612
 F        -3.139652306386     -1.544003800177     -2.014563787172
 C        -0.828923226833      1.265984417837     -0.474951056525
 C        -0.682099045739     -1.495544663385     -0.672985960429
 C        -0.904777166103     -0.450589082187      1.656329364223
 C        -0.545353207147      2.380133058305      0.301798429985
 C        -0.895850447365      1.525549623095     -1.840498211834
 C         0.471580817098     -1.516065697879     -1.424691131462
 C        -1.269069983193     -2.747697610081     -0.513095620260
 C        -1.715880726559     -0.809989593617      2.722414863289
 C         0.432028442423     -0.349305034680      1.987331609313
 C        -0.344205902243      3.651035322596     -0.219071673824
 F        -0.436008005693      2.289095292470      1.637787175567
 C        -0.691610603513      2.770742057642     -2.406282079094
 F        -1.201098698659      0.530317041679     -2.682815168290
 C         0.958629581311     -2.630303885205     -2.087582009659
 F         1.245837216465     -0.384607686959     -1.549739484416
 C        -0.818064358017     -3.897303682870     -1.132666754643
 F        -2.350252907412     -2.867908823295      0.261298344191
 C        -1.238970227250     -0.968475401907      4.018160897578
 F        -3.021939312663     -1.015020361405      2.556700789741
 C         0.959102443596     -0.457013248830      3.254571852138
 F         1.332104513099     -0.060669285876      0.980239944066
 C        -0.420937888991      3.851183799878     -1.583031443705
 F        -0.050124047179      4.670271611744      0.584717534353
 F        -0.765424570464      2.944610775715     -3.722243849058
 C         0.305371052542     -3.837100842587     -1.940997208175
 F         2.072532362207     -2.563221805399     -2.816369532917
 F        -1.444343649436     -5.054907869019     -0.963480934301
 C         0.102174055729     -0.780842987248      4.292197735485
 F        -2.065725271087     -1.297585669791      5.002445452709
 F         2.256918731182     -0.251371253583      3.490153201807
 F        -0.213969150842      5.056254934202     -2.100482787435
 F         0.762950231408     -4.925366265803     -2.544961980281
 F         0.567607953479     -0.912999592157      5.526803528658
83
[Cp2ZrMe2AlMe2][B(C6F5)4] isomer 1
 C                  5.32606900    1.08936700   -2.28882200
 C                  4.24617800    1.92029800   -1.90700100
 C                  3.04840700    1.27862200   -2.29343300
 C                  3.38092700    0.04104700   -2.88507500
 C                  4.79544800   -0.07441200   -2.88524000
 C                  5.00332900   -2.47595100   -0.33438100
 C                  4.75358800   -2.08079400    1.00433300
 C                  3.36083200   -1.94200500    1.16919000
 C                  2.74402400   -2.26752000   -0.06586400
 C                  3.75454700   -2.60858900   -0.98844800
 H                  6.37320500    1.30711200   -2.14584000
 H                  4.32339200    2.88165800   -1.42134600
 H                  2.04542300    1.65236700   -2.14601200
 H                  2.67806200   -0.67776500   -3.27565000
 H                  5.36390300   -0.89643500   -3.29302300
 H                  5.97102400   -2.68528600   -0.76607200
 H                  5.50185200   -1.91426700    1.76321000
 H                  2.84212300   -1.65658800    2.07225200
 H                  1.68079300   -2.26633900   -0.24868700
 H                  3.59464900   -2.91365600   -2.01070200
 Zr                 4.05964100   -0.16889100   -0.49054200
 C                  5.93465600    0.74150800    0.71638000
 H                  6.31821700    1.70375800    0.37750200
 H                  6.40886300    0.50660300    1.67758300
 H                  6.40082500   -0.01435300    0.05995600
 F                 -5.79693700    2.93436600    1.14077300
 C                 -5.26142300    2.10803500    0.24555800
 C                 -4.06946000    1.45814800    0.49835200
 C                 -5.89958000    1.89451900   -0.96454000
 C                 -3.46122600    0.57252400   -0.38371700
 F                 -3.48297500    1.71018200    1.67839900
 C                 -5.32707400    1.04122900   -1.88660500
 F                 -7.04555100    2.50909400   -1.23648800
 C                 -4.12791900    0.40911500   -1.58780100
 B                 -1.99216800   -0.04456300    0.01730900
 F                 -5.92500600    0.83794000   -3.05849500
 F                 -3.63802800   -0.38263200   -2.55208200
 C                 -1.04251200    1.30730100   -0.01529900
 C                 -1.49618700   -1.24384800   -1.00378100
 C                 -1.95972300   -0.81541000    1.47439000
 C                 -0.57487100    2.01187700    1.08384000
 C                 -0.81754600    1.93737800   -1.23564200
 C                 -0.27991200   -1.36197300   -1.64575200
 C                 -2.32672700   -2.35097300   -1.16431300
 C                 -3.04758900   -1.21908200    2.23529900
 C                 -0.73655800   -1.22677100    1.97881400
 C                  0.07776600    3.23452200    0.99013900
 F                 -0.68928200    1.52729300    2.32640000
 C                 -0.15472900    3.14302300   -1.37776400
 F                 -1.25495800    1.36252500   -2.36267500
 C                  0.08852500   -2.45907100   -2.40994200
 F                  0.67056300   -0.39724900   -1.55257900
 C                 -2.00838100   -3.46274900   -1.92225000
 F                 -3.51786100   -2.36273800   -0.56379300
 C                 -2.92417200   -1.93432900    3.42106500
 F                 -4.29673200   -0.94000300    1.86105200
 C                 -0.55981600   -1.93167800    3.14989700
 F                  0.39916400   -0.91455600    1.30462100
 C                  0.29749600    3.80386000   -0.24703200
 F                  0.56119200    3.82587100    2.08295300
 F                  0.06395800    3.66925600   -2.58301300
 C                 -0.77851300   -3.52024000   -2.55699500
 F                  1.30107100   -2.50256800   -2.98900700
 F                 -2.85692600   -4.47635100   -2.04203100
 C                 -1.67376200   -2.29287200    3.88639000
 F                 -4.00411600   -2.28575100    4.11107300
 F                  0.66653400   -2.26229800    3.56921100
 F                  0.96738500    4.94789000   -0.35767400
 F                 -0.43432700   -4.57822200   -3.28158800
 F                 -1.54042500   -2.97630500    5.01715200
 Al                 4.30858900    1.41169100    2.00681500
 C                  4.27014100    0.32749800    3.64068200
 H                  4.91708000    0.77440100    4.40053000
 H                  3.26398200    0.30291900    4.06991900
 H                  4.58778000   -0.71047200    3.52376800
 C                  4.52729200    3.35427500    2.02923200
 H                  4.57875600    3.78359600    1.02490900
 H                  3.68494000    3.83162200    2.53705700
 H                  5.43246800    3.65721900    2.56130400
 C                  2.56959900    1.11746200    0.80681300
 H                  2.39856100    2.12525900    0.42954900
 H                  1.92023500    0.45759200    0.19241200
 H                  2.04984100    1.02583500    1.77001000
83
[Cp2ZrMe2AlMe2][B(C6F5)4] isomer 1 in benzene
 C                  5.40196800    1.08599300   -2.27300900
 C                  4.33661400    1.93195800   -1.88318600
 C                  3.12766600    1.31180200   -2.27202800
 C                  3.43904200    0.07347500   -2.87372900
 C                  4.85173400   -0.06522300   -2.87649000
 C                  5.04065900   -2.47880600   -0.33181500
 C                  4.77141900   -2.09190200    1.00589900
 C                  3.37743800   -1.94046200    1.14697800
 C                  2.77913100   -2.24775900   -0.10209100
 C                  3.80299800   -2.59340200   -1.00899300
 H                  6.45288600    1.28476500   -2.12901300
 H                  4.43286000    2.88991500   -1.39404700
 H                  2.13135300    1.70142200   -2.12173300
 H                  2.72528500   -0.63025300   -3.27226900
 H                  5.40653700   -0.89429300   -3.28905700
 H                  6.01419000   -2.69021100   -0.74942700
 H                  5.50873600   -1.94076600    1.77886500
 H                  2.84767400   -1.65547200    2.04344300
 H                  1.71961200   -2.23529400   -0.30426100
 H                  3.66272100   -2.88820100   -2.03724500
 Zr                 4.12304300   -0.16308700   -0.48455100
 C                  5.97067800    0.74091500    0.76049100
 H                  6.36708400    1.69802900    0.42145900
 H                  6.44757300    0.49697700    1.71824200
 H                  6.42986300   -0.02013100    0.10259300
 F                 -5.82822400    2.90973800    1.18505100
 C                 -5.29176000    2.09617000    0.27634300
 C                 -4.09787100    1.44614900    0.51813500
 C                 -5.93248800    1.89779500   -0.93421300
 C                 -3.48829100    0.57379000   -0.37606100
 F                 -3.51240900    1.68492100    1.70185200
 C                 -5.35980900    1.05804500   -1.86730200
 F                 -7.08166700    2.51377200   -1.19573900
 C                 -4.15867300    0.42466500   -1.57973900
 B                 -2.01373600   -0.04288100    0.01315300
 F                 -5.96068800    0.86820100   -3.04186200
 F                 -3.67200400   -0.35365900   -2.55706900
 C                 -1.06920200    1.31116200   -0.00598500
 C                 -1.51431400   -1.22654800   -1.02283800
 C                 -1.97879700   -0.83195200    1.46033200
 C                 -0.58963600    1.99910600    1.09803900
 C                 -0.85367000    1.95689400   -1.21926400
 C                 -0.29524400   -1.32944300   -1.66474000
 C                 -2.33722900   -2.33634800   -1.19481400
 C                 -3.06473800   -1.25257900    2.21344500
 C                 -0.75261300   -1.24590500    1.95827900
 C                  0.06792100    3.21943100    1.01453600
 F                 -0.70551000    1.50275000    2.33668700
 C                 -0.18881700    3.16173400   -1.35146900
 F                 -1.30628900    1.39890300   -2.35019500
 C                  0.08147400   -2.41829400   -2.43719000
 F                  0.64352100   -0.35867300   -1.56306600
 C                 -2.01063900   -3.43887300   -1.96123200
 F                 -3.53257100   -2.36088700   -0.59679900
 C                 -2.94022900   -1.98730200    3.38613200
 F                 -4.31777300   -0.97201200    1.84350200
 C                 -0.57599700   -1.97100300    3.11750100
 F                  0.37854700   -0.91860200    1.29028600
 C                  0.27702500    3.80490400   -0.21661800
 F                  0.55491000    3.79913400    2.11205500
 F                  0.01396200    3.70652500   -2.55156500
 C                 -0.77973000   -3.48308100   -2.59330400
 F                  1.29188000   -2.45072900   -3.01447100
 F                 -2.85484500   -4.45754300   -2.09178700
 C                 -1.68961200   -2.34890000    3.84574200
 F                 -4.02166400   -2.35520400    4.06948100
 F                  0.64838800   -2.30684100    3.53426300
 F                  0.94374600    4.95169500   -0.31758600
 F                 -0.42978300   -4.53405700   -3.32653000
 F                 -1.55570500   -3.05241900    4.96542300
 Al                 4.33800500    1.39615500    2.02286400
 C                  4.25401000    0.30664600    3.65271400
 H                  4.89576900    0.74338400    4.42288500
 H                  3.24034000    0.29561700    4.06488300
 H                  4.56136900   -0.73429400    3.53422300
 C                  4.53397800    3.34202700    2.07243000
 H                  4.59105400    3.78246700    1.07320700
 H                  3.68321100    3.80368700    2.58092000
 H                  5.43316300    3.64313800    2.61573500
 C                  2.60031600    1.11294600    0.80285100
 H                  2.43401000    2.12717500    0.44070700
 H                  1.96162900    0.46348800    0.16825400
 H                  2.07529000    1.00465900    1.76087300
83
[Cp2ZrMe2AlMe2][B(C6F5)4] isomer 2
 C                  3.88950100    2.64998500   -0.52872200
 C                  2.62650500    2.15455100   -0.13230600
 C                  2.07925100    1.42290200   -1.20884500
 C                  2.99794000    1.48901900   -2.28842400
 C                  4.11036000    2.24956000   -1.86801600
 C                  4.96929200   -2.20652900   -0.74332400
 C                  3.94302900   -2.28244200    0.21975600
 C                  2.71615300   -1.97469900   -0.42243800
 C                  2.98409200   -1.72948600   -1.78651300
 C                  4.37760000   -1.85337300   -1.98482100
 H                  4.55665100    3.24764900    0.07388600
 H                  2.15988600    2.28719700    0.83257000
 H                  1.12983200    0.91006600   -1.20251400
 H                  2.85427100    1.05692600   -3.26695800
 H                  4.97716600    2.48883100   -2.46493200
 H                  6.01811100   -2.38941200   -0.56689400
 H                  4.05928800   -2.52975500    1.26378600
 H                  1.73617200   -1.96139400    0.02854100
 H                  2.24018500   -1.49741000   -2.53314400
 H                  4.89627500   -1.74149200   -2.92568100
 Zr                 4.06755800    0.13157100   -0.48445000
 C                  4.19531700    0.37534300    1.89073600
 H                  3.15834300    0.06192800    1.65209000
 H                  4.41053000   -0.30508700    2.72369100
 H                  4.09837500    1.38308000    2.29603500
 F                 -0.01125100   -2.82587200   -3.40159400
 C                 -1.16143200   -2.49972500   -2.80143500
 C                 -1.18819700   -1.55659000   -1.79702000
 C                 -2.34618300   -3.10539600   -3.18013500
 C                 -2.32820200   -1.13691900   -1.13057000
 F                  0.01229000   -1.00775500   -1.47467600
 C                 -3.51436300   -2.74437300   -2.53664600
 F                 -2.35615400   -4.02089300   -4.14238500
 C                 -3.48747200   -1.78549100   -1.53044400
 B                 -2.16291100   -0.05394500    0.10130700
 F                 -4.65776600   -3.32660900   -2.88233400
 F                 -4.66158800   -1.51946800   -0.95721700
 C                 -1.33971400   -0.96061800    1.21412000
 C                 -3.58053300    0.53865900    0.68137500
 C                 -1.38775600    1.32226900   -0.37785300
 C                 -0.00944600   -0.87585800    1.57524900
 C                 -2.00334300   -2.05054300    1.77567200
 C                 -3.95823800    0.62316000    2.01227300
 C                 -4.45869300    1.14605100   -0.20850500
 C                 -1.25932200    1.78053600   -1.68263100
 C                 -0.94881500    2.21899000    0.59049400
 C                  0.61978000   -1.77048600    2.42887300
 F                  0.80387600    0.09452600    1.08613600
 C                 -1.42426400   -2.95859600    2.64286400
 F                 -3.28675400   -2.25644100    1.47510800
 C                 -5.13472500    1.22737300    2.43358600
 F                 -3.18886700    0.11692200    2.98635600
 C                 -5.64028700    1.75645000    0.16361800
 F                 -4.16316500    1.14978300   -1.51671300
 C                 -0.70760000    3.01318100   -2.01052000
 F                 -1.63519500    1.03238800   -2.72611900
 C                 -0.37967800    3.44665200    0.30826700
 F                 -1.06191000    1.89659300    1.88562800
 C                 -0.08686200   -2.81983000    2.97470900
 F                  1.92959300   -1.63425700    2.69996400
 F                 -2.12508900   -3.96659600    3.14770200
 C                 -5.98289300    1.79625900    1.50456100
 F                 -5.44761600    1.27007300    3.72700400
 F                 -6.44358000    2.30868700   -0.74242800
 C                 -0.25628400    3.84968800   -1.01028500
 F                 -0.57339000    3.37692700   -3.28457000
 F                  0.07977100    4.23079000    1.28465900
 F                  0.50801700   -3.68476200    3.78798300
 F                 -7.11131400    2.38109700    1.89180400
 F                  0.31784700    5.01155900   -1.30609600
 C                  6.43287800    0.54290800   -0.68452500
 H                  6.75684700    1.58149000   -0.75028200
 H                  7.32589800   -0.08663000   -0.59650200
 Al                 6.28699300    0.30208300    1.46335700
 C                  7.03190300   -1.43601500    1.99275700
 H                  7.98706500   -1.63459400    1.49753000
 H                  7.24128800   -1.43437900    3.06627700
 H                  6.38544400   -2.29522700    1.80209100
 C                  7.01643500    1.98302300    2.15113900
 H                  6.93682500    2.03326500    3.24005600
 H                  8.07728400    2.08744500    1.90916000
 H                  6.50409300    2.86129400    1.74973600
 H                  6.08728100    0.27826400   -1.70107100
83
[Cp2ZrMe2AlMe2][B(C6F5)4] isomer 2 in benzene
 C                  3.92274500    2.65665900   -0.49794800
 C                  2.66564300    2.14497400   -0.10242900
 C                  2.12026500    1.42269400   -1.18669800
 C                  3.03445400    1.51012500   -2.26926400
 C                  4.14150300    2.27549300   -1.84292900
 C                  5.01984700   -2.20001300   -0.77753700
 C                  3.99818200   -2.28584800    0.18964900
 C                  2.76881800   -1.96661400   -0.44225000
 C                  3.03158700   -1.70543200   -1.80512700
 C                  4.42333900   -1.83050900   -2.01184800
 H                  4.58688900    3.25318100    0.10921900
 H                  2.20515900    2.26169900    0.86745000
 H                  1.17596200    0.90032100   -1.18336000
 H                  2.89537300    1.08587700   -3.25202300
 H                  5.00560300    2.52658300   -2.43912500
 H                  6.06948600   -2.38773200   -0.61052500
 H                  4.12133500   -2.54821800    1.22925300
 H                  1.79172300   -1.95679200    0.01526500
 H                  2.28966400   -1.45756300   -2.54848500
 H                  4.93839400   -1.70332900   -2.95287100
 Zr                 4.12293500    0.13689100   -0.48953100
 C                  4.23576800    0.34071500    1.88925800
 H                  3.20103400    0.02646300    1.64373200
 H                  4.45750400   -0.35151400    2.71085700
 H                  4.13491300    1.34142200    2.31070000
 F                 -0.06035300   -2.89836800   -3.36307400
 C                 -1.20353000   -2.54798800   -2.76688800
 C                 -1.21989500   -1.58498200   -1.78051600
 C                 -2.39394900   -3.15059900   -3.13228900
 C                 -2.35818000   -1.14587800   -1.12103400
 F                 -0.01916700   -1.04084100   -1.46698200
 C                 -3.55817100   -2.76855400   -2.49601700
 F                 -2.41303300   -4.08534600   -4.07736400
 C                 -3.52217400   -1.79172800   -1.50870200
 B                 -2.18215100   -0.05209600    0.09935100
 F                 -4.70866200   -3.34854400   -2.83015200
 F                 -4.69683800   -1.50618400   -0.93938900
 C                 -1.37007100   -0.95527800    1.22084200
 C                 -3.59807000    0.55966500    0.66920600
 C                 -1.39468600    1.31297000   -0.38907300
 C                 -0.03677000   -0.87853100    1.57657600
 C                 -2.04139800   -2.03409500    1.79164500
 C                 -3.97949600    0.66331900    1.99754000
 C                 -4.46927100    1.16502300   -0.22879900
 C                 -1.25353400    1.75708400   -1.69684700
 C                 -0.95518100    2.21606200    0.57269300
 C                  0.58727700   -1.77274600    2.43475300
 F                  0.77685200    0.08383000    1.08192700
 C                 -1.46752400   -2.94122900    2.66199400
 F                 -3.33090100   -2.23004600    1.49780500
 C                 -5.15107700    1.28381600    2.40851000
 F                 -3.21968000    0.16121500    2.98165800
 C                 -5.64577400    1.79046400    0.13341000
 F                 -4.17400300    1.15111900   -1.53751300
 C                 -0.69005500    2.98153700   -2.03283500
 F                 -1.63591100    1.00416000   -2.73609300
 C                 -0.37612000    3.43676100    0.28272000
 F                 -1.08222200    1.90815100    1.87113100
 C                 -0.12860100   -2.81193800    2.98852200
 F                  1.89429100   -1.64377900    2.70693200
 F                 -2.17769100   -3.94044600    3.17682600
 C                 -5.99169400    1.84985300    1.47208600
 F                 -5.46686700    1.34466700    3.70214600
 F                 -6.44306500    2.33926500   -0.78245300
 C                 -0.24034300    3.82514400   -1.03854400
 F                 -0.54870300    3.33332900   -3.31043700
 F                  0.07483800    4.23072400    1.25512800
 F                  0.45829400   -3.67691000    3.80842400
 F                 -7.11649700    2.45045600    1.84995500
 F                  0.34014600    4.98201600   -1.34266400
 C                  6.47729200    0.55735100   -0.67532800
 H                  6.79739800    1.59806600   -0.72650600
 H                  7.37273000   -0.07073000   -0.60021100
 Al                 6.33371800    0.28287200    1.46520200
 C                  7.08262900   -1.45829400    1.97725100
 H                  8.04399000   -1.63869000    1.48740500
 H                  7.27799100   -1.46812100    3.05345000
 H                  6.44416000   -2.31833100    1.76474100
 C                  7.04632400    1.95620500    2.18856100
 H                  6.96334300    1.97852300    3.27823400
 H                  8.10601100    2.07370100    1.94751400
 H                  6.52337400    2.83556600    1.80379100
 H                  6.13490000    0.30694600   -1.69777100
83
[Cp2ZrMe2AlMe2][B(C6F5)4] isomer 3
 C                 -5.20577100   -2.03614800    1.32682500
 C                 -4.12567500   -1.50764500    2.07218700
 C                 -2.92580300   -1.92561500    1.45424300
 C                 -3.25976900   -2.68621700    0.31300600
 C                 -4.67532700   -2.75739800    0.23579700
 C                 -5.05818500   -0.55532600   -2.45944900
 C                 -4.83006900    0.82961700   -2.25985000
 C                 -3.43770800    1.04030600   -2.19632300
 C                 -2.80000400   -0.21465600   -2.37129800
 C                 -3.79841100   -1.19509900   -2.54484400
 H                 -6.25328800   -1.90776600    1.55203800
 H                 -4.20148400   -0.90491600    2.96462400
 H                 -1.92587100   -1.68030000    1.77892700
 H                 -2.55881000   -3.13848900   -0.37083100
 H                 -5.24319100   -3.29103700   -0.51106600
 H                 -6.02083800   -1.03181700   -2.57297000
 H                 -5.59105900    1.58883700   -2.17154600
 H                 -2.93951100    1.98991600   -2.06700600
 H                 -1.73348900   -0.37534100   -2.39300900
 H                 -3.62279200   -2.24577800   -2.71378100
 Zr                -4.04069200   -0.37097500   -0.18614500
 C                 -2.58562700    1.14320200    0.89280000
 H                 -1.91838700    0.48026300    0.29998100
 H                 -2.11441900    2.11032700    0.67570300
 H                 -2.36856400    0.90431200    1.93279400
 F                  5.23356800    2.67977900   -2.50754900
 C                  4.97180400    2.03670200   -1.37188800
 C                  3.79348500    1.33721600   -1.20344300
 C                  5.88773200    2.06704700   -0.33387700
 C                  3.46030700    0.63196800   -0.05308000
 F                  2.93287400    1.34734500   -2.23492600
 C                  5.59787400    1.40070800    0.84007000
 F                  7.02845900    2.73488200   -0.46560600
 C                  4.39983600    0.70954300    0.96333500
 B                  1.97491000   -0.06567100    0.03544800
 F                  6.46553100    1.43373700    1.84853200
 F                  4.19644300    0.11540200    2.14528000
 C                  0.99199400    1.26665300    0.01487700
 C                  1.78517100   -1.03899100    1.34950300
 C                  1.65700100   -1.10994500   -1.20286700
 C                  0.26454000    1.74299200   -1.06464300
 C                  1.05341100    2.14515500    1.09376200
 C                  0.74562200   -1.02254100    2.25938400
 C                  2.67521200   -2.09427500    1.52243000
 C                  2.56257000   -1.63254100   -2.11565900
 C                  0.38386400   -1.64688700   -1.30395100
 C                 -0.34980200    2.98898700   -1.08860700
 F                  0.10692400    1.01124100   -2.18183900
 C                  0.44465500    3.38703400    1.12246200
 F                  1.75798000    1.80191800    2.17449100
 C                  0.59441300   -1.94907200    3.28047000
 F                 -0.22861400   -0.09067900    2.18715000
 C                  2.57518500   -3.03635800    2.52916300
 F                  3.70160000   -2.22723000    0.67569700
 C                  2.21945100   -2.57299700   -3.08166000
 F                  3.84021000   -1.25824900   -2.11610500
 C                 -0.00464700   -2.57557500   -2.24600600
 F                 -0.58352200   -1.24294000   -0.43755100
 C                 -0.25979400    3.81989500    0.01016800
 F                 -1.04761700    3.38288600   -2.15919500
 F                  0.53562400    4.17315100    2.19016600
 C                  1.51846900   -2.96420800    3.42193000
 F                 -0.45180800   -1.87415800    4.10896200
 F                  3.46857300   -4.01360200    2.64452900
 C                  0.92571700   -3.04948900   -3.15273800
 F                  3.13026000   -3.02556300   -3.93474300
 F                 -1.27097200   -3.02644800   -2.28671400
 F                 -0.85430800    5.00956900    0.00854200
 F                  1.39014400   -3.86362300    4.39072700
 F                  0.57638400   -3.94803400   -4.06586600
 C                 -5.94520100    0.87869800    0.59685200
 H                 -6.29159000    0.66346900    1.60753600
 H                 -6.39963700    0.10579300   -0.04744000
 Al                -4.36004200    2.31316200    1.02619200
 C                 -4.57841300    2.63128300    2.94328200
 H                 -5.52253800    3.13682400    3.16174200
 H                 -4.55819800    1.70807900    3.52828200
 H                 -3.78115900    3.27280200    3.32745800
 C                 -4.37981000    3.77308700   -0.28327600
 H                 -3.39873100    4.25492600   -0.34491300
 H                 -4.65798900    3.49794300   -1.30218300
 H                 -5.07877500    4.55036900    0.03831900
 H                 -6.46538700    1.77869100    0.24505300
83
[Cp2ZrMe2AlMe2][B(C6F5)4] isomer 3 in benzene
 C                 -5.25177600   -2.03522000    1.33452900
 C                 -4.17695600   -1.49304700    2.07766700
 C                 -2.97284100   -1.90493100    1.46226200
 C                 -3.29964300   -2.67549700    0.32553000
 C                 -4.71482600   -2.75773600    0.24727500
 C                 -5.10381200   -0.56592000   -2.46226700
 C                 -4.87535400    0.82007800   -2.26826400
 C                 -3.48332100    1.02880200   -2.19568900
 C                 -2.84565300   -0.22822900   -2.35770300
 C                 -3.84488700   -1.20807600   -2.53526600
 H                 -6.30075700   -1.91309600    1.55735100
 H                 -4.26068800   -0.88793100    2.96805100
 H                 -1.97520900   -1.65114200    1.78719200
 H                 -2.59589600   -3.13081600   -0.35351400
 H                 -5.27825200   -3.29824600   -0.49814900
 H                 -6.06660700   -1.04220100   -2.57659700
 H                 -5.63692400    1.58004700   -2.19047800
 H                 -2.98654500    1.97887800   -2.06601500
 H                 -1.77944100   -0.39165600   -2.37122600
 H                 -3.67422200   -2.26082100   -2.69727700
 Zr                -4.10305500   -0.37144800   -0.18498500
 C                 -2.61803700    1.14278600    0.87248700
 H                 -1.96141800    0.46756600    0.28388200
 H                 -2.15335800    2.10749100    0.63452800
 H                 -2.39178300    0.91986900    1.91418900
 F                  5.26550900    2.65617600   -2.52518600
 C                  4.99982600    2.02235800   -1.38341200
 C                  3.82073000    1.32496400   -1.21282400
 C                  5.91328800    2.06150400   -0.34447600
 C                  3.48342300    0.62888600   -0.05801500
 F                  2.96511200    1.32875300   -2.24824500
 C                  5.61963800    1.40505600    0.83313500
 F                  7.05588600    2.72826500   -0.47900200
 C                  4.42140300    0.71513500    0.95884600
 B                  1.99473900   -0.06649100    0.03307900
 F                  6.48571100    1.44609600    1.84498300
 F                  4.21795900    0.13034800    2.14663000
 C                  1.01449900    1.26611500    0.00600700
 C                  1.80437700   -1.03066700    1.35362500
 C                  1.67861200   -1.11757600   -1.19842600
 C                  0.28072800    1.73400100   -1.07303100
 C                  1.07838800    2.15094400    1.07862300
 C                  0.76228400   -1.00700800    2.26159900
 C                  2.69304200   -2.08506100    1.53430400
 C                  2.58359200   -1.64753200   -2.10609400
 C                  0.40298800   -1.65160400   -1.29746900
 C                 -0.33546600    2.97881100   -1.10144100
 F                  0.12205100    0.99604400   -2.18541200
 C                  0.46758800    3.39107000    1.10300400
 F                  1.78965100    1.81549500    2.16016200
 C                  0.61094800   -1.92756000    3.28839000
 F                 -0.20777800   -0.07472300    2.18340600
 C                  2.59058200   -3.02137700    2.54517000
 F                  3.72433400   -2.22327200    0.69125800
 C                  2.23987000   -2.59218500   -3.06633300
 F                  3.86540300   -1.27600200   -2.10714700
 C                  0.01355900   -2.58483300   -2.23500000
 F                 -0.55999900   -1.23964300   -0.43514800
 C                 -0.24232600    3.81604900   -0.00805600
 F                 -1.03539700    3.36626100   -2.17206800
 F                  0.56409400    4.18415200    2.16658100
 C                  1.53341900   -2.94287500    3.43564000
 F                 -0.43207800   -1.84668700    4.11915600
 F                  3.48503500   -3.99958000    2.66759000
 C                  0.94555300   -3.06516000   -3.13675500
 F                  3.15309300   -3.05285200   -3.91601100
 F                 -1.25049500   -3.03223100   -2.27678100
 F                 -0.83735400    5.00538000   -0.01403000
 F                  1.40418800   -3.83718400    4.41058100
 F                  0.59801400   -3.96911500   -4.04624900
 C                 -5.98641900    0.89889500    0.60588000
 H                 -6.33475500    0.67670600    1.61457800
 H                 -6.43430000    0.12206300   -0.04115200
 Al                -4.40093000    2.31335700    1.01792500
 C                 -4.57770000    2.65075600    2.93667400
 H                 -5.51426900    3.16572500    3.16555100
 H                 -4.55507500    1.73081200    3.52673000
 H                 -3.76725800    3.28871400    3.29904400
 C                 -4.39979000    3.77461200   -0.29295000
 H                 -3.40706400    4.22933600   -0.37327100
 H                 -4.70579600    3.50211600   -1.30470500
 H                 -5.07311000    4.56921500    0.04070500
 H                 -6.52030300    1.79062400    0.25287200	
83
[Cp2ZrMe2AlMe2][B(C6F5)4] isomer 4
 C                  4.88429400   -2.46933400   -0.74705500
 C                  4.81337700   -1.51641800   -1.79501200
 C                  3.45783500   -1.19155100   -2.00308500
 C                  2.68394400   -1.95736900   -1.09553300
 C                  3.56079000   -2.75208100   -0.32879100
 C                  4.64067700   -1.33132600    2.55148000
 C                  5.15184400   -0.01496700    2.56561500
 C                  4.06057000    0.88258600    2.51465800
 C                  2.87115500    0.11825500    2.49898300
 C                  3.22442100   -1.24740800    2.51178400
 H                  5.78273500   -2.93467100   -0.36943300
 H                  5.65301100   -1.11060100   -2.33732900
 H                  3.06269000   -0.50080800   -2.73193600
 H                  1.60892400   -1.93835300   -1.00794700
 H                  3.26796000   -3.45076200    0.44000100
 H                  5.22057100   -2.24067200    2.59821000
 H                  6.19484600    0.25804700    2.60518900
 H                  4.12004900    1.96071300    2.51224600
 H                  1.86195400    0.50171800    2.47989700
 H                  2.53160100   -2.07361000    2.51533500
 Zr                 4.03957000   -0.37704600    0.31763700
 C                  6.04863700    0.83389100   -0.24551100
 H                  6.60136400    0.98609700   -1.18075400
 H                  6.43683200    1.53434000    0.49365200
 H                  6.42018900   -0.15947100    0.06323100
 F                 -5.55147700    2.48779700    2.36676500
 C                 -5.12989200    1.99311600    1.20514700
 C                 -3.94884300    1.28314900    1.11859700
 C                 -5.87892800    2.19168500    0.05765500
 C                 -3.45595800    0.72775100   -0.05614500
 F                 -3.25388300    1.12539000    2.25658300
 C                 -5.42492400    1.67784000   -1.14069500
 F                 -7.01783000    2.87372900    0.10986400
 C                 -4.23145600    0.96958300   -1.17913800
 B                 -1.98562200   -0.00402000   -0.01336700
 F                 -6.13153900    1.87248100   -2.25169600
 F                 -3.86174400    0.52732100   -2.38788600
 C                 -0.98892300    1.27310200    0.30501800
 C                 -1.62190400   -0.81706300   -1.40386700
 C                 -1.88135300   -1.21183300    1.10757200
 C                 -0.39277000    1.57395200    1.51944300
 C                 -0.86549400    2.27315000   -0.65542300
 C                 -0.46676600   -0.72987600   -2.15743200
 C                 -2.50424900   -1.80295500   -1.83903700
 C                 -2.94239100   -1.86061000    1.72479000
 C                 -0.64601100   -1.78374700    1.36500600
 C                  0.29246700    2.75675900    1.76594500
 F                 -0.42964300    0.71452000    2.55097400
 C                 -0.19262600    3.46482500   -0.45534400
 F                 -1.42634700    2.09883500   -1.85593200
 C                 -0.20185200   -1.51710700   -3.26891100
 F                  0.51683800    0.14284400   -1.83947600
 C                 -2.29047500   -2.60764700   -2.94236200
 F                 -3.64438300   -1.99814700   -1.17048200
 C                 -2.78713500   -2.97601600    2.54049200
 F                 -4.19790000   -1.44646200    1.56056800
 C                 -0.44345400   -2.89668900    2.15250300
 F                  0.47192200   -1.23661600    0.81667200
 C                  0.39297000    3.71152500    0.77490800
 F                  0.89596700    2.95708300    2.94159700
 F                 -0.08292900    4.36480600   -1.42947100
 C                 -1.12029400   -2.46443300   -3.67001400
 F                  0.94651700   -1.37143500   -3.93869600
 F                 -3.18427600   -3.51986700   -3.30794300
 C                 -1.52983600   -3.50477500    2.75446000
 F                 -3.84276400   -3.54938900    3.10658200
 F                  0.78878700   -3.40004400    2.33047500
 F                  1.08421900    4.82880600    0.98247800
 F                 -0.88290700   -3.23067300   -4.72798900
 F                 -1.36114000   -4.57780400    3.51842400
 C                  2.71363100    1.44236500   -0.38585300
 H                  2.27570800    1.79206300   -1.32929600
 H                  2.54318300    2.20997900    0.36793300
 H                  1.99354600    0.62926000   -0.14424300
 Al                 4.57007400    2.10341800   -1.21326200
 C                  4.84427900    3.84902900   -0.37623600
 H                  4.06355600    4.55347900   -0.67574400
 H                  4.82609600    3.79862600    0.71581200
 H                  5.79935200    4.29327900   -0.66743700
 C                  4.65852900    1.83912000   -3.15516700
 H                  4.93677100    0.83329600   -3.47667800
 H                  3.70063000    2.07045700   -3.63015500
 H                  5.39009100    2.52568800   -3.59013900
83
[Cp2ZrMe2AlMe2][B(C6F5)4] isomer 4 in benzene
 C                 -4.96506400   -2.42212900    0.86761800
 C                 -4.84016300   -1.43064800    1.87465300
 C                 -3.47203900   -1.12858900    2.02578000
 C                 -2.74410200   -1.94303100    1.12092500
 C                 -3.66387400   -2.74987500    0.41795500
 C                 -4.66747200   -1.43118800   -2.50014700
 C                 -5.20457500   -0.12668500   -2.56436300
 C                 -4.13198100    0.79433400   -2.53538100
 C                 -2.92732400    0.05485700   -2.48330500
 C                 -3.25340300   -1.31745800   -2.45162400
 H                 -5.88554200   -2.87860300    0.53430200
 H                 -5.65394100   -0.98668000    2.42670900
 H                 -3.04136500   -0.41651900    2.71268800
 H                 -1.67212700   -1.95107700    0.99645500
 H                 -3.41641500   -3.48594300   -0.33167000
 H                 -5.22919500   -2.35295500   -2.51665200
 H                 -6.25284300    0.12349400   -2.62001100
 H                 -4.21595500    1.87030700   -2.57244100
 H                 -1.92647200    0.46014900   -2.46786100
 H                 -2.54634800   -2.13087900   -2.42105800
 Zr                -4.10938400   -0.38888600   -0.29958100
 C                 -6.09628400    0.86361000    0.22685800
 H                 -6.65999500    1.05029800    1.14963300
 H                 -6.48689300    1.52572300   -0.54591400
 H                 -6.46258600   -0.14593800   -0.03840400
 F                  5.57226200    2.49981600   -2.35588700
 C                  5.14726200    2.00600300   -1.19327600
 C                  3.97145000    1.28725400   -1.11129200
 C                  5.88859800    2.21498700   -0.04350900
 C                  3.47513500    0.73177400    0.06202000
 F                  3.28704400    1.12124000   -2.25465000
 C                  5.43143300    1.70167700    1.15292600
 F                  7.02355800    2.90642700   -0.09186200
 C                  4.24350900    0.98426300    1.18734200
 B                  2.00736600   -0.00993200    0.01362400
 F                  6.13098600    1.90596100    2.26874200
 F                  3.87300200    0.54453000    2.39767600
 C                  1.00646800    1.26018700   -0.31538100
 C                  1.64048700   -0.81710100    1.40542500
 C                  1.91990000   -1.22141800   -1.10305600
 C                  0.40715600    1.54951300   -1.53114800
 C                  0.87952100    2.26612500    0.63755900
 C                  0.47792200   -0.73096000    2.14915700
 C                  2.52416600   -1.79584800    1.85101700
 C                  2.98726000   -1.85957500   -1.71830100
 C                  0.68870400   -1.80416900   -1.36198800
 C                 -0.28038800    2.72898000   -1.78548300
 F                  0.44950000    0.68442000   -2.55744500
 C                  0.20390500    3.45415100    0.42972100
 F                  1.44379300    2.10274400    1.84010400
 C                  0.21067700   -1.51442600    3.26301300
 F                 -0.50256000    0.13746600    1.82108000
 C                  2.30624800   -2.59704900    2.95517300
 F                  3.67366200   -1.98716700    1.19289500
 C                  2.84393300   -2.97282700   -2.53745200
 F                  4.24219400   -1.43556700   -1.54903800
 C                  0.49814400   -2.91491000   -2.15613800
 F                 -0.43004200   -1.27043700   -0.81104100
 C                 -0.38226000    3.69073700   -0.80164400
 F                 -0.87927100    2.92228800   -2.96405200
 F                  0.09708800    4.36276800    1.39728200
 C                  1.13096100   -2.45584200    3.67327600
 F                 -0.93853300   -1.37035900    3.92913100
 F                  3.20388200   -3.50411300    3.33180100
 C                  1.59215300   -3.51011200   -2.75717100
 F                  3.90827700   -3.53620600   -3.10277500
 F                 -0.72585600   -3.42697900   -2.34230000
 F                 -1.07026500    4.80800800   -1.01886900
 F                  0.89120400   -3.21860500    4.73461500
 F                  1.43634500   -4.58193400   -3.52721800
 C                 -2.75149200    1.44071800    0.34515500
 H                 -2.31969900    1.81279600    1.28253900
 H                 -2.57503000    2.18658400   -0.42890400
 H                 -2.04035500    0.61555100    0.12592700
 Al                -4.61588900    2.14814100    1.13677600
 C                 -4.85225000    3.86972300    0.23750600
 H                 -4.06925500    4.57467500    0.53023300
 H                 -4.81675600    3.78150600   -0.85177300
 H                 -5.80837100    4.33037500    0.49845000
 C                 -4.68444100    1.97868200    3.08973700
 H                 -4.84925300    0.96780400    3.46763900
 H                 -3.75957600    2.34408300    3.54583600
 H                 -5.49069200    2.60340000    3.48468300
83
[Cp2ZrMe2AlMe2][B(C6F5)4] isomer 5
 Zr                -4.04264000   -0.13583700    0.45801000
 C                 -3.96878600    0.65410400   -1.80043400
 H                 -2.93372900    0.39340300   -1.49663500
 H                 -4.12133400    0.02233400   -2.67767400
 H                 -3.84771600    1.68670600   -2.14040900
 F                 -0.32620100   -2.78191300    3.20700800
 C                  0.87385600   -2.48169900    2.68912000
 C                  0.99216700   -1.53834500    1.69190300
 C                  2.01271000   -3.11311200    3.15494500
 C                  2.18830000   -1.13293800    1.12299100
 F                 -0.16997500   -0.96611600    1.28199900
 C                  3.23291400   -2.77237800    2.60413900
 F                  1.92982700   -4.03118200    4.11104200
 C                  3.30087000   -1.80628100    1.60636400
 B                  2.14263900   -0.02468800   -0.09691000
 F                  4.33511700   -3.37783100    3.03250000
 F                  4.52081700   -1.55638600    1.13143100
 C                  1.40854100   -0.89134200   -1.29878300
 C                  3.61398500    0.56004600   -0.53101600
 C                  1.33780500    1.35103700    0.33774800
 C                  0.11636200   -0.76520600   -1.76834900
 C                  2.09659100   -1.97549800   -1.84063700
 C                  4.11687100    0.66542000   -1.81820200
 C                  4.41140100    1.13618400    0.45069000
 C                  1.06409100    1.77735700    1.63049700
 C                  1.00784400    2.27217800   -0.65188300
 C                 -0.45675500   -1.60893700   -2.70789900
 F                 -0.71626900    0.19951600   -1.30798400
 C                  1.57490100   -2.83678800   -2.78839500
 F                  3.34479900   -2.22093700   -1.43774600
 C                  5.33524200    1.26149100   -2.11317500
 F                  3.43691000    0.19033300   -2.87078400
 C                  5.63007300    1.73759100    0.20526200
 F                  3.99409400    1.11500400    1.72563900
 C                  0.47404900    3.00021200    1.92469700
 F                  1.31827100    1.00246200    2.69226800
 C                  0.40328100    3.49193400   -0.40656500
 F                  1.26603100    1.97929900   -1.93187300
 C                  0.27446800   -2.65356500   -3.23055500
 F                 -1.73425600   -1.42681400   -3.07965100
 F                  2.29543000   -3.84298600   -3.26943100
 C                  6.09844800    1.79953900   -1.09621100
 F                  5.77002600    1.32571600   -3.36980100
 F                  6.35097100    2.25910300    1.19501600
 C                  0.13302700    3.86068700    0.90105700
 F                  0.19239700    3.32906600    3.18400700
 F                  0.07696500    4.31150800   -1.40442400
 F                 -0.26266000   -3.47480400   -4.12525900
 F                  7.26559600    2.37566800   -1.36278100
 F                 -0.46800600    5.01760300    1.16194600
 C                 -3.29921500    2.25031000    0.77048100
 C                 -2.18950600    1.41908800    1.06964200
 C                 -2.49035500    0.69660900    2.24405300
 C                 -3.79778500    1.05029200    2.65301200
 C                 -4.28928500    2.02458100    1.74697000
 C                 -4.91474800   -2.46503600   -0.00605700
 C                 -3.79126200   -2.29187600   -0.83751700
 C                 -2.64859400   -2.15863100   -0.00956100
 C                 -3.06727100   -2.27887800    1.33539500
 C                 -4.46948200   -2.44994800    1.34157500
 H                 -3.36637000    2.94213400   -0.05520400
 H                 -1.27186300    1.34301900    0.50628800
 H                 -1.82405300    0.00511200    2.73506700
 H                 -5.25010600    2.51269600    1.79909800
 H                 -5.93234100   -2.59932400   -0.33785700
 H                 -3.79144400   -2.26332400   -1.91577200
 H                 -1.62882400   -2.01838700   -0.33471200
 H                 -2.41618200   -2.25798500    2.19505900
 H                 -4.30974300    0.68241800    3.52998500
 H                 -5.08842800   -2.58618200    2.21610100
 C                 -6.43276700    0.16291500    0.57125700
 H                 -6.99884300    1.06634500    0.81542100
 H                 -7.13636100   -0.60610000    0.24987100
 Al                -6.05284000    0.96333600   -1.41113800
 C                 -7.01707200   -0.24017800   -2.61767300
 H                 -6.65657200   -1.27076200   -2.54556000
 H                 -8.08990300   -0.25439400   -2.40914700
 H                 -6.90428000    0.06506000   -3.66107300
 C                 -6.37710200    2.89335700   -1.31197500
 H                 -6.13869900    3.38544500   -2.25870300
 H                 -7.42909700    3.10978900   -1.10707300
 H                 -5.78976000    3.39352400   -0.53704800
 H                 -6.10085000   -0.18054700    1.56935100
83
[Cp2ZrMe2AlMe2][B(C6F5)4] isomer 5 in benzene
 Zr                 4.08406800   -0.11423900   -0.46944700
 C                  4.00238900    0.63700200    1.80203800
 H                  2.96851300    0.37572700    1.49618500
 H                  4.15696600   -0.00102900    2.67467000
 H                  3.88563300    1.66727100    2.14944400
 F                  0.31695500   -2.78904100   -3.20188600
 C                 -0.87989600   -2.48548600   -2.68465600
 C                 -0.99898900   -1.53427300   -1.69430300
 C                 -2.01749700   -3.12399300   -3.14364500
 C                 -2.19811600   -1.13174300   -1.12641600
 F                  0.15781700   -0.95579900   -1.28885900
 C                 -3.23793300   -2.78367900   -2.59560200
 F                 -1.93328800   -4.04999900   -4.09335600
 C                 -3.30784900   -1.81137000   -1.60535300
 B                 -2.15665500   -0.02632300    0.09550800
 F                 -4.34060600   -3.39642100   -3.01905900
 F                 -4.53175200   -1.56239600   -1.13173600
 C                 -1.42422700   -0.89405400    1.29609400
 C                 -3.63353200    0.55295500    0.52641200
 C                 -1.35687500    1.35351500   -0.33155000
 C                 -0.13190300   -0.76413800    1.76697800
 C                 -2.10724200   -1.98448700    1.82925600
 C                 -4.14142800    0.65439700    1.81179800
 C                 -4.43104100    1.12914500   -0.45513700
 C                 -1.07685200    1.78317900   -1.62139400
 C                 -1.03943700    2.27543700    0.66074000
 C                  0.44507700   -1.61414500    2.69905000
 F                  0.69053900    0.21072400    1.31871400
 C                 -1.58154900   -2.85161000    2.76820300
 F                 -3.35809300   -2.23143400    1.42645400
 C                 -5.36202700    1.24675900    2.10461400
 F                 -3.46550700    0.17892700    2.86737900
 C                 -5.65155600    1.72687400   -0.21123900
 F                 -4.01383000    1.11230200   -1.73059800
 C                 -0.49187100    3.00926900   -1.90962400
 F                 -1.32822900    1.01145400   -2.68707100
 C                 -0.44341300    3.49983900    0.42125100
 F                 -1.30757100    1.98055600    1.93963800
 C                 -0.28235600   -2.66681000    3.21102200
 F                  1.71785600   -1.42934500    3.07526100
 F                 -2.29972200   -3.86604500    3.24118600
 C                 -6.12407600    1.78531200    1.08816200
 F                 -5.80076100    1.30692400    3.36181100
 F                 -6.37214900    2.24886200   -1.20323600
 C                 -0.16534200    3.87148300   -0.88336800
 F                 -0.20916900    3.34410300   -3.16790400
 F                 -0.13684400    4.32331600    1.42286200
 F                  0.25656000   -3.49452600    4.09948000
 F                 -7.29442300    2.35865600    1.35315800
 F                  0.42371000    5.03573100   -1.13965900
 C                  3.31596400    2.27304600   -0.72669300
 C                  2.21781100    1.43682100   -1.05485300
 C                  2.53621700    0.74783000   -2.24597700
 C                  3.84192200    1.12696000   -2.63561800
 C                  4.31626700    2.08212000   -1.70023000
 C                  4.96271000   -2.44930700   -0.05103000
 C                  3.85737300   -2.28464400    0.80620600
 C                  2.69775400   -2.13913000    0.00316200
 C                  3.08918300   -2.24246100   -1.35182300
 C                  4.49041600   -2.41584400   -1.38883600
 H                  3.37250900    2.94371300    0.11723500
 H                  1.29670800    1.33783100   -0.50085600
 H                  1.88577700    0.05999700   -2.76307400
 H                  5.27262900    2.58065200   -1.73239700
 H                  5.98709100   -2.59023400    0.25659600
 H                  3.88344100   -2.27238300    1.88468800
 H                  1.68488600   -2.00360400    0.35096400
 H                  2.42487000   -2.20858000   -2.20046100
 H                  4.36683600    0.78312700   -3.51473600
 H                  5.09137800   -2.53785900   -2.27802600
 C                  6.46559100    0.19097900   -0.57999800
 H                  7.01696200    1.10482700   -0.81794400
 H                  7.18262900   -0.57446900   -0.27902000
 Al                 6.09899800    0.91833200    1.42758300
 C                  7.03220600   -0.34119000    2.60092100
 H                  6.65887600   -1.36289800    2.48204000
 H                  8.10681800   -0.35962100    2.40212000
 H                  6.90709300   -0.07254500    3.65296100
 C                  6.44016600    2.84735000    1.39607700
 H                  6.22199600    3.30401100    2.36504000
 H                  7.49008900    3.05977200    1.17694800
 H                  5.84071500    3.37509200    0.64879100
 H                  6.13149700   -0.14630400   -1.58044800
83
[Cp2ZrMe2AlMe2][B(C6F5)4] isomer 6
 C                 -3.80684000   -2.28702900    0.82254300
 C                 -2.65629500   -2.15356600    0.00484200
 C                 -3.06363100   -2.26436200   -1.34428700
 C                 -4.46641200   -2.43066600   -1.36343100
 C                 -4.92324400   -2.45231000   -0.01989100
 C                 -4.28599300    2.05345000   -1.72335600
 C                 -3.28679600    2.26285300   -0.75254000
 C                 -2.18366900    1.42970400   -1.06973600
 C                 -2.49724500    0.72264900   -2.25049100
 C                 -3.80578300    1.08819700   -2.64524900
 H                 -3.81613400   -2.26449400    1.90092800
 H                 -1.63857800   -2.01905700    0.33882800
 H                 -2.40524000   -2.24093500   -2.19830600
 H                 -5.07810000   -2.56019600   -2.24405200
 H                 -5.94416600   -2.58436900    0.30244200
 H                 -5.24465800    2.54689500   -1.76200000
 H                 -3.34416300    2.94518400    0.08172300
 H                 -1.26258800    1.34249700   -0.51368100
 H                 -1.83887700    0.03311600   -2.75497300
 H                 -4.32621100    0.73358300   -3.52270400
 Zr                -4.03837100   -0.12374400   -0.46282600
 C                 -3.96475300    0.65097300    1.80071400
 H                 -4.11827600    0.02241600    2.68043900
 H                 -2.93129600    0.38199000    1.49876400
 H                 -3.84062400    1.68421100    2.13636800
 F                  6.35840000    2.25174500   -1.17895500
 C                  5.63487000    1.72751800   -0.19256500
 C                  4.41502600    1.13030700   -0.44237300
 C                  6.10163300    1.78243500    1.10980400
 C                  3.61481600    0.55166500    0.53560200
 F                  3.99931900    1.11621800   -1.71790900
 C                  5.33568200    1.24173100    2.12326300
 F                  7.26983900    2.35446800    1.38053200
 C                  4.11621300    0.65006900    1.82394000
 B                  2.14228700   -0.02705500    0.09718100
 F                  5.76886000    1.29917800    3.38077300
 F                  3.43370100    0.17199800    2.87353200
 C                  1.34175500    1.35305300   -0.33124100
 C                  1.40536600   -0.89817900    1.29417000
 C                  2.18525000   -1.12886500   -1.12863600
 C                  1.07288300    1.78739800   -1.62237400
 C                  1.01073500    2.26915600    0.66269200
 C                  0.11317000   -0.77165000    1.76358500
 C                  2.09085600   -1.98636100    1.83118700
 C                  3.29644600   -1.80240200   -1.61495700
 C                  0.98846800   -1.52753900   -1.70110200
 C                  0.48564600    3.01287500   -1.91125100
 F                  1.32898700    1.01825300   -2.68779500
 C                  0.40838600    3.49103500    0.42262100
 F                  1.26543500    1.96892400    1.94166500
 C                 -0.46206100   -1.61847900    2.69911000
 F                 -0.71739500    0.19647900    1.30659100
 C                  1.56695500   -2.85099200    2.77468200
 F                  3.33869600   -2.23264900    1.42771100
 C                  3.22697700   -2.76235600   -2.61849200
 F                  4.51661200   -1.55853700   -1.13742400
 C                  0.86891200   -2.46463300   -2.70412900
 F                 -0.17284600   -0.95488900   -1.28939300
 C                  0.14260000    3.86777300   -0.88362700
 F                  0.20855500    3.34958800   -3.16947800
 F                  0.08012900    4.30526900    1.42424200
 C                  0.26676900   -2.66706000    3.21720500
 F                 -1.73941100   -1.43571400    3.07119900
 F                  2.28515700   -3.86096600    3.25124200
 C                  2.00642100   -3.09644500   -3.17257600
 F                  4.32798800   -3.36823000   -3.04930300
 F                 -0.33142400   -2.75853100   -3.22514200
 F                 -0.45605600    5.02703000   -1.13952300
 F                 -0.27248100   -3.49130200    4.10784600
 F                  1.92197100   -4.00857100   -4.13419800
 C                 -6.42908100    0.17899600   -0.57685000
 H                 -6.09647700   -0.16018000   -1.57602100
 H                 -7.14022300   -0.58744900   -0.26539700
 Al                -6.05421800    0.93696600    1.42294900
 C                 -7.00247100   -0.30386400    2.60433900
 H                 -6.88939200   -0.02325400    3.65456600
 H                 -8.07577500   -0.32500500    2.39890900
 H                 -6.63105000   -1.32847900    2.50593200
 C                 -6.39210000    2.86594800    1.36030500
 H                 -7.44361800    3.08142700    1.15236200
 H                 -6.16132400    3.34210400    2.31694900
 H                 -5.80136600    3.38136500    0.59772300
 H                 -6.98671900    1.08911500   -0.81464200
83
[Cp2ZrMe2AlMe2][B(C6F5)4] isomer 6 in benzene
 C                 -3.85520300   -2.28632700    0.79938400
 C                 -2.69556700   -2.13684400   -0.00292500
 C                 -3.08648700   -2.23568500   -1.35832900
 C                 -4.48747500   -2.41054900   -1.39631200
 C                 -4.96002400   -2.44945100   -0.05879000
 C                 -4.32519500    2.08317200   -1.70029600
 C                 -3.33111900    2.28149900   -0.72184300
 C                 -2.22494100    1.45388600   -1.04513400
 C                 -2.53281000    0.76186000   -2.23717300
 C                 -3.83961600    1.13104200   -2.63288800
 H                 -3.88126100   -2.27779800    1.87788900
 H                 -1.68285100   -2.00148700    0.34520000
 H                 -2.42172000   -2.19916700   -2.20643300
 H                 -5.08821100   -2.53010100   -2.28598500
 H                 -5.98417600   -2.59247700    0.24848900
 H                 -5.28480300    2.57504900   -1.73781100
 H                 -3.39681400    2.95218200    0.12142800
 H                 -1.30351400    1.36547400   -0.48977600
 H                 -1.87461000    0.07861600   -2.75043300
 H                 -4.35773500    0.78322000   -3.51440200
 Zr                -4.08355100   -0.11189000   -0.46836800
 C                 -4.01041500    0.63433800    1.80427800
 H                 -4.16539900   -0.00715200    2.67427200
 H                 -2.97481000    0.37719700    1.50003400
 H                 -3.89738900    1.66375200    2.15549900
 F                  6.37142900    2.24624800   -1.19253600
 C                  5.65039800    1.72152700   -0.20242600
 C                  4.42944500    1.12550300   -0.44824200
 C                  6.12289400    1.77520200    1.09720500
 C                  3.63157000    0.54650500    0.53136900
 F                  4.01210800    1.11320800   -1.72373700
 C                  5.36043900    1.23393600    2.11193500
 F                  7.29360600    2.34682800    1.36409000
 C                  4.13939100    0.64340000    1.81716800
 B                  2.15454900   -0.03032900    0.09753100
 F                  5.79930900    1.28967500    3.36915600
 F                  3.46307300    0.16509500    2.87121100
 C                  1.35776300    1.35214000   -0.32725600
 C                  1.41966200   -0.90001800    1.29502400
 C                  2.19745200   -1.13184700   -1.12799500
 C                  1.08072200    1.78649100   -1.61613600
 C                  1.04484200    2.27357300    0.66704600
 C                  0.12758700   -0.76857400    1.76619300
 C                  2.10081600   -1.99274900    1.82590100
 C                  3.30795700   -1.80967500   -1.60794700
 C                  0.99962600   -1.53027000   -1.70121300
 C                  0.50412300    3.01714500   -1.90188600
 F                  1.32934400    1.01660400   -2.68379400
 C                  0.45798300    3.50291000    0.42998200
 F                  1.31013100    1.97406300    1.94541100
 C                 -0.45069300   -1.61949300    2.69660600
 F                 -0.69296700    0.20883200    1.31982300
 C                  1.57360300   -2.86092200    2.76308100
 F                  3.35128300   -2.24057200    1.42295200
 C                  3.24000700   -2.77525900   -2.60491600
 F                  4.53072200   -1.56492700   -1.12947700
 C                  0.88255800   -2.47413500   -2.69882700
 F                 -0.15776900   -0.95344700   -1.29466600
 C                  0.18355000    3.87961300   -0.87399900
 F                  0.22544300    3.35707800   -3.15965900
 F                  0.15781200    4.32657300    1.43329700
 C                  0.27481600   -2.67451400    3.20644800
 F                 -1.72319900   -1.43331100    3.07351200
 F                  2.28995500   -3.87747300    3.23401900
 C                  2.02086800   -3.11044400   -3.15906100
 F                  4.34337400   -3.38605800   -3.02921900
 F                 -0.31278300   -2.77222900   -3.22282800
 F                 -0.39482600    5.04950300   -1.12852100
 F                 -0.26543800   -3.50289500    4.09343400
 F                  1.93859300   -4.02935700   -4.11573600
 C                 -6.46683200    0.18526400   -0.58376700
 H                 -6.13178800   -0.14139300   -1.58709000
 H                 -7.17891700   -0.58639500   -0.28718400
 Al                -6.10682300    0.91343200    1.42415800
 C                 -7.04085700   -0.34806300    2.59455400
 H                 -6.92307400   -0.07606600    3.64657400
 H                 -8.11435600   -0.37178600    2.39011100
 H                 -6.66256200   -1.36850200    2.48039900
 C                 -6.45368200    2.84117400    1.39443500
 H                 -7.50665500    3.04860200    1.18515200
 H                 -6.22849200    3.29995300    2.36080900
 H                 -5.86402100    3.37053700    0.64072700
 H                 -7.02457700    1.09726900   -0.81453700
83
[Cp2ZrMe2AlMe2][B(C6F5)4] isomer 7
 C                 -6.17991100   -0.51752900    1.68325300
 C                 -5.09407200   -1.37313200    1.94497600
 C                 -5.06258800   -2.36800700    0.93435600
 C                 -6.14028600   -2.12817500    0.05590100
 C                 -6.82299700   -0.97258900    0.50322700
 C                 -4.88339400    0.87354000   -2.50591600
 C                 -3.49129700    0.93093200   -2.25078300
 C                 -2.99884800   -0.39013900   -2.23191000
 C                 -4.08565300   -1.27039800   -2.43951800
 C                 -5.25345700   -0.48358300   -2.62219900
 H                 -6.46910300    0.33585600    2.27692000
 H                 -4.40637000   -1.28787800    2.77178500
 H                 -4.35033100   -3.17828900    0.86388800
 H                 -6.39629300   -2.72262800   -0.80729700
 H                 -7.70436100   -0.54226100    0.05119400
 H                 -5.54440700    1.72153200   -2.60276900
 H                 -2.89275400    1.82034800   -2.12730500
 H                 -1.96650600   -0.67340300   -2.08859700
 H                 -4.02177900   -2.34693800   -2.49114900
 H                 -6.24377400   -0.85552200   -2.83605900
 Zr                -4.56113200   -0.18733600   -0.23985600
 C                 -4.97919300    2.04816100    0.40434100
 H                 -5.26257400    2.46967200    1.37459400
 H                 -4.65299000    2.85891100   -0.24683200
 H                 -5.96103100    1.73484100   -0.00102100
 F                 -0.67708900    2.48356300   -3.24928100
 C                  0.53019300    1.96714100   -2.98834500
 C                  0.75528400    1.25228800   -1.83137800
 C                  1.57160400    2.14075300   -3.88196400
 C                  1.95997000    0.66030600   -1.48522800
 F                 -0.31478400    1.11693500   -1.01011100
 C                  2.80158000    1.58667800   -3.58521700
 F                  1.38828200    2.82722300   -5.00457400
 C                  2.97639800    0.87058000   -2.40643000
 B                  2.09715900   -0.07168500   -0.01276500
 F                  3.81317600    1.74838400   -4.43216200
 F                  4.20223100    0.38437700   -2.20829600
 C                  2.00755400    1.21689000    1.01885700
 C                  3.47229700   -0.95338700    0.16658900
 C                  0.93074400   -1.21855800    0.23848700
 C                  0.96984100    1.57528100    1.85818700
 C                  3.04224100    2.14927400    0.98077600
 C                  4.35874900   -0.90202700    1.23111000
 C                  3.74255700   -1.94988900   -0.76342000
 C                  0.13950000   -1.82263600   -0.72679800
 C                  0.78701400   -1.75748000    1.51409000
 C                  0.94743400    2.73138200    2.62415600
 F                 -0.13897300    0.80813800    1.97893600
 C                  3.07241700    3.31143300    1.72777800
 F                  4.09293700    1.92401100    0.18572500
 C                  5.45363700   -1.74745500    1.35030300
 F                  4.20062500   -0.01953100    2.22535700
 C                  4.81865500   -2.81164100   -0.68731300
 F                  2.92137600   -2.10224300   -1.81492600
 C                 -0.77696500   -2.82652100   -0.44503100
 F                  0.17073600   -1.43318100   -2.01057900
 C                 -0.11063400   -2.75940300    1.83972100
 F                  1.53728900   -1.28613100    2.51177900
 C                  2.00749900    3.61049000    2.56232600
 F                 -0.11114900    3.00518400    3.39179600
 F                  4.10194500    4.14831900    1.65007100
 C                  5.68756300   -2.70686300    0.38537600
 F                  6.27544100   -1.64670200    2.39263300
 F                  5.02544500   -3.73808100   -1.62110000
 C                 -0.90945300   -3.29566600    0.84488700
 F                 -1.59013400   -3.29655200   -1.40306100
 F                 -0.23313500   -3.19690500    3.09003700
 F                  2.00379000    4.72771100    3.28013300
 F                  6.72929500   -3.52554200    0.48756200
 F                 -1.82953500   -4.21868200    1.13425200
 C                 -2.47211000   -0.24552400    0.81939500
 H                 -2.65202800   -1.22114600    0.32052000
 H                 -1.53189700    0.06814200    0.36643300
 H                 -2.27144700   -0.54380600    1.85083100
 Al                -2.98782300    1.75768500    1.41201500
 C                 -1.97754700    3.17517600    0.52998900
 H                 -0.91164500    3.11561500    0.75430300
 H                 -2.06945800    3.17692000   -0.55745200
 H                 -2.32822000    4.14513900    0.89537600
 C                 -3.36166100    1.66306000    3.32997700
 H                 -2.48925400    1.27896400    3.86532700
 H                 -3.56550500    2.65496200    3.74111100
 H                 -4.21297900    1.02367700    3.58067700
83
[Cp2ZrMe2AlMe2][B(C6F5)4] isomer 7 in benzene
 C                  6.25790200   -0.50196400   -1.65950800
 C                  5.17594400   -1.35656000   -1.94151900
 C                  5.13546900   -2.36116000   -0.94004400
 C                  6.20403800   -2.12917200   -0.04793200
 C                  6.88892400   -0.96775500   -0.47634100
 C                  4.92995600    0.82138000    2.52976400
 C                  3.54261700    0.90137700    2.25417600
 C                  3.03330200   -0.41325000    2.20748100
 C                  4.10554800   -1.31097200    2.41744800
 C                  5.28026300   -0.54189300    2.62992600
 H                  6.55376100    0.35766600   -2.24111100
 H                  4.49995800   -1.26734100   -2.77777300
 H                  4.42850500   -3.17690600   -0.88589900
 H                  6.45232500   -2.73215400    0.81172800
 H                  7.76304100   -0.53871600   -0.00881500
 H                  5.60118000    1.65878300    2.64831300
 H                  2.96244300    1.80320500    2.13319000
 H                  2.00098100   -0.68122100    2.03877800
 H                  4.03147600   -2.38760300    2.45122500
 H                  6.26294700   -0.93015300    2.85045200
 Zr                 4.62341300   -0.19754500    0.24593500
 C                  5.03662200    2.05899500   -0.36725100
 H                  5.36502900    2.50738400   -1.31118100
 H                  4.71726100    2.85686100    0.30340300
 H                  6.00020300    1.70728400    0.05255400
 F                  0.66810700    2.47381100    3.24245400
 C                 -0.53767400    1.95610800    2.98583600
 C                 -0.76965000    1.24495800    1.82738800
 C                 -1.57319000    2.12622000    3.88681400
 C                 -1.97911200    0.65514600    1.48947800
 F                  0.28885800    1.11237800    0.99689900
 C                 -2.80479600    1.57405400    3.59776600
 F                 -1.38267400    2.80966400    5.01148500
 C                 -2.98793700    0.86304600    2.41821800
 B                 -2.12568900   -0.06869500    0.01452400
 F                 -3.81233100    1.73351800    4.45357600
 F                 -4.21899500    0.37864400    2.22758000
 C                 -2.04021600    1.22341200   -1.01120100
 C                 -3.50762800   -0.94483600   -0.15902500
 C                 -0.96482900   -1.21415100   -0.25435300
 C                 -1.00259000    1.57579500   -1.85541600
 C                 -3.06963800    2.15948900   -0.96495200
 C                 -4.40026100   -0.88835900   -1.21784600
 C                 -3.77741400   -1.94376700    0.76841200
 C                 -0.15737100   -1.81824700    0.69688000
 C                 -0.83799100   -1.74909600   -1.53242300
 C                 -0.98348100    2.73239000   -2.62187800
 F                  0.09563200    0.80225200   -1.98211900
 C                 -3.09902100    3.32273900   -1.70890600
 F                 -4.12025800    1.93633800   -0.16506500
 C                 -5.49753300   -1.73065900   -1.33483100
 F                 -4.24819600   -0.00239800   -2.21126700
 C                 -4.85609900   -2.80217200    0.69400800
 F                 -2.95481100   -2.10312400    1.81789200
 C                  0.75637700   -2.81987700    0.39984500
 F                 -0.17853200   -1.43699900    1.98401900
 C                  0.05518400   -2.74842200   -1.87344600
 F                 -1.60568200   -1.27624900   -2.51967100
 C                 -2.03926400    3.61593300   -2.55040600
 F                  0.06311400    3.00272500   -3.40511400
 F                 -4.12614600    4.16559000   -1.62343200
 C                 -5.72983800   -2.69273900   -0.37335000
 F                 -6.32517100   -1.62348600   -2.37417800
 F                 -5.06167700   -3.73147800    1.62754200
 C                  0.86947600   -3.28676000   -0.89276800
 F                  1.57362200   -3.29823200    1.34750200
 F                  0.15296200   -3.18689000   -3.12658500
 F                 -2.03710300    4.73380100   -3.26983800
 F                 -6.77503900   -3.50936600   -0.47352300
 F                  1.77645500   -4.21522100   -1.19706500
 C                  2.52910700   -0.23215900   -0.84365200
 H                  2.70436200   -1.21870100   -0.36655600
 H                  1.58801300    0.08258200   -0.39228500
 H                  2.33541800   -0.50543900   -1.88362400
 Al                 3.10680900    1.77040800   -1.39638500
 C                  2.02139600    3.15531400   -0.54487800
 H                  0.96758300    3.06899800   -0.81422800
 H                  2.07095000    3.14723600    0.54548900
 H                  2.36152000    4.13752600   -0.88649300
 C                  3.47367100    1.69754600   -3.31875500
 H                  2.59988200    1.32228600   -3.85866000
 H                  3.68366900    2.69407400   -3.71576100
 H                  4.32207900    1.05723000   -3.57615400
83
[Cp2ZrMe2AlMe2][B(C6F5)4] isomer 8
 Zr                -4.54487700    0.14899000    0.26594700
 C                 -5.17821500   -1.79034400   -0.94109500
 H                 -5.55497800   -1.81447400   -1.96628200
 H                 -4.94086500   -2.80884300   -0.62934100
 H                 -6.08447500   -1.54644700   -0.35214600
 F                 -0.61060900   -2.72885700    3.12119200
 C                  0.58244800   -2.17168200    2.88602900
 C                  0.78815100   -1.39108200    1.76849500
 C                  1.63111200   -2.36829900    3.76631700
 C                  1.97640500   -0.75302400    1.45115900
 F                 -0.28700900   -1.23933000    0.95408100
 C                  2.84770300   -1.77336900    3.49490000
 F                  1.46746900   -3.11667700    4.85168000
 C                  3.00195800   -0.99232800    2.35534700
 B                  2.08641900    0.06602000    0.02250800
 F                  3.86685900   -1.95919000    4.32763600
 F                  4.21817100   -0.47524200    2.17741700
 C                  1.98949800   -1.15595900   -1.08697800
 C                  3.45538000    0.96419600   -0.11640300
 C                  0.91078700    1.22018900   -0.14353400
 C                  0.95860600   -1.44897300   -1.96033100
 C                  3.01328300   -2.10114600   -1.09381400
 C                  4.34218500    0.96947000   -1.18172000
 C                  3.72064100    1.91452000    0.86224800
 C                  0.10253000    1.73930600    0.85594000
 C                  0.77965600    1.86032200   -1.37336400
 C                  0.93238000   -2.55696500   -2.79435600
 F                 -0.13374700   -0.65591400   -2.05614900
 C                  3.03677100   -3.21920500   -1.90541100
 F                  4.06065400   -1.93276700   -0.28001500
 C                  5.43235600    1.82583000   -1.25891600
 F                  4.18784100    0.13695200   -2.21857400
 C                  4.79151600    2.78532200    0.82849400
 F                  2.90100200    2.00744400    1.92226600
 C                 -0.81411900    2.76017500    0.64444400
 F                  0.11576200    1.24597600    2.10421300
 C                 -0.11596200    2.88447600   -1.62780300
 F                  1.54265400    1.47198800   -2.39656900
 C                  1.97884300   -3.45387500   -2.76882400
 F                 -0.10931100   -2.76191700   -3.60520600
 F                  4.05473800   -4.07292200   -1.86533400
 C                  5.66082000    2.73801500   -0.24802900
 F                  6.25444000    1.78142500   -2.30495200
 F                  4.99419300    3.66505700    1.80731600
 C                 -0.93089500    3.33440900   -0.60349700
 F                 -1.65090200    3.13900700    1.62357200
 F                 -0.22354500    3.42267200   -2.83955600
 F                  1.97152300   -4.52527400   -3.55369300
 F                  6.69810600    3.56636800   -0.30953700
 F                 -1.85412300    4.27188000   -0.82872100
 C                 -6.04547200    1.13347500   -1.52891100
 C                 -4.93060200    1.98777600   -1.44605000
 C                 -4.93659500    2.59964300   -0.16651000
 C                 -6.07405900    2.13407500    0.53034400
 C                 -6.75212200    1.21470600   -0.30086100
 C                 -4.70653400   -1.55796600    2.11759000
 C                 -3.32452800   -1.37843100    1.88279300
 C                 -2.98873800   -0.05788800    2.25957300
 C                 -4.16428600    0.58954100    2.69547900
 C                 -5.23439700   -0.34117300    2.60714700
 H                 -6.31710700    0.52893300   -2.38011400
 H                 -4.19570700    2.15033600   -2.21949900
 H                 -4.21239400    3.31566200    0.19651700
 H                 -7.66837400    0.69688600   -0.05875100
 H                 -5.26320700   -2.46737000    1.95101700
 H                 -2.62848400   -2.11590200    1.51227100
 H                 -1.99819600    0.37283000    2.22301900
 H                 -4.22648200    1.60369900    3.05988500
 H                 -6.37212100    2.42878000    1.52450500
 H                 -6.25758700   -0.16274800    2.90147700
 C                 -2.46276500    0.28431400   -0.78759400
 H                 -2.58662200    1.15874800   -0.11547700
 H                 -1.55237400   -0.17107600   -0.39980000
 H                 -2.22726100    0.75845300   -1.74328500
 Al                -3.09726300   -1.52809000   -1.74860900
 C                 -2.13191600   -3.09657100   -1.08962900
 H                 -1.97600500   -3.80282900   -1.90870500
 H                 -1.14343000   -2.82483900   -0.71083000
 H                 -2.64914100   -3.63431000   -0.29131800
 C                 -3.37939100   -1.05848000   -3.62463300
 H                 -2.42210600   -0.82452800   -4.09781300
 H                 -3.81829500   -1.88256400   -4.19234000
 H                 -4.02947900   -0.18701900   -3.74930500
83
[Cp2ZrMe2AlMe2][B(C6F5)4] isomer 8 in benzene
 Zr                -4.60624300    0.15591600    0.27120500
 C                 -5.20351900   -1.81571700   -0.91692400
 H                 -5.61164400   -1.86856900   -1.92932700
 H                 -4.96152100   -2.82657900   -0.58384900
 H                 -6.09708400   -1.55837100   -0.31337900
 F                 -0.61987100   -2.72312500    3.09410300
 C                  0.57559000   -2.17070300    2.86772800
 C                  0.79260900   -1.38446100    1.75584500
 C                  1.61753800   -2.38008900    3.75291300
 C                  1.99024900   -0.75545900    1.45087600
 F                 -0.27064300   -1.21958700    0.93460500
 C                  2.83972600   -1.79347800    3.49354800
 F                  1.44230800   -3.13478000    4.83348600
 C                  3.00700100   -1.00779100    2.36001100
 B                  2.11521400    0.06508700    0.02494000
 F                  3.85418800   -1.99226900    4.33258200
 F                  4.23153100   -0.49923800    2.19333200
 C                  2.01541800   -1.15407300   -1.08592100
 C                  3.49536500    0.95103800   -0.10312700
 C                  0.95078900    1.22538900   -0.15169000
 C                  0.97982900   -1.43479400   -1.95943600
 C                  3.03134500   -2.10616200   -1.09466600
 C                  4.38785000    0.95447800   -1.16340700
 C                  3.76432000    1.89611900    0.87956500
 C                  0.13182400    1.74541000    0.83808200
 C                  0.83461800    1.86532900   -1.38215100
 C                  0.94876200   -2.53934200   -2.79866000
 F                 -0.10212000   -0.63348200   -2.05002600
 C                  3.04709800   -3.22121700   -1.90944500
 F                  4.08230600   -1.94817000   -0.27960000
 C                  5.48395300    1.80358400   -1.23303400
 F                  4.23566100    0.12625200   -2.20526100
 C                  4.84144400    2.75917600    0.85300700
 F                  2.94316500    1.99269700    1.93799700
 C                 -0.78017200    2.76790000    0.61655700
 F                  0.13735100    1.25595900    2.08845800
 C                 -0.05460200    2.89100500   -1.64642700
 F                  1.60991900    1.47444200   -2.39848800
 C                  1.98889800   -3.44359100   -2.77435200
 F                 -0.08809500   -2.73457800   -3.61603400
 F                  4.06073200   -4.08366500   -1.87175900
 C                  5.71493400    2.71058400   -0.21916200
 F                  6.31130500    1.75662900   -2.27702900
 F                  5.04696500    3.63430700    1.83748000
 C                 -0.88005000    3.34354200   -0.63213700
 F                 -1.61830500    3.15381700    1.58887100
 F                 -0.14163900    3.43244600   -2.85941700
 F                  1.97610700   -4.51222500   -3.56518300
 F                  6.75921400    3.53273100   -0.27347100
 F                 -1.79000700    4.28923400   -0.86682200
 C                 -6.14882500    1.08524600   -1.50867900
 C                 -5.04663200    1.95865200   -1.45789600
 C                 -5.04101900    2.58841000   -0.18617700
 C                 -6.15869400    2.11465900    0.53723500
 C                 -6.83495400    1.17197300   -0.26890200
 C                 -4.74627700   -1.51775500    2.15102600
 C                 -3.36759200   -1.34838000    1.88777300
 C                 -3.01915800   -0.02324600    2.23769600
 C                 -4.18391600    0.63689500    2.68408500
 C                 -5.25902600   -0.29083400    2.62990800
 H                 -6.42717000    0.46490000   -2.34639400
 H                 -4.33240100    2.12407600   -2.25003800
 H                 -4.32758800    3.32484400    0.15625100
 H                 -7.73582200    0.63912400   -0.00210800
 H                 -5.31087000   -2.42645600    2.00772500
 H                 -2.68481700   -2.09634500    1.51379800
 H                 -2.02825100    0.40300600    2.17599900
 H                 -4.23875700    1.65704900    3.03319400
 H                 -6.44355600    2.41793700    1.53287800
 H                 -6.27705100   -0.10162300    2.93516300
 C                 -2.51900600    0.31465800   -0.80885700
 H                 -2.65777600    1.19735700   -0.15109200
 H                 -1.59857800   -0.12245000   -0.42224300
 H                 -2.30080500    0.77604100   -1.77506900
 Al                -3.17470700   -1.51560500   -1.73731900
 C                 -2.14202600   -3.05580100   -1.10237500
 H                 -1.98938600   -3.75822800   -1.92562700
 H                 -1.15276100   -2.75824500   -0.74642400
 H                 -2.62748000   -3.60575000   -0.29241300
 C                 -3.44287700   -1.06256700   -3.62166200
 H                 -2.48435300   -0.82358700   -4.09054500
 H                 -3.87211200   -1.89664700   -4.18243000
 H                 -4.10093300   -0.19876300   -3.75685600
83
[Cp2ZrMe2AlMe2][B(C6F5)4] isomer 9
 C                 -3.58738100   -0.59093200   -2.33582800
 C                 -2.44615700   -0.13245400   -1.64418800
 C                 -2.50465400    1.28170400   -1.58819500
 C                 -3.67062600    1.69600200   -2.27509500
 C                 -4.34372500    0.54255800   -2.72931700
 C                 -5.51778400    2.70566100    0.17794200
 C                 -6.39213000    1.75822900    0.75207200
 C                 -5.73316400    1.15857900    1.84956900
 C                 -4.46072800    1.76106900    1.97289400
 C                 -4.31672900    2.70645200    0.93525100
 H                 -3.83006800   -1.61982100   -2.55157800
 H                 -1.65634200   -0.74063700   -1.22728700
 H                 -1.75514100    1.92054300   -1.14886600
 H                 -3.97589500    2.71726000   -2.44087800
 H                 -5.25827800    0.52479300   -3.30315300
 H                 -5.73995900    3.34519400   -0.66183200
 H                 -7.38982800    1.52897900    0.41048000
 H                 -6.13782400    0.39099600    2.49138700
 H                 -3.71412900    1.53411800    2.71732200
 H                 -3.45370600    3.33295100    0.77155100
 Zr                -4.42033200    0.48266800   -0.20808300
 C                 -6.22095900   -1.04662800   -0.58300200
 H                 -6.32646900   -1.86982000   -1.29717700
 H                 -7.05420100   -1.08795000    0.11951300
 H                 -6.43789400   -0.17191100   -1.22467800
 F                  1.35739100    3.58342500   -3.29740500
 C                  2.26738000    2.86891900   -2.63260000
 C                  1.88837800    1.88278000   -1.74588300
 C                  3.61646100    3.11425700   -2.82224700
 C                  2.77025800    1.08842000   -1.02701400
 F                  0.55881000    1.69029100   -1.59767500
 C                  4.54006300    2.36647400   -2.11881400
 F                  4.01398100    4.06053600   -3.66652800
 C                  4.10860700    1.38353600   -1.23652900
 B                  2.14915900    0.02626800    0.06518800
 F                  5.83848000    2.60143200   -2.28565700
 F                  5.07343000    0.72822300   -0.58645500
 C                  1.51293800    1.05247600    1.18654400
 C                  3.24955000   -1.01702200    0.70162000
 C                  1.06431500   -1.02830900   -0.60998500
 C                  0.18095700    1.34697200    1.38159200
 C                  2.38059200    1.84250500    1.93720100
 C                  3.42537900   -1.31391600    2.04415900
 C                  4.00621900   -1.79632200   -0.16596600
 C                  0.97612500   -1.34390500   -1.96015800
 C                  0.32421600   -1.86352400    0.22158100
 C                 -0.27985500    2.31227600    2.26124800
 F                 -0.78938400    0.69870600    0.69230100
 C                  1.97064300    2.81250500    2.83342400
 F                  3.69703000    1.67239900    1.80399800
 C                  4.31159600   -2.27937500    2.50171100
 F                  2.72997100   -0.67415600    2.99523800
 C                  4.90123800   -2.76553300    0.24284800
 F                  3.87860500   -1.61336600   -1.48831600
 C                  0.23377100   -2.41258300   -2.45157100
 F                  1.62564700   -0.63666000   -2.88549700
 C                 -0.43154800   -2.93397100   -0.22439300
 F                  0.34179000   -1.66056000    1.54664900
 C                  0.61642600    3.05408200    2.99929100
 F                 -1.60056700    2.53708900    2.38332700
 F                  2.85307100    3.52096600    3.52866200
 C                  5.05629900   -3.00916300    1.59694300
 F                  4.44186600   -2.51421300    3.80612700
 F                  5.60502400   -3.46830400   -0.64158400
 C                 -0.46284300   -3.22476300   -1.57939200
 F                  0.19927800   -2.66992600   -3.75582100
 F                 -1.11364200   -3.69904900    0.63526800
 F                  0.18890300    3.98560100    3.84499800
 F                  5.90622600   -3.93954500    2.01880700
 F                 -1.14507600   -4.27260400   -2.03265900
 C                 -3.34552200   -1.06387800    1.25833000
 H                 -2.63141700   -0.22959400    1.11077300
 H                 -3.61541300   -1.02148300    2.31430900
 H                 -2.66502400   -1.91518100    1.12078200
 Al                -4.86058900   -2.36682000    0.51329200
 C                 -5.91837900   -2.89696500    2.07293800
 H                 -6.77491200   -3.51011500    1.78077000
 H                 -5.32026000   -3.50200700    2.75919700
 H                 -6.30563400   -2.04914200    2.64372200
 C                 -4.08599400   -3.65298500   -0.73903000
 H                 -3.18686000   -3.27511300   -1.22913600
 H                 -3.78212300   -4.56134200   -0.21290200
 H                 -4.78038700   -3.96207400   -1.52544600
83
[Cp2ZrMe2AlMe2][B(C6F5)4] isomer 9 in benzene
 C                  3.68647500    0.41147200   -2.36607900
 C                  2.56221500    0.07607500   -1.58391900
 C                  2.58442200   -1.32542100   -1.36402600
 C                  3.70918700   -1.85450000   -2.03722800
 C                  4.39967000   -0.78381800   -2.64394000
 C                  5.88540600   -2.52943600    0.25449200
 C                  6.69450800   -1.48465500    0.75004000
 C                  6.03333400   -0.90094200    1.85555900
 C                  4.82673200   -1.60799500    2.06179100
 C                  4.72310200   -2.60443200    1.06719200
 H                  3.95193200    1.39984700   -2.70827800
 H                  1.80598500    0.75644900   -1.21557000
 H                  1.84107800   -1.89014800   -0.82390200
 H                  3.98488800   -2.89660000   -2.08324300
 H                  5.29572100   -0.86332300   -3.24178500
 H                  6.12498500   -3.17780200   -0.57415500
 H                  7.65020900   -1.18111400    0.35058600
 H                  6.39640400   -0.07663200    2.45056100
 H                  4.09964600   -1.41328700    2.83470800
 H                  3.91472200   -3.31181100    0.96201500
 Zr                 4.58119600   -0.43428700   -0.16186800
 C                  6.20735600    1.24338500   -0.67052500
 H                  6.24059000    2.06506600   -1.39512300
 H                  7.05705200    1.34965400    0.00410600
 H                  6.45924500    0.38363800   -1.32079500
 F                 -1.19741500   -3.59105400   -3.23962400
 C                 -2.14997200   -2.93009600   -2.57850200
 C                 -1.83491000   -1.90089400   -1.71531400
 C                 -3.47820500   -3.27785300   -2.75044200
 C                 -2.76857200   -1.15905000   -1.00367500
 F                 -0.52487600   -1.61142600   -1.58311600
 C                 -4.44784900   -2.58710200   -2.05255700
 F                 -3.81251600   -4.26807000   -3.57356800
 C                 -4.08207900   -1.55833500   -1.19414700
 B                 -2.21983900   -0.03173600    0.06389000
 F                 -5.72892000   -2.92095400   -2.20120800
 F                 -5.09074400   -0.96562800   -0.54542000
 C                 -1.48254600   -0.98441500    1.18888500
 C                 -3.39977200    0.92239600    0.69697400
 C                 -1.21958500    1.08491200   -0.63446000
 C                 -0.12412300   -1.13629500    1.37261800
 C                 -2.25510300   -1.85983400    1.94581000
 C                 -3.60332800    1.20766200    2.03749800
 C                 -4.21553300    1.63459300   -0.17433500
 C                 -1.11054400    1.35602800   -1.99066400
 C                 -0.54523100    1.98556600    0.18409400
 C                  0.44552700   -2.05758200    2.23595500
 F                  0.76172800   -0.38188400    0.68897700
 C                 -1.73606100   -2.78782100    2.82948500
 F                 -3.58654300   -1.82236300    1.83095700
 C                 -4.56410800    2.10165600    2.48948800
 F                 -2.86332100    0.62776300    2.99378000
 C                 -5.18491800    2.53116400    0.22937500
 F                 -4.07671200    1.45398500   -1.49649200
 C                 -0.39480600    2.43281500   -2.50176100
 F                 -1.71598400    0.59337200   -2.90640500
 C                  0.18761200    3.06244500   -0.27979900
 F                 -0.59835600    1.83131400    1.51551700
 C                 -0.36243800   -2.89263900    2.97658500
 F                  1.78284800   -2.14433100    2.33563700
 F                 -2.53449300   -3.58809100    3.53122900
 C                 -5.36190000    2.76709500    1.58160100
 F                 -4.71622000    2.32991300    3.79442400
 F                 -5.94318900    3.17179700   -0.65989700
 C                  0.24876900    3.30117300   -1.64375900
 F                 -0.34074000    2.64640900   -3.81551500
 F                  0.81466200    3.88188800    0.56809700
 F                  0.16535500   -3.78487800    3.80926000
 F                 -6.28494200    3.62942200    1.99872200
 F                  0.90105200    4.35796700   -2.11813800
 C                  3.41691500    1.06848800    1.28371800
 H                  2.82375800    0.13327000    1.23966800
 H                  3.74247700    1.14283500    2.32235500
 H                  2.62088600    1.80743800    1.12191600
 Al                 4.74475600    2.47273400    0.36217200
 C                  5.77827800    3.25845100    1.82656000
 H                  6.55929200    3.92194600    1.44618300
 H                  5.13807900    3.86053500    2.47641000
 H                  6.26379900    2.50527200    2.45254800
 C                  3.74818000    3.53771600   -0.94426200
 H                  2.91507700    2.98678400   -1.38718600
 H                  3.31700800    4.42326000   -0.47110700
 H                  4.37401100    3.89311000   -1.76778300
77
[Me2CCp2ZrMe][B(C6F5)4] isomer 1
 Zr        2.979286683419     -0.031674209028      0.348678250302
 C         2.914976468562     -1.437566537242      2.094920733658
 H         2.602047571356     -0.935875531185      3.010796746924
 H         2.112721236974     -2.128305477450      1.796211955134
 H         3.796357012771     -2.042328861960      2.305562884333
 F        -5.225773684471     -2.695246061066     -2.065434510216
 C        -4.854810880806     -1.905672164722     -1.061565093619
 C        -3.603169951470     -1.323075659233     -1.038787952157
 C        -5.726566520965     -1.664149533438     -0.013407485779
 C        -3.153112431574     -0.476084300760     -0.032918222822
 F        -2.786703517143     -1.606176570306     -2.065842696667
 C        -5.320706710474     -0.850901013426      1.026223171978
 F        -6.934481195631     -2.213997989534     -0.005674013574
 C        -4.053530635181     -0.284710316613      1.004419148206
 B        -1.599200677818      0.049584614998     -0.091961105763
 F        -6.144038704577     -0.622230691872      2.045240145283
 F        -3.740768000110      0.468049513292      2.066935100921
 C        -0.761514620816     -1.348161537897      0.164496998580
 C        -1.266094899987      1.230125817902      1.004218988518
 C        -1.183347091150      0.794485980476     -1.507083273486
 C        -0.141229538722     -2.111161696933     -0.811570662332
 C        -0.835683031606     -1.961345900062      1.413567104909
 C        -0.179608597196      1.291380913330      1.850716580735
 C        -2.090634467507      2.349983226657      1.058630557205
 C        -2.036687276681      1.263097032374     -2.497698757057
 C         0.135151029519      1.140243742065     -1.716006172446
 C         0.399545206411     -3.369075637268     -0.573624676417
 F        -0.043389944645     -1.669995637431     -2.075901345627
 C        -0.320955913028     -3.212522379024      1.694180963963
 F        -1.441315478206     -1.321571317994      2.418371131185
 C         0.035548090920      2.304565330054      2.771281978368
 F         0.781428595586      0.316009539746      1.827128498223
 C        -1.913295488670      3.397854546755      1.942236407012
 F        -3.133284536505      2.431572684288      0.229234629442
 C        -1.594132757011      1.970882639491     -3.610320820016
 F        -3.348802107960      1.062328787531     -2.427947196987
 C         0.636856056381      1.842614461838     -2.787748285705
 F         1.071605371611      0.772505996146     -0.759098168279
 C         0.312213955183     -3.924319534279      0.686311781351
 F         1.013099927688     -4.034905632424     -1.551971520899
 F        -0.403322563832     -3.730006965475      2.913493031463
 C        -0.840193084928      3.370848160723      2.818490882939
 F         1.085222703195      2.272179021336      3.594055385802
 F        -2.751480309979      4.425296620545      1.961823892823
 C        -0.251379866892      2.263848014361     -3.761632629267
 F        -2.455686836929      2.382848665600     -4.528669700404
 F         1.938611937238      2.130988879677     -2.885136906213
 F         0.846841905041     -5.113076824400      0.935200798647
 F        -0.647098933877      4.359216063889      3.680806008188
 F         0.182219306712      2.946541657341     -4.811547868098
 C         3.012402976386     -1.514674376922     -1.763116026822
 C         3.610646004104     -2.286098815005     -0.756021079647
 C         4.783836335881     -1.614919891789     -0.331560759636
 C         4.933825805839     -0.432382965154     -1.101308630194
 C         3.814562286070     -0.361432685768     -1.966098213616
 C         3.839215236923      2.266507317796      0.004250510043
 C         3.051648508817      2.397754700274      1.177574624828
 C         3.657304493526      1.643795952628      2.194836151567
 C         4.811904162390      1.032761125576      1.655619046690
 C         4.949160550408      1.437046667588      0.299053093104
 H         2.122842334498     -1.763423630009     -2.318459602611
 H         3.247431102876     -3.225863791695     -0.369172977386
 H         5.450187716701     -1.956377834074      0.444509841936
 H         3.605870675247      0.428126583284     -2.670797407247
 H         3.617972199290      2.715531581998     -0.952224690397
 H         2.153175377613      2.989677958225      1.268107380964
 H         3.294826054571      1.529470439715      3.202425918115
 H         5.473148831545      0.371105415333      2.193083672613
 C         5.830739046055      0.748109848113     -0.738645307772
 C         6.092585341522      1.648668213064     -1.943332791932
 H         5.171922281648      2.004745610027     -2.404682322712
 H         6.673005828605      2.519404217394     -1.635428259557
 H         6.656857420096      1.100906994799     -2.699192261728
 C         7.158028252892      0.289954930170     -0.141002563298
 H         7.739955902643      1.155782958364      0.177777908093
 H         7.022820414556     -0.360260263901      0.722608175472
 H         7.730418557073     -0.260168939424     -0.889076631136
77
[Me2CCp2ZrMe][B(C6F5)4] isomer 1 in benzene
 Zr        2.879789313524      0.367093990544     -0.423755457276
 C         2.624013947964      1.703818806982     -2.206977634606
 H         2.354538629774      1.146193843636     -3.104063864402
 H         1.755383469443      2.308633451699     -1.907023627872
 H         3.429656720874      2.396826680926     -2.447028616008
 F        -5.530185705309      2.323686856578      2.037465748080
 C        -5.105312606957      1.537855174155      1.050025342645
 C        -3.805152039909      1.074600398314      1.018388676267
 C        -5.970680340729      1.181147074363      0.030779767936
 C        -3.295992993440      0.239726046233      0.030780646392
 F        -3.001464337057      1.468910358194      2.018639045047
 C        -5.509855839264      0.374726428150     -0.990030679280
 F        -7.226139260345      1.615791781085      0.032350954326
 C        -4.195125361942     -0.069834736869     -0.978533503452
 B        -1.696722218383     -0.135642041270      0.069597407714
 F        -6.328582450904      0.035255918383     -1.983775412974
 F        -3.835897525319     -0.826703309620     -2.023980959606
 C        -1.002790616610      1.325138910408     -0.254316782586
 C        -1.276617945820     -1.320397371760     -0.991231273680
 C        -1.184539277030     -0.785518951609      1.499324626302
 C        -0.434410518357      2.177044077466      0.679106349347
 C        -1.161049555032      1.883340718215     -1.520543787441
 C        -0.201001699675     -1.312979576582     -1.855311943649
 C        -1.989645106567     -2.514879540078     -0.983760975504
 C        -1.969598407930     -1.302495875256      2.520716652700
 C         0.165760861250     -0.993711774366      1.691833236813
 C        -0.018942618616      3.470097385333      0.385158133288
 F        -0.271260088615      1.794312568868      1.955501513814
 C        -0.771641492129      3.165448104543     -1.855969103579
 F        -1.728330220302      1.154934386352     -2.488353085794
 C         0.101374375515     -2.344369893849     -2.730400545280
 F         0.653899757544     -0.249657109232     -1.895463054316
 C        -1.722355179595     -3.579743524238     -1.822352474378
 F        -3.011720206957     -2.659794139259     -0.134314648417
 C        -1.441413760003     -1.928957157785      3.643742143378
 F        -3.298694598835     -1.230573868893      2.473215121099
 C         0.751684888279     -1.610673752627      2.773299631345
 F         1.042772503812     -0.563623277528      0.707147968901
 C        -0.186583393632      3.969160575721     -0.889810713825
 F         0.547070983430      4.226058113816      1.325845037991
 F        -0.930049328255      3.629008769742     -3.090854984949
 C        -0.666994267854     -3.490949307414     -2.714751314417
 F         1.133091645717     -2.249757061006     -3.569660328718
 F        -2.459340087506     -4.683781809141     -1.782153842816
 C        -0.074921698218     -2.085777482306      3.776207394751
 F        -2.244595838887     -2.393611122842      4.591709741048
 F         2.074737375513     -1.767131982037      2.853802386430
 F         0.225645852315      5.194012027042     -1.192731508292
 F        -0.389570682313     -4.496599092374     -3.534335976027
 F         0.440007822612     -2.690940338122      4.837358799564
 C         2.803178386829      1.912935846444      1.636770040140
 C         3.308322061029      2.704603962213      0.593774352386
 C         4.532900098138      2.134905270043      0.166999725280
 C         4.807951043136      0.996532882386      0.969178437340
 C         3.716394662501      0.849099034008      1.860322338221
 C         3.958058748439     -1.827683441930     -0.036806675079
 C         3.161754642242     -2.064737668928     -1.187755500729
 C         3.671786650176     -1.284614839645     -2.238118572152
 C         4.774354039006     -0.552397755304     -1.741512041428
 C         4.976831281837     -0.903835689021     -0.377716833313
 H         1.903674569956      2.095059103443      2.202522541429
 H         2.853056441169      3.593571994465      0.184761001350
 H         5.149683399406      2.512521621959     -0.633387528935
 H         3.599215512549      0.069339284686      2.596558548654
 H         3.804006316159     -2.274316261265      0.933968601116
 H         2.325756257570     -2.746234110379     -1.241496475457
 H         3.281712026967     -1.232656013556     -3.240833225560
 H         5.358253792419      0.154067257406     -2.311026283296
 C         5.807716739536     -0.104304164163      0.622823988709
 C         6.173373020331     -0.939560598418      1.847103820993
 H         5.298857250805     -1.366799583105      2.337061120258
 H         6.828280080503     -1.760287155352      1.551845866313
 H         6.696734360139     -0.318427955101      2.575065789983
 C         7.074652723221      0.459377909976     -0.014019278257
 H         7.731289076740     -0.357532972572     -0.316162436301
 H         6.864428460111      1.065377482988     -0.894598258778
 H         7.603222479817      1.084628208036      0.706726711082
77
[Me2CCp2ZrMe][B(C6F5)4] isomer 2
 Zr       -3.652677661001      0.552102687240     -0.208458537697
 C        -4.623372190693      1.164940395686     -2.137175490740
 H        -3.874438522677      1.819355904076     -2.605905554278
 H        -4.791697198124      0.315466128531     -2.799118997157
 H        -5.548298708115      1.738328470714     -2.070516997942
 F        -1.432706657464     -1.780882663060      3.635253916654
 C        -0.219306767602     -1.770705063634      3.069646267616
 C         0.021632809190     -1.033625810842      1.930942975379
 C         0.816550473462     -2.502558641055      3.622594436237
 C         1.248213348615     -0.930289405789      1.298605968895
 F        -1.040848621625     -0.343331264066      1.433154207405
 C         2.057293807217     -2.466377239593      3.014867027606
 F         0.616779170610     -3.229436770677      4.714254890220
 C         2.250929178599     -1.697869880504      1.872549582716
 B         1.337718303130     -0.026013981782     -0.070392833656
 F         3.056412447178     -3.174210989273      3.527443090299
 F         3.475707871920     -1.736404049934      1.349633889839
 C         0.453038936766     -0.939725454930     -1.125132316424
 C         2.863789636027      0.251045320724     -0.613715347831
 C         0.792673984248      1.519272540718      0.148771220958
 C        -0.823148893750     -0.724695937668     -1.577423451374
 C         0.984069068433     -2.153089220185     -1.566624264217
 C         3.313048121099      0.124207528590     -1.919315125259
 C         3.788606594009      0.806670325902      0.262968132907
 C         0.768818966466      2.198100385890      1.361506074194
 C         0.595499755613      2.329091637485     -0.964595413607
 C        -1.522886372090     -1.540619938302     -2.448684395818
 F        -1.551035163043      0.389918888845     -1.152967858213
 C         0.336688184703     -3.018787427226     -2.428541480219
 F         2.196700722695     -2.518191802490     -1.157435068076
 C         4.592335616212      0.478322622428     -2.323901773318
 F         2.515955096009     -0.358211613867     -2.884459974962
 C         5.072451351622      1.171041035491     -0.092892653580
 F         3.435356966131      1.011620948852      1.540162780212
 C         0.601424068256      3.573697970377      1.465478551554
 F         0.911056660183      1.550944510421      2.523397802564
 C         0.400720545966      3.697971057479     -0.908111443882
 F         0.621733445434      1.778594978411     -2.186809399859
 C        -0.936556871440     -2.708577261825     -2.884212375276
 F        -2.760682488979     -1.210653247788     -2.832070908772
 F         0.913309301208     -4.143757150731     -2.823199340786
 C         5.479808758123      1.003152554780     -1.405494405961
 F         4.967326916200      0.321966390920     -3.590678376185
 F         5.911866158418      1.684897920809      0.801217045795
 C         0.418942765911      4.331603397536      0.323943669328
 F         0.590964285149      4.164626678290      2.655988631002
 F         0.212659920834      4.409655821610     -2.015799754523
 F        -1.582320529343     -3.522063098823     -3.706906480369
 F         6.706466040329      1.348763584628     -1.776733905941
 F         0.238772825180      5.643619055532      0.406745737404
 C        -3.844400017836      3.083656607104      0.115174793606
 C        -2.718288609641      2.659372059686      0.839602004541
 C        -3.159553043988      1.778227559263      1.860604284723
 C        -4.570165913202      1.652703085734      1.771232959790
 C        -4.982949093040      2.455572322105      0.673382638475
 C        -5.732856713664     -0.759374627959      0.119370838042
 C        -4.940678706249     -1.623931402512     -0.670922393823
 C        -3.807821468883     -1.983127403468      0.080664965833
 C        -3.910131559203     -1.357752080809      1.350995690358
 C        -5.106218512294     -0.602020274962      1.389216044205
 H        -3.844380239703      3.755657697358     -0.728562412827
 H        -1.696033395446      2.945268990746      0.656367660273
 H        -2.517603573435      1.271805953564      2.565240528531
 H        -5.993551535829      2.564008344223      0.312287881241
 H        -6.652991832639     -0.294760206338     -0.199846130064
 H        -5.158429977255     -1.933674983566     -1.680327438845
 H        -3.015625521801     -2.647831457523     -0.232044589816
 H        -3.183849267883     -1.431581023969      2.144912795501
 C        -5.390693461297      0.519289414558      2.391645485579
 C        -6.876204908687      0.862621014517      2.447715984706
 H        -7.282402767555      1.116223816813      1.468828903633
 H        -7.438017884995      0.011198179041      2.833987961311
 H        -7.035055029463      1.715174923915      3.109361925121
 C        -4.888872190028      0.163262007842      3.789048512897
 H        -5.445017390187     -0.692248907865      4.174547768139
 H        -3.830039666767     -0.093504626102      3.800470179515
 H        -5.037648354228      1.009393740684      4.461161536493
77
[Me2CCp2ZrMe][B(C6F5)4] isomer 2 in benzene
 Zr       -3.273610662827      0.217127164186     -0.947141796060
 C        -3.972769127422      0.591909593320     -3.044807423454
 H        -3.161304322479      1.198513639304     -3.474064894846
 H        -4.052832987069     -0.328946720473     -3.622739236361
 H        -4.894171272664      1.161190971514     -3.168488117350
 F        -1.548957865768     -1.781950219281      3.465730907714
 C        -0.266101755163     -1.754281941434      3.091081760200
 C         0.122818039702     -1.079260231706      1.954401352389
 C         0.695401123155     -2.407562982251      3.841279806869
 C         1.428498789599     -0.970771811247      1.505746083521
 F        -0.867436556807     -0.467493387755      1.256474711773
 C         2.011816263551     -2.359849232542      3.426009609772
 F         0.354592823351     -3.073098555657      4.938346001110
 C         2.353517826397     -1.659170894804      2.275896189929
 B         1.697838602830     -0.169712748449      0.096729244252
 F         2.944367826632     -2.993849827489      4.130404108609
 F         3.647244088276     -1.684510532870      1.946976990887
 C         1.002469470116     -1.186939651006     -1.002437487349
 C         3.284895108151      0.119368705053     -0.227333754107
 C         1.091819501980      1.368403357576      0.095599775690
 C        -0.198734791940     -1.046183125604     -1.649859850036
 C         1.616505774771     -2.411371296151     -1.267777137897
 C         3.940920532370     -0.096144371545     -1.429467401053
 C         4.044089726479      0.780974394904      0.731119690198
 C         0.832218588618      2.137376626516      1.222949433427
 C         1.082230516375      2.082821234552     -1.097863249885
 C        -0.744557857971     -1.946046516822     -2.547330713250
 F        -1.003904662450      0.070439536141     -1.427582435275
 C         1.120594373002     -3.358168219516     -2.144139664748
 F         2.765312934861     -2.707051138367     -0.659727663770
 C         5.258570722451      0.274609238840     -1.657261565815
 F         3.323387150411     -0.686629111752     -2.463864815272
 C         5.357794728899      1.165998021439      0.550265460932
 F         3.488916803786      1.075508091562      1.916291872142
 C         0.612903585440      3.508762056650      1.180423685310
 F         0.789252241046      1.590004578370      2.443129639588
 C         0.854566738614      3.444103355838     -1.190214582223
 F         1.339779039038      1.440681340054     -2.247029523136
 C        -0.077674777374     -3.123800802810     -2.802214566451
 F        -1.918239517720     -1.678571276136     -3.129127146829
 F         1.773884962620     -4.490899366789     -2.362144312470
 C         5.974044557135      0.907998789016     -0.661725613471
 F         5.835591751485      0.030373349402     -2.832615798091
 F         6.030867346482      1.784786402017      1.518041439308
 C         0.629234510185      4.170164853552     -0.032383581949
 F         0.372784137995      4.188766292646      2.298170056166
 F         0.861466604854      4.061727724365     -2.368875604811
 F        -0.576868897274     -4.015864710025     -3.644942841015
 F         7.235792466144      1.271416997939     -0.865098304098
 F         0.408800750608      5.477875926425     -0.091458556679
 C        -3.546221923139      2.761401753626     -0.923807193362
 C        -2.522634425557      2.449154612614     -0.013444921269
 C        -3.082831658375      1.663995362503      1.027293556867
 C        -4.466219350123      1.486293785696      0.763651149998
 C        -4.739376830949      2.159106549043     -0.458500993693
 C        -5.348237443732     -1.126291132056     -0.754951498763
 C        -4.437282605187     -2.040888657104     -1.332351905799
 C        -3.409264036251     -2.277033951737     -0.401594723110
 C        -3.696426417265     -1.522921747815      0.766303812894
 C        -4.902614501491     -0.810610070833      0.561182115687
 H        -3.444512482072      3.343387240464     -1.826441902088
 H        -1.489811552617      2.746344277287     -0.086060117946
 H        -2.536196315518      1.256120195793      1.864186069548
 H        -5.693280511180      2.198698291791     -0.960811382146
 H        -6.226897474637     -0.732671570368     -1.242901365552
 H        -4.512484272829     -2.466429728341     -2.320287626695
 H        -2.572678640204     -2.949219914316     -0.527477375607
 H        -3.085781239508     -1.487844510824      1.654519898044
 C        -5.345188773654      0.399585659856      1.387485759268
 C        -6.829755832654      0.697370661703      1.201002278047
 H        -7.099696731595      0.830073095025      0.153724522521
 H        -7.423711254423     -0.125968094294      1.599736409575
 H        -7.094272168169      1.610328670102      1.736057434066
 C        -5.036505572982      0.210612279427      2.870680348569
 H        -5.621397690557     -0.620770164430      3.266083681758
 H        -3.983759295947     -0.001653397524      3.055590806717
 H        -5.298603951865      1.115722936008      3.419919980439
77
[Me2CCp2ZrMe][B(C6F5)4] isomer 3
 C         4.242782452415      2.805546095581      0.642576883207
 C         2.883312094260      2.718441064980      0.304872097523
 C         2.792350374866      2.194246012598     -1.014999118536
 C         4.104906079454      1.963424651906     -1.499910137489
 C         4.997299905686      2.321958645896     -0.452305978598
 C         5.385519376713     -0.872250069968     -1.131510383438
 C         4.796212934052     -1.923395404706     -0.389389898654
 C         3.440195217451     -2.003882927706     -0.752426376515
 C         3.196091503737     -1.013274424543     -1.738851142566
 C         4.397522829545     -0.313490069277     -1.992348928232
 H         4.646560011611      3.166811548992      1.574881153211
 H         2.056580734421      3.018376285302      0.930270183109
 H         1.868921513159      1.977528673540     -1.535806170393
 H         6.072682102619      2.241904254440     -0.480256493349
 H         6.413343926410     -0.554294041958     -1.050099506461
 H         5.302377561772     -2.541296767080      0.334926211272
 H         2.713898429952     -2.709973735043     -0.375967849964
 H         2.246168802152     -0.797239474872     -2.196811579826
 Zr        3.725271541062      0.316854531233      0.270903439190
 C         5.356960287515      0.200966249661      1.829468133230
 H         5.077556111424      0.859045106217      2.658857318876
 H         5.436162742764     -0.816074226840      2.220437353815
 H         6.347269912253      0.507515702286      1.488538864446
 F        -5.427148392843      1.644371681304      2.625002619897
 C        -5.023207590783      0.906990160787      1.593916439290
 C        -3.680637599125      0.710314396266      1.339799706719
 C        -5.956380423026      0.323123876886      0.753516360561
 C        -3.188913592178     -0.057697345523      0.291612983064
 F        -2.811689895704      1.298729654936      2.179313787127
 C        -5.521106743148     -0.436597929013     -0.314459017635
 F        -7.254548568727      0.496286863085      0.971190760300
 C        -4.160342212722     -0.607730900772     -0.529612579569
 B        -1.566505445293     -0.105539133477      0.062120638412
 F        -6.409456977367     -0.993274832985     -1.133028857238
 F        -3.830673006586     -1.342811516226     -1.598472923324
 C        -1.212338838266      1.450702210345     -0.352391375656
 C        -1.089884059835     -1.212816552472     -1.060168624335
 C        -0.743269999380     -0.606116587162      1.408887554413
 C        -0.579853828545      2.408178843454      0.422231678855
 C        -1.725802344122      1.935892295948     -1.552198698531
 C        -0.278345135865     -0.997281257051     -2.159028026871
 C        -1.456122594893     -2.542809406472     -0.875960329171
 C        -1.254726285355     -1.236483945967      2.540368349160
 C         0.627349930075     -0.508784153593      1.436898020365
 C        -0.430095190761      3.734004591995      0.036921602787
 F        -0.052944642305      2.102612243208      1.624525091104
 C        -1.596750364643      3.243292219558     -1.980803587889
 F        -2.381591622943      1.100565190896     -2.364443210534
 C         0.107605152467     -1.996265173917     -3.042292733972
 F         0.223472792455      0.226012855640     -2.433425047721
 C        -1.096577521053     -3.572907431627     -1.724564307300
 F        -2.215881047690     -2.868360331917      0.175762554815
 C        -0.469253126120     -1.672961150202      3.604890719824
 F        -2.556220979514     -1.456943072028      2.671640185160
 C         1.443788647197     -0.906969962865      2.463106642493
 F         1.315597762558      0.075682822440      0.390182679422
 C        -0.937227092897      4.157240828401     -1.174542595349
 F         0.201482712335      4.598842994691      0.832886545142
 F        -2.096257980182      3.633995572849     -3.148219260804
 C        -0.304443897691     -3.295780845453     -2.827194687349
 F         0.897806935412     -1.707800815335     -4.078440419751
 F        -1.494004217934     -4.819477088238     -1.495346927463
 C         0.905309203473     -1.506766187776      3.580643861479
 F        -1.029047781113     -2.256481951006      4.653495785352
 F         2.781723253342     -0.671405199398      2.342623684386
 F        -0.799531761962      5.419391879339     -1.559627130872
 F         0.062660518012     -4.265615442463     -3.654650369567
 F         1.669984396763     -1.907387085039      4.583222034772
 C         4.471660087604      1.053693324152     -2.675338278913
 C         5.875004853924      1.345324590868     -3.198837666271
 H         6.635654803669      1.260590590218     -2.423015997693
 H         6.125584512466      0.641338397557     -3.993417282943
 H         5.916748530221      2.357568221334     -3.602981964929
 C         3.458665216945      1.166021411335     -3.812313626810
 H         3.700297019223      0.446126887776     -4.595419404096
 H         2.437690592298      0.971560936093     -3.485869565998
 H         3.492629704837      2.170278705978     -4.236744980202
77
[Me2CCp2ZrMe][B(C6F5)4] isomer 3 in benzene
 C        -4.140788601486      1.922509967936     -1.987738222884
 C        -2.835968048068      2.068603627790     -1.490814988735
 C        -2.888774812850      1.935255106925     -0.074680353106
 C        -4.236021413041      1.711236091966      0.307204289399
 C        -5.001448183145      1.679783633089     -0.891256417294
 C        -5.256770273598     -1.234578653062      0.614436097638
 C        -4.502611254629     -2.380283704603      0.265955746704
 C        -3.204030121702     -2.219119478038      0.781147817548
 C        -3.162679651037     -0.978653359186      1.470641721640
 C        -4.433160842931     -0.364381725043      1.385362970616
 H        -4.438350383484      1.973769393138     -3.022983177100
 H        -1.955343373766      2.268079168625     -2.081841107279
 H        -2.033049732674      1.963084395009      0.586801550220
 H        -6.063101661956      1.500659983120     -0.961126604836
 H        -6.284415865277     -1.058465807397      0.335918069702
 H        -4.863715974108     -3.220406316470     -0.305390833168
 H        -2.390098633850     -2.925448261853      0.699056020505
 H        -2.300096460099     -0.548897563958      1.950548616157
 Zr       -3.509841528650     -0.304640316313     -0.874416771532
 C        -4.898088609828     -1.009953047917     -2.508322654159
 H        -4.556073237322     -0.570329375238     -3.451034560727
 H        -4.847287522821     -2.097357235710     -2.601341195380
 H        -5.944418124144     -0.730636473871     -2.374456945174
 F         5.782726062473      1.319404263274     -2.462296806086
 C         5.295542156716      0.840985256520     -1.318672558280
 C         3.948505010807      0.577484281007     -1.172483551290
 C         6.145248014767      0.602553507350     -0.252329306451
 C         3.373587236040      0.065453452254     -0.015854426697
 F         3.164768313920      0.830366657523     -2.234303127946
 C         5.623473565041      0.110261088203      0.926804823041
 F         7.446363410086      0.849411680077     -0.362658139940
 C         4.262088133072     -0.141276178727      1.027311049750
 B         1.740143684903     -0.090304887722      0.036010310744
 F         6.430236343409     -0.113090860208      1.962600070771
 F         3.846169526690     -0.598480197501      2.215498510371
 C         1.229223394632      1.476052259774     -0.031710245885
 C         1.198341291615     -0.905221324390      1.360571985782
 C         1.143262167854     -1.010065934848     -1.203295785641
 C         0.644499660190      2.126124292495     -1.105547642252
 C         1.539187088381      2.309399859419      1.039119954840
 C         0.230088745200     -0.494621373364      2.259202104718
 C         1.680246958992     -2.189785534366      1.591454773355
 C         1.846371742886     -1.859526768699     -2.052175451948
 C        -0.215683286636     -1.068748973144     -1.408837784292
 C         0.352047390647      3.483689824147     -1.116196347155
 F         0.315037925689      1.463871569719     -2.230877379942
 C         1.262386946244      3.662218389644      1.076845658499
 F         2.136943429629      1.789883115629      2.118184544916
 C        -0.201618097701     -1.261743675074      3.332745119821
 F        -0.385494193887      0.698787577278      2.131008885040
 C         1.281130919846     -2.992360691616      2.642821902088
 F         2.602666205831     -2.698144282155      0.764461315678
 C         1.246868294255     -2.643931330230     -3.033677979086
 F         3.169134903748     -1.967207706926     -1.972470125702
 C        -0.853903679676     -1.810817574574     -2.368558502040
 F        -1.076747115441     -0.305279755909     -0.647377070953
 C         0.658064897678      4.259281268705     -0.017139758732
 F        -0.218744916966      4.041703099313     -2.185113275245
 F         1.570888132567      4.395468064403      2.142729422389
 C         0.327028641152     -2.521011952911      3.529241449745
 F        -1.141808333041     -0.796150249701      4.156683857606
 F         1.796273872615     -4.206756616461      2.811660888045
 C        -0.125986444468     -2.625248014483     -3.208579175311
 F         1.986825155238     -3.421698822540     -3.811267485892
 F        -2.206947018690     -1.699592896592     -2.466734341262
 F         0.383689718751      5.558227097994     -0.009957636577
 F        -0.079569609110     -3.273037961946      4.544803066545
 F        -0.714531003115     -3.357811624042     -4.139311415833
 C        -4.694518584669      1.121116095516      1.643412259500
 C        -6.172668017989      1.395110939612      1.904633203009
 H        -6.813455206689      1.024998792614      1.104743371700
 H        -6.478147951981      0.909776904422      2.832466447116
 H        -6.338176419713      2.468902981581      2.000752619343
 C        -3.855282729790      1.642501427191      2.807415537386
 H        -4.151642125355      1.141082178471      3.729687628624
 H        -2.788382346079      1.474085412408      2.664011157719
 H        -4.016262550102      2.714862802648      2.925031333547
90
[Me2CCp2ZrMe2AlMe2][B(C6F5)4] isomer 1
 Zr       -4.522330208120     -0.263101931151     -0.577779957132
 C        -3.649677983180     -1.055166602807      1.478505529319
 H        -3.868443377332     -2.106399751683      1.663817263350
 H        -2.779758256991     -1.030860810508      0.788395875959
 H        -3.167993991570     -0.654970971482      2.378650713915
 F         5.944662603630      2.042145877656     -1.736050407907
 C         5.266477157523      1.839109426307     -0.608655021898
 C         4.084047006295      1.125799647067     -0.607077771716
 C         5.741651384569      2.355051637391      0.584750277922
 C         3.330203763120      0.861836110745      0.530791094241
 F         3.657915156700      0.667483719176     -1.793826622122
 C         5.019932258817      2.144094907262      1.742330583902
 F         6.873922558984      3.049827819870      0.612940739037
 C         3.837398128586      1.418197909521      1.695539427223
 B         1.886416696954      0.090309357111      0.357025420384
 F         5.459163613040      2.646113810470      2.894478264495
 F         3.199293407305      1.288031146563      2.866428631101
 C         1.011655712040      1.211297990238     -0.486716811784
 C         1.225525352290     -0.351249477560      1.804696326463
 C         1.971028153055     -1.351794869782     -0.437932096614
 C         0.762041355373      1.197458762571     -1.852959314986
 C         0.613870474775      2.379949704900      0.155594107867
 C        -0.047805500190     -0.099878568257      2.280566833815
 C         1.997011650021     -1.146222923200      2.648269231019
 C         3.110691943821     -2.080919033493     -0.746035749228
 C         0.788398977914     -1.990252605698     -0.773994496784
 C         0.127855538649      2.235782641049     -2.523667843968
 F         1.099796051353      0.147382476017     -2.614864949480
 C        -0.050220589031      3.421244402899     -0.466906254042
 F         0.872214643975      2.534883952162      1.458725354961
 C        -0.501136871436     -0.516652310956      3.523209029542
 F        -0.954266017622      0.585250096235      1.544827771680
 C         1.582474984469     -1.603349379531      3.885151801790
 F         3.234222494100     -1.484988669591      2.273702878188
 C         3.076694994825     -3.317050600730     -1.381665962366
 F         4.325843573120     -1.626218975402     -0.441568099986
 C         0.701410956365     -3.208553929079     -1.412305917863
 F        -0.400921864665     -1.395505861171     -0.487603732388
 C        -0.296877301740      3.347803934650     -1.826628920514
 F        -0.108891779276      2.157475335892     -3.836631681555
 F        -0.457750189065      4.485472642352      0.221785215517
 C         0.314258289298     -1.277801501515      4.334033694842
 F        -1.733446972910     -0.191945645104      3.943099780107
 F         2.381714288229     -2.343071075016      4.646336989226
 C         1.865481092326     -3.886535606518     -1.724334697057
 F         4.203947030830     -3.962618819454     -1.660797841193
 F        -0.492607617041     -3.730514655380     -1.726328900963
 F        -0.950456479507      4.325013780244     -2.448127456523
 F        -0.113860609019     -1.693869814593      5.520660219658
 F         1.815632335949     -5.065358680510     -2.334698055291
 C        -6.601856928712      0.286811696596      0.459691970770
 H        -6.688439102598      0.636561225770     -0.590763128158
 H        -7.315039711484     -0.532627928482      0.552921485168
 Al       -5.338522643437      0.028243815504      2.231137446199
 C        -6.329901315551     -1.307006788778      3.260619822446
 H        -5.777341204462     -1.608321417708      4.153928858439
 H        -7.294604839097     -0.921829317142      3.600093948384
 H        -6.524695959197     -2.211276263045      2.677501942641
 C        -4.811506157550      1.794842913088      2.897243408827
 H        -5.502807728200      2.139772622981      3.670508713752
 H        -3.818882559931      1.761275110345      3.355393372097
 H        -4.783189441191      2.568832148952      2.126765872514
 H        -7.011490458633      1.148392836980      0.998960398207
 C        -5.855504277223     -2.185976135374     -1.625476738363
 C        -4.698760663791     -2.771897737953     -1.084422052081
 C        -3.573948118238     -2.226201667288     -1.757055862818
 C        -4.031299004331     -1.300576905370     -2.731013953773
 C        -5.449746477118     -1.272810561372     -2.633313985253
 C        -4.363490817900      1.704641536619     -2.057944589378
 C        -4.250630429507      2.267358382876     -0.759500932940
 C        -3.068401172314      1.780499358302     -0.177420163929
 C        -2.445773348727      0.915865249370     -1.116893510418
 C        -3.233787135431      0.872892657438     -2.298038465663
 H        -6.873506020712     -2.405279605885     -1.342469575895
 H        -4.667531374234     -3.520541834659     -0.308339400389
 H        -2.539625417630     -2.466858922946     -1.550267093070
 H        -6.112554606348     -0.664294154119     -3.230955715338
 H        -5.169181479949      1.891456556190     -2.752777293532
 H        -4.943833654150      2.961515724049     -0.309291159673
 H        -2.684298170479      2.021276525832      0.802296955409
 H        -1.529300465650      0.374604324878     -0.934251994387
 C        -3.168396378588     -0.213971020270     -3.379767796864
 C        -3.764820381538      0.274296229828     -4.697137809624
 H        -4.794476218294      0.617053291114     -4.591848351384
 H        -3.169091295374      1.103263974338     -5.081337829045
 H        -3.752058292787     -0.534048058789     -5.429156987280
 C        -1.743408891484     -0.710362719006     -3.604142853390
 H        -1.140995243120      0.072544322013     -4.061895113272
 H        -1.253612852201     -1.007742348402     -2.677690270535
 H        -1.757454952448     -1.574742664654     -4.269913200564
90
[Me2CCp2ZrMe2AlMe2][B(C6F5)4] isomer 1 in benzene
 Zr                -4.30108200   -0.05839200   -0.06567600
 C                 -3.30253800    1.98888400    0.61301400
 H                 -3.60142700    2.32237200    1.60656000
 H                 -2.51792300    1.21926400    0.76732800
 H                 -2.69011200    2.78131600    0.16723200
 F                  6.14588000   -2.61437300   -1.41005500
 C                  5.60188200   -1.39920300   -1.34683500
 C                  4.39125700   -1.19313000   -0.71568600
 C                  6.24979800   -0.32343000   -1.92761900
 C                  3.77023900    0.04497600   -0.59678700
 F                  3.79877100   -2.27651100   -0.19056900
 C                  5.66651000    0.92497000   -1.86105400
 F                  7.41459500   -0.49311900   -2.54678800
 C                  4.44909600    1.08513100   -1.21339700
 B                  2.27286600    0.11463300    0.08803600
 F                  6.27343300    1.96799100   -2.42726700
 F                  3.95736500    2.33210200   -1.22425500
 C                  1.36588900   -0.71251800   -1.01814700
 C                  1.77416700    1.66285500    0.36767900
 C                  2.17802500   -0.55415300    1.59163500
 C                  0.94314700   -2.03082000   -0.90967400
 C                  1.12466400   -0.13537900   -2.26055800
 C                  0.57872300    2.25605100    0.00394500
 C                  2.59716300    2.47609500    1.14093100
 C                  3.22565200   -0.92999600    2.41851800
 C                  0.92640500   -0.68585200    2.17341000
 C                  0.29491400   -2.71150200   -1.93229900
 F                  1.12259900   -2.73112500    0.21960800
 C                  0.45642500   -0.76585600   -3.29351500
 F                  1.55478900    1.10961100   -2.50264600
 C                  0.25102000    3.57063200    0.30188500
 F                 -0.36587300    1.57493200   -0.68053700
 C                  2.30641300    3.78364200    1.47874200
 F                  3.76606300    1.99401200    1.58121100
 C                  3.04191300   -1.44280100    3.69683100
 F                  4.49666300   -0.81594100    2.02371600
 C                  0.69109800   -1.19611300    3.43223200
 F                 -0.17577700   -0.31054200    1.47793300
 C                  0.03522500   -2.07297300   -3.12681600
 F                 -0.10863900   -3.97369000   -1.76343200
 F                  0.21072200   -0.13303200   -4.44001400
 C                  1.11643100    4.34269800    1.04778900
 F                 -0.90462900    4.09715500   -0.12232700
 F                  3.15233800    4.50921700    2.20624400
 C                  1.76747000   -1.58366100    4.20920600
 F                  4.08882200   -1.79683100    4.43847400
 F                 -0.55720700   -1.31478300    3.89884800
 F                 -0.62591900   -2.69788900   -4.09707200
 F                  0.80989800    5.60024000    1.35058000
 F                  1.57620600   -2.07441400    5.42983500
 C                 -6.19575300    1.10147100   -0.93503900
 H                 -6.33940700    0.03201600   -1.20102600
 H                 -6.97538300    1.32691600   -0.20677300
 Al                -4.80737500    2.76080700   -0.71009400
 C                 -5.80714000    4.02245600    0.40163800
 H                 -5.19719500    4.89130700    0.66107800
 H                 -6.69291200    4.39687000   -0.11763900
 H                 -6.14136700    3.56457600    1.33653500
 C                 -4.02602400    3.20586300   -2.45401100
 H                 -4.61103000    3.98538600   -2.94916700
 H                 -3.01025000    3.59670300   -2.34256200
 H                 -3.97207000    2.36010500   -3.14339400
 H                 -6.47523000    1.58254500   -1.87969000
 C                 -5.90308600   -0.77079600    1.79830600
 C                 -4.75932000   -0.27412200    2.44624900
 C                 -3.66030000   -1.09924300    2.08842800
 C                 -4.12248500   -2.12290300    1.22018400
 C                 -5.51493400   -1.90271000    1.03465600
 C                 -4.07357900   -1.73843100   -1.85960200
 C                 -3.77240500   -0.51809000   -2.52018300
 C                 -2.59905100    0.00432400   -1.95061100
 C                 -2.17016000   -0.89420700   -0.93705000
 C                 -3.07080800   -1.99182100   -0.88245500
 H                 -6.90454400   -0.37730000    1.88136600
 H                 -4.72318200    0.57156500    3.11551000
 H                 -2.63799200   -0.96257200    2.41468700
 H                 -6.17405900   -2.49770700    0.41911400
 H                 -4.92159900   -2.37218400   -2.07529700
 H                 -4.33994000   -0.08211200   -3.32845100
 H                 -2.09920000    0.91953900   -2.23014800
 H                 -1.30321200   -0.74245700   -0.31154600
 C                 -3.23007700   -2.95904600    0.29827200
 C                 -3.91317900   -4.25479000   -0.12984300
 H                 -4.88511700   -4.08473000   -0.59275700
 H                 -3.28242700   -4.77911600   -0.84889300
 H                 -4.06075900   -4.89692500    0.73919900
 C                 -1.89353200   -3.27047600    0.96459300
 H                 -1.27309700   -3.86553200    0.29625300
 H                 -1.33687900   -2.37111900    1.22595200
 H                 -2.06467900   -3.83991300    1.87944600
90
[Me2CCp2ZrMe2AlMe2][B(C6F5)4] isomer 2
 Zr        4.355674593350      0.608263891155     -0.598211706029
 C         4.007107608924      0.501138191968      1.752889907358
 H         3.066895335979      0.159484719667      1.267308388912
 H         4.059761340016     -0.230812693709      2.568164558937
 H         3.772046945523      1.467772436158      2.199793862445
 F        -0.699550604177     -3.229780124016     -3.478170793783
 C        -1.727924420061     -2.750477306172     -2.775037648753
 C        -1.539012473502     -1.787788984610     -1.806307843742
 C        -3.010163563795     -3.216567118552     -3.007775207655
 C        -2.548450614271     -1.213919527590     -1.049307387346
 F        -0.261867653974     -1.381470134310     -1.611235105928
 C        -4.054202508840     -2.705116238804     -2.262047739111
 F        -3.229347403260     -4.146608638059     -3.930853171178
 C        -3.810255070031     -1.732069638487     -1.300181603741
 B        -2.125939536044     -0.126285033982      0.113432088876
 F        -5.287884242622     -3.156601391274     -2.466573076204
 F        -4.878872251096     -1.320846704988     -0.614808985837
 C        -1.241644936016     -1.069186069618      1.137001173317
 C        -3.405626662232      0.606842991332      0.836521892719
 C        -1.297789039651      1.175738939573     -0.486936285958
 C         0.129631792866     -1.080081191027      1.287858493221
 C        -1.892881827893     -2.099137306120      1.811132864027
 C        -3.630601367990      0.731197987085      2.198231467372
 C        -4.308958024968      1.295047020914      0.034963367973
 C        -1.224752128114      1.577683438184     -1.813345756533
 C        -0.778395060490      2.096747595920      0.419575318834
 C         0.817938327385     -2.015947161851      2.042739685757
 F         0.916342670392     -0.163790767308      0.665542163904
 C        -1.253388709708     -3.044589451320      2.591667178258
 F        -3.218704613435     -2.209101755075      1.705856255910
 C        -4.691933191899      1.449440468274      2.731782757536
 F        -2.812743133134      0.159752846631      3.092650440833
 C        -5.379124833105      2.020449114481      0.520115203852
 F        -4.155242859385      1.263863625408     -1.297815882809
 C        -0.680258544345      2.792248350272     -2.218158052438
 F        -1.678064374861      0.802136195899     -2.804213657342
 C        -0.231059965457      3.313820760423      0.060946444926
 F        -0.795967349692      1.811218414507      1.727232477001
 C         0.126553135140     -3.005805130745      2.707496911725
 F         2.160066309953     -1.974866728861      2.111603667054
 F        -1.938032894970     -3.995703489418      3.216322604636
 C        -5.573331560575      2.096638140170      1.888999173959
 F        -4.860565092854      1.528231418097      4.050263156578
 F        -6.215931141104      2.646762426998     -0.304021521895
 C        -0.184795219011      3.669901096448     -1.276505600683
 F        -0.607119174209      3.102802758499     -3.512184414868
 F         0.290364438456      4.132058616125      0.979050142577
 F         0.774165785309     -3.909194711289      3.435096005430
 F        -6.592219462678      2.791046157508      2.384449751104
 F         0.383232450623      4.813749339436     -1.646515963854
 C         6.687785556570      1.103318258966     -0.241720816586
 H         6.936756287857      2.145918062205     -0.043241886959
 H         7.595999966176      0.507535960156     -0.093821501747
 Al        6.139476227477      0.386728898473      1.731418330407
 C         6.709883568518     -1.482120832375      1.941100915105
 H         7.657911973203     -1.690246698014      1.436845326142
 H         6.865560068375     -1.712553237516      2.998486920919
 H         5.978164991195     -2.203816439281      1.569717256935
 C         6.730650599448      1.843332053348      2.895727474450
 H         6.444724351283      1.665778107072      3.935357593496
 H         7.817702684634      1.955577630518      2.882147153540
 H         6.299259419296      2.803549781849      2.600182308552
 H         6.569389477898      1.034274246954     -1.338417311422
 C         4.222320821336      3.128171082300     -1.024977164397
 C         3.005299107317      2.761601603307     -0.426285323583
 C         2.353297576327      1.842671136749     -1.288751228792
 C         3.155146511502      1.653308752834     -2.446074668101
 C         4.321680071494      2.442027834081     -2.265799134819
 C         5.025495331888     -0.893977164161     -2.443619017486
 C         5.250885148789     -1.673627178807     -1.276968364058
 C         4.004949190570     -1.904456084678     -0.668265305960
 C         3.008526840458     -1.264473912431     -1.452638140722
 C         3.633311509616     -0.642225530250     -2.567864137620
 H         4.940781746367      3.829564859062     -0.629871375392
 H         2.617031927687      3.124519153668      0.514073368181
 H         1.415633215105      1.344729410376     -1.079865484053
 H         5.145909815447      2.522445338242     -2.959257208284
 H         5.792014999464     -0.552456572469     -3.123629805766
 H         6.206336496521     -2.034127436807     -0.927437755153
 H         3.824532009615     -2.468341090027      0.234550906633
 H         1.950217095271     -1.247417889223     -1.233527134530
 C         3.004364815607      0.474003665912     -3.411459093495
 C         3.777488055828      0.703637310337     -4.706320694790
 H         4.834561875358      0.911323209307     -4.536770796618
 H         3.704652460921     -0.180614466597     -5.340407326143
 H         3.349904283122      1.551094691177     -5.243022259107
 C         1.534330188039      0.201423374503     -3.719483012315
 H         1.438141057169     -0.701842320697     -4.323694933399
 H         0.939839321370      0.059793746223     -2.819534362720
 H         1.110873711418      1.042374921768     -4.271194949688
90
[Me2CCp2ZrMe2AlMe2][B(C6F5)4] isomer 2 in benzene
 Zr                 4.28558200   -0.21104200   -0.00669300
 C                  3.71939300    0.60992200   -2.16634000
 H                  2.80525300    0.69133900   -1.53868000
 H                  3.66189200    1.56965500   -2.69414600
 H                  3.50655000   -0.17407400   -2.89394300
 F                 -0.91446600    2.17220700    4.14081300
 C                 -1.95032800    1.81404800    3.37969800
 C                 -1.75856900    1.19360300    2.16304100
 C                 -3.24339900    2.06530500    3.80331200
 C                 -2.77683300    0.76707400    1.32284600
 F                 -0.47559200    0.98992900    1.79316300
 C                 -4.29740200    1.69106300    2.99459300
 F                 -3.46450500    2.66511700    4.96932500
 C                 -4.05150500    1.06560600    1.77891900
 B                 -2.36168400    0.11289100   -0.13155700
 F                 -5.54567300    1.94208600    3.38454200
 F                 -5.13723400    0.76758300    1.05763900
 C                 -1.64005700    1.39492400   -0.87362500
 C                 -3.63772000   -0.49996800   -0.96897200
 C                 -1.39007900   -1.21924600    0.00577700
 C                 -0.28804900    1.58245400   -1.08240400
 C                 -2.41958100    2.50718300   -1.17668500
 C                 -3.96290600   -0.24652600   -2.29180200
 C                 -4.41769400   -1.47630200   -0.36021200
 C                 -1.17209600   -1.97841900    1.14636300
 C                 -0.88156600   -1.78259200   -1.16172500
 C                  0.26478300    2.76109200   -1.55759600
 F                  0.60947700    0.60707600   -0.80165600
 C                 -1.91822200    3.69654800   -1.67040900
 F                 -3.74108400    2.45179900   -0.97804700
 C                 -5.00439200   -0.88045100   -2.95526400
 F                 -3.26956800    0.63770900   -3.02263500
 C                 -5.46320500   -2.13149200   -0.97962700
 F                 -4.16357900   -1.81808000    0.91282400
 C                 -0.50208100   -3.19693700    1.13989800
 F                 -1.60415500   -1.57463100    2.34717700
 C                 -0.21338700   -2.99069800   -1.21390300
 F                 -1.03896200   -1.13540100   -2.32428800
 C                 -0.55309700    3.82831400   -1.86130600
 F                  1.59287500    2.87389500   -1.70288600
 F                 -2.72351500    4.71814500   -1.94858000
 C                 -5.76138400   -1.82743400   -2.29645800
 F                 -5.27305300   -0.58930200   -4.22817100
 F                 -6.18061300   -3.04929900   -0.33222000
 C                 -0.02333000   -3.71080900   -0.04681300
 F                 -0.30061900   -3.86387000    2.27658600
 F                  0.27809000   -3.45655200   -2.36447000
 F                 -0.03899600    4.96539800   -2.31896800
 F                 -6.76073400   -2.44562900   -2.91955700
 F                  0.65461700   -4.85435900   -0.06621900
 C                  6.59593200   -0.35889500   -0.64167300
 H                  6.89256500   -1.26714300   -1.16678600
 H                  7.45322500    0.32454700   -0.64347100
 Al                 5.84230200    0.88324600   -2.24581300
 C                  6.27959500    2.76717500   -1.90002300
 H                  7.27296500    2.88570600   -1.45819600
 H                  6.28477000    3.32841700   -2.83844000
 H                  5.56703900    3.26586000   -1.23860400
 C                  6.40333400   -0.08257600   -3.85241100
 H                  6.00386800    0.38383100   -4.75636400
 H                  7.49153100   -0.09529800   -3.95288500
 H                  6.06133300   -1.12097700   -3.84068700
 H                  6.56203000   -0.63911900    0.42867800
 C                  4.34213600   -2.74385800   -0.37659700
 C                  3.07231000   -2.31022500   -0.79448800
 C                  2.40851900   -1.75519600    0.33076500
 C                  3.25912600   -1.86457400    1.46384500
 C                  4.46366100   -2.46452800    1.01140100
 C                  4.96242900    0.69744400    2.18773000
 C                  5.07305700    1.81438700    1.31588800
 C                  3.78338300    2.12631600    0.85170600
 C                  2.87402300    1.20073600    1.42973600
 C                  3.59767100    0.31446100    2.27419000
 H                  5.08419400   -3.22916800   -0.99158800
 H                  2.66305800   -2.39632300   -1.79041100
 H                  1.42950000   -1.29519700    0.31826600
 H                  5.33044300   -2.68356600    1.61804400
 H                  5.78671700    0.22126900    2.69857000
 H                  5.98410300    2.33695100    1.06657100
 H                  3.51968800    2.92965700    0.18030500
 H                  1.80847000    1.17023600    1.25057700
 C                  3.08742300   -1.05114100    2.75027600
 C                  3.94107500   -1.60529900    3.88636800
 H                  4.99811600   -1.66939300    3.62724300
 H                  3.84612100   -0.96404300    4.76328400
 H                  3.59712400   -2.60625300    4.14892300
 C                  1.62230300   -0.99573600    3.17376800
 H                  1.50436900   -0.33003400    4.03004000
 H                  0.97410400   -0.63102700    2.37956000
 H                  1.28212200   -1.99370300    3.45514500
90
[Me2CCp2ZrMe2AlMe2][B(C6F5)4] isomer 3
 Zr       -4.415566011447      0.154146540771     -0.410083469079
 C        -6.518519729823     -0.881804098631      0.118382365794
 H        -7.116573934610     -1.679911303139     -0.336279057099
 H        -6.956376420054     -0.645060694591      1.088164065380
 H        -6.776256489488     -0.026605652836     -0.533996162682
 F         0.366122156909      4.356850756174     -1.657270538081
 C         1.424307954880      3.617763622703     -1.309068000365
 C         1.266392398110      2.405572153733     -0.671199242927
 C         2.703582936566      4.066041773275     -1.585669284666
 C         2.303869116502      1.570218242882     -0.289990244572
 F        -0.011200556829      2.021251512470     -0.425771591938
 C         3.779713191589      3.284987092356     -1.213579850301
 F         2.888859076718      5.231004076327     -2.196894464390
 C         3.567180517267      2.070177604100     -0.572883125765
 B         1.949523785078      0.210164184145      0.569147635825
 F         5.014347449807      3.708080509820     -1.465083261121
 F         4.670795086174      1.400820623282     -0.236183394554
 C         1.374323565746      0.828752122385      1.983955076796
 C         3.239085777426     -0.791480172391      0.764284302398
 C         0.874102824884     -0.791746460177     -0.189311212788
 C         0.066797943859      0.830458162829      2.431398559446
 C         2.253884344366      1.535297828499      2.799292572315
 C         3.695576009702     -1.345870649965      1.949524288207
 C         3.890429854791     -1.247195700790     -0.376035924285
 C         0.486454945599     -0.752770721249     -1.519483023072
 C         0.423161056149     -1.910134482012      0.507662507960
 C        -0.342563046278      1.427790054038      3.613555121584
 F        -0.924428274849      0.236854626734      1.723864906448
 C         1.892739337090      2.152339787911      3.982303037946
 F         3.538284421835      1.628697820507      2.443866342908
 C         4.743668952863     -2.254441648987      2.010293390378
 F         3.133469600296     -1.035733732711      3.124766920263
 C         4.936355831024     -2.148456369169     -0.364533865834
 F         3.500482014835     -0.791035992437     -1.577357333932
 C        -0.298258979741     -1.733319833717     -2.116640914922
 F         0.845791784899      0.249847513275     -2.330043557127
 C        -0.355254447495     -2.908126555431     -0.046302099766
 F         0.736375745559     -2.049356151132      1.798911320110
 C         0.573212428739      2.095428409308      4.398913381358
 F        -1.626815123023      1.367894805855      3.993023467335
 F         2.788714808252      2.798106241408      4.720834527826
 C         5.369925770401     -2.657575501481      0.847864318601
 F         5.143107053388     -2.748551782218      3.180166896660
 F         5.524957167252     -2.534090734502     -1.494673214769
 C        -0.728113307785     -2.814364292411     -1.375640100005
 F        -0.655778259074     -1.628417649367     -3.399295728325
 F        -0.799389249143     -3.928675174590      0.689038771504
 F         0.193856633929      2.678010790216      5.530680698182
 F         6.372007366121     -3.529251186130      0.889628950825
 F        -1.527778766728     -3.733655268114     -1.920579979392
 C        -3.240806078946     -1.531335065075      0.770072900312
 H        -2.466035419239     -0.961915989635      0.205871515641
 H        -3.074071277970     -1.277954213055      1.817424131056
 H        -2.867508899123     -2.553579764462      0.627256801772
 Al       -5.152585616356     -2.490272553217      0.657392022490
 C        -5.630308507853     -2.852867575055      2.517788450089
 H        -6.645152621639     -3.248710499067      2.605888186081
 H        -4.961343658777     -3.592609878774      2.963954493730
 H        -5.574761372592     -1.951822558884      3.134723348070
 C        -5.138708898551     -3.838527257888     -0.765962955694
 H        -4.653465482840     -3.511062060582     -1.688196125064
 H        -4.596497903934     -4.727918136801     -0.432365899571
 H        -6.148014618965     -4.169246641992     -1.026745924612
 C        -3.782261934779      1.627825910565      1.570999279391
 C        -5.165025301937      1.800879037268      1.393565946145
 C        -5.372828924940      2.375200262076      0.110777810139
 C        -4.111006395255      2.573172200414     -0.510636048460
 C        -3.130161475629      2.091290700938      0.398295735060
 C        -2.964411034215      0.353551246507     -2.388757074405
 C        -3.543512887400     -0.935963568036     -2.540212283420
 C        -4.924266684205     -0.769900781134     -2.731827204387
 C        -5.204028847711      0.622146464427     -2.704906730063
 C        -3.989928699860      1.331027978518     -2.505130629797
 H        -3.287028092186      1.230799698544      2.443391391408
 H        -5.933927767919      1.562117240151      2.112019080938
 H        -6.334519446718      2.622035968928     -0.314890998650
 H        -2.062626134951      2.064650116206      0.229833166904
 H        -1.915957872565      0.556647818630     -2.210776255554
 H        -3.015141277786     -1.877089816235     -2.535813579680
 H        -5.643276737508     -1.560527350180     -2.883494401701
 H        -6.181650761166      1.066423787997     -2.821620164260
 C        -3.888127484811      2.778832329075     -2.013522800969
 C        -2.512364582916      3.371135432940     -2.299927015690
 H        -1.703925611701      2.772238479646     -1.886196673569
 H        -2.358685266352      3.449169560744     -3.376974260000
 H        -2.437424307762      4.367864182789     -1.864338456818
 C        -4.973838032172      3.658339220127     -2.627482100340
 H        -4.828918699846      3.723710904745     -3.706407709632
 H        -5.979255543354      3.278455610054     -2.445235428241
 H        -4.913001599813      4.662886481959     -2.207483162941
90
[Me2CCp2ZrMe2AlMe2][B(C6F5)4] isomer 3 in benzene
 Zr                -4.19761300   -0.03066600    0.12305000
 C                 -6.17657000   -1.19384000    0.81809100
 H                 -6.85893000   -1.91356400    0.35071600
 H                 -6.44595300   -1.11336400    1.87137600
 H                 -6.52675400   -0.24968600    0.35647300
 F                  0.43881800    4.39753600   -1.20640200
 C                  1.52875600    3.62686600   -1.16918000
 C                  1.46621200    2.32564300   -0.71638900
 C                  2.74718100    4.13179700   -1.58656600
 C                  2.54451200    1.45582700   -0.65954100
 F                  0.24934400    1.88841200   -0.31759400
 C                  3.86047700    3.31796700   -1.53572700
 F                  2.84110900    5.38326600   -2.02580500
 C                  3.74559100    2.01387900   -1.07143700
 B                  2.32294400   -0.02910700    0.01880300
 F                  5.04092000    3.79460700   -1.92526800
 F                  4.88517700    1.31589700   -1.04105600
 C                  2.00489600    0.35087600    1.59006700
 C                  3.61707300   -1.02881300   -0.16894100
 C                  1.12276900   -0.91192800   -0.69566800
 C                  0.78893100    0.26997700    2.24397300
 C                  3.01773300    0.93541300    2.34379100
 C                  4.25962500   -1.75987600    0.81732200
 C                  4.06305800   -1.28658500   -1.45992700
 C                  0.51238900   -0.66478900   -1.91505200
 C                  0.78111700   -2.13287400   -0.12042900
 C                  0.59074000    0.68373100    3.55264100
 F                 -0.31035300   -0.22458000    1.63256000
 C                  2.86740400    1.36597000    3.64784500
 F                  4.22936700    1.09424600    1.79779300
 C                  5.29093600   -2.65130000    0.55471200
 F                  3.90923300   -1.65125500    2.10605900
 C                  5.08436200   -2.16274400   -1.76827800
 F                  3.48596400   -0.64950500   -2.49182700
 C                 -0.38088200   -1.54467600   -2.51582200
 F                  0.74948500    0.45710400   -2.60701700
 C                 -0.09672800   -3.03817600   -0.68357700
 F                  1.31454400   -2.47548400    1.05763600
 C                  1.63467700    1.23626200    4.26381900
 F                 -0.61134600    0.55927200    4.12763000
 F                  3.88540200    1.90381800    4.31523800
 C                  5.70856200   -2.85394400   -0.74466300
 F                  5.87548700   -3.32140600    1.54760500
 F                  5.47133600   -2.35239400   -3.02958200
 C                 -0.69259200   -2.73648100   -1.89553500
 F                 -0.94872200   -1.24000600   -3.68526400
 F                 -0.41570500   -4.17223200   -0.05860200
 F                  1.45813000    1.64247400    5.51714400
 F                  6.69333800   -3.70700600   -1.01221200
 F                 -1.58297700   -3.56898900   -2.43627600
 C                 -2.83516300   -1.86423800    0.77991800
 H                 -2.16089100   -1.17661800    0.22084900
 H                 -2.49170200   -1.81984000    1.81384300
 H                 -2.51223400   -2.83074100    0.37354700
 Al                -4.75669500   -2.82723000    0.84788900
 C                 -4.88774000   -3.50667400    2.67667100
 H                 -5.87159600   -3.93992900    2.87355400
 H                 -4.14912600   -4.28993400    2.86376600
 H                 -4.72154700   -2.71671200    3.41418200
 C                 -4.97732800   -3.93638700   -0.75420000
 H                 -4.71043300   -3.43307900   -1.68639800
 H                 -4.34286600   -4.82484400   -0.68511200
 H                 -6.00615100   -4.29208100   -0.85819900
 C                 -3.20790000    1.08163300    2.18992600
 C                 -4.59670800    1.27640100    2.27812900
 C                 -4.99936400    2.06143200    1.16451000
 C                 -3.85291300    2.36896400    0.38388900
 C                 -2.74710300    1.74358600    1.02157800
 C                 -3.06862700    0.50962300   -1.99545800
 C                 -3.68763500   -0.74068800   -2.26814100
 C                 -5.07844000   -0.55562700   -2.21124700
 C                 -5.32483300    0.80978100   -1.90738100
 C                 -4.08148700    1.48460500   -1.78387200
 H                 -2.58677900    0.54150600    2.88723200
 H                 -5.24251200    0.91445500    3.06331700
 H                 -6.01281400    2.37022500    0.95234600
 H                 -1.72338000    1.75310500    0.67491800
 H                 -2.00222200    0.68978100   -1.95270300
 H                 -3.18316400   -1.66556100   -2.50345400
 H                 -5.82851200   -1.31294700   -2.38184400
 H                 -6.30136800    1.25759700   -1.79218800
 C                 -3.87542200    2.82925400   -1.07837100
 C                 -2.55510200    3.47675700   -1.48253300
 H                 -1.69941800    2.82692300   -1.31038800
 H                 -2.57824000    3.73384000   -2.54230400
 H                 -2.39798600    4.38871200   -0.90572700
 C                 -5.03110800    3.78829700   -1.34858400
 H                 -5.05988900    4.03863600   -2.40955600
 H                 -5.99947100    3.37057900   -1.07368600
 H                 -4.88630100    4.70631900   -0.77814600
90
[Me2CCp2ZrMe2AlMe2][B(C6F5)4] isomer 4
 Zr       -4.462450882778      0.066043696285      0.217151363109
 C        -5.086305252451      2.206580093762      1.027623135875
 H        -5.469351046351      2.430961436609      2.026231783474
 H        -4.872838992167      3.146188578013      0.514136649702
 H        -5.986400941422      1.828202297628      0.500489083795
 F        -0.790514163432      2.537884374464     -3.005609791024
 C         0.376569038385      1.897259353815     -2.858761220889
 C         0.690907465402      1.263967550721     -1.674804135506
 C         1.286920476028      1.858941373795     -3.899942857532
 C         1.860494142262      0.560218134923     -1.437039147973
 F        -0.239749271860      1.344779388015     -0.694354835476
 C         2.481482540770      1.190800151451     -3.715045332432
 F         1.014972066683      2.458812529857     -5.053908459831
 C         2.750469491564      0.567942730700     -2.501345945951
 B         2.115570557127     -0.041537111004      0.077119840739
 F         3.370558308134      1.155137803129     -4.702594702897
 F         3.939724580626     -0.029058233925     -2.416542814219
 C         2.229520147797      1.335366163641      0.978409527208
 C         3.439925320817     -1.010133238507      0.183595522568
 C         0.919464790181     -1.077194811833      0.570884000494
 C         1.316778978004      1.836280701303      1.888613858186
 C         3.298587824593      2.189513084304      0.722534813944
 C         4.460137665379     -0.921583266369      1.117896753728
 C         3.518821028954     -2.115201354800     -0.655674656219
 C        -0.020155180944     -1.712449669546     -0.226373052122
 C         0.938922190362     -1.517528470153      1.892363422290
 C         1.446383783286      3.062679073135      2.523496462405
 F         0.201793181022      1.147841391820      2.217993753420
 C         3.476153615292      3.417311872306      1.331532670565
 F         4.231027205737      1.819762754388     -0.162651410676
 C         5.502186178620     -1.836199345060      1.194978381380
 F         4.492992227811      0.066442830037      2.019657454783
 C         4.534850674676     -3.049058337418     -0.616512035049
 F         2.560475804168     -2.305614793563     -1.578000849311
 C        -0.876385481727     -2.697523635061      0.246865468150
 F        -0.198862085645     -1.381519732753     -1.515513123742
 C         0.082985369077     -2.473553021938      2.411295093998
 F         1.829332853870     -0.999664090587      2.739399853107
 C         2.535375606330      3.862468518232      2.245445286522
 F         0.514367291550      3.476824786072      3.385322032508
 F         4.529082812067      4.177573405252      1.046938733967
 C         5.542203949074     -2.905418528468      0.322538376439
 F         6.458590387204     -1.696036246812      2.110088728011
 F         4.555259101343     -4.079718603612     -1.459741452426
 C        -0.839477730706     -3.074206566837      1.572261838340
 F        -1.797856592991     -3.253109512285     -0.563713078908
 F         0.132657550750     -2.821998110908      3.693341883447
 F         2.675960064590      5.042555662623      2.838912560636
 F         6.531073876076     -3.790889107713      0.386226712335
 F        -1.703699304939     -3.976247468021      2.038531905125
 C        -2.371782112160      0.116733369856      1.269903604277
 H        -2.446817055252     -0.797578025914      0.641099278723
 H        -1.426025439734      0.523886169762      0.907346746945
 H        -2.207069679731     -0.277461292165      2.274906803157
 Al       -3.001929316404      2.086202217520      1.830494204941
 C        -2.053504270350      3.429666061297      0.780122708403
 H        -0.988070754213      3.432064003894      1.023033896844
 H        -2.131296561644      3.244040313426     -0.295107072877
 H        -2.430289971774      4.436943173738      0.975633814822
 C        -3.219560595849      2.009476497369      3.770817355867
 H        -2.249824567623      1.866596303902      4.254930897329
 H        -3.647822117805      2.926590238200      4.181655084806
 H        -3.862911884746      1.177445646691      4.074678550793
 C        -6.075754088499     -0.771737046496      2.026377723679
 C        -4.952708660424     -1.611305395368      2.099779321152
 C        -4.836872386053     -2.298579646652      0.863418962705
 C        -5.903743105128     -1.897779946884      0.015757855834
 C        -6.660600942823     -0.939626299824      0.742475222089
 C        -5.443430614332      0.460133705970     -2.011159126059
 C        -4.282690077640      1.280714333681     -2.013753928524
 C        -3.159113664461      0.440298609995     -1.942077522725
 C        -3.620923933684     -0.900510013561     -1.894748215836
 C        -5.040493457745     -0.901820677905     -1.946940220211
 H        -6.439785786798     -0.125521182552      2.810283173473
 H        -4.293603806343     -1.724635335141      2.946980020683
 H        -4.055706160288     -3.002760861980      0.611370068300
 H        -7.538553201448     -0.423726637387      0.381994760169
 H        -6.462274526691      0.817605612066     -2.051029800217
 H        -4.264303354389      2.357966284533     -2.077741188177
 H        -2.126363142357      0.753049894604     -1.924624848504
 H        -2.983315596396     -1.770365279739     -1.823178707944
 C        -5.929746327895     -2.072331298566     -1.507563415512
 C        -7.345216801257     -1.941243297097     -2.063273056350
 H        -7.814473271617     -0.994982019375     -1.794117158213
 H        -7.321626629006     -2.006058064463     -3.151606889974
 H        -7.970059739327     -2.748151278755     -1.678616825844
 C        -5.329892578294     -3.413146627659     -1.925693163977
 H        -5.297850408174     -3.479332693175     -3.013762632070
 H        -4.315970050230     -3.551098268293     -1.551095061652
 H        -5.945444599614     -4.228483146657     -1.543653838388
90
[Me2CCp2ZrMe2AlMe2][B(C6F5)4] isomer 4 in benzene
 Zr                 4.34542600    0.36996800   -0.23960800
 C                  4.75307600    2.61269500   -0.89019600
 H                  5.14485800    2.75911200   -1.89713600
 H                  4.52320800    3.59857000   -0.47134500
 H                  5.63349400    2.32738200   -0.27465300
 F                  0.41300700    1.83372400    3.60864300
 C                 -0.73667800    1.21543900    3.31838400
 C                 -1.01953000    0.81591900    2.02934900
 C                 -1.66203300    0.96396500    4.31531700
 C                 -2.17386900    0.15248700    1.64237100
 F                 -0.07517700    1.08995900    1.10131000
 C                 -2.83864800    0.32148700    3.98629000
 F                 -1.42038500    1.33765700    5.56839000
 C                 -3.07681100   -0.06226200    2.67226000
 B                 -2.39899100   -0.14252400    0.03660500
 F                 -3.74191100    0.08076000    4.93449700
 F                 -4.25185700   -0.66012500    2.45389900
 C                 -2.55603700    1.38792000   -0.56220000
 C                 -3.69181600   -1.10826700   -0.27944200
 C                 -1.16076200   -1.00807400   -0.63664000
 C                 -1.64716300    2.09817100   -1.32562600
 C                 -3.65451200    2.13739600   -0.15126100
 C                 -4.70539800   -0.86679800   -1.19309100
 C                 -3.74501600   -2.35901500    0.32376500
 C                 -0.18771900   -1.73597500    0.03128200
 C                 -1.14773000   -1.17096100   -2.01885400
 C                 -1.80429500    3.43060500   -1.67934300
 F                 -0.51290900    1.52637900   -1.77946800
 C                 -3.86104900    3.46210200   -0.48344500
 F                 -4.59011100    1.56093500    0.61468500
 C                 -5.71709800   -1.77741700   -1.46605800
 F                 -4.76306400    0.28002600   -1.88255900
 C                 -4.73081300   -3.29522500    0.08370100
 F                 -2.79226500   -2.70231100    1.20629900
 C                  0.74169000   -2.53620100   -0.61805400
 F                 -0.05181800   -1.68217600    1.36468800
 C                 -0.23175900   -1.94690700   -2.70585200
 F                 -2.06507300   -0.54057800   -2.75894200
 C                 -2.92088700    4.12087600   -1.25736800
 F                 -0.87383100    4.04777600   -2.41062000
 F                 -4.94315300    4.11414100   -0.06292100
 C                 -5.73264900   -2.99859700   -0.82368600
 F                 -6.66995800   -1.48571100   -2.35118100
 F                 -4.72741700   -4.47385300    0.70684400
 C                  0.73037100   -2.63937400   -1.99229400
 F                  1.70538200   -3.16234000    0.07859200
 F                 -0.25630800   -2.02946900   -4.03405500
 F                 -3.08999700    5.39884700   -1.58270300
 F                 -6.69353600   -3.88282300   -1.07707100
 F                  1.65961800   -3.35908400   -2.62063000
 C                  2.18465100    0.40181200   -1.17742600
 H                  2.34738700   -0.58018900   -0.68588300
 H                  1.19944000    0.65359000   -0.77381900
 H                  2.06565300    0.16432300   -2.23601300
 Al                 2.58148700    2.50997000   -1.27462400
 C                  1.67701300    3.48718300    0.15977400
 H                  0.59308600    3.44507000    0.02263100
 H                  1.88157500    3.10451100    1.16253100
 H                  1.96064200    4.54337500    0.14305500
 C                  2.48243700    2.94181900   -3.17820800
 H                  1.46288700    2.80781800   -3.54738500
 H                  2.76102900    3.98059200   -3.37170200
 H                  3.14138600    2.30327100   -3.77356100
 C                  5.98790800   -0.20391200   -2.11806800
 C                  4.88160300   -1.04812800   -2.30987100
 C                  4.77195100   -1.89054400   -1.17192900
 C                  5.82150200   -1.57811200   -0.26799400
 C                  6.56423400   -0.51954800   -0.85913700
 C                  5.34723500    0.51515900    2.00084900
 C                  4.18505700    1.32604800    2.11097000
 C                  3.06288400    0.49484500    1.95893600
 C                  3.52682600   -0.83214800    1.75830800
 C                  4.94657300   -0.83321200    1.79244100
 H                  6.34950000    0.54053500   -2.81066000
 H                  4.23764400   -1.07058100   -3.17583100
 H                  4.00698000   -2.63985200   -1.02136100
 H                  7.42729700   -0.03323700   -0.42777500
 H                  6.36599800    0.86902500    2.06716600
 H                  4.16891100    2.39023200    2.29203600
 H                  2.02927700    0.80350900    1.99029300
 H                  2.89340800   -1.69387100    1.59974100
 C                  5.84020000   -1.94062000    1.22182100
 C                  7.25304700   -1.87645500    1.79573600
 H                  7.72532800   -0.90702000    1.63844600
 H                  7.22454200   -2.06683500    2.86913600
 H                  7.87602900   -2.63614500    1.32233200
 C                  5.23994500   -3.32219900    1.46858500
 H                  5.20360900   -3.52152900    2.54007100
 H                  4.22798800   -3.41548700    1.07510100
 H                  5.85873700   -4.08335600    0.99211900
90
[Me2CCp2ZrMe2AlMe2][B(C6F5)4] isomer 5
 Zr       -4.800133204322     -0.006947901243     -0.321563382527
 C        -5.320405891426     -1.976558592250     -1.518451984468
 H        -5.692742840038     -1.860718526525     -2.536638898579
 H        -5.108858436289     -3.037620214611     -1.350264471048
 H        -6.207443643850     -1.827093216966     -0.867026266737
 F        -1.004897477737     -2.597656818701      2.934119059513
 C         0.165736651015     -1.958878996198      2.814827565285
 C         0.464475064823     -1.239169384100      1.677714804963
 C         1.094433790724     -2.007417529390      3.839054967560
 C         1.636045489797     -0.528300924422      1.474519375896
 F        -0.489326979478     -1.229322445194      0.714610323976
 C         2.290019998249     -1.332782399713      3.686641716589
 F         0.837433700540     -2.692601708402      4.948111058876
 C         2.542871100962     -0.619754045841      2.520195527395
 B         1.870591322315      0.181258546132      0.005556202358
 F         3.194583846004     -1.376945519236      4.659756395167
 F         3.731399818972     -0.017778420824      2.462251894288
 C         1.982270873172     -1.135318478267     -0.984615852815
 C         3.186797899819      1.162303870677     -0.050404932977
 C         0.655681383431      1.233704851877     -0.394170251076
 C         1.057136234939     -1.592328258463     -1.904270949957
 C         3.060108775006     -1.996965381935     -0.796356641504
 C         4.193418443065      1.145964860973     -1.003038479686
 C         3.273717135565      2.203079862644      0.866296062030
 C        -0.283289143292      1.790281634322      0.461300659151
 C         0.642296034519      1.764479507620     -1.681607063588
 C         1.175177270482     -2.785421941748     -2.601744119166
 F        -0.064774600618     -0.890443094860     -2.182556562118
 C         3.230409353871     -3.189878034367     -1.472849852552
 F         4.007256121074     -1.672205594710      0.090196134798
 C         5.231416507348      2.067816464805     -1.027791283346
 F         4.215738429827      0.225541380833     -1.974199964295
 C         4.286135661899      3.141771088204      0.880690527588
 F         2.327782143441      2.321481342495      1.812831626044
 C        -1.178314315072      2.775236344672      0.068164363863
 F        -0.424454866682      1.376605101840      1.729429778718
 C        -0.245442619467      2.732414802903     -2.119031259391
 F         1.527616093057      1.324549689002     -2.577139788606
 C         2.272132247123     -3.593450348995     -2.388282163192
 F         0.223391362257     -3.158455467820     -3.461149949171
 F         4.291749443892     -3.958567875490     -1.249409742137
 C         5.280359460242      3.070856551004     -0.080237940369
 F         6.175483170667      1.998557629192     -1.963660938459
 F         4.315284473448      4.108652618769      1.796036683892
 C        -1.171805663532      3.244684865202     -1.227672233955
 F        -2.112363161627      3.229917211360      0.924841340441
 F        -0.229238237840      3.167841243359     -3.375471698011
 F         2.404344232710     -4.741552832131     -3.042988632168
 F         6.265500238628      3.962717857954     -0.093201661183
 F        -2.076081076360      4.143066634401     -1.621489215523
 C        -2.659376578418      0.121515704089     -1.256684872953
 H        -2.767031476849      0.933094200552     -0.505810822033
 H        -1.681702539780     -0.268036140004     -0.957269210414
 H        -2.535169844033      0.638856076351     -2.209456605700
 Al       -3.112420525177     -1.866165695301     -1.913163868431
 C        -2.285796367917     -3.239844603514     -0.797590035612
 H        -2.631308906473     -4.235742129789     -1.089075259694
 H        -1.200561429944     -3.229008739432     -0.929440273149
 H        -2.470127649156     -3.122829635638      0.272883498398
 C        -3.085838194339     -1.769319685612     -3.862644154419
 H        -2.067396686712     -1.597625201289     -4.218584162283
 H        -3.432503122915     -2.697738914818     -4.322653763060
 H        -3.712993851225     -0.956448280312     -4.240258461171
 C        -3.536634159586     -0.758745429986      1.763858569209
 C        -4.685387446043     -1.563396828687      1.689449533093
 C        -5.820846188316     -0.716487772263      1.803533579260
 C        -5.376737980892      0.624856657711      1.962661824769
 C        -3.957444427378      0.587287892113      1.926191463773
 C        -5.147282638075      2.439570317194     -0.606160165564
 C        -5.275343979336      1.943139391750     -1.929714554219
 C        -6.409883008225      1.116317048700     -1.974586899115
 C        -6.986300076355      1.097559030620     -0.676912118474
 C        -6.214009406007      1.928790472538      0.179401569420
 H        -2.513653464940     -1.098317447080      1.710965810632
 H        -4.700573119211     -2.636992190546      1.578665229958
 H        -6.850602595592     -1.042174374478      1.776606798233
 H        -3.294279886646      1.438307256885      1.998849167349
 H        -4.355892611020      3.089751192559     -0.258940423195
 H        -4.620448686829      2.177320558973     -2.755044438519
 H        -6.789217704018      0.601607437459     -2.843736378325
 H        -7.869261998095      0.543770724855     -0.393041142982
 C        -6.231862239180      1.872610936607      1.711762579645
 C        -5.592387663903      3.116979784357      2.322793652274
 H        -4.575126505478      3.280297181055      1.968309375001
 H        -6.183686832309      3.997988227825      2.070270305995
 H        -5.558062856527      3.018834659358      3.408428900569
 C        -7.649711281859      1.699348755403      2.250204188351
 H        -8.250247695379      2.574390386286      1.998915971915
 H        -8.148401408036      0.821013414056      1.840606856680
 H        -7.622515393076      1.594306063615      3.335383375006
90
[Me2CCp2ZrMe2AlMe2][B(C6F5)4] isomer 5 in benzene
 Zr                 4.34495400    0.36834800   -0.24349500
 C                  4.75740200    2.61302600   -0.88497200
 H                  5.14857300    2.76579100   -1.89123200
 H                  4.52856200    3.59604500   -0.45878500
 H                  5.63811200    2.32172000   -0.27271400
 F                  0.41666900    1.83378200    3.60699800
 C                 -0.73143100    1.21193200    3.31829900
 C                 -1.01702800    0.81568200    2.02883300
 C                 -1.65248500    0.95345200    4.31746900
 C                 -2.17034900    0.14941700    1.64355200
 F                 -0.07685600    1.09631500    1.09855100
 C                 -2.82770800    0.30755600    3.99028800
 F                 -1.40786200    1.32359600    5.57102700
 C                 -3.06895900   -0.07226200    2.67567900
 B                 -2.39865200   -0.14135900    0.03755300
 F                 -3.72665500    0.05965300    4.94074200
 F                 -4.24252500   -0.67377800    2.45913800
 C                 -2.56079600    1.39021800   -0.55672600
 C                 -3.68965600   -1.10952900   -0.27889900
 C                 -1.15989200   -1.00234200   -0.64047800
 C                 -1.65572400    2.10457500   -1.32079300
 C                 -3.66025000    2.13578300   -0.14135100
 C                 -4.70550400   -0.86808500   -1.18999800
 C                 -3.73800900   -2.36254000    0.32007400
 C                 -0.18496500   -1.73095400    0.02380400
 C                 -1.14976600   -1.16206000   -2.02313000
 C                 -1.81738600    3.43730100   -1.67129200
 F                 -0.52111900    1.53676600   -1.77876800
 C                 -3.87120200    3.46065900   -0.47012600
 F                 -4.59262700    1.55498500    0.62532000
 C                 -5.71485900   -1.78087300   -1.46439700
 F                 -4.76774300    0.28071100   -1.87574400
 C                 -4.72137000   -3.30091100    0.07848900
 F                 -2.78255000   -2.70599100    1.19961300
 C                  0.74243200   -2.53051900   -0.62906800
 F                 -0.04601700   -1.67951200    1.35704300
 C                 -0.23514100   -1.93640000   -2.71370100
 F                 -2.06920900   -0.53064600   -2.75972200
 C                 -2.93477200    4.12364400   -1.24496300
 F                 -0.89061900    4.05858500   -2.40375300
 F                 -4.95416000    4.10870900   -0.04558500
 C                 -5.72561600   -3.00425100   -0.82623900
 F                 -6.67008600   -1.48905200   -2.34696400
 F                 -4.71345200   -4.48159800    0.69766700
 C                  0.72826900   -2.63059700   -2.00349700
 F                  1.70668500   -3.15966500    0.06400400
 F                 -0.26219800   -2.01603200   -4.04200400
 F                 -3.10817800    5.40182300   -1.56723200
 F                 -6.68411300   -3.89060300   -1.08129900
 F                  1.65604100   -3.34923800   -2.63516800
 C                  2.18936600    0.40608200   -1.19464600
 H                  2.34164200   -0.57273000   -0.69351200
 H                  1.19684600    0.66035200   -0.80984200
 H                  2.08785600    0.16442800   -2.25399800
 Al                 2.58553600    2.51393900   -1.27418500
 C                  1.68125200    3.48936700    0.16149400
 H                  1.97137500    4.54389500    0.14863400
 H                  0.59772200    3.45399900    0.01946500
 H                  1.87899700    3.10298500    1.16409300
 C                  2.48580700    2.95558600   -3.17542300
 H                  1.46500900    2.82609100   -3.54298300
 H                  2.76671000    3.99452300   -3.36438600
 H                  3.14143000    2.31827000   -3.77571100
 C                  3.05182600    0.49211900    1.94805300
 C                  4.17177700    1.32527200    2.10519200
 C                  5.33591900    0.51649600    2.00144500
 C                  4.93864800   -0.83272900    1.79188300
 C                  3.51910000   -0.83413100    1.75042500
 C                  4.77692200   -1.89328700   -1.17097100
 C                  4.89045800   -1.05253800   -2.30967500
 C                  5.99536700   -0.20701100   -2.11501600
 C                  6.56714400   -0.52047000   -0.85342600
 C                  5.82306000   -1.57864800   -0.26361200
 H                  2.01757200    0.79895300    1.97278700
 H                  4.15299900    2.38969800    2.28464700
 H                  6.35353100    0.87307000    2.07243800
 H                  2.88794500   -1.69689000    1.58874500
 H                  4.01184000   -2.64297500   -1.02269200
 H                  4.25065300   -1.07739700   -3.17873100
 H                  6.35957500    0.53570400   -2.80807000
 H                  7.42793800   -0.03280800   -0.41911800
 C                  5.83659000   -1.93931900    1.22666600
 C                  5.23814500   -3.32196800    1.47228700
 H                  4.22824500   -3.41783800    1.07423200
 H                  5.86082200   -4.08225300    0.99950700
 H                  5.19721500   -3.52043200    2.54380900
 C                  7.24635700   -1.87143900    1.80749500
 H                  7.87511200   -2.62748400    1.33598900
 H                  7.71578200   -0.89990600    1.65461600
 H                  7.21243200   -2.06426200    2.88031500
90
[Me2CCp2ZrMe2AlMe2][B(C6F5)4] isomer 6
 Zr        4.185093164470     -0.197517297772      0.880075847852
 C         5.825675789488      1.160075086507     -0.212670737019
 H         6.180629196141      1.268486051810     -1.244369073722
 H         6.201952728090      2.007220350604      0.361416506161
 H         6.416898590368      0.288661582680      0.121496628057
 F        -5.754112704296      2.949527754351      1.678813782053
 C        -5.246341812912      2.313972658581      0.624929401932
 C        -4.060022365680      1.613802245989      0.717342671956
 C        -5.909562648926      2.352828887396     -0.589958479149
 C        -3.479705123637      0.917202239477     -0.336183055031
 F        -3.451304112056      1.613342441145      1.914454326209
 C        -5.366837181134      1.693949971657     -1.674995807959
 F        -7.051666310026      3.021290336005     -0.709759794944
 C        -4.171303129285      1.002109127437     -1.534253287332
 B        -2.010736451489      0.221216281648     -0.092203625057
 F        -5.990065671148      1.734565708978     -2.850543446991
 F        -3.711411139091      0.414354905864     -2.646010166845
 C        -1.053534578986      1.547431880306      0.149458480988
 C        -1.524706402837     -0.738692960355     -1.341254425611
 C        -1.986086629082     -0.831594815943      1.179413230291
 C        -0.535525173383      1.993866310151      1.354915628579
 C        -0.872722288658      2.430121928981     -0.912695283903
 C        -0.312648052498     -0.708294314890     -2.004969304264
 C        -2.354309798254     -1.788050185637     -1.725482462744
 C        -3.079149105067     -1.368509477523      1.846432716721
 C        -0.770091829774     -1.353873462506      1.586484615867
 C         0.117872760791      3.209974993926      1.504193579792
 F        -0.601315154029      1.247655161569      2.467807736882
 C        -0.215105511744      3.643467452599     -0.813218695470
 F        -1.355265688479      2.110105972025     -2.117412490858
 C         0.050100623786     -1.609684062863     -2.995175182714
 F         0.630083485705      0.214390522677     -1.709156951645
 C        -2.040415103399     -2.708819334089     -2.707814278416
 F        -3.540058505470     -1.934315660977     -1.126182782436
 C        -2.968653803003     -2.309916033222      2.864239137112
 F        -4.323830156561     -1.004678515981      1.542067547426
 C        -0.610180676996     -2.280854404739      2.592463184901
 F         0.374695675636     -0.934609010077      0.989208223410
 C         0.283138198664      4.042264064630      0.417193055480
 F         0.653462415124      3.547557222634      2.681373579428
 F        -0.056754942061      4.430289128002     -1.874734386721
 C        -0.818964642308     -2.618951648634     -3.354402908695
 F         1.247708979909     -1.516181527574     -3.586330686643
 F        -2.887261994104     -3.680057035241     -3.033060909823
 C        -1.724455279616     -2.771405067968      3.246384483996
 F        -4.053726422828     -2.777358578013      3.471284391131
 F         0.618679475300     -2.707657064887      2.938367034237
 F         0.936092416059      5.193941214875      0.540571538787
 F        -0.485063667903     -3.494581291161     -4.295686345525
 F        -1.595686428610     -3.669422228436      4.216740195645
 C         2.532093030387      1.372677874858      0.348098569754
 H         1.824742209514      1.703824878137     -0.424587472227
 H         2.506426572373      2.121277031894      1.140106522756
 H         1.965939837923      0.489958520421      0.719652328954
 Al        3.983716129509      2.011353200934     -1.069027105523
 C         4.192024889751      3.915135832135     -0.680416128332
 H         3.306850753052      4.477431092178     -0.990072811467
 H         4.339529815887      4.109990627213      0.385281614112
 H         5.042057974324      4.347075743843     -1.214660006505
 C         3.663068687369      1.266607280923     -2.851557911195
 H         3.093337849116      0.335220135369     -2.846040399330
 H         3.077423411246      1.978283195300     -3.440318452324
 H         4.589020585182      1.090776380023     -3.406963305173
 C         4.475537830143     -1.669299680589     -1.178685608386
 C         3.128944406260     -1.783284540616     -0.793659455988
 C         3.093539401634     -2.362412782418      0.501951482484
 C         4.425203716615     -2.627377779804      0.923040396141
 C         5.275672537061     -2.183882610656     -0.122882211864
 C         5.757610763644     -0.427116667639      2.790403176660
 C         5.168086063062      0.847239520631      3.011286918484
 C         3.802736031406      0.649301148941      3.274942196412
 C         3.540524692281     -0.742769161365      3.207241340247
 C         4.756434921376     -1.423830936285      2.922963920493
 H         4.833844669517     -1.270444628620     -2.115290617641
 H         2.272080208531     -1.480330257336     -1.375142477422
 H         2.198189283121     -2.550686395035      1.076235361535
 H         6.354942173921     -2.226740921165     -0.121357410826
 H         6.798953632931     -0.600797112857      2.562518475416
 H         5.684884729975      1.794383571550      3.003582701393
 H         3.073646928770      1.415494029709      3.493646800895
 H         2.571025015647     -1.204511301897      3.336240745976
 C         4.844786389572     -2.854621194109      2.379679309740
 C         6.265144313816     -3.403781544598      2.475767198157
 H         6.996433418966     -2.768924204274      1.975200949458
 H         6.557239692669     -3.491023132735      3.522886129859
 H         6.310390340014     -4.392975189958      2.018735287377
 C         3.878450983096     -3.790062670092      3.102401608529
 H         4.161794327894     -3.873135471033      4.152399648506
 H         2.848975623143     -3.440645653398      3.056821753339
 H         3.917956285102     -4.781789521596      2.650061872152
90
[Me2CCp2ZrMe2AlMe2][B(C6F5)4] isomer 6 in benzene
 Zr                -4.13523600    0.50324600   -0.03609700
 C                 -5.06897000    2.49062500    0.90015300
 H                 -5.09227500    2.95573100    1.89270300
 H                 -5.46585400    3.21151600    0.18467500
 H                 -5.86118700    1.72428000    1.01569800
 F                  6.11730500    1.03587000   -2.95453200
 C                  5.69424900    0.85421800   -1.70361500
 C                  4.40708900    0.42980000   -1.44109400
 C                  6.55107500    1.09709800   -0.64436300
 C                  3.90219600    0.20590800   -0.16558300
 F                  3.61529800    0.22002300   -2.50502600
 C                  6.09494000    0.91043300    0.64441500
 F                  7.79559700    1.51019500   -0.86714600
 C                  4.79249000    0.48117400    0.86036100
 B                  2.31380400   -0.19624400   -0.01281300
 F                  6.90721900    1.15190000    1.67323300
 F                  4.43734500    0.35035800    2.14578600
 C                  1.56990000    1.18118800   -0.54213800
 C                  1.89757000   -0.64117300    1.51852400
 C                  1.88195300   -1.53063100   -0.88224700
 C                  0.95159500    1.37062500   -1.76847100
 C                  1.69704900    2.33983200    0.21891300
 C                  0.83348100   -0.17475100    2.26837700
 C                  2.59250600   -1.69012100    2.11150800
 C                  2.72420700   -2.45837100   -1.47716300
 C                  0.53797000   -1.86121100   -0.95828700
 C                  0.48328600    2.60166600   -2.20764700
 F                  0.73729800    0.35026100   -2.61154800
 C                  1.22728000    3.58139300   -0.16940600
 F                  2.31118100    2.27913400    1.40681800
 C                  0.49415300   -0.66999400    3.51934800
 F                  0.02703700    0.80433900    1.80929000
 C                  2.29579200   -2.21528200    3.35464600
 F                  3.62432000   -2.24178200    1.46064400
 C                  2.26758000   -3.59487600   -2.13420800
 F                  4.05103600   -2.30889100   -1.45169300
 C                  0.03724900   -2.97014500   -1.60481300
 F                 -0.38123200   -1.05025500   -0.38394800
 C                  0.61811900    3.71588100   -1.40664400
 F                 -0.14666700    2.70493100   -3.38057200
 F                  1.36439200    4.64665500    0.61812100
 C                  1.23033100   -1.69777500    4.07093100
 F                 -0.55308800   -0.16904100    4.18327100
 F                  3.01286500   -3.21290400    3.86706200
 C                  0.91377300   -3.85522700   -2.20422000
 F                  3.12752700   -4.44206100   -2.69436500
 F                 -1.28549000   -3.19188400   -1.65577300
 F                  0.16026100    4.89780300   -1.80929900
 F                  0.91639300   -2.18890300    5.26571800
 F                  0.45897900   -4.93579900   -2.83072200
 C                 -2.08919200    1.61451400   -0.41347600
 H                 -1.15440300    1.86121600    0.10861200
 H                 -2.07646200    2.13106600   -1.37346900
 H                 -1.88314200    0.54538300   -0.63408800
 Al                -2.94930800    3.01406600    0.95725700
 C                 -2.89287100    4.70925300   -0.01684200
 H                 -1.87696800    5.11054200   -0.05955800
 H                 -3.24867000    4.61072600   -1.04604500
 H                 -3.51027800    5.46593000    0.47457900
 C                 -2.24678800    2.79151600    2.77087400
 H                 -2.15443000    1.75647500    3.10418100
 H                 -1.24245100    3.22233800    2.82747600
 H                 -2.86149500    3.32558100    3.50128200
 C                 -4.10231300   -0.27541100    2.38451100
 C                 -2.91239900   -0.74347600    1.80200000
 C                 -3.26089300   -1.64684300    0.76348400
 C                 -4.67664500   -1.75560000    0.70579800
 C                 -5.19034200   -0.89093000    1.70811000
 C                 -6.18409500    0.08511000   -1.36444600
 C                 -5.54979800    1.13746900   -2.07770600
 C                 -4.33904100    0.64181300   -2.58935500
 C                 -4.21703300   -0.71452800   -2.18984800
 C                 -5.36947200   -1.07557300   -1.43970700
 H                 -4.17809600    0.42037200    3.20634900
 H                 -1.90980200   -0.46238100    2.08372700
 H                 -2.55913000   -2.15436300    0.11762200
 H                 -6.23545700   -0.72216400    1.92441100
 H                 -7.13142200    0.16264300   -0.85088400
 H                 -5.94229000    2.13243100   -2.22022900
 H                 -3.63019600    1.18704100   -3.19378700
 H                 -3.38016000   -1.36095900   -2.41659700
 C                 -5.46021000   -2.28390500   -0.50072400
 C                 -6.90675400   -2.60378200   -0.13512200
 H                 -7.42877400   -1.75178100    0.29995800
 H                 -7.45207600   -2.91290600   -1.02747500
 H                 -6.93147100   -3.41932100    0.58842900
 C                 -4.79356400   -3.51679500   -1.10541000
 H                 -5.33153700   -3.82288000   -2.00335600
 H                 -3.75456100   -3.33912300   -1.37788200
 H                 -4.81689300   -4.33711700   -0.38711700
90
[Me2CCp2ZrMe2AlMe2][B(C6F5)4] isomer 7
 C                 -4.94535900   -1.08736300   -2.36570800
 C                 -3.66651700   -0.54853800   -2.58865900
 C                 -3.68328100    0.80688700   -2.17171500
 C                 -4.98655500    1.12436000   -1.70033900
 C                 -5.75955700   -0.06115900   -1.81527300
 C                 -5.44352000    0.96430400    1.44005700
 C                 -4.49713000    0.37534000    2.32133900
 C                 -3.22518400    0.86200300    1.97809900
 C                 -3.38044400    1.74277100    0.87406200
 C                 -4.76242200    1.82564800    0.54183700
 H                 -5.26156500   -2.09354700   -2.59351900
 H                 -2.81600200   -1.06455000   -3.00882100
 H                 -2.83430900    1.47543900   -2.19574900
 H                 -6.79591200   -0.17252600   -1.53201100
 H                 -6.50801000    0.78225500    1.45481500
 H                 -4.71815300   -0.31371900    3.12216800
 H                 -2.29093600    0.61774700    2.46185700
 H                 -2.57368400    2.25310800    0.36474500
 Zr                -4.04574800   -0.42673800   -0.06122300
 C                 -5.27095500   -2.35626400    0.64729500
 H                 -5.54794000   -3.07480200   -0.12442700
 H                 -5.49892200   -2.80066900    1.62288000
 H                 -6.03679100   -1.56045700    0.59349900
 F                  6.42313600   -2.55756500   -0.08250200
 C                  5.76315400   -1.52745100   -0.60679700
 C                  4.52458600   -1.15365500   -0.12388400
 C                  6.31632600   -0.81740400   -1.65881600
 C                  3.78646100   -0.08173800   -0.61248900
 F                  4.02551900   -1.88444400    0.88456000
 C                  5.61522900    0.24282100   -2.19740800
 F                  7.50441300   -1.15728500   -2.14719700
 C                  4.37383600    0.58315700   -1.67755500
 B                  2.28035700    0.17426800   -0.00314900
 F                  6.13139000    0.92552000   -3.21732300
 F                  3.76062600    1.61157200   -2.27971400
 C                  1.48536700   -1.17525700   -0.52919000
 C                  1.62073300    1.60321800   -0.49920500
 C                  2.23447000    0.34257400    1.63616500
 C                  1.19590300   -2.29802600    0.23188300
 C                  1.25019500   -1.33284900   -1.89148100
 C                  0.36845300    1.82175100   -1.03849300
 C                  2.33793800    2.77099000   -0.24760800
 C                  3.30668900    0.55242600    2.49148000
 C                  0.99756300    0.40286000    2.25772000
 C                  0.70493900   -3.48227600   -0.30212400
 F                  1.33255800   -2.29398700    1.56451200
 C                  0.73759000   -2.48354200   -2.46363100
 F                  1.53693700   -0.32816300   -2.72750400
 C                 -0.12418200    3.07868500   -1.35084000
 F                 -0.48836500    0.80423500   -1.29404400
 C                  1.88729200    4.04467400   -0.54122400
 F                  3.54881500    2.68420100    0.30754300
 C                  3.16145900    0.76140600    3.85823400
 F                  4.56091600    0.56959200    2.03870700
 C                  0.80113200    0.60453900    3.60682000
 F                 -0.12833700    0.24254600    1.51821800
 C                  0.46895200   -3.57889600   -1.65834100
 F                  0.41160800   -4.51036800    0.49682200
 F                  0.50627000   -2.55548900   -3.77422000
 C                  0.63295200    4.20344400   -1.10561700
 F                 -1.35369200    3.20581000   -1.88180600
 F                  2.63379300    5.11298100   -0.28553700
 C                  1.90162400    0.78568400    4.42461500
 F                  4.22830100    0.94790600    4.62869300
 F                 -0.43585000    0.62791500    4.11922200
 F                 -0.03139200   -4.69446300   -2.18187000
 F                  0.16266800    5.41152300   -1.39602600
 F                  1.74637400    0.98625600    5.72850800
 Al                -3.22544600   -3.02034800    1.08667500
 C                 -2.89497800   -2.86108300    3.01080200
 H                 -3.69642200   -3.28791400    3.61957800
 H                 -1.98118200   -3.40321300    3.27112300
 H                 -2.74512900   -1.82894000    3.33917800
 C                 -3.08799200   -4.64981900    0.01867000
 H                 -3.30105200   -4.45731100   -1.03706900
 H                 -2.08622600   -5.08218300    0.07352900
 H                 -3.78606600   -5.41914000    0.35863900
 C                 -2.02023700   -1.58883900    0.05900600
 H                 -1.71733300   -2.09755600   -0.85722500
 H                 -1.74289200   -0.52323500   -0.09776400
 H                 -1.28113300   -1.83239300    0.83194200
 C                 -5.31789200    2.32076400   -0.79915600
 C                 -4.61181900    3.59117000   -1.26424000
 H                 -3.53417200    3.46415100   -1.33444400
 H                 -4.98165600    3.87945700   -2.24905800
 H                 -4.81405100    4.40258300   -0.56389000
 C                 -6.82255600    2.56501500   -0.72529400
 H                 -7.19653500    2.85572000   -1.70762300
 H                 -7.37792700    1.68438500   -0.40240100
 H                 -7.03183800    3.37138700   -0.02142400
90
[Me2CCp2ZrMe2AlMe2][B(C6F5)4] isomer 7 in benzene
 C                 -5.20305200   -1.10602200   -2.27851800
 C                 -3.91270200   -0.63433000   -2.57398900
 C                 -3.84250000    0.72731900   -2.18055400
 C                 -5.10325300    1.11502300   -1.65021400
 C                 -5.93721100   -0.03399600   -1.70394600
 C                 -5.48166300    0.98256000    1.47993200
 C                 -4.54467400    0.36204700    2.34985900
 C                 -3.26115600    0.80256500    1.98807600
 C                 -3.40029600    1.69125400    0.88820900
 C                 -4.78168100    1.82241000    0.57430300
 H                 -5.57967000   -2.09837100   -2.47327000
 H                 -3.11540100   -1.19820500   -3.03382200
 H                 -2.96575800    1.35467100   -2.26281600
 H                 -6.96153800   -0.09174400   -1.36495300
 H                 -6.55169800    0.83582300    1.50821600
 H                 -4.78175300   -0.31591900    3.15578000
 H                 -2.32951800    0.52657400    2.45823700
 H                 -2.58285600    2.17647200    0.37169200
 Zr                -4.16197100   -0.45534300   -0.03571300
 C                 -5.25554200   -2.43452700    0.73724300
 H                 -5.57352600   -3.15122300   -0.02051100
 H                 -5.42819500   -2.88477700    1.72160300
 H                 -6.03404200   -1.64514100    0.73220000
 F                  6.46455500   -2.52718800    0.16036200
 C                  5.81144900   -1.53276100   -0.44025500
 C                  4.56216600   -1.13606900   -0.00649300
 C                  6.38523500   -0.88547500   -1.52038000
 C                  3.83000400   -0.09961900   -0.57401200
 F                  4.04803600   -1.80715700    1.03584600
 C                  5.69244500    0.13708400   -2.13524000
 F                  7.58587300   -1.24901100   -1.96250600
 C                  4.43913400    0.50271500   -1.66361300
 B                  2.30826300    0.18386600   -0.01290800
 F                  6.22929500    0.76088700   -3.18397300
 F                  3.83761600    1.49127000   -2.34074300
 C                  1.53072500   -1.19988800   -0.46954600
 C                  1.64953300    1.57285900   -0.61063800
 C                  2.23445700    0.45192400    1.61185800
 C                  1.20346600   -2.26747800    0.35266100
 C                  1.34545900   -1.44697300   -1.82586100
 C                  0.40682500    1.74038800   -1.19164100
 C                  2.34442700    2.76258400   -0.41053300
 C                  3.29145900    0.72316300    2.46764900
 C                  0.98625400    0.53670700    2.21015500
 C                  0.71883800   -3.48027600   -0.11995900
 F                  1.30785600   -2.18197800    1.68625600
 C                  0.84974900   -2.63068100   -2.34027800
 F                  1.67152400   -0.50009600   -2.71545700
 C                 -0.09981400    2.97078200   -1.58043700
 F                 -0.42025800    0.69633400   -1.41268200
 C                  1.88111900    4.01002300   -0.78296600
 F                  3.54768900    2.72585800    0.17288800
 C                  3.12591300    1.01206200    3.81648300
 F                  4.55514700    0.72497800    2.03290300
 C                  0.77124600    0.81560600    3.54310000
 F                 -0.12332800    0.32113500    1.46583400
 C                  0.53740100   -3.66634800   -1.47509700
 F                  0.39853300   -4.45601400    0.73272400
 F                  0.68122100   -2.79267400   -3.65258100
 C                  0.63688100    4.11797500   -1.37959100
 F                 -1.31780600    3.05042000   -2.13825900
 F                  2.60825300    5.10392100   -0.57135900
 C                  1.85887600    1.05649600    4.36256700
 F                  4.18233000    1.25486200    4.58942000
 F                 -0.46932100    0.85449900    4.04188400
 F                  0.06217200   -4.81634900   -1.94483400
 F                  0.15743600    5.30316200   -1.74298700
 F                  1.68403100    1.33215900    5.65131600
 Al                -3.17766200   -3.02416700    1.02379900
 C                 -2.71404500   -2.90149100    2.92301800
 H                 -3.34212700   -3.54169400    3.54770800
 H                 -1.68038600   -3.22839900    3.07272200
 H                 -2.78425500   -1.88493300    3.31957000
 C                 -3.03131000   -4.62834100   -0.08447100
 H                 -3.26127000   -4.41218600   -1.13216600
 H                 -2.02764800   -5.05773400   -0.04944500
 H                 -3.72276400   -5.40654700    0.24936100
 C                 -2.06661100   -1.52464600   -0.02663600
 H                 -1.75938900   -2.03783200   -0.93919200
 H                 -1.86590900   -0.45082500   -0.22666700
 H                 -1.29607900   -1.69826800    0.73258600
 C                 -5.33814900    2.33946600   -0.75746900
 C                 -4.56465000    3.55720000   -1.25454700
 H                 -3.49732900    3.36587100   -1.34383500
 H                 -4.93596600    3.85398500   -2.23618200
 H                 -4.70400300    4.38858300   -0.56251700
 C                 -6.82218100    2.67918800   -0.65063000
 H                 -7.20076800    2.98068800   -1.62786600
 H                 -7.42304100    1.83973700   -0.30171100
 H                 -6.96108400    3.50589100    0.04690600
90
[Me2CCp2ZrMe2AlMe2][B(C6F5)4] isomer 8
 Zr       -4.144895920378     -0.537474437033     -0.178766530854
 C        -2.568802087503      0.809924218924      0.903808569464
 H        -1.966337320805      0.128350240800      0.257527544460
 H        -1.962602279250      1.718618270367      0.804470369384
 H        -2.417724128835      0.455277563161      1.922834116312
 F         5.056723249205      2.925791096740     -2.455137562910
 C         4.821927328792      2.303399615767     -1.301896861696
 C         3.719200681509      1.488036893818     -1.142679720736
 C         5.690126338720      2.472487190266     -0.236617582740
 C         3.419753585094      0.797674461144      0.025748045039
 F         2.903650715374      1.362462950588     -2.203011632180
 C         5.429506617295      1.824713103564      0.954410846296
 F         6.757930360877      3.253544964669     -0.359184695484
 C         4.307891450365      1.014081876627      1.067795111657
 B         2.015377871287     -0.054413330667      0.093821732385
 F         6.251653987953      1.989585753057      1.987980388231
 F         4.125431945946      0.446383125787      2.265901727390
 C         0.902471110747      1.168038542612     -0.009655201648
 C         1.885837659132     -1.003620048492      1.432206490442
 C         1.866542698948     -1.168504142938     -1.112888906744
 C         0.162565180802      1.522222797200     -1.127326453078
 C         0.867371917298      2.107611215048      1.017801901368
 C         0.806874095516     -1.084605498910      2.290760513498
 C         2.879769286835     -1.946467222867      1.677557455699
 C         2.881191240976     -1.649242837089     -1.929783540286
 C         0.661058662014     -1.835125180952     -1.259383990126
 C        -0.526361471221      2.723510362316     -1.244409721547
 F         0.069950100259      0.712856894796     -2.196210639840
 C         0.182372165145      3.308680610836      0.952990245432
 F         1.558216281944      1.875777762953      2.136226126982
 C         0.707548605751     -2.002937272125      3.325177596386
 F        -0.253880465931     -0.265924218123      2.152121230755
 C         2.834512658779     -2.872328027050      2.702850769237
 F         3.956047717965     -1.981431847510      0.884664531054
 C         2.706686945865     -2.686466017642     -2.839545584477
 F         4.109915134483     -1.136665030831     -1.883936679481
 C         0.445469852209     -2.871502415939     -2.140570184193
 F        -0.408127275036     -1.472644611052     -0.503810325967
 C        -0.513936674059      3.629670458058     -0.202523964269
 F        -1.201184248655      3.006509722575     -2.364218866131
 F         0.197230147407      4.164886013557      1.970183476835
 C         1.729917930750     -2.903788853509      3.538592646260
 F        -0.384464555799     -2.032928499402      4.097010501237
 F         3.825100602633     -3.739427299323      2.888259736696
 C         1.478889627694     -3.307582543728     -2.948301995704
 F         3.716421342360     -3.094610444039     -3.599458117415
 F        -0.759467427921     -3.464181716380     -2.214437268928
 F        -1.154791828635      4.789343448470     -0.302657219563
 F         1.651929971062     -3.793999460439      4.521784635733
 F         1.288945698069     -4.305271958925     -3.804270317776
 C        -5.911041151209      0.836447565498      0.704903288997
 H        -6.193493610702      0.626609880191      1.736833982346
 H        -6.465821786413      0.109120697271      0.089510353280
 Al       -4.201232922200      2.172222182706      0.978079365855
 C        -4.336560498342      2.636950648690      2.871575433118
 H        -5.222288545809      3.242942563284      3.077770383729
 H        -4.384350457886      1.753534413767      3.513551479802
 H        -3.470880688710      3.222879385938      3.191576504044
 C        -4.134496134359      3.490284466341     -0.473348894358
 H        -3.746429908749      4.440199255982     -0.098018623966
 H        -3.489386001377      3.201815376257     -1.307306665658
 H        -5.126160903894      3.701103408200     -0.885264738732
 H        -6.398889821518      1.772975494986      0.408010435389
 C        -4.779426462076     -2.074506482867      1.768639697209
 C        -3.417800586249     -2.314455515443      1.515925082366
 C        -3.302701555287     -2.830500344429      0.200443625791
 C        -4.602716637093     -2.933949645992     -0.367762365256
 C        -5.511419564985     -2.453833440951      0.610421058117
 C        -5.435592562087     -0.521743221036     -2.301543215660
 C        -4.685775817166      0.682870135530     -2.359829291906
 C        -3.323987054506      0.340448096944     -2.423679324950
 C        -3.228947859551     -1.075906222872     -2.390894472075
 C        -4.542656002586     -1.622962125383     -2.328001994836
 H        -5.199375483862     -1.696600460411      2.687951913318
 H        -2.597494994361     -2.137145153248      2.196767756702
 H        -2.374403770244     -3.082651929945     -0.292464191781
 H        -6.583535077937     -2.385033975034      0.501580247871
 H        -6.512151899223     -0.583199247860     -2.245080321428
 H        -5.089356967202      1.683220531773     -2.372065355344
 H        -2.493754029803      1.026984325578     -2.506040913916
 H        -2.307046759136     -1.639911619137     -2.405079114324
 C        -4.879783635406     -3.048213746343     -1.871643552095
 C        -6.341252833408     -3.391815058956     -2.144886735087
 H        -7.034347808088     -2.688891216273     -1.682076151019
 H        -6.527068632001     -3.389108090877     -3.219553448678
 H        -6.563866787282     -4.386507732048     -1.757058208857
 C        -3.975761002058     -4.081964100136     -2.536848871395
 H        -4.169240319042     -4.103597739348     -3.610144848415
 H        -2.921566984288     -3.862557030641     -2.390715777737
 H        -4.179553746940     -5.071010798441     -2.124571394920
90
[Me2CCp2ZrMe2AlMe2][B(C6F5)4] isomer 8 in benzene
 Zr                -4.01812900    0.33740200    0.19591900
 C                 -2.11036400    1.50443500    0.92041700
 H                 -1.71264200    0.61959600    0.37208500
 H                 -1.37367800    2.25330200    0.60549300
 H                 -1.91467700    1.30645900    1.97352800
 F                  5.50268300    1.80481900   -3.18935200
 C                  5.27363600    1.43140400   -1.93054000
 C                  4.07720500    0.84651500   -1.56686300
 C                  6.24405300    1.63240300   -0.96458800
 C                  3.77457900    0.41981100   -0.27924100
 F                  3.16800700    0.68239100   -2.54212400
 C                  5.98870500    1.24446000    0.33468100
 F                  7.40482400    2.19686000   -1.28502800
 C                  4.77095700    0.65920300    0.65404500
 B                  2.26444400   -0.16381200    0.02062900
 F                  6.91144600    1.44268500    1.27555200
 F                  4.60987700    0.33747900    1.94431000
 C                  1.34889500    1.19236500   -0.22859900
 C                  2.11130400   -0.84239700    1.51220800
 C                  1.84224100   -1.41971300   -0.95986900
 C                  0.57922300    1.47778200   -1.34612600
 C                  1.53917300    2.27687500    0.62300000
 C                  1.11716400   -0.59331500    2.43960200
 C                  2.96595600   -1.88376200    1.85915000
 C                  2.69327800   -2.19021300   -1.73921200
 C                  0.53738000   -1.88604800   -0.91803900
 C                  0.06711800    2.73923000   -1.62487700
 F                  0.28575800    0.53547500   -2.25715900
 C                  1.03416100    3.54473000    0.39629900
 F                  2.28503700    2.12094000    1.72173600
 C                  0.97818000   -1.29354100    3.62903900
 F                  0.19074700    0.35713100    2.22522000
 C                  2.87503800   -2.60295900    3.03512300
 F                  3.94993300   -2.23052800    1.01922700
 C                  2.27913600   -3.31270000   -2.44615500
 F                  3.99028400   -1.89397200   -1.85384900
 C                  0.08425500   -2.99592400   -1.59710100
 F                 -0.38671200   -1.23201400   -0.17374300
 C                  0.29960900    3.78538400   -0.75424100
 F                 -0.64515000    2.94546900   -2.73718500
 F                  1.26484100    4.53903000    1.25017900
 C                  1.86417500   -2.30547700    3.93335100
 F                 -0.02124700   -1.00643200    4.46840400
 F                  3.73516000   -3.58172200    3.30974200
 C                  0.96379700   -3.72334200   -2.37682300
 F                  3.14453900   -4.00380600   -3.18318200
 F                 -1.19892500   -3.37616300   -1.50222200
 F                 -0.16196100    5.00347900   -1.01547800
 F                  1.74499600   -2.99085300    5.06667300
 F                  0.54775700   -4.79729000   -3.03976400
 C                 -5.40377200    2.15174100    0.94451000
 H                 -5.63676300    2.14596900    2.00967300
 H                 -6.11665000    1.44616800    0.48104200
 Al                -3.47674200    3.14515500    0.87821700
 C                 -3.31056500    3.92055100    2.66567100
 H                 -4.03604400    4.72255900    2.82313400
 H                 -3.46083700    3.17788600    3.45349300
 H                 -2.31803800    4.35539800    2.81184500
 C                 -3.30148700    4.18853700   -0.77593800
 H                 -2.72269200    5.09613200   -0.58887000
 H                 -2.79721400    3.65681700   -1.58712400
 H                 -4.27549000    4.51174000   -1.15548000
 H                 -5.76369900    3.10130900    0.52967800
 C                 -4.76016000   -0.74135500    2.39402800
 C                 -3.46809100   -1.23309700    2.14020000
 C                 -3.50988600   -1.96701500    0.92743100
 C                 -4.84224600   -1.95207000    0.42859200
 C                 -5.60801500   -1.18054000    1.34096900
 C                 -5.44193600    0.22265100   -1.82952800
 C                 -4.53205600    1.27291100   -2.12386100
 C                 -3.24273400    0.71790700   -2.19846600
 C                 -3.35125600   -0.67396100   -1.93849000
 C                 -4.72164400   -0.99444900   -1.72077400
 H                 -5.06389300   -0.15848300    3.24989200
 H                 -2.59390500   -1.08562400    2.75746000
 H                 -2.66259100   -2.44527900    0.45610900
 H                 -6.66166300   -0.95797000    1.25658100
 H                 -6.50883500    0.33908000   -1.70770000
 H                 -4.78837600    2.30897600   -2.28200800
 H                 -2.33130600    1.24725500   -2.43543300
 H                 -2.52587800   -1.37127500   -1.90899300
 C                 -5.22610000   -2.26341100   -1.02277500
 C                 -6.73500100   -2.42638700   -1.17994400
 H                 -7.29391000   -1.56317500   -0.81854900
 H                 -6.98201500   -2.57132800   -2.23218000
 H                 -7.06900200   -3.30113500   -0.62101900
 C                 -4.51736200   -3.51175200   -1.53967000
 H                 -4.76143200   -3.66429000   -2.59170400
 H                 -3.43632100   -3.44033800   -1.45122600
 H                 -4.84814600   -4.38337900   -0.97367100
86
[EBIZrMe][B(C6F5)4] isomer 1 backward
 Zr        3.493992911344      0.049395708764      0.093060348294
 C         3.022358516929     -1.427408055310      1.682393465897
 H         2.814447380814     -0.993946476148      2.657967745248
 H         2.065459296401     -1.806323668380      1.279887985107
 H         3.687590937467     -2.282217775910      1.789539321582
 F        -5.190060839046     -2.696301402247     -1.838000844890
 C        -4.827314172107     -1.853315923588     -0.874465581409
 C        -3.536891810471     -1.368928435146     -0.799094946472
 C        -5.751525856489     -1.449451314348      0.074579323198
 C        -3.092306608225     -0.476203675910      0.168855751314
 F        -2.676358981206     -1.791527049261     -1.740219655919
 C        -5.358528176810     -0.576110924256      1.068996074358
 F        -6.999498644445     -1.900841637951      0.029116865903
 C        -4.049621973085     -0.114033009627      1.103460133890
 B        -1.498289895229     -0.078470596831      0.187208653604
 F        -6.235652633367     -0.188942209148      1.991252587388
 F        -3.757647546783      0.715487632181      2.113441098859
 C        -0.791553727259     -1.520045942875      0.570026327787
 C        -1.162327379444      1.156174421248      1.228277536577
 C        -0.972444858321      0.531682428633     -1.256516954290
 C        -0.128921660670     -2.381627539782     -0.290936619561
 C        -1.049956874855     -2.057354550138      1.828455256634
 C        -0.257516932183      1.157549558132      2.275409937474
 C        -1.825208628059      2.367028650667      1.047192966904
 C        -1.759646837581      1.020768816898     -2.294702233513
 C         0.372775864283      0.727313192648     -1.465574386004
 C         0.245874767467     -3.672471674387      0.056825188386
 F         0.195799501674     -2.011974676260     -1.544105083641
 C        -0.653109341687     -3.317986893643      2.233345897362
 F        -1.736368939686     -1.332832233214      2.717982383793
 C        -0.073234175357      2.236224053813      3.130857826514
 F         0.519738597457      0.089110098010      2.525311305648
 C        -1.653494290419      3.477561697156      1.853281617157
 F        -2.717255184180      2.481519283705      0.057329481543
 C        -1.237562531166      1.620277203711     -3.434931261565
 F        -3.085291552547      0.943054618855     -2.250722241551
 C         0.951238355491      1.304712722772     -2.570984973888
 F         1.272506571831      0.297840378637     -0.488523935403
 C         0.001117520485     -4.140430837049      1.331317698440
 F         0.831784822573     -4.473248395165     -0.837633231668
 F        -0.912202307512     -3.757655346079      3.459705553742
 C        -0.770198688142      3.408668848306      2.918440296181
 F         0.789790124610      2.153076122810      4.146138630803
 F        -2.334053081375      4.596794474924      1.631471834366
 C         0.129561476901      1.767214057931     -3.579821158235
 F        -2.043043273350      2.063276903409     -4.389489503683
 F         2.279897377972      1.422912214206     -2.662790623983
 F         0.375515862274     -5.365097906342      1.681538484302
 F        -0.594259831004      4.452561069152      3.717651052648
 F         0.647750575316      2.343862771869     -4.656284091821
 H         2.961568339263     -3.911784454596     -1.157036166924
 H         6.720132560410      1.442057185041     -1.655972204192
 H         7.712299220198      0.157561579164     -1.006212965540
 H         4.301767483385     -5.121702739497      0.514261737488
 H         6.318238885098     -4.107708743646      1.512160779417
 C         3.833987290901     -3.455046095970     -0.710583295071
 H         2.841164931792     -1.391326943480     -2.682695187322
 H         7.059473729293     -1.850455193151      0.868198782299
 C         6.751300442223      0.665213094105     -0.891473758092
 H         4.508598360012      0.716512859887     -2.771561971740
 H         4.945105783696      0.613202706292      2.805058410856
 H         2.450891361766      1.524062815580      2.722712108825
 H         1.011087524553      3.192853027994      0.739075614374
 H         1.352722366552      4.491395209784     -1.327408090552
 H         3.552016122479      4.551239732779     -2.449087090151
 H         5.456117231906      3.269615581432     -1.582796439789
 H         7.023132876540      0.590155769484      1.257402615796
 H         7.290476355301      2.180813311749      0.571106762036
 C         4.586434467627     -4.121195029932      0.214804253747
 C         5.748849974749     -3.535624650012      0.790952884018
 C         5.624206634636     -0.295743769722     -1.156448071616
 C         4.606107927364     -0.142731777616     -2.124196442109
 C         3.709165406880     -1.232629625707     -2.059635113040
 C         4.235527507119     -2.155745234087     -1.102944893594
 C         6.160031038390     -2.280184669319      0.444199173170
 C         5.410998786572     -1.565029019774     -0.526217741607
 C         5.231834851021      1.639825446262      0.860733832322
 C         4.533259202059      1.240733717183      2.027545645242
 C         3.205199017602      1.702727622363      1.975404041235
 C         3.071049337963      2.489731484535      0.793788039233
 C         1.973067307111      3.205647301580      0.239629843744
 C         2.171020708840      3.921002509868     -0.905787914860
 C         3.437152131396      3.948156872055     -1.557816614585
 C         4.495676442394      3.228911708941     -1.085180587622
 C         4.332134954453      2.466238877362      0.104709408100
 C         6.653309929231      1.294450803630      0.509438143095
86
[EBIZrMe][B(C6F5)4] isomer 1 backward in benzene
 Zr        3.005855100294      0.130577554082     -0.103930664437
 C         2.319650202404      1.698548390933     -1.528429780400
 H         2.027414466880      1.317219070137     -2.504272374863
 H         1.406235067295      2.047045318951     -1.018244811052
 H         2.969199445466      2.563872590286     -1.650981594004
 F        -5.765811232112      2.179366272097      2.497317523094
 C        -5.421608054015      1.437141663036      1.445908081106
 C        -4.110553758872      1.057873881760      1.239754074746
 C        -6.387071262866      1.036225461895      0.538720226689
 C        -3.681901265151      0.274045685701      0.175418840372
 F        -3.212068915219      1.476640469279      2.146417207445
 C        -6.013056928962      0.270171657604     -0.546385625428
 F        -7.657117638257      1.388973577991      0.710014568338
 C        -4.682454473212     -0.089018120878     -0.711913183166
 B        -2.069918291526     -0.001100007659      0.009290580022
 F        -6.931908824492     -0.113377524881     -1.431234521220
 F        -4.415077871443     -0.818980287313     -1.803170715989
 C        -1.494210562222      1.509274038987     -0.318721205046
 C        -1.726961786419     -1.133709396539     -1.140304564230
 C        -1.391329258173     -0.674162948160      1.356828821311
 C        -0.810212241971      2.351040660936      0.544693504964
 C        -1.883625786415      2.109735349478     -1.512319232252
 C        -0.881629662990     -1.002300406744     -2.228817621788
 C        -2.291714912273     -2.398854442365     -1.007141800593
 C        -2.051290334746     -1.304157843454      2.406672536399
 C        -0.023112731247     -0.790828086330      1.439422851690
 C        -0.527069834053      3.679016829636      0.255129276030
 F        -0.366170247323      1.920988755208      1.739913778593
 C        -1.593256651981      3.415486308024     -1.857241043890
 F        -2.594220871712      1.401091202286     -2.398400151648
 C        -0.662077265262     -2.012617460105     -3.156616338232
 F        -0.206954664031      0.137125098169     -2.452452408466
 C        -2.084295498005     -3.441678898114     -1.890530390469
 F        -3.118482280085     -2.641619313570      0.017663730588
 C        -1.395819811747     -1.964411240439      3.439200828335
 F        -3.380556883447     -1.315486212610      2.478379157070
 C         0.682075668747     -1.425761589620      2.432691881302
 F         0.764066348501     -0.221370390269      0.444172690711
 C        -0.907558989500      4.213950471846     -0.957891180243
 F         0.106607198884      4.447046481005      1.144489822096
 F        -1.979541742397      3.918043864818     -3.026699780600
 C        -1.261852564694     -3.243908789980     -2.987147375908
 F         0.139350455755     -1.805041109148     -4.203655828467
 F        -2.673075806214     -4.620522549452     -1.709469974162
 C        -0.014942406942     -2.031861389808      3.458358818977
 F        -2.088691744714     -2.544455120492      4.410638742048
 F         2.018651993070     -1.457672958453      2.388892125139
 F        -0.628140580631      5.478305302504     -1.254230386985
 F        -1.051783078687     -4.223198575978     -3.858092431906
 F         0.627983436368     -2.667020303886      4.428898208521
 H         2.353889592230      3.954564070106      1.455770484217
 H         6.406825992873     -1.206588436567      1.302758149937
 H         7.292269649739      0.173757567817      0.695994300370
 H         3.508557531045      5.351742261532     -0.211556817725
 H         5.496307162141      4.524152464190     -1.415327941389
 C         3.217351493589      3.581843650549      0.921261123674
 H         2.488908265949      1.340355193111      2.814395190731
 H         6.398922242285      2.274025341850     -0.988187164920
 C         6.350189781262     -0.371760016796      0.603515301439
 H         4.262976272148     -0.672298789783      2.631271655057
 H         4.291741156288     -0.106452881502     -2.943766630055
 H         1.855032507718     -1.157222258860     -2.783408927284
 H         0.643292011987     -3.080545991734     -0.883872724202
 H         1.192454706113     -4.542987319111      1.025163107330
 H         3.459440050755     -4.568115859816      2.002096208538
 H         5.230635634975     -3.101086407191      1.146818768115
 H         6.471967898332     -0.113930755203     -1.545443347709
 H         6.857037200990     -1.737328092600     -1.008991936961
 C         3.865018062939      4.350952985451     -0.003740099666
 C         5.011986578552      3.872973176854     -0.699132538915
 C         5.201272341557      0.507394178762      1.018017561895
 C         4.266249761949      0.232121650970      2.039640980029
 C         3.308282721028      1.269874915611      2.113853477933
 C         3.715166617182      2.284710590514      1.192291986114
 C         5.512245257221      2.622226335676     -0.472674848040
 C         4.874667563442      1.801861115854      0.494724143068
 C         4.762004822031     -1.283180735456     -1.123632378032
 C         3.965654923784     -0.821799743348     -2.201956509645
 C         2.668650429552     -1.360530419386     -2.107588364904
 C         2.654474421450     -2.254307970203     -0.997115598755
 C         1.635487574969     -3.080717635973     -0.446212155881
 C         1.947419116845     -3.885903019656      0.611247721588
 C         3.253460970879     -3.894470081928      1.180606041520
 C         4.238822035289     -3.073729127142      0.713820151330
 C         3.957042806725     -2.220266345150     -0.389377664973
 C         6.186242174529     -0.892136601842     -0.835225593975
86
[EBIZrMe][B(C6F5)4] isomer 2 forward
 Zr       -3.064178321453     -0.004261879056     -0.053020859518
 C        -2.257903760302      1.429964374709      1.456107337334
 H        -1.802398776414      0.892786518605      2.289678769695
 H        -1.481154159907      2.013256671165      0.956507053319
 H        -3.001355293389      2.124796759692      1.849258182137
 F         5.411982417906      2.311228647760     -2.915496161117
 C         5.270690653932      1.582135533059     -1.810713183969
 C         4.028747904206      1.139282179975     -1.402094524112
 C         6.381168538475      1.256761521997     -1.050136497501
 C         3.809200720286      0.363961149987     -0.270476314958
 F         2.980608490870      1.481105989339     -2.172514218349
 C         6.217283336796      0.500786279148      0.093824564532
 F         7.588863251190      1.670352247682     -1.416807275618
 C         4.948254733795      0.076369551940      0.464651993905
 B         2.259308156294      0.011331593529      0.137953633805
 F         7.277073042111      0.189988702735      0.835434018790
 F         4.883416876722     -0.636489727007      1.594829480295
 C         1.656538177656      1.495742428042      0.521253951797
 C         2.123280847072     -1.100039272283      1.345073737628
 C         1.437107156887     -0.735172404553     -1.090364242554
 C         0.788092925975      2.273945578259     -0.221120999685
 C         2.191744432981      2.143657287397      1.631951135934
 C         1.369312651339     -0.989791380127      2.502261516871
 C         2.747999052639     -2.331905845526      1.178765662752
 C         1.980494874018     -1.367926016322     -2.205974192815
 C         0.076841849320     -0.919652119971     -0.991450859358
 C         0.449082858183      3.578552078345      0.106462464931
 F         0.172045456333      1.788446266085     -1.321085973966
 C         1.881985116982      3.438547870481      2.000825732645
 F         3.062697899038      1.491504516087      2.408112354396
 C         1.286986063491     -1.998906120596      3.452745247730
 F         0.660808983624      0.116570603796      2.772065424158
 C         2.686561589680     -3.365757281057      2.093086528549
 F         3.470695375310     -2.552191958871      0.073379630164
 C         1.229254539103     -2.084603026859     -3.135114999257
 F         3.283818364342     -1.324357879163     -2.454022023282
 C        -0.705348505430     -1.606584799398     -1.881978608390
 F        -0.644868905506     -0.370255730035      0.049853878756
 C         0.996690514830      4.169629402543      1.225079571684
 F        -0.433092007351      4.251659802359     -0.640080151661
 F         2.420398062506      3.990488454073      3.082839034652
 C         1.946758918021     -3.194296137261      3.250656248746
 F         0.560256333359     -1.830509725522      4.561235180843
 F         3.319288179625     -4.514536961071      1.875820401249
 C        -0.139726574990     -2.210133907668     -2.982784477804
 F         1.818159531958     -2.651578981138     -4.178441125954
 F        -2.046749694917     -1.631254039251     -1.658396860636
 F         0.672124004388      5.412540246199      1.559684633688
 F         1.863385418793     -4.168765799337      4.149091613804
 F        -0.879600937956     -2.867343256197     -3.865186262154
 H        -1.144461288976      1.563031803619     -3.373584090922
 H        -6.603389084227     -0.561644523589     -1.465502569759
 H        -7.198203143204      1.033178861185     -1.059748248050
 H        -1.521124295033     -0.237219266801     -5.014734338615
 H        -3.560643786723     -1.619821567746     -4.952309302096
 C        -2.036640518840      0.951492230905     -3.337114263691
 H        -2.422920686392      2.956703408366     -1.104109589137
 H        -5.310311868606     -1.236607623947     -3.270900019783
 C        -6.395024041658      0.321476993621     -0.858186113728
 H        -4.774976194887      2.606825886218      0.113827770927
 H        -4.989251009729     -2.291435985076     -0.759570310135
 H        -2.762360693327     -3.160326285709      0.420666378219
 H        -1.427183549414     -2.412490312065      2.951352108881
 H        -1.667777951947     -0.957747734099      4.915268154641
 H        -3.578833145536      0.589431697248      5.135159950154
 H        -5.281976020881      0.770805283270      3.371371247828
 H        -6.382913340326      0.837979116499      1.237184330623
 H        -7.285301901505     -0.624182301364      0.888041783488
 C        -2.254247340183     -0.045719575561     -4.240954719160
 C        -3.436813108586     -0.844896639328     -4.207075434019
 C        -5.064203565597      0.889805332225     -1.269684141613
 C        -4.396934537763      2.004849635752     -0.700143004567
 C        -3.146301463423      2.188271298512     -1.327373998446
 C        -3.031941051527      1.203718307997     -2.348760582147
 C        -4.404051500952     -0.643120952844     -3.269327634916
 C        -4.226353592455      0.399168409755     -2.315629622316
 C        -5.146221239642     -0.863277545213      0.945856743250
 C        -4.593058452414     -1.922748479701      0.176462409411
 C        -3.405740051144     -2.374771091907      0.787370481646
 C        -3.235535142797     -1.653610340154      2.004416512651
 C        -2.256084165799     -1.719784417233      3.029664311008
 C        -2.400765980159     -0.915395928503      4.121712336848
 C        -3.500433318226     -0.017200458993      4.242252416851
 C        -4.447093743551      0.088944284081      3.266682336467
 C        -4.326832838947     -0.727877247055      2.113838095280
 C        -6.382192728048     -0.067552759086      0.625718642792
86
[EBIZrMe][B(C6F5)4] isomer 2 forward in benzene
 Zr                 3.22430200   -0.05987700    0.17644900
 C                  2.27485100    1.00647600    1.89689100
 H                  1.82229600    1.94304700    1.56684700
 H                  1.48547600    0.35426300    2.27748700
 H                  2.96366300    1.21618700    2.71642200
 F                 -5.30351000   -3.57426900    1.16789300
 C                 -5.15861400   -2.31734400    0.74944700
 C                 -3.90784400   -1.78737800    0.50456200
 C                 -6.27420700   -1.52150600    0.55526500
 C                 -3.68217900   -0.49260300    0.05397400
 F                 -2.85734200   -2.60047100    0.71111300
 C                 -6.10585100   -0.22148100    0.12344400
 F                 -7.49144100   -2.00380900    0.78550800
 C                 -4.82826400    0.26844000   -0.11138500
 B                 -2.12708300    0.02162300   -0.08155300
 F                 -7.17205200    0.55607400   -0.05832400
 F                 -4.76479400    1.54494900   -0.51058300
 C                 -1.63105800    0.02793500    1.48922800
 C                 -1.97250600    1.47624700   -0.83724300
 C                 -1.21976900   -0.95873600   -1.05785100
 C                 -0.78048400   -0.86862400    2.10986100
 C                 -2.24407200    0.92520800    2.35947600
 C                 -1.26820900    2.58160200   -0.38723900
 C                 -2.51732300    1.61887300   -2.10898500
 C                 -1.68563500   -1.88578600   -1.98570100
 C                  0.14573800   -0.78872800   -1.12337600
 C                 -0.52836700   -0.87314200    3.47421900
 F                 -0.10232900   -1.79728700    1.40538400
 C                 -2.02252200    0.96143300    3.72202400
 F                 -3.10783000    1.82245300    1.86920400
 C                 -1.15892100    3.75954600   -1.11494300
 F                 -0.64094300    2.57509700    0.79722000
 C                 -2.42613400    2.76724700   -2.87045400
 F                 -3.19139600    0.59435900   -2.64979600
 C                 -0.86415000   -2.58543200   -2.86575000
 F                 -2.98275700   -2.16311600   -2.08955600
 C                  0.99519600   -1.45874200   -1.96420800
 F                  0.79581600    0.08918400   -0.28382500
 C                 -1.15118700    0.04684800    4.29002100
 F                  0.33893500   -1.74647600    3.99497000
 F                 -2.63445900    1.85658500    4.49307800
 C                 -1.73870900    3.85603600   -2.36334300
 F                 -0.48565100    4.80227600   -0.62255400
 F                 -2.98443600    2.83910700   -4.07670900
 C                  0.50289900   -2.37860600   -2.86325500
 F                 -1.38552800   -3.46197400   -3.71435400
 F                  2.32512100   -1.20855300   -1.85027600
 F                 -0.91221400    0.06322100    5.59672300
 F                 -1.63097100    4.97553700   -3.07132000
 F                  1.30642200   -3.04723200   -3.67703700
 H                  1.33801100   -3.70924600    0.74736700
 H                  6.82748200   -1.20756700   -0.52752200
 H                  7.33112800   -1.22035100    1.14865000
 H                  1.84995000   -4.82373300   -1.38882200
 H                  3.94736500   -4.36734100   -2.60196300
 C                  2.25411400   -3.49470500    0.21224000
 H                  2.47671200   -1.83949900    2.73811200
 H                  5.62222300   -2.80513700   -1.71076600
 C                  6.55786700   -0.85560300    0.47002800
 H                  4.80296400   -0.53003700    2.83445400
 H                  5.29015100   -0.11006800   -2.10202900
 H                  3.06901300    1.20477200   -2.76930700
 H                  1.60989900    3.43029700   -1.47788200
 H                  1.70632500    4.95721500    0.44829400
 H                  3.51811100    4.80171800    2.11383100
 H                  5.26924600    3.08290400    1.93775100
 H                  6.45132500    1.03192600    1.51184600
 H                  7.43375900    1.09320800    0.06088600
 C                  2.54705100   -4.10853500   -0.96968100
 C                  3.76351100   -3.84750200   -1.67076000
 C                  5.21508700   -1.42411100    0.84054200
 C                  4.47815600   -1.16951300    2.02580400
 C                  3.24009400   -1.84541600    1.97622100
 C                  3.20393300   -2.58424000    0.76022900
 C                  4.69010700   -2.97453800   -1.18536600
 C                  4.43352700   -2.32430200    0.05543900
 C                  5.30933100    1.16761400   -0.27511200
 C                  4.83909300    0.68716800   -1.52744000
 C                  3.65438100    1.36716600   -1.87652000
 C                  3.40300700    2.35165600   -0.87719800
 C                  2.39437500    3.34077300   -0.73631600
 C                  2.45913200    4.19030300    0.32927600
 C                  3.50348800    4.09482200    1.29446400
 C                  4.47612000    3.14331800    1.20268300
 C                  4.44032400    2.24090100    0.10897800
 C                  6.51469900    0.67754100    0.48036400
86
[EBIZrMe][B(C6F5)4] isomer 3 forward
 Zr        3.760819717969      0.407962687161     -0.314153665006
 C         4.056191563233      0.588147597570     -2.524641460453
 H         3.603925265156     -0.270029566685     -3.021778796452
 H         3.555128237960      1.503083481591     -2.859442206562
 H         5.100819501088      0.654714283835     -2.829335747214
 F        -5.417611651061      1.860725873816      1.060841991305
 C        -4.777506286680      0.960131893314      0.320218622847
 C        -3.413170137138      0.782648434632      0.437908932003
 C        -5.479106708816      0.191109242174     -0.592020205510
 C        -2.676109789222     -0.146794616754     -0.288266419324
 F        -2.781440751762      1.574882424859      1.319403430878
 C        -4.794177968114     -0.728853106786     -1.360026009215
 F        -6.790581473078      0.342606770085     -0.730601994743
 C        -3.422137547391     -0.873753776059     -1.204978190294
 B        -1.036211895948     -0.148520384403     -0.115537605999
 F        -5.452361353156     -1.465448321721     -2.250769587712
 F        -2.849822232900     -1.773663844855     -2.016165790389
 C        -0.650167920659      1.288815117503     -0.845748249630
 C        -0.317767427171     -1.449163509894     -0.818951216854
 C        -0.539832293237     -0.206016983509      1.454346542104
 C        -0.362514817081      2.491335736283     -0.215479576715
 C        -0.813410552843      1.398077835135     -2.224547591285
 C         0.776683025419     -1.416055415867     -1.658376768562
 C        -0.828053825519     -2.724431043315     -0.603984274370
 C        -1.303332200919     -0.569985352836      2.556340448777
 C         0.751445948889      0.149873486349      1.775522424973
 C        -0.254505631672      3.701027948034     -0.886225232582
 F        -0.163769159918      2.563178945580      1.111168271193
 C        -0.681955734167      2.575085998134     -2.937958969626
 F        -1.126000231596      0.308549004490     -2.937110534803
 C         1.226112414863     -2.501711836613     -2.391790032961
 F         1.488908548291     -0.263755082744     -1.820588236916
 C        -0.390567604228     -3.853094282598     -1.274864598363
 F        -1.830555741711     -2.889299286192      0.260897558478
 C        -0.837507375703     -0.490691393069      3.863245804858
 F        -2.557577803362     -0.990356150960      2.413992982296
 C         1.245301973660      0.329276436273      3.046747351709
 F         1.627655094166      0.441675739840      0.736655473415
 C        -0.397087658216      3.745786162456     -2.257558539012
 F         0.036241858772      4.818091435394     -0.216443782657
 F        -0.827132930402      2.595354688063     -4.258356460441
 C         0.636756046950     -3.736557271670     -2.198016540982
 F         2.225295977593     -2.374596188864     -3.268392851013
 F        -0.949371242978     -5.036940616803     -1.058614642832
 C         0.438867590294     -0.022382071095      4.113533488045
 F        -1.614820941300     -0.841284059572      4.878819570319
 F         2.466251745463      0.822110217666      3.264264887663
 F        -0.241318566295      4.890883770475     -2.912796830744
 F         1.062823558489     -4.795935512221     -2.872247425739
 F         0.896265860851      0.079288014789      5.355357507094
 H         7.344205737831      0.984195917909     -0.460248893772
 H         7.682536625832      1.752130994644      1.080780944699
 H         3.242994952961      4.902356816593     -3.118713143784
 H         5.539857171719      4.152885586409     -3.634637245194
 H         4.678548394205      1.428403837079      2.434067460486
 H         2.588302637135      2.793398065358      1.503902258837
 H         2.158888455535      4.289920643662     -1.000585080841
 C         6.952795371794      1.136281022721      0.549025028407
 H         6.793052924336      2.725357440283     -2.075539185669
 H         7.697673041045     -0.810641920867      1.163531749578
 H         6.593335090613     -0.071875318212      2.302675351574
 H         6.169476168821     -1.172241727048     -1.504555529423
 H         3.859996055502     -2.443922901110     -1.794510697474
 H         1.780237491743     -3.265260812881      0.173181217408
 H         1.281619787035     -3.273930136368      2.574154230717
 H         2.793411448259     -2.178698430611      4.197987364954
 H         4.816040376559     -1.008450041874      3.458176313825
 C         3.753561283629      4.256417776258     -2.415996364676
 C         5.079296081834      3.824613881059     -2.711734690782
 C         5.623574111893      1.831417860844      0.452014824030
 C         4.620914152721      1.894071709489      1.461399925956
 C         3.510253874964      2.605156102315      0.973632750501
 C         3.832582811795      3.075217768318     -0.333166141067
 C         3.135234797476      3.902966955308     -1.253016416432
 C         5.779186135502      3.032642887337     -1.850194040998
 C         5.157695045050      2.624486515660     -0.643728833777
 C         6.780981447047     -0.222302262728      1.237882248471
 C         5.621594012217     -0.971170592603      0.641245417885
 C         5.465410770866     -1.370075058406     -0.709753592134
 C         4.229853865565     -2.028657803648     -0.872194459030
 C         3.615963356487     -2.118717619511      0.410565428446
 C         2.432480678808     -2.760571178800      0.871425165053
 C         2.167991861311     -2.769948558924      2.208369249015
 C         3.038051124036     -2.136860022204      3.143612561053
 C         4.160600298060     -1.480155781953      2.736342066458
 C         4.480947084948     -1.463345213918      1.350815104707
86
[EBIZrMe][B(C6F5)4] isomer 3 forward in benzene
 Zr       -3.135353176215     -0.080260399255     -0.311027448320
 C        -2.510611217597      1.540839650081      1.101112530035
 H        -1.612636277155      1.212306876348      1.626826034190
 H        -2.282408778817      2.453452874954      0.545882799039
 H        -3.274797986395      1.776971908085      1.843756065467
 F         5.898267976607      2.186133485538     -2.134680702852
 C         5.518459103725      1.475958895026     -1.073274724294
 C         4.198431030552      1.114075478139     -0.893001026152
 C         6.454821573001      1.090914214719     -0.129554855933
 C         3.734647110443      0.364872674620      0.180938048691
 F         3.328550071512      1.514795889148     -1.835226730775
 C         6.044625363203      0.357837234939      0.965631007902
 F         7.732616133842      1.427328504728     -0.275425408388
 C         4.706711440600      0.015543114888      1.104475448020
 B         2.119930093732      0.100703776991      0.302671453197
 F         6.936176923583     -0.010503221349      1.884299033011
 F         4.400332368383     -0.683495494437      2.205359610437
 C         1.514164952267      1.609072197009      0.575858051852
 C         1.722087499341     -1.006818303188      1.464321280320
 C         1.491015710789     -0.607318168779     -1.052832175323
 C         0.812770255979      2.412524339006     -0.309617574933
 C         1.853259803339      2.236447066133      1.770423337537
 C         0.814891711395     -0.860083219319      2.501480574829
 C         2.281288479746     -2.278939765218      1.377561504694
 C         2.166443380928     -1.285210664701     -2.063763014431
 C         0.126140527723     -0.701966146102     -1.176817019166
 C         0.448685549908      3.722361076747     -0.031863162124
 F         0.434038842099      1.962631396667     -1.520307421964
 C         1.500132453702      3.531337991911      2.096079219229
 F         2.563517733405      1.560712185403      2.683437248439
 C         0.511197031643     -1.867989647307      3.408420337269
 F         0.148678783180      0.289047610312      2.693319073599
 C         2.007296701531     -3.313933180445      2.252213276799
 F         3.160762100215     -2.541255086344      0.402022622424
 C         1.528333059219     -1.970836694763     -3.093295579473
 F         3.495968374620     -1.316004667331     -2.099955466623
 C        -0.550624297270     -1.359124325213     -2.169165225599
 F        -0.701622847030     -0.102971352700     -0.254773814529
 C         0.787111682144      4.286089452063      1.180514806940
 F        -0.217333180204      4.445425396011     -0.934408316801
 F         1.842425483825      4.062484471645      3.267571188749
 C         1.110954726383     -3.104847480711      3.287279426004
 F        -0.375232335746     -1.652674504080      4.381129652695
 F         2.592265808597     -4.500689532337      2.113768045818
 C         0.145561475956     -2.020255596034     -3.155604661032
 F         2.239577932669     -2.595170764484     -4.023245312568
 F        -1.907164938484     -1.356589550599     -2.116104321248
 F         0.440064623465      5.537719899728      1.462764216710
 F         0.824889883365     -4.081898784223      4.139058835292
 F        -0.481298888758     -2.685400119711     -4.114558169105
 H        -6.647185626481      0.484650494330      0.635198668233
 H        -7.477659572736     -0.006980008796     -0.827846687631
 H        -2.831742130321      5.126048788551     -1.077089074882
 H        -4.682222666014      4.870670739877      0.534435771944
 H        -4.947035077369     -1.055959065823     -2.599923110030
 H        -3.030181197931      0.594709204389     -3.455776589722
 H        -2.219790658741      3.307703436419     -2.616043083915
 C        -6.530050911422     -0.084283203257     -0.289947771525
 H        -5.967507013516      2.780576129019      0.681927421012
 H        -6.948198455487     -1.939368174636      0.759515253270
 H        -6.304858127999     -2.157947724489     -0.853867655987
 H        -4.805279880971     -0.281361264192      2.323447757717
 H        -2.248252167845     -0.963133104423      2.624163748352
 H        -0.509250160046     -2.850090547901      1.126445354346
 H        -0.546277197955     -4.493332411564     -0.703180012920
 H        -2.596472544996     -4.899049915686     -2.019170848899
 H        -4.670789673552     -3.665700220827     -1.556798707357
 C        -3.375407837400      4.190884035794     -1.052234267165
 C        -4.440834416931      4.039562374589     -0.115576613050
 C        -5.407208931123      0.518057418928     -1.090635562432
 C        -4.732389840420     -0.078922202932     -2.188513052899
 C        -3.704682779959      0.781602230523     -2.633907716670
 C        -3.767490062209      1.974134990733     -1.860651297047
 C        -3.029698956748      3.186940962149     -1.907801401901
 C        -5.155611968895      2.882104682614     -0.027679054209
 C        -4.830450355039      1.814897517529     -0.906175047515
 C        -6.218924003395     -1.548221315856      0.047622583130
 C        -4.823114288757     -1.679870425324      0.592889526873
 C        -4.273627467608     -0.993753520187      1.708098722785
 C        -2.916550497763     -1.343492535443      1.866796189617
 C        -2.603420019090     -2.307306182739      0.865984472329
 C        -1.410576427288     -3.018922654419      0.550733755009
 C        -1.438643239067     -3.926304393808     -0.467370378003
 C        -2.622333044750     -4.158022911226     -1.230770582995
 C        -3.773856140426     -3.472089009092     -0.981189856156
 C        -3.791346492695     -2.524845205031      0.081567550734
86
[EBIZrMe][B(C6F5)4] isomer 4 forward
 Zr        3.694630860214      0.342413868013      0.803972912670
 C         4.941311656428      0.355580604013      2.670105458140
 H         4.384728590340      0.918601767310      3.426138424208
 H         5.095123743134     -0.660881490066      3.038602709607
 H         5.912286827856      0.838681143417      2.540090570670
 F        -5.770969780216      0.478825696912      2.289490810498
 C        -5.211334702071      0.072695780363      1.152791204755
 C        -3.839363563863      0.051051637341      1.001205832531
 C        -6.008636347976     -0.338174246643      0.097776554944
 C        -3.186406591092     -0.372952409925     -0.150025550883
 F        -3.108477259324      0.457206209236      2.053570597176
 C        -5.411774450615     -0.755127391505     -1.075430535313
 F        -7.331265736006     -0.326776301284      0.213204150771
 C        -4.027495772921     -0.760255288395     -1.180998263177
 B        -1.549539148750     -0.237940773117     -0.202195741108
 F        -6.168256839321     -1.141370385937     -2.099196430119
 F        -3.541002156261     -1.161053701386     -2.362681645626
 C        -1.320424240736      1.398125862304     -0.128759317197
 C        -0.891804428191     -0.927088911121     -1.549190457909
 C        -0.824533281143     -1.034520400320      1.056810532236
 C        -0.815681843071      2.148998300777      0.920842207875
 C        -1.816738693678      2.162503399276     -1.182785954861
 C        -0.119129523991     -0.323054216890     -2.527764914437
 C        -1.107297666355     -2.286085786437     -1.757511889594
 C        -1.398743251040     -1.961527639160      1.925314116162
 C         0.506127315676     -0.828194996466      1.325475883320
 C        -0.754209511987      3.536357584733      0.917069857374
 F        -0.336170837785      1.569292032727      2.038416751536
 C        -1.778499667346      3.542805951076     -1.231365272355
 F        -2.363867579188      1.544724546292     -2.235439704842
 C         0.349425057301     -0.981555502846     -3.657848325083
 F         0.258693661885      0.966120461719     -2.431920714090
 C        -0.645114751837     -2.991017690605     -2.853611628509
 F        -1.827918794540     -2.977402672073     -0.866141454195
 C        -0.719723473164     -2.554133611616      2.986721552875
 F        -2.666954715834     -2.331969949018      1.792425165708
 C         1.204721765879     -1.339840753182      2.386249011032
 F         1.268394034578      0.000643009211      0.529719077296
 C        -1.234084069680      4.242126727737     -0.166536809343
 F        -0.233475658601      4.187864475708      1.958533780897
 F        -2.254766750695      4.204038806155     -2.280612194478
 C         0.086128769844     -2.326832574366     -3.825316568069
 F         1.078990659594     -0.330759743821     -4.564253312915
 F        -0.894895486057     -4.289319093907     -2.986345015825
 C         0.605037505788     -2.237576035295      3.238758835025
 F        -1.336381510864     -3.424826696324      3.773547165888
 F         2.496779291299     -0.939513168998      2.548251489785
 F        -1.181117386676      5.567537663844     -0.186523993851
 F         0.540677817725     -2.975909499743     -4.888660518272
 F         1.269810102143     -2.784356674842      4.244579995466
 H         4.163587566682      3.709560995631      3.282343019386
 H         5.144495850869      1.777630228191     -2.526301464895
 H         3.556938587448      2.301615086388     -3.046240312850
 H         6.604533412353      4.019311642465      3.152953393260
 H         7.857899516683      3.408718259200      1.115404833881
 C         4.714001983524      3.433195015436      2.391872473058
 H         1.839699992397      2.797175364148      1.732860870677
 H         6.714755388152      2.528748307043     -0.866129949385
 C         4.077074608995      1.674130300200     -2.320564149222
 H         1.587505663999      1.997259674953     -0.813423834912
 H         6.193641665166      0.270255793687     -1.035828103687
 H         6.407550155822     -1.391536966144      1.024936901583
 H         4.631649907758     -3.511234233943      2.053313985758
 H         2.475776005911     -4.630428011072      1.631623602799
 H         1.010778072789     -3.911914230362     -0.229640078782
 H         1.652869728185     -2.069997799887     -1.710652996471
 H         2.556461657276      0.157015902694     -2.484026534530
 H         3.961077901629     -0.170897444369     -3.477399287007
 C         6.063949639278      3.600505296826      2.314110213739
 C         6.787722936729      3.247998729330      1.137379237468
 C         3.792520914669      2.153452828140     -0.919444607703
 C         2.519428500809      2.247086713375     -0.322160019447
 C         2.647883185829      2.625351151860      1.037105427668
 C         4.026218551055      2.898576004924      1.273072165289
 C         6.157911990804      2.743503345086      0.038135618395
 C         4.745415051020      2.568720283096      0.074444227388
 C         4.190844859277     -0.635575134342     -1.380189068664
 C         5.450264283778     -0.456156671598     -0.746765043487
 C         5.567260343679     -1.324232877429      0.353660637727
 C         4.397668731553     -2.136877157653      0.383321797056
 C         3.989858651538     -3.194984341107      1.240503038505
 C         2.795786692606     -3.810590801948      1.000885946005
 C         1.953252654258     -3.399070220423     -0.073922508007
 C         2.303682431507     -2.374301268280     -0.904145016967
 C         3.550735461763     -1.721691841305     -0.701980556786
 C         3.646963225394      0.207116774314     -2.501384793229
86
[EBIZrMe][B(C6F5)4] isomer 4 forward in benzene
 Zr                -3.34534000   -0.12255700   -0.40627500
 C                 -4.79307800   -0.05414400   -2.11814000
 H                 -4.42180700    0.69770400   -2.82208500
 H                 -4.83383300   -1.02004300   -2.62616700
 H                 -5.80274900    0.23479200   -1.81806800
 F                  5.75890600    1.84388000   -2.77268500
 C                  5.41277600    1.18195600   -1.66986700
 C                  4.08961200    0.90574200   -1.39019700
 C                  6.38837100    0.75966100   -0.78352400
 C                  3.65579200    0.20943100   -0.26830300
 F                  3.18258800    1.33753400   -2.28309800
 C                  6.01164900    0.07716400    0.35517900
 F                  7.67031700    1.01310600   -1.02507900
 C                  4.66838300   -0.17870100    0.59421900
 B                  2.03457300    0.05730500   -0.03213200
 F                  6.94029600   -0.32394600    1.22154600
 F                  4.40180900   -0.82835500    1.73542000
 C                  1.56003300    1.62527100    0.19339300
 C                  1.66288200   -0.92354900    1.24103100
 C                  1.28653500   -0.65347300   -1.32663200
 C                  0.82117500    2.42920000   -0.66009700
 C                  2.06552100    2.29607400    1.30454600
 C                  0.93453300   -0.60902800    2.37717900
 C                  2.10392300   -2.24238900    1.19886100
 C                  1.88072400   -1.33507000   -2.38639700
 C                 -0.08431900   -0.63729900   -1.42305000
 C                  0.55445900    3.77027900   -0.41739800
 F                  0.30223900    1.95178200   -1.80687900
 C                  1.82892600    3.62726800    1.58676800
 F                  2.82816800    1.62893400    2.17982400
 C                  0.71326100   -1.49706200    3.42242100
 F                  0.36177600    0.59857800    2.53468900
 C                  1.88999200   -3.16943100    2.20171600
 F                  2.80963100   -2.66251800    0.14066500
 C                  1.17289400   -1.87660200   -3.45524100
 F                  3.19972800   -1.49995500   -2.44390400
 C                 -0.82362700   -1.10467600   -2.47703900
 F                 -0.85451500   -0.07286300   -0.43247900
 C                  1.05685900    4.37639000    0.71485600
 F                 -0.18102900    4.47544600   -1.27855200
 F                  2.33237200    4.19541800    2.67891000
 C                  1.19266200   -2.78899200    3.33645800
 F                  0.01523700   -1.11918500    4.49319400
 F                  2.34820300   -4.41303900    2.09242000
 C                 -0.20502300   -1.75676100   -3.51867000
 F                  1.81346700   -2.50903800   -4.43011400
 F                 -2.16978400   -0.91482200   -2.44223600
 F                  0.81242400    5.65782000    0.96069700
 F                  0.97518000   -3.65632100    4.31665000
 F                 -0.89805400   -2.26039300   -4.52737800
 H                 -4.62032600    3.43383700   -2.25251200
 H                 -4.57501600    0.54529400    3.23483100
 H                 -3.03902400    1.25550900    3.67974600
 H                 -7.04524900    3.30353600   -1.83429100
 H                 -7.93057600    2.19952400    0.18809300
 C                 -5.00778800    2.94473200   -1.36765800
 H                 -2.01124600    2.71474200   -1.10495100
 H                 -6.43204200    1.24901200    1.87997200
 C                 -3.53776800    0.65910000    2.91411400
 H                 -1.33057300    1.61396400    1.24453400
 H                 -5.55563800   -0.89097900    1.64199300
 H                 -5.76866600   -2.24544900   -0.63384300
 H                 -3.83481000   -3.85447500   -2.16910300
 H                 -1.49643100   -4.63934000   -2.15703300
 H                  0.06490100   -3.95852500   -0.36435200
 H                 -0.65670600   -2.48422800    1.45662100
 H                 -1.79150100   -0.58446800    2.68112600
 H                 -3.00041600   -1.28599900    3.73868100
 C                 -6.34767800    2.86694900   -1.13131800
 C                 -6.85916200    2.22987200    0.03756700
 C                 -3.50301000    1.37713500    1.58853700
 C                 -2.34228000    1.76931100    0.89235300
 C                 -2.69200400    2.31178600   -0.36933000
 C                 -4.11475900    2.37952900   -0.42206600
 C                 -6.02993600    1.68647300    0.97409100
 C                 -4.62249900    1.76354600    0.77197900
 C                 -3.40837700   -1.47480500    1.62653600
 C                 -4.75046100   -1.42444300    1.16103200
 C                 -4.87024700   -2.12999800   -0.04980000
 C                 -3.60220200   -2.71515600   -0.33053300
 C                 -3.14985600   -3.55279100   -1.38645500
 C                 -1.85496000   -3.98371200   -1.37358200
 C                 -0.95579000   -3.59350800   -0.33710200
 C                 -1.35024600   -2.77421400    0.68083900
 C                 -2.69857600   -2.32275000    0.71755800
 C                 -2.86701500   -0.72285200    2.81182600
86
[EBIZrMe][B(C6F5)4] isomer 5 backward
 Zr       -3.115272595225     -0.116030765535     -0.190333745355
 C        -2.476180175149      1.386002868991      1.340486778139
 H        -1.667050826024      0.937446453113      1.922489206408
 H        -2.101226391702      2.292511103084      0.866074079085
 H        -3.273680113585      1.663289615149      2.032260606690
 F         5.424884791592      2.440957375739     -2.513056423034
 C         5.224274262073      1.702861395013     -1.423625951069
 C         3.970027834723      1.217207684652     -1.111927841937
 C         6.283551987148      1.412283191125     -0.580550100136
 C         3.691944193307      0.430996707727     -0.001226998545
 F         2.972426993032      1.527840776404     -1.958054033593
 C         6.058640663559      0.647368947133      0.547148368668
 F         7.500916645213      1.868217495444     -0.852891389932
 C         4.780382397628      0.178766260688      0.818793142250
 B         2.132310550001      0.018153746014      0.285605820938
 F         7.068696201751      0.370119526365      1.367324826787
 F         4.652195206245     -0.541387166023      1.938816728789
 C         1.433869101767      1.465738654396      0.641618775809
 C         1.944696850719     -1.125065088607      1.459515618912
 C         1.428419096017     -0.747432123542     -1.002495222642
 C         0.596379349914      2.220524383929     -0.159950022892
 C         1.833980523157      2.106261160720      1.811311444345
 C         1.073133338575     -1.083624854634      2.535113433617
 C         2.633346922839     -2.326920310366      1.327438284792
 C         2.065315441370     -1.381991773546     -2.065532294060
 C         0.072713459316     -0.977013529293     -0.989284970988
 C         0.166632966990      3.497621903584      0.168022535401
 F         0.117694815442      1.742096652813     -1.329195691248
 C         1.426287339027      3.373019725238      2.182805733335
 F         2.664604800562      1.474637329236      2.646722313148
 C         0.925103006959     -2.125823490734      3.440169994439
 F         0.295833102686     -0.012272866278      2.765848659923
 C         2.519778727127     -3.389946834243      2.203033913352
 F         3.469937315367     -2.488560820631      0.294985465095
 C         1.400135213523     -2.155950953927     -3.014617314176
 F         3.378386336300     -1.286382109352     -2.234994680847
 C        -0.628781298943     -1.729473062580     -1.893398363117
 F        -0.728177918870     -0.416695461270     -0.011506392739
 C         0.577602089247      4.080955567132      1.347652373292
 F        -0.673001141036      4.154407571539     -0.640604454958
 F         1.836032199577      3.918570895433      3.322926744352
 C         1.651313894940     -3.287804095187      3.276800117319
 F         0.069298724900     -2.018414756705      4.460478287799
 F         3.219221129266     -4.505690661440      2.022576804364
 C         0.031110224647     -2.343264702401     -2.935495516398
 F         2.073309131084     -2.727415560023     -4.002993484934
 F        -1.973305877988     -1.820818899324     -1.730765614587
 F         0.159712717313      5.296214731817      1.680692870259
 F         1.512820960921     -4.295020399235      4.130740597159
 F        -0.621832352804     -3.071887680351     -3.830469602165
 H        -6.736024168248      1.001425894623     -0.167681392765
 H        -7.154063720678      0.461559510845     -1.781299516715
 H        -1.622466022102     -0.754202148645     -5.146562972138
 H        -3.719094275168     -2.037200516361     -4.969332091727
 H        -4.680655054667      2.588452936582     -0.204108516695
 H        -2.329609388210      2.735981017264     -1.472573209205
 H        -1.151503861372      1.138459673509     -3.631204607448
 C        -6.422340763318      0.340944757410     -0.977940277459
 H        -5.423774456520     -1.471893001566     -3.298388704146
 H        -7.312766835792     -1.326466159119      0.089682519722
 H        -6.418957673656     -1.800907113392     -1.337553789085
 H        -4.147454632681     -2.959905533529     -0.847162700826
 H        -2.282613496106     -2.913342192509      1.087376160517
 H        -2.134911925601     -1.432172430611      3.643656831144
 H        -3.375286197124      0.165220738871      5.037164129136
 H        -5.525838887175      1.117328455881      4.291444453913
 H        -6.498928131040      0.515156454671      2.114745856731
 C        -2.335912022185     -0.480148857931     -4.379507571364
 C        -3.548297833053     -1.223725057413     -4.276217236288
 C        -5.060932611050      0.784658893142     -1.439208051671
 C        -4.340308199630      1.917552842911     -0.980363465382
 C        -3.091846082040      1.989130874059     -1.627548532627
 C        -3.038298477427      0.925107172029     -2.570586678546
 C        -2.066778068094      0.565573686251     -3.546408939743
 C        -4.493152346078     -0.920583783601     -3.340457543833
 C        -4.260687200733      0.173121043467     -2.458605803001
 C        -6.408606054724     -1.117371965873     -0.487959148529
 C        -5.187883830879     -1.411495352750      0.338772564401
 C        -4.174869920086     -2.349493099444      0.045273385857
 C        -3.171632268372     -2.301492251896      1.042626223247
 C        -3.612184827621     -1.386823990089      2.046024597107
 C        -3.073031605692     -1.013106820332      3.302537969732
 C        -3.766347350847     -0.123885056388      4.070443774711
 C        -5.004790521638      0.430691055843      3.636608701512
 C        -5.545155653266      0.107529758339      2.426090617611
 C        -4.852524331626     -0.817208771497      1.599379658732
86
[EBIZrMe][B(C6F5)4] isomer 5 backward in benzene
 Zr        3.105301582173     -0.053393433896      0.169460562438
 C         2.229808604884      1.347355080638      1.685067293066
 H         1.425595508484      1.905921704776      1.199993810476
 H         1.813097011008      0.796056814949      2.527968383751
 H         2.955124773892      2.067157392161      2.068935240633
 F        -5.422563576905     -3.123973740508      1.966119672880
 C        -5.254704480913     -1.984948978749      1.295205377769
 C        -3.996406632369     -1.554870276886      0.924407686349
 C        -6.353326094087     -1.212263256621      0.961495688906
 C        -3.748635885971     -0.387563536944      0.213359441348
 F        -2.962768279637     -2.338852186425      1.275737651796
 C        -6.161774434780     -0.033853539624      0.268913509370
 F        -7.576877890566     -1.599533994885      1.308315551608
 C        -4.878001380340      0.358001576769     -0.084814825756
 B        -2.187784756747      0.038754219936     -0.061303405099
 F        -7.211601663718      0.721655209363     -0.049659513004
 F        -4.789608434507      1.521954113781     -0.740507909418
 C        -1.636551815041      0.372766543424      1.453157468596
 C        -2.013660851790      1.285296615099     -1.126935195230
 C        -1.327819700230     -1.148602087465     -0.827928842170
 C        -0.794134265938     -0.398962497957      2.233712864433
 C        -2.178479192253      1.471777315948      2.113089580140
 C        -1.239701494355      2.422418237898     -0.962446512240
 C        -2.596318414784      1.167261903815     -2.384443966627
 C        -1.830824311943     -2.220056595102     -1.559274727626
 C         0.037163159022     -1.022058166758     -0.951179074675
 C        -0.487913737530     -0.103101869621      3.553796693995
 F        -0.193054194768     -1.502131723875      1.743165176785
 C        -1.896944212742      1.809188044127      3.422251701577
 F        -3.028624458910      2.271665755609      1.457869648849
 C        -1.088676142842      3.392999454236     -1.943601339205
 F        -0.571630244847      2.654538549884      0.178519048291
 C        -2.474565983668      2.106289202550     -3.390088440848
 F        -3.335660034494      0.084824401928     -2.662932989560
 C        -1.040533824001     -3.073949297821     -2.324697800933
 F        -3.133162848953     -2.491419198342     -1.573364324138
 C         0.858652212437     -1.831487656050     -1.690571166143
 F         0.714422398669     -0.020018969724     -0.287369359860
 C        -1.036730886342      1.009149808669      4.155166689070
 F         0.360831117554     -0.876523871746      4.238670428967
 F        -2.439971466245      2.885318083791      3.985627033586
 C        -1.708309447138      3.237056803285     -3.166285540494
 F        -0.334724813705      4.471640877895     -1.717526021917
 F        -3.072970565865      1.934278184646     -4.566384924939
 C         0.327634245889     -2.884263377640     -2.403476292871
 F        -1.594413042540     -4.076818591162     -2.993565349075
 F         2.187778052096     -1.565245731931     -1.673993642119
 F        -0.739865842044      1.312098553138      5.414197898253
 F        -1.567013781451      4.154914890661     -4.116544483177
 F         1.096415303231     -3.687057930853     -3.124330231496
 H         6.623766659542      0.164112226156      1.573706637247
 H         7.193626727477     -1.385136184263      0.987073791935
 H         2.046783162340     -5.066059565501     -0.816139337393
 H         4.209875196963     -4.660368218800     -1.927059126823
 H         4.459926954599     -0.098618787209      2.988315591832
 H         2.205290895641     -1.537781061946      2.888107575379
 H         1.321942209419     -3.698384271755      1.106310889743
 C         6.418499869785     -0.626788605465      0.850437581712
 H         5.733011796506     -2.901588881371     -1.149978633462
 H         7.347143440883      0.593943276662     -0.684422299006
 H         6.608689799142     -0.867288971283     -1.300573574167
 H         4.399462154676     -0.482306025686     -2.614086430487
 H         2.396358216252      1.307302006157     -2.627344900470
 H         1.947249309587      3.770288477970     -1.046273702812
 H         2.952591262855      5.160075231607      0.713842807534
 H         5.066111588989      4.511825561896      1.807723551497
 H         6.240638361384      2.442215932814      1.184708243006
 C         2.674279910467     -4.261258157810     -0.453746352662
 C         3.925665664078     -4.027174141908     -1.096676040101
 C         5.064480055791     -1.203745703920      1.161800767353
 C         4.228176035116     -0.858100305241      2.254551443253
 C         3.029532058346     -1.595692399296      2.195483942463
 C         3.127230774232     -2.483205759807      1.087382046443
 C         2.264751566188     -3.508822341287      0.607922274359
 C         4.770563575518     -3.042635585667     -0.675140464930
 C         4.390363562644     -2.242654415753      0.440081343401
 C         6.478575036639     -0.060732048686     -0.578617905292
 C         5.223167504986      0.688457434183     -0.929183483250
 C         4.310057156649      0.373328020643     -1.958217953436
 C         3.232580922657      1.292179916403     -1.943594603771
 C         3.524806908227      2.274819055080     -0.950151330283
 C         2.869468558064      3.471179245003     -0.564412066955
 C         3.432382151696      4.237420746305      0.414189464463
 C         4.650906208205      3.860293164456      1.049622125120
 C         5.302275115822      2.708968226895      0.714513052767
 C         4.747158744257      1.887427082038     -0.303328148518
86
[EBIZrMe][B(C6F5)4] isomer 6 backward
 Zr       -3.012004988132      0.110685111794      0.173332371731
 C        -2.700252904699     -1.211923303655     -1.589387443940
 H        -1.691628061560     -0.900482249281     -1.907429007109
 H        -2.671779756849     -2.272186131721     -1.344111812870
 H        -3.365314094887     -1.060186652419     -2.438337464741
 F         5.132428110191     -3.585819252785      1.598434867250
 C         4.954653241934     -2.588101107134      0.735761380612
 C         3.761590574997     -1.894943817933      0.683341690558
 C         5.974209838938     -2.234344551854     -0.131615055244
 C         3.512853183553     -0.835912875317     -0.180190519198
 F         2.798212745781     -2.282061952450      1.535852117509
 C         5.772245763868     -1.200247298964     -1.024705749994
 F         7.131001976737     -2.886124304403     -0.107177897333
 C         4.557306593489     -0.529081584816     -1.038696992694
 B         2.012677003474     -0.178594602199     -0.198509986214
 F         6.742969114208     -0.858448615098     -1.867595789500
 F         4.445458692938      0.450331735438     -1.943359154861
 C         1.107582149195     -1.385411701499     -0.851249250460
 C         1.916693889031      1.260154946805     -1.001861944698
 C         1.488706212183      0.314273755352      1.293526071047
 C         0.302176142517     -2.274046973621     -0.159137141233
 C         1.286481803142     -1.697491173581     -2.195019379988
 C         0.924350579366      1.649163269808     -1.885049493651
 C         2.812561406417      2.272563900939     -0.670542426799
 C         2.276341039673      0.627390301329      2.396411447060
 C         0.187699998750      0.738169691871      1.435355312795
 C        -0.273661586035     -3.394140292380     -0.738843975967
 F         0.015486701751     -2.083512357697      1.145215532744
 C         0.707670956844     -2.785815730966     -2.821548208442
 F         2.070904429250     -0.919414190774     -2.946777720245
 C         0.846610362922      2.917796690088     -2.441823509428
 F        -0.058661919769      0.802656354169     -2.252381510624
 C         2.780362232072      3.546703489915     -1.205498004318
 F         3.773288419817      2.027639963063      0.226933304879
 C         1.798249558527      1.318573588015      3.506818123398
 F         3.562388247826      0.295332696472      2.439073935535
 C        -0.331312692457      1.467491154512      2.474294604243
 F        -0.732341950245      0.463894330174      0.424609362833
 C        -0.081732635261     -3.648939388992     -2.080716040081
 F        -1.051865886382     -4.209102528995     -0.018845795778
 F         0.904908925316     -3.017273101956     -4.114597797793
 C         1.781729026509      3.875469342194     -2.106382872421
 F        -0.140925359462      3.224957814687     -3.288609713307
 F         3.678950504250      4.459771089098     -0.854505070713
 C         0.486183334257      1.756174013224      3.548865399875
 F         2.600677726998      1.581189725307      4.528571486017
 F        -1.608923889310      1.864389693699      2.429758129780
 F        -0.659361499576     -4.697331698702     -2.654513248366
 F         1.715829561630      5.093964988840     -2.628127735363
 F         0.015102736280      2.419312628821      4.597673004709
 H        -6.720919314036     -0.497403769921      0.254117509060
 H        -7.004456406909     -0.156819721121      1.950196346898
 H        -1.356774625082     -0.161212735733      5.251621344151
 H        -3.321520372703      1.322343406651      5.372727922762
 H        -4.879447473140     -2.347676389356     -0.008258789461
 H        -2.505097674392     -2.912728485615      1.092820087517
 H        -1.082417918313     -1.767852305341      3.399888608442
 C        -6.292746145200     -0.011802142754      1.132747214104
 H        -5.072691627766      1.258116259282      3.654888059457
 H        -6.983112680266      1.904564716280      0.377927443673
 H        -5.971964421639      2.030034644467      1.800164298774
 H        -3.562934721308      2.929171976512      1.334778415169
 H        -1.831203676221      2.942223169008     -0.722412702575
 H        -2.063154717935      1.923347945291     -3.486940729518
 H        -3.615182943034      0.781624603531     -5.018409075715
 H        -5.824930284970     -0.001156441318     -4.252075395329
 H        -6.557720824466      0.335632778583     -1.928111348542
 C        -2.100052937852     -0.216012089011      4.465737576917
 C        -3.233069908655      0.643272730003      4.534640532411
 C        -4.984890595523     -0.681950135424      1.451341209531
 C        -4.428271026714     -1.823721066850      0.822380148181
 C        -3.162414421656     -2.106027367392      1.374375635187
 C        -2.954076358088     -1.193957289244      2.452122078201
 C        -1.937714460952     -1.105564535725      3.442931171830
 C        -4.201671336979      0.620731283985      3.573911087076
 C        -4.085368302649     -0.312042639444      2.507110914686
 C        -6.094363606119      1.490161853925      0.860922248533
 C        -4.880291794298      1.742468476079      0.009625065879
 C        -3.724891168572      2.478176051863      0.365706260690
 C        -2.799472190934      2.463223079411     -0.702747363088
 C        -3.423575743982      1.792051338933     -1.799666774433
 C        -3.027134265077      1.575393320718     -3.143166649892
 C        -3.894437096026      0.940503433730     -3.984940804409
 C        -5.168605533730      0.485410261563     -3.541966821732
 C        -5.576491087098      0.660280851719     -2.251309228922
 C        -4.707588297723      1.331678526295     -1.351107194714
86
[EBIZrMe][B(C6F5)4] isomer 6 backward in benzene
 Zr        3.083867097219     -0.133530559641      0.155167835003
 C         2.315786670306      1.739538182027      1.117823483336
 H         1.527539231216      2.145389085206      0.479196297601
 H         1.894286007259      1.526325300767      2.100163286308
 H         3.084475487578      2.506190947954      1.231672117761
 F        -5.525311466167     -1.972282756222      2.973181691824
 C        -5.323401895317     -1.133781492896      1.957400835781
 C        -4.057298404426     -0.920192359554      1.450286718397
 C        -6.393718725296     -0.459608257346      1.395931899079
 C        -3.775421545617     -0.072646170711      0.386432978220
 F        -3.051916728320     -1.595543182399      2.033020561742
 C        -6.166960670212      0.407530076209      0.346331426795
 F        -7.623770425723     -0.642825981400      1.865800272210
 C        -4.876758675416      0.589485483302     -0.132174160839
 B        -2.204820373158      0.154091096058     -0.032212806769
 F        -7.188922995439      1.068011713342     -0.195673519174
 F        -4.752614500881      1.460873821403     -1.141063132258
 C        -1.596612498568      0.945611282821      1.276496015283
 C        -2.003186551620      0.961396166329     -1.456025140866
 C        -1.421992192494     -1.264790471714     -0.365498508236
 C        -0.769602065086      0.435585998836      2.261585870130
 C        -2.068136456331      2.229200350143      1.535443850860
 C        -1.173328662023      2.045472127547     -1.690940704415
 C        -2.625490069479      0.460429353515     -2.594714482099
 C        -1.993924726930     -2.490986248165     -0.689752206529
 C        -0.056566871691     -1.258719791225     -0.539007978159
 C        -0.413119934824      1.139037955799      3.402665281147
 F        -0.234821521441     -0.798586196116      2.163028150717
 C        -1.734947501632      2.969307308490      2.652691518499
 F        -2.898001454479      2.808034189399      0.659005504995
 C        -1.004751145133      2.622245442782     -2.942525972497
 F        -0.464169056691      2.610616876440     -0.701175773386
 C        -2.488621670004      1.001112045889     -3.858355404366
 F        -3.421464460773     -0.612171374216     -2.485894580999
 C        -1.265388752390     -3.591950936640     -1.133281339152
 F        -3.307236404094     -2.682478530129     -0.597760041176
 C         0.705806357757     -2.310675956710     -0.973546754032
 F         0.684334261612     -0.129800650948     -0.256370518992
 C        -0.892710447404      2.415824796960      3.602160428624
 F         0.417158482507      0.594842996959      4.298256572347
 F        -2.211753812259      4.198964973128      2.828633382682
 C        -1.664933533792      2.099375033233     -4.035201000006
 F        -0.195268742587      3.672468280498     -3.099686201600
 F        -3.126935135301      0.477433523331     -4.902229700455
 C         0.107252691796     -3.511729123715     -1.286351329485
 F        -1.883199937168     -4.730019003360     -1.421406320675
 F         2.045693984685     -2.124463645543     -1.062131141152
 F        -0.547317046889      3.105908424476      4.683618751671
 F        -1.507884457864      2.637644715550     -5.239799920912
 F         0.817898763176     -4.548450537114     -1.705080788245
 H         6.642591341703      0.358615130417      1.372274184920
 H         7.125794068916     -1.324877471205      1.338293738610
 H         1.767085317340     -5.122780983767      0.923893280983
 H         3.916391290702     -5.227484175279     -0.279151457410
 H         4.507729266097      0.699036440606      2.812780817282
 H         2.186879480663     -0.569564984654      3.223402403989
 H         1.157751042234     -3.153362207024      2.281055212783
 C         6.382952430612     -0.617900379717      0.960174078999
 H         5.539781244336     -3.393227250176     -0.152611301902
 H         7.327591787177     -0.035781852269     -0.904509555409
 H         6.506270681856     -1.578213854992     -0.984798074827
 H         4.283271442568     -1.542203122861     -2.331709557497
 H         2.365898609051      0.241691235217     -2.930006826948
 H         2.074150350398      3.113488207571     -2.269219109269
 H         3.188812191300      4.959127767022     -1.089965739634
 H         5.297720607449      4.606220937272      0.139537524957
 H         6.357804054304      2.388783628588      0.240550701179
 C         2.440585476787     -4.277195356361      0.988499206905
 C         3.683998015240     -4.338499033258      0.292647566004
 C         5.012238145346     -0.985268172120      1.459591962371
 C         4.221801968648     -0.249454730748      2.379770925966
 C         2.989022823126     -0.899812819279      2.583122943171
 C         3.016345173701     -2.111700940605      1.837635298907
 C         2.094745965158     -3.191781858401      1.739049459435
 C         4.584765731526     -3.315701447796      0.350970132096
 C         4.271857800302     -2.169164437496      1.135686375259
 C         6.432470658642     -0.569994459736     -0.576510341779
 C         5.204621526421      0.082321724802     -1.148489337322
 C         4.251033547671     -0.512237081282     -2.002408887390
 C         3.218353563716      0.413498889617     -2.289086387427
 C         3.582157495528      1.656331837639     -1.688337938744
 C         2.993633994196      2.945542053406     -1.722862285343
 C         3.617062569753      3.965515163546     -1.065120238350
 C         4.832904480015      3.760485314380     -0.350643033859
 C         5.420950748020      2.530922289902     -0.283690714339
 C         4.801672589306      1.445287676408     -0.959747330904
86
[EBIZrMe][B(C6F5)4] isomer 7 backward
 Zr       -3.331431389793     -0.042519669700      0.205676287718
 C        -3.919619735911     -1.584837651552      1.699453026671
 H        -2.983745082388     -2.153012723552      1.820015651079
 H        -4.190218708598     -1.163540152974      2.665778144286
 H        -4.684208433271     -2.295523454968      1.386551975402
 F         5.563891489542     -2.835988829629      1.929728038461
 C         5.201544648393     -1.830026796020      1.137843395354
 C         3.890222858178     -1.402608103699      1.082984950418
 C         6.147299225366     -1.194688338142      0.350659037210
 C         3.441962535020     -0.350805636064      0.292542899601
 F         3.010405789927     -2.051656369566      1.863990683818
 C         5.753555871446     -0.154393033915     -0.466890009516
 F         7.416044045228     -1.585256939462      0.380460056195
 C         4.422724280267      0.241314965606     -0.487814009213
 B         1.827534197809     -0.036341002923      0.246629323447
 F         6.651269617280      0.456899677556     -1.235258576601
 F         4.134428422830      1.244889382273     -1.326434570220
 C         1.245437771563     -1.417162385294     -0.450909553472
 C         1.475049074684      1.354470511010     -0.557317746853
 C         1.172943728979      0.222194385140      1.742772182760
 C         0.586637337936     -2.461153309355      0.182141983623
 C         1.609043257203     -1.687484435971     -1.768462096905
 C         0.624831037427      1.510099687150     -1.635283336065
 C         2.041856103828      2.541019238099     -0.101312867026
 C         1.886920509906      0.472110498655      2.911948150891
 C        -0.192360920216      0.245534695764      1.930890245848
 C         0.292560383143     -3.669052587380     -0.436931573668
 F         0.176641390612     -2.366443456289      1.457343430974
 C         1.306221856334     -2.860276825169     -2.435293684549
 F         2.304605830109     -0.774761996713     -2.453332266827
 C         0.380609882462      2.724517801891     -2.256583708600
 F        -0.042635694964      0.462392740839     -2.150839983014
 C         1.827255628744      3.776152786166     -0.683045499849
 F         2.870066194344      2.508296503262      0.947791122435
 C         1.293482125873      0.652041792448      4.155140369103
 F         3.214400650584      0.537891925262      2.907794949213
 C        -0.832501333807      0.376883172601      3.141157729308
 F        -1.046973838185      0.042112619080      0.841277073380
 C         0.637630835580     -3.868010997029     -1.758222361306
 F        -0.329699145824     -4.639441062011      0.236677936414
 F         1.666161994959     -3.042329078193     -3.700715023747
 C         0.987534007220      3.867300814569     -1.780248470597
 F        -0.478988083256      2.801821951341     -3.275915738397
 F         2.398506531724      4.873826832806     -0.196338697962
 C        -0.080980296118      0.593329929251      4.278884955594
 F         2.036456710257      0.872873680774      5.229619682188
 F        -2.164198598102      0.286323752028      3.217470592202
 F         0.344935029085     -5.010892333794     -2.365806012459
 F         0.725161560502      5.048314663939     -2.334460377169
 F        -0.673275370608      0.744681174874      5.455425665330
 H        -4.637664073338      1.510681397781     -3.126486706293
 H        -5.871518809830      0.289814372958     -3.340590770648
 H        -4.584940138069     -5.155232487491     -0.101483276842
 H        -6.703205326207     -3.974407399864     -0.554695783680
 H        -2.270966763505      0.598649616615     -2.647755591068
 H        -1.182784947184     -1.604284151566     -1.589515564957
 H        -2.414969651340     -4.088369357570     -0.517347473659
 C        -5.198841886827      0.735728491410     -2.603514465306
 H        -6.714545968905     -1.686514411847     -1.460662019708
 H        -6.484312459853      2.280272204005     -1.774065233796
 H        -6.814755607778      0.672968165663     -1.160045006027
 H        -6.227437965446      0.487277620799      1.348407796427
 H        -4.279829732849      1.296665790235      2.979053060253
 H        -1.874829383655      2.961264426916      2.525679276933
 H        -0.708621669654      4.269958094135      0.795262492869
 H        -1.634919010680      4.470748126000     -1.488407197366
 H        -3.656425089471      3.266979852606     -2.152145362452
 C        -4.546391953714     -4.143175938932     -0.482910463439
 C        -5.768939654047     -3.461138923154     -0.742976839532
 C        -4.222618235889     -0.293657942042     -2.106446654885
 C        -2.815561923937     -0.229539135496     -2.215985310691
 C        -2.236817995300     -1.379256568508     -1.633447296479
 C        -3.306895255851     -2.238847379716     -1.235992097890
 C        -3.335894590878     -3.555923890590     -0.714306086698
 C        -5.781426373077     -2.188291650438     -1.235767845250
 C        -4.539989373986     -1.553671058430     -1.505907235120
 C        -6.009497306837      1.349959425215     -1.451280956527
 C        -5.148096125806      1.592046984812     -0.243225003111
 C        -5.394960339569      1.118792064772      1.070930394210
 C        -4.363882090972      1.529822287853      1.931351259079
 C        -3.459331609998      2.326098395878      1.171997328382
 C        -2.251656610334      3.000786931835      1.511023729873
 C        -1.615420591420      3.730939728868      0.549933580988
 C        -2.137753321756      3.833040759589     -0.773225004024
 C        -3.266070655388      3.165188904138     -1.147785138164
 C        -3.954238289953      2.381283640542     -0.178973910311
86
[EBIZrMe][B(C6F5)4] isomer 7 backward in benzene
 Zr       -3.122340764215     -0.056605861987      0.439670282420
 C        -3.453604059310     -1.367127134204      2.208773397863
 H        -2.491211100222     -1.895868018655      2.294868886503
 H        -3.622550487892     -0.806748879673      3.126582289771
 H        -4.225934628008     -2.129047534356      2.101403567400
 F         5.953887614467     -2.444194269773      1.718654803273
 C         5.495174809131     -1.575860437435      0.818660148628
 C         4.176769712421     -1.168002700550      0.829774905309
 C         6.346581713269     -1.069333691194     -0.148011059259
 C         3.631436379745     -0.255306040429     -0.065664096292
 F         3.393191689715     -1.691543856055      1.787369480779
 C         5.853510042427     -0.172797145004     -1.073503177619
 F         7.620730000953     -1.445823306955     -0.185043906837
 C         4.519723963918      0.209556212018     -1.022677798908
 B         2.012248641654      0.041748695444      0.001344700368
 F         6.660066258033      0.314186314568     -2.015174180152
 F         4.133155043290      1.068010410027     -1.976134897181
 C         1.397125920429     -1.433680017154     -0.415540880414
 C         1.557317469274      1.289667501377     -0.968377420479
 C         1.501489059556      0.529890181218      1.495096667849
 C         0.828575975074     -2.370453088202      0.435220427990
 C         1.636866080854     -1.905068465091     -1.703953616293
 C         0.599939636126      1.273901337762     -1.964852778038
 C         2.140487435787      2.535235946248     -0.757834705799
 C         2.322657961327      0.973811775049      2.526915055113
 C         0.158926738098      0.584908277770      1.810213484104
 C         0.504980649404     -3.663304139892      0.044817777542
 F         0.549725179534     -2.080759568422      1.715821334148
 C         1.299029168398     -3.170494841834     -2.145752804770
 F         2.243397653008     -1.106597609682     -2.589570051012
 C         0.266826797093      2.378518835037     -2.732812403506
 F        -0.088493695130      0.154538914534     -2.247735293725
 C         1.839403587384      3.666178876175     -1.491845791598
 F         3.075820732750      2.667935090708      0.190654249687
 C         1.852687069636      1.370050091709      3.771841547136
 F         3.645228023592      1.032704952889      2.380744443971
 C        -0.360166882742      0.934463688369      3.035831905666
 F        -0.788596614975      0.196158707914      0.860057511046
 C         0.724372286645     -4.064647739591     -1.256988316201
 F        -0.021007491369     -4.521418157444      0.921425647395
 F         1.539772208552     -3.546694859324     -3.398040858221
 C         0.891087707537      3.584898249814     -2.496995879663
 F        -0.685528216984      2.291936689304     -3.664024620507
 F         2.437086839612      4.828285146248     -1.239508591924
 C         0.498720198983      1.343002110646      4.037317948466
 F         2.696855361717      1.771152678160      4.712989912210
 F        -1.674004259606      0.879840768207      3.262668662709
 F         0.402586877761     -5.292082008482     -1.647250578303
 F         0.552857240006      4.665609003744     -3.195595660958
 F         0.023789897607      1.704258940282      5.221453040498
 H        -4.792807271428      0.980931284590     -2.940791371570
 H        -6.003369990690     -0.278128121005     -2.851626235389
 H        -4.273888694259     -5.154923948914      1.022645114597
 H        -6.451373929474     -4.060661532415      0.638739706675
 H        -2.366410044957      0.172869779622     -2.575843142546
 H        -1.122174268206     -1.839073868922     -1.320295515819
 H        -2.183716293822     -4.152038224934      0.220174470077
 C        -5.277749896310      0.282975375686     -2.257864434113
 H        -6.607433319539     -1.937586858211     -0.594751272567
 H        -6.513885864105      1.916728949950     -1.533084983031
 H        -6.751595997811      0.410315341705     -0.671931152116
 H        -5.919117091989      0.582640101386      1.770023737808
 H        -3.861857964753      1.659835654101      3.076181547359
 H        -1.574158430421      3.312765199651      2.162623282354
 H        -0.616127538676      4.373179280335      0.159552565574
 H        -1.739929327227      4.194442822799     -2.037541910321
 H        -3.769378553629      2.861213352834     -2.323825560597
 C        -4.296972031890     -4.210791132668      0.494098457162
 C        -5.553743764365     -3.579308407890      0.272545014184
 C        -4.229923666601     -0.646578932000     -1.713885199599
 C        -2.843314211087     -0.587093321899     -1.972654765975
 C        -2.179873077073     -1.630814714932     -1.286607868909
 C        -3.184011125681     -2.432818583856     -0.660891765502
 C        -3.130759038549     -3.658487566755      0.047635882865
 C        -5.645322393335     -2.395550656722     -0.401603124987
 C        -4.453493429089     -1.804334019609     -0.899813872580
 C        -5.991810403012      1.044864611599     -1.131102460746
 C        -5.025416513895      1.463591665707     -0.059066297427
 C        -5.133824444095      1.179261989186      1.326500812097
 C        -4.042373843420      1.730769755286      2.017292351552
 C        -3.237914418671      2.426694401335      1.069079994611
 C        -2.034985546316      3.180251107026      1.191638197136
 C        -1.514217079678      3.773034228341      0.078232532449
 C        -2.152150098562      3.658621325930     -1.192408075794
 C        -3.285178555146      2.917575458525     -1.357391761229
 C        -3.855623306553      2.273523181306     -0.222722605869
99
[EBIZrMe2AlMe2][B(C6F5)4] isomer 1 backward
 Zr        4.329532573922     -0.761215875261     -0.500013165787
 C         5.818010678854      0.068694971837      1.163738602564
 H         6.509834738883      0.890242908084      0.971738146290
 H         5.836378246361     -0.169603354925      2.231019714258
 H         6.325388975027     -0.816042837938      0.727110224472
 F        -5.672731628119      3.210245590685      1.299559014712
 C        -5.323766719517      2.256698307256      0.438542232485
 C        -4.153365889327      1.542193927695      0.600419292841
 C        -6.139691226305      1.972373103401     -0.643520749936
 C        -3.734790646869      0.526729199354     -0.251479358625
 F        -3.391484443318      1.862927211750      1.657840751669
 C        -5.760718520667      0.986467801973     -1.532402676875
 F        -7.270441292515      2.646325661972     -0.826705956286
 C        -4.574756560916      0.293977658294     -1.328602209642
 B        -2.266212534192     -0.156463733450      0.022616778361
 F        -6.531250313628      0.714125386389     -2.583771091240
 F        -4.277672496199     -0.626261624382     -2.256030437195
 C        -1.242735271981      1.106339269379     -0.272668725353
 C        -1.964385491358     -1.471478466426     -0.926184201023
 C        -2.099962398254     -0.783053597895      1.537670214108
 C        -0.520204705012      1.833760414755      0.658861755410
 C        -1.172783612743      1.608611578189     -1.568693633734
 C        -0.840986959778     -1.711323514134     -1.694747649850
 C        -2.859293309992     -2.536637332424     -0.882863420591
 C        -3.106129550538     -1.025984811175      2.461451607886
 C        -0.850682990244     -1.235214609559      1.930629402468
 C         0.242061844844      2.949014903178      0.335925325793
 F        -0.470616808667      1.473449039767      1.947987031479
 C        -0.435277907963      2.718029312441     -1.932238740942
 F        -1.836169045500      0.988146186035     -2.551999239909
 C        -0.628509598884     -2.884703906362     -2.402013297845
 F         0.154847040909     -0.803052863772     -1.799791446956
 C        -2.690245936792     -3.724955243173     -1.569891654943
 F        -3.965243381594     -2.427697443260     -0.142451547362
 C        -2.879777113102     -1.626964752495      3.694390727101
 F        -4.372724055638     -0.690553642861      2.211603751181
 C        -0.574144073361     -1.828893121104      3.143402671091
 F         0.203143215732     -1.077047874240      1.093606555115
 C         0.289996488710      3.395222359634     -0.966683964611
 F         0.994957565285      3.543967246567      1.266243755603
 F        -0.386152135373      3.126392256167     -3.203418313381
 C        -1.556339604693     -3.902944834272     -2.344694825919
 F         0.488205765157     -3.037970685510     -3.133791290085
 F        -3.593206321906     -4.696649572257     -1.493236907774
 C        -1.605498061529     -2.029855450257      4.042722913965
 F        -3.883801774759     -1.824996607378      4.542920088911
 F         0.673142272744     -2.207038087289      3.452341081512
 F         1.057298513114      4.432986291109     -1.301666794240
 F        -1.360224613804     -5.034323065517     -3.013735220188
 F        -1.371502467725     -2.604530688689      5.217605584180
 Al        4.093887890562      1.380272066714      1.522157945920
 C         3.358368757496      0.908242760541      3.269443446172
 H         4.025413764537      1.177103529455      4.092136502314
 H         2.412966788695      1.431126845710      3.439752181957
 H         3.147279651524     -0.162226305873      3.351421128204
 C         4.755508812506      3.147297513638      0.995400791030
 H         5.297353556270      3.115893434432      0.045630008586
 H         3.933691211523      3.859359862720      0.880366908177
 H         5.435782303266      3.564362610297      1.742262906724
 C         2.627263432552      0.754764920088      0.094109279305
 H         2.528797599711      1.799225571116     -0.218022767580
 H         2.236018344073      0.224810660180     -0.800630456049
 H         1.870163739357      0.527740605219      0.848318805213
 H         4.266497937231      3.086005138895     -2.173583760050
 H         5.869592167053     -3.223066752508     -3.069474575017
 H         4.719562189427     -2.800931977185     -4.316709504938
 H         2.035992210872      3.035183361925     -3.207619115103
 H         1.021627819985      0.918503180354     -3.961420404947
 C         3.842416320680      2.156459080143     -2.532244380963
 H         6.563587241431      1.363211938757     -1.485350130805
 H         2.264849472306     -1.198005868015     -3.861333115783
 C         4.904353008659     -2.744469281380     -3.241237368842
 H         7.062949252496     -1.227810739926     -1.967232191407
 H         1.658458781719     -2.370875952404     -0.799711640581
 H         2.288286784177     -1.895733670917      1.747509035673
 H         4.712562536614     -2.451482880323      3.313336033457
 H         7.018799281171     -3.309046422453      3.121069814167
 H         7.918858608824     -4.062014335878      0.950058172681
 H         6.537081932749     -4.048963616494     -1.077025466155
 H         2.822191513372     -3.261313542111     -2.918486849953
 H         3.931886998093     -4.568637058297     -2.575653750384
 C         2.601045936324      2.119362339251     -3.095977724862
 C         2.025880765105      0.898916130318     -3.556287451560
 C         5.017826276911     -1.305880129944     -2.813995890121
 C         6.148105403837     -0.702965011992     -2.209986492676
 C         5.881114079988      0.655008877012     -1.928125599700
 C         4.581969616758      0.948273926391     -2.436328877491
 C         2.710224148877     -0.280859082950     -3.496408725958
 C         4.031540135449     -0.275327907051     -2.961770472107
 C         3.744833939260     -3.097238820602     -1.028394434308
 C         2.618804094541     -2.574219839472     -0.343578188430
 C         2.955051601333     -2.287248565730      0.996349845403
 C         4.295922310883     -2.721383878842      1.199034929098
 C         5.112369312462     -2.774387865578      2.359841714289
 C         6.385877996722     -3.247659132398      2.245316165410
 C         6.905204749751     -3.684833537550      0.991291158289
 C         6.144575606686     -3.668103910021     -0.142649587385
 C         4.800592783744     -3.200095072101     -0.061425204406
 C         3.793915275657     -3.488512295070     -2.480705427672
99
[EBIZrMe2AlMe2][B(C6F5)4] isomer 1 backward in benzene
 Zr                -3.96075000    0.24383300   -0.04079400
 C                 -5.20173000    0.36544500   -2.07408900
 H                 -5.78090700    1.24850500   -2.34854000
 H                 -5.20652200   -0.33603600   -2.91385600
 H                 -5.85037100   -0.16075100   -1.34332300
 F                  6.66770500    1.82214000   -2.22988000
 C                  6.13129500    1.42170400   -1.07724200
 C                  4.87993500    0.83995800   -1.03680100
 C                  6.83195500    1.59176900    0.10411100
 C                  4.26564900    0.38801600    0.12524200
 F                  4.24001000    0.70843700   -2.20953900
 C                  6.25995300    1.17848600    1.28970700
 F                  8.03833800    2.15241100    0.09576800
 C                  4.99885600    0.59816700    1.28189100
 B                  2.72771000   -0.18490600    0.01736900
 F                  6.92016500    1.34859900    2.43545900
 F                  4.51829600    0.25226000    2.48452000
 C                  1.88882100    1.16983700   -0.41338700
 C                  2.18161100   -0.87160300    1.41348400
 C                  2.55878100   -1.42170400   -1.05849100
 C                  1.33681000    1.45325200   -1.65189400
 C                  1.81679800    2.21880100    0.49763200
 C                  0.98858700   -0.61172600    2.06321300
 C                  2.90981600   -1.92171400    1.96305500
 C                  3.56863500   -2.17279200   -1.64036000
 C                  1.27951000   -1.86929200   -1.35147800
 C                  0.72739400    2.66231700   -1.95981200
 F                  1.32129300    0.54661300   -2.63856800
 C                  1.22727100    3.43866100    0.23204200
 F                  2.32937200    2.06039900    1.72571100
 C                  0.56051000   -1.29956500    3.18879800
 F                  0.13816500    0.34023400    1.62664900
 C                  2.52413000   -2.63519400    3.08226600
 F                  4.06691600   -2.28128900    1.39556700
 C                  3.32817300   -3.25264600   -2.48096500
 F                  4.85739200   -1.89547000   -1.41926000
 C                  0.99002700   -2.92941700   -2.18400200
 F                  0.21718200   -1.22903100   -0.81331800
 C                  0.66706600    3.66232300   -1.01384300
 F                  0.13745400    2.83768100   -3.14544100
 F                  1.16886900    4.39251000    1.16528500
 C                  1.33028400   -2.31918300    3.70737700
 F                 -0.60770500   -0.98514800    3.76779500
 F                  3.27869600   -3.62099700    3.56174700
 C                  2.03139000   -3.63469700   -2.75920600
 F                  4.34155800   -3.93006200   -3.01681800
 F                 -0.27677900   -3.27702400   -2.43636700
 F                  0.04761300    4.81176500   -1.27997100
 F                  0.92955100   -2.99001000    4.78306300
 F                  1.78467000   -4.66556100   -3.56202100
 Al                -3.29139200    1.15066500   -2.76660000
 C                 -2.51243700   -0.15214700   -4.00027000
 H                 -3.07646700   -0.22822600   -4.93314200
 H                 -1.48991200    0.13271300   -4.26431200
 H                 -2.46260100   -1.15360000   -3.56244200
 C                 -3.67915900    3.02268500   -3.19641700
 H                 -4.26244400    3.50746700   -2.40805000
 H                 -2.75905800    3.59917100   -3.32641700
 H                 -4.24899500    3.11373200   -4.12460200
 C                 -2.00933900    1.12193700   -1.04544800
 H                 -1.77474700    2.17287200   -1.24090300
 H                 -1.76463200    1.04265600    0.03479000
 H                 -1.25124500    0.48733400   -1.50975700
 H                 -3.39634700    4.39604900   -0.27605100
 H                 -6.01000600   -0.57197900    3.14153900
 H                 -4.89384300    0.25463600    4.20285700
 H                 -1.26402000    4.57649800    0.93576300
 H                 -0.64343600    2.95197600    2.68677600
 C                 -3.14173400    3.69275800    0.50723600
 H                 -5.88932000    2.81863500   -0.39899400
 H                 -2.19592500    1.18579800    3.39367600
 C                 -4.99696600   -0.17271800    3.20283100
 H                 -6.81636100    0.81983900    1.12888100
 H                 -1.58357200   -1.29989900    1.28901500
 H                 -1.96507500   -1.99650000   -1.25957700
 H                 -4.33987700   -2.96402800   -2.70389000
 H                 -6.75466700   -3.38927100   -2.43847200
 H                 -7.89644800   -2.95462200   -0.29459900
 H                 -6.66384500   -2.14988500    1.66782400
 H                 -3.00141600   -0.99734000    3.41661100
 H                 -4.27474600   -2.18907900    3.55485400
 C                 -1.95625800    3.78051900    1.17640200
 C                 -1.60876700    2.85646500    2.20506500
 C                 -4.85991300    0.90853400    2.16509500
 C                 -5.84472400    1.28815200    1.22030400
 C                 -5.35174500    2.32219500    0.39372200
 C                 -4.05420800    2.66774700    0.87232700
 C                 -2.46505800    1.86769200    2.59663500
 C                 -3.73429900    1.77182300    1.95482800
 C                 -3.76281100   -1.62654400    1.55176700
 C                 -2.52953900   -1.59462900    0.85357400
 C                 -2.72997500   -1.92796800   -0.50321400
 C                 -4.10416100   -2.26884700   -0.65779000
 C                 -4.84223200   -2.76666500   -1.76471900
 C                 -6.17720900   -2.99795500   -1.61105400
 C                 -6.83670800   -2.74903500   -0.37122700
 C                 -6.15789600   -2.28948300    0.72090500
 C                 -4.75598700   -2.05587600    0.60829900
 C                 -3.96582100   -1.29621700    3.00583800
99
EBIZrMe2AlMe2][B(C6F5)4] isomer 2 forward
 Zr        4.370949162401      0.617322397527     -0.799162922591
 C         4.380909461688     -0.126978560024      1.477277219297
 H         3.519258552868     -0.634876272087      0.995420128178
 H         4.840806963108     -0.983421250197      1.987030966622
 H         3.925614719805      0.514723962543      2.231597563794
 F        -0.488212012730     -2.586587184529     -3.586905193649
 C        -1.573702237345     -2.206080910763     -2.903859966117
 C        -1.462660546232     -1.364125420870     -1.818862582146
 C        -2.829971240115     -2.651752217057     -3.273585318494
 C        -2.520185971919     -0.896750289894     -1.058427304682
 F        -0.202220230411     -0.967100624596     -1.507671580112
 C        -3.925405632813     -2.237528421675     -2.540492041234
 F        -2.976690343941     -3.466553903489     -4.312569890783
 C        -3.756579204953     -1.386170763472     -1.454326376491
 B        -2.179491263915      0.033185270234      0.260678378908
 F        -5.137282252369     -2.667253423188     -2.877603451357
 F        -4.872703647701     -1.062902405008     -0.800212848127
 C        -1.390755765412     -1.044074369337      1.238479567739
 C        -3.513026678524      0.686757729900      0.962259840467
 C        -1.298217257466      1.383027853031     -0.117613859183
 C        -0.049665497059     -1.072685763364      1.571756158529
 C        -2.107965437623     -2.143812415339      1.704819163179
 C        -3.850418955566      0.646542455597      2.305630303815
 C        -4.349338729722      1.472565286920      0.177997443983
 C        -1.097184106275      1.926411189817     -1.378758031912
 C        -0.826289879898      2.175755118656      0.924199250035
 C         0.543254950376     -2.071783336309      2.329483158267
 F         0.799860235292     -0.104143449439      1.165445064108
 C        -1.563740451996     -3.168668576389      2.456467244290
 F        -3.411283706563     -2.237585256249      1.427246193940
 C        -4.952979053835      1.304739707874      2.833172393895
 F        -3.111109270101     -0.039119276200      3.187869679567
 C        -5.456577273262      2.143671638990      0.657864875744
 F        -4.088881710979      1.597189411993     -1.132806462207
 C        -0.455319851737      3.139109792994     -1.599051313791
 F        -1.491691272519      1.288649090456     -2.488975194884
 C        -0.185002140255      3.387943937287      0.750581182460
 F        -0.968728438461      1.752178320046      2.186573532190
 C        -0.215447463407     -3.134314696079      2.772619125283
 F         1.849351867570     -2.013957558810      2.622318120655
 F        -2.310866062493     -4.185894105340      2.872810947976
 C        -5.762784365826      2.056335590489      2.005382955334
 F        -5.230979611148      1.224650804770      4.132980416840
 F        -6.224592557384      2.870701621580     -0.150881133728
 C         0.005542727390      3.877235321558     -0.529769029206
 F        -0.239038813184      3.573164104225     -2.843132058531
 F         0.305639282134      4.061388844463      1.792722449373
 F         0.341023516302     -4.110090836124      3.484677552222
 F        -6.820515237428      2.694287449331      2.495901109241
 F         0.672192296194      5.012525863616     -0.725626409765
 C         6.458464700418      1.738834159707     -0.500150894030
 H         6.435675910110      2.761962959082     -0.120094836897
 H         7.501029424561      1.407138725172     -0.555125237802
 Al        6.362281106385      0.664302981887      1.374992609656
 C         7.724354079313     -0.752647635700      1.298085285316
 H         8.695069534623     -0.334928324962      1.581336346765
 H         7.520234798941     -1.564412661276      2.001624800816
 H         7.849595290966     -1.201652112162      0.310090116460
 C         6.434058335354      2.049138545051      2.755833994820
 H         6.359871720856      1.615630753643      3.756560777943
 H         7.377488173465      2.600130218020      2.719053556189
 H         5.626148654868      2.777851249360      2.657613833045
 H         6.210081041563      1.839135345565     -1.573916530937
 H         6.330238019545     -2.925440681290      0.193301745685
 H         1.600192213187     -0.658500923897     -3.070981690009
 H         2.529540525754     -0.659457085987     -4.553048710551
 H         4.453627575523     -4.124491718208      1.240077204967
 H         2.131686234588     -3.771896713176      0.492943302427
 C         5.313138131985     -2.760631283709     -0.136020117239
 H         6.952675221797     -0.933784284413     -1.923954081073
 H         1.604256965654     -2.243808243798     -1.359354156440
 C         2.508049199955     -0.269246355078     -3.533696027981
 H         5.403358525856      0.289480149224     -3.730578011489
 H         1.300073783534      0.481839039816     -0.964145604067
 H         2.166176165743      1.812518836918      1.171351335633
 H         3.952350348175      4.145734233093      1.456690158117
 H         5.369765091895      5.690013919897      0.158506725151
 H         5.611587483806      5.449992152216     -2.284195212725
 H         4.416987947487      3.694025867726     -3.520781713402
 H         3.251526057544      1.659355151304     -4.187970862085
 H         1.512901449319      1.621390011061     -3.944335534716
 C         4.268594708998     -3.420840341380      0.438672540169
 C         2.924335256087     -3.220748078367      0.003351726306
 C         3.703054171767     -0.759063384222     -2.759201948920
 C         5.056057185203     -0.388179359353     -2.961293483716
 C         5.879435022081     -1.016244957773     -1.995032764584
 C         5.044119756271     -1.849508520997     -1.196015222553
 C         2.622947773295     -2.369143824052     -1.016939746799
 C         3.690540105629     -1.672378503235     -1.657697290653
 C         2.662391096714      1.785980967602     -2.144129824432
 C         2.021384877636      1.285534431733     -0.981946272051
 C         2.492668704409      1.974202558822      0.156379272817
 C         3.397545508276      2.979152394866     -0.290828400353
 C         4.082188747194      4.021149730269      0.389199537914
 C         4.859451496734      4.874148053027     -0.336812991757
 C         4.995577009033      4.737382421984     -1.750959988155
 C         4.343409948237      3.759396245378     -2.442191814651
 C         3.508575785137      2.858461470778     -1.722611730848
 C         2.463954861967      1.265501161770     -3.540843376221
99
EBIZrMe2AlMe2][B(C6F5)4] isomer 2 forward in benzene
 Zr                -3.99091200   -0.00582100    0.26537300
 C                 -3.80195500   -0.72050100   -2.01345500
 H                 -2.94227800   -1.18662900   -1.48961100
 H                 -4.18005500   -1.58908100   -2.56829000
 H                 -3.35137300   -0.02975500   -2.72627800
 F                  0.90845100   -2.89580200    3.45369700
 C                  2.01609900   -2.37878600    2.91379400
 C                  1.94224200   -1.52128700    1.83728500
 C                  3.26045800   -2.69730900    3.42687500
 C                  3.02772500   -0.92077100    1.22103200
 F                  0.69635300   -1.25524800    1.37819000
 C                  4.38321000   -2.14684100    2.84118800
 F                  3.37121400   -3.52320800    4.46289600
 C                  4.25288700   -1.28678600    1.75761400
 B                  2.74872800    0.00214100   -0.11734300
 F                  5.58799200   -2.45420000    3.31732700
 F                  5.40036400   -0.82662900    1.25033300
 C                  2.20637200   -1.12603600   -1.19731400
 C                  4.08123900    0.81163900   -0.64075800
 C                  1.68907700    1.24141700    0.16440400
 C                  0.92215900   -1.28794700   -1.68442700
 C                  3.08726500   -2.13024800   -1.58942300
 C                  4.58026100    0.84549800   -1.93285100
 C                  4.72819000    1.66043000    0.24968600
 C                  1.28077800    1.72987600    1.39711500
 C                  1.26476900    2.00616800   -0.91772300
 C                  0.53167200   -2.32772400   -2.51588600
 F                 -0.06249400   -0.42330700   -1.36939400
 C                  2.74764900   -3.18738100   -2.41180100
 F                  4.35550400   -2.09117700   -1.16289300
 C                  5.65942000    1.63174400   -2.31243700
 F                  4.03314100    0.11013600   -2.91087200
 C                  5.80479500    2.45842600   -0.08227900
 F                  4.30393600    1.72199900    1.52191100
 C                  0.49523000    2.86533700    1.55104300
 F                  1.60843000    1.11099500    2.54058500
 C                  0.48326400    3.14063900   -0.81054800
 F                  1.60839000    1.63339300   -2.15888700
 C                  1.44929900   -3.28970000   -2.88198800
 F                 -0.72906500   -2.40570900   -2.95521300
 F                  3.64665200   -4.10810500   -2.75261400
 C                  6.27788700    2.44224500   -1.38276700
 F                  6.09818800    1.61717000   -3.57132100
 F                  6.38761700    3.24107000    0.82581100
 C                  0.09136600    3.57787100    0.44242400
 F                  0.09433500    3.25011900    2.76533500
 F                  0.06242400    3.79021100   -1.89727900
 F                  1.09178400   -4.30017400   -3.66977100
 F                  7.31163500    3.20327000   -1.73187600
 F                 -0.70044100    4.63979000    0.56988700
 C                 -6.11217300    0.98549700   -0.16409200
 H                 -6.08905900    2.02194700   -0.50564900
 H                 -7.14625600    0.62504100   -0.22023600
 Al                -5.84651100   -0.07927600   -2.02400400
 C                 -7.09071800   -1.60102200   -2.04600100
 H                 -8.07494900   -1.25330000   -2.37390100
 H                 -6.78035900   -2.37359400   -2.75498700
 H                 -7.23058200   -2.08392700   -1.07652500
 C                 -5.93513000    1.31108300   -3.39843200
 H                 -5.72450500    0.90201300   -4.39000800
 H                 -6.93183300    1.75808800   -3.44134400
 H                 -5.22103200    2.11783800   -3.21745800
 H                 -5.97788300    1.04012200    0.93340700
 H                 -5.57656500   -3.68492200   -0.89892000
 H                 -1.31898900   -1.10281200    2.76140900
 H                 -2.37713900   -1.16709900    4.15460300
 H                 -3.53431800   -4.71253600   -1.80530500
 H                 -1.31148500   -4.17796900   -0.88116700
 C                 -4.60450200   -3.43878100   -0.49289200
 H                 -6.52221400   -1.77182600    1.17413100
 H                 -1.05631000   -2.63675700    1.01880600
 C                 -2.28968100   -0.77767100    3.13878200
 H                 -5.22458000   -0.45627400    3.10536700
 H                 -0.93771000    0.02397800    0.68141800
 H                 -1.69097700    1.29231200   -1.53602100
 H                 -3.57450400    3.51680100   -1.99865300
 H                 -5.17178600    4.99481900   -0.83910100
 H                 -5.60009200    4.76327500    1.57812600
 H                 -4.42458800    3.08052300    2.93113000
 H                 -3.22447700    1.09159600    3.71086600
 H                 -1.47379200    1.17875600    3.62949300
 C                 -3.46818900   -4.00432000   -0.98952800
 C                 -2.18181900   -3.69908200   -0.45104300
 C                 -3.37337900   -1.35005900    2.26405300
 C                 -4.76308300   -1.09164700    2.36022200
 C                 -5.45409600   -1.76844200    1.32569300
 C                 -4.49375800   -2.52123100    0.58978400
 C                 -2.03186700   -2.83949500    0.59612300
 C                 -3.19916300   -2.24162400    1.15805700
 C                 -2.46131200    1.26032800    1.72771600
 C                 -1.69841300    0.78850200    0.62857000
 C                 -2.10726400    1.44280800   -0.55248900
 C                 -3.09931300    2.40119700   -0.19404900
 C                 -3.78069200    3.39731300   -0.94244500
 C                 -4.65874800    4.21403400   -0.29270300
 C                 -4.90312800    4.08218800    1.10720300
 C                 -4.26090200    3.14519400    1.86246100
 C                 -3.32276100    2.28570900    1.22480200
 C                 -2.35502000    0.75633000    3.14072000
99
[EBIZrMe2AlMe2][B(C6F5)4] isomer 3 backward
 Zr       -4.042035747655     -0.185733300469      0.432244632573
 C        -3.407410870350     -1.367110626689     -1.535710766568
 H        -2.592915738175     -1.496899866824     -0.790283473941
 H        -3.606537782402     -2.408676111588     -1.806094199661
 H        -2.885424554491     -0.886534412518     -2.365465251235
 F         0.949049564377     -1.347291002111      3.982951769534
 C         2.037343103643     -1.058308507442      3.255671379713
 C         1.916084898246     -0.644033842887      1.947500008774
 C         3.301317525264     -1.168906231719      3.806734611844
 C         2.971472813131     -0.294142071608      1.123201138124
 F         0.649760816892     -0.560349330979      1.469399783016
 C         4.397044599230     -0.857872741895      3.024508347149
 F         3.455422507028     -1.570151952003      5.063970137820
 C         4.219470344484     -0.438721854691      1.710472694386
 B         2.626326677209      0.113867662724     -0.435806777189
 F         5.618298519566     -0.970050698446      3.537267467660
 F         5.337970809968     -0.178037813690      1.033367293605
 C         2.071969660992     -1.323753697497     -1.038143640068
 C         3.909547293458      0.714117697279     -1.264732293591
 C         1.536411317706      1.353532832085     -0.529567680631
 C         0.774342945998     -1.670002611949     -1.366037263314
 C         2.972615978471     -2.384658857054     -1.108447358998
 C         4.349184456589      0.313607765993     -2.516426907608
 C         4.571979178803      1.819526236061     -0.744245248299
 C         1.180730808555      2.230478715196      0.486026369010
 C         1.004647737957      1.674687720366     -1.774612128424
 C         0.389044349947     -2.942424551073     -1.761599980502
 F        -0.234819597035     -0.772716883873     -1.311248811372
 C         2.638005494569     -3.668903622527     -1.495737186766
 F         4.252512834358     -2.175466825383     -0.787901013911
 C         5.389745917242      0.935744629460     -3.192438768919
 F         3.777307158050     -0.714406343381     -3.157478098857
 C         5.612508639202      2.468914919159     -1.378881793484
 F         4.198559447659      2.302051563045      0.450998145731
 C         0.336667574568      3.318346206465      0.299740101334
 F         1.609761377264      2.059794255330      1.743252245329
 C         0.155252063318      2.741063432437     -2.002567589236
 F         1.303182821599      0.910763764146     -2.831892232507
 C         1.323427552905     -3.953965525842     -1.825971978354
 F        -0.891134216399     -3.199394764609     -2.061822986946
 F         3.552981226406     -4.631498264974     -1.546386510275
 C         6.027488648197      2.018571258876     -2.620566720480
 F         5.772872441591      0.501985713558     -4.391719133461
 F         6.213281469673      3.516703093777     -0.818771395840
 C        -0.182364877160      3.575525025420     -0.951341652207
 F        -0.017141535517      4.085008095960      1.332282491067
 F        -0.374659198252      2.954689933668     -3.208318186797
 F         0.963358147485     -5.182255673181     -2.188331823433
 F         7.023868025608      2.626399026982     -3.256380895380
 F        -1.040897947801      4.575605027831     -1.137517536577
 C        -6.222844165014      0.291199685407     -0.427573304936
 H        -6.558640760057      1.052473070585     -1.138840536005
 H        -7.051461274034     -0.385803663696     -0.217780602075
 Al       -5.388287011989     -0.797150260108     -2.110189417423
 C        -6.494807259076     -2.413992286798     -2.191499040812
 H        -6.479730278268     -2.963652100038     -1.245446937420
 H        -7.539567176599     -2.180769689666     -2.412793785013
 H        -6.153197789672     -3.101259832974     -2.969669155286
 C        -5.173127298678      0.463695762470     -3.593431100046
 H        -4.761072543524     -0.029426525576     -4.477613404291
 H        -6.123872679760      0.910298772979     -3.896234268250
 H        -4.492665960161      1.282236748679     -3.342196863761
 H        -6.117112563264      0.896477833028      0.494986191403
 H        -1.090169164071      0.446266391184      2.797245329553
 H        -1.771800076585      1.887733854225      3.512917471238
 H        -6.485076128824      4.321364586778     -0.348694014823
 H        -6.406178121414      4.019496042867      2.098451127987
 H        -0.997532658739      0.504941099963      0.239141844983
 H        -2.437985804461      1.508690244983     -1.781099701367
 H        -4.819675749662      3.255835746119     -1.819313680251
 C        -2.022214060837      0.995837365304      2.933240804965
 H        -4.626873152730      2.699811301428      3.162728291104
 H        -2.547162287939     -0.394626114485      4.512120826617
 H        -3.805896034244      0.768781676996      4.155335836920
 H        -5.870246482767     -0.254712802446      2.990080703697
 H        -6.392778416996     -2.245800035292      1.270879782098
 H        -4.647726463283     -4.283715420493      0.025104764606
 H        -2.286818727951     -4.960464236482     -0.187912960066
 H        -0.493275859089     -3.724094949024      0.973038159483
 H        -0.999254208613     -1.811143428149      2.423341218769
 C        -5.709207257479      3.696027239868      0.073646408399
 C        -5.662005766109      3.524312650959      1.488245729792
 C        -2.526312416515      1.393355003682      1.572333533989
 C        -1.908321546520      1.079947000028      0.338977474351
 C        -2.681354979725      1.583262174200     -0.731957150949
 C        -3.767077276087      2.314272174806     -0.167403070540
 C        -4.790172043715      3.110795493131     -0.746665052592
 C        -4.683527386315      2.782144556471      2.084534319683
 C        -3.691999290837      2.170612796803      1.264292988576
 C        -3.045017320073      0.135154664227      3.696225439888
 C        -3.744927907719     -0.848966748854      2.795941789153
 C        -5.138700535304     -0.923131961686      2.554769526740
 C        -5.418108346146     -1.954568302046      1.629545755371
 C        -4.185852828914     -2.605541355306      1.330536823068
 C        -3.862920888839     -3.736329678722      0.532233464105
 C        -2.555224676873     -4.106633140856      0.420586783058
 C        -1.517696116617     -3.392106466890      1.089027706736
 C        -1.788740228876     -2.318522065505      1.887055523150
 C        -3.143349711005     -1.904997460994      2.034663094589
99
[EBIZrMe2AlMe2][B(C6F5)4] isomer 3 backward in benzene
 Zr                -4.02044900   -0.09570100    0.07595800
 C                 -3.24272600   -0.75612900   -2.07792400
 H                 -2.50146100   -1.11477400   -1.33144800
 H                 -3.47518200   -1.68072600   -2.61355200
 H                 -2.62858500   -0.12440500   -2.72388700
 F                  0.67470100   -2.56419300    3.56697200
 C                  1.82277000   -2.11990600    3.04245900
 C                  1.82058400   -1.32979200    1.91337800
 C                  3.03311100   -2.44765800    3.62635500
 C                  2.95202700   -0.80338400    1.31151900
 F                  0.60506900   -1.04988700    1.38935700
 C                  4.19738900   -1.97072100    3.05747400
 F                  3.07219600   -3.21170300    4.71386800
 C                  4.14091900   -1.17405800    1.92012000
 B                  2.75279800    0.05350200   -0.08210700
 F                  5.37015100   -2.28725300    3.60231600
 F                  5.32195800   -0.77835500    1.43641400
 C                  2.22384700   -1.12112500   -1.11814900
 C                  4.12009800    0.80606000   -0.59762900
 C                  1.70686900    1.31897900    0.10260400
 C                  0.95165500   -1.29583200   -1.63220000
 C                  3.10170100   -2.15873600   -1.42108200
 C                  4.65950700    0.76597600   -1.87340900
 C                  4.76062900    1.68058100    0.27212900
 C                  1.28285900    1.88281300    1.29769900
 C                  1.30185400    2.01449500   -1.03190500
 C                  0.57213100   -2.38470500   -2.40393500
 F                 -0.03135700   -0.40068500   -1.40378100
 C                  2.77256600   -3.26114000   -2.18596600
 F                  4.35629400   -2.11002500   -0.95716600
 C                  5.76952600    1.50685900   -2.25482400
 F                  4.12491400   -0.00349400   -2.83197500
 C                  5.86748100    2.43524400   -0.06235600
 F                  4.29773800    1.81468500    1.52491300
 C                  0.49141300    3.02212400    1.37023000
 F                  1.59741900    1.33809000    2.48096900
 C                  0.51103700    3.14714000   -1.00596800
 F                  1.67840100    1.57454100   -2.24013500
 C                  1.48618800   -3.37790400   -2.68441700
 F                 -0.67960500   -2.48454400   -2.86417300
 F                  3.66843500   -4.21148000   -2.44263400
 C                  6.37982400    2.34556600   -1.34473900
 F                  6.24701800    1.42091100   -3.49658200
 F                  6.44164100    3.24616400    0.82621000
 C                  0.09995100    3.65903900    0.21205800
 F                  0.07364100    3.48113100    2.55089900
 F                  0.10999600    3.73246800   -2.13614000
 F                  1.13488500   -4.43276300   -3.41507800
 F                  7.44301400    3.06377600   -1.69605500
 F                 -0.69971200    4.72150900    0.25865600
 C                 -6.07920100    0.73433200   -0.80533200
 H                 -6.33684700    1.66983900   -1.31378600
 H                 -6.94040700    0.06704400   -0.84117800
 Al                -5.10993100    0.13953800   -2.64538500
 C                 -6.26956400   -1.28923800   -3.32079800
 H                 -6.37288600   -2.09967100   -2.59272300
 H                 -7.27470800   -0.92261300   -3.54452800
 H                 -5.87593300   -1.72686800   -4.24168400
 C                 -4.64789900    1.74803300   -3.66566700
 H                 -4.22477500    1.48291900   -4.63824000
 H                 -5.52219300    2.37518600   -3.85985100
 H                 -3.90675200    2.36901200   -3.15543600
 H                 -6.03239400    1.07992600    0.24718000
 H                 -1.33313000   -0.29470100    2.82220900
 H                 -2.05161600    0.95353900    3.81439900
 H                 -6.14822000    4.62124100    0.24505500
 H                 -6.36595800    3.71365000    2.52846800
 H                 -0.94695400    0.38292500    0.38683000
 H                 -2.09045400    1.96728800   -1.44539100
 H                 -4.37545900    3.84031600   -1.27531700
 C                 -2.25641900    0.26007800    2.99522400
 H                 -4.78457400    2.04188900    3.39254300
 H                 -3.02365300   -1.44908500    4.08950600
 H                 -4.18457700   -0.15262500    3.90555500
 H                 -6.12986100   -0.74854700    2.31749900
 H                 -6.49796000   -2.18404500    0.08413400
 H                 -4.67342800   -3.91325000   -1.47078700
 H                 -2.32048800   -4.62900100   -1.62014300
 H                 -0.63562400   -3.82799300   -0.00135600
 H                 -1.25530200   -2.33910300    1.84689900
 C                 -5.45344600    3.85759600    0.56967500
 C                 -5.57768100    3.33524600    1.89083300
 C                 -2.57566600    1.02566400    1.73990800
 C                 -1.83317400    0.98434100    0.53694400
 C                 -2.44896800    1.79873200   -0.44129500
 C                 -3.55931700    2.44390600    0.17881600
 C                 -4.47311300    3.43129500   -0.27751900
 C                 -4.71005800    2.39767300    2.37252200
 C                 -3.65915600    1.94057100    1.52560300
 C                 -3.39456700   -0.69857100    3.38737100
 C                 -4.00747400   -1.37359400    2.18863500
 C                 -5.36733900   -1.31240400    1.79565800
 C                 -5.56285300   -2.04647700    0.60421600
 C                 -4.31909000   -2.65718600    0.26997600
 C                 -3.93626600   -3.55526700   -0.76275200
 C                 -2.63248100   -3.94819200   -0.83881800
 C                 -1.65860400   -3.48465500    0.09428600
 C                 -1.99259200   -2.64590700    1.11845800
 C                 -3.34639600   -2.21991000    1.23745800
99
[EBIZrMe2AlMe2][B(C6F5)4] isomer 4 backward
 Zr        4.586506767837     -0.295039250911      0.809868082534
 C         5.901806784303      1.214274808481     -0.467786795075
 H         6.022154378874      1.404856966761     -1.540835213970
 H         6.380587103899      2.021557108905      0.085284398640
 H         6.562076087609      0.332881044766     -0.348041853046
 F        -5.734518502228      2.353762382636      1.737280074681
 C        -5.190951308638      1.812399717591      0.648944936716
 C        -3.979152759816      1.153460791459      0.709092907777
 C        -5.841316952406      1.911196070806     -0.569362709437
 C        -3.361035529629      0.553128224533     -0.381397110652
 F        -3.382886855158      1.096062801401      1.910790517850
 C        -5.260988780870      1.351099512981     -1.689836739889
 F        -7.006968052521      2.543141306179     -0.658490417017
 C        -4.041522288401      0.696271489200     -1.580639723699
 B        -1.869229848593     -0.103580389518     -0.171382722673
 F        -5.871800188811      1.450883654077     -2.868496875431
 F        -3.546823805680      0.205566299614     -2.723958204841
 C        -0.960160634003      1.235248862728      0.162231429270
 C        -1.349752499255     -0.970187968394     -1.475849198528
 C        -1.799724806096     -1.239261724669      1.025332711330
 C        -0.511916449671      1.636888467791      1.411655127712
 C        -0.759609852518      2.171536754478     -0.848314756800
 C        -0.137211629198     -0.861885080930     -2.129116366694
 C        -2.138699343195     -2.026313201193     -1.922713193651
 C        -2.869164181419     -1.868375987234      1.646886281942
 C        -0.560299799566     -1.753813742853      1.374274783798
 C         0.093649321507      2.863986338880      1.646089017798
 F        -0.626011185939      0.840744646165      2.486293093674
 C        -0.125973500978      3.388154774005     -0.666798559104
 F        -1.201288293666      1.908970593281     -2.082090026622
 C         0.268373986016     -1.697540718540     -3.158999568304
 F         0.765627402847      0.081885763511     -1.783579762071
 C        -1.783527279778     -2.882999342104     -2.948052085394
 F        -3.323429168827     -2.246235284636     -1.343247704795
 C        -2.720040089918     -2.900705970279      2.566795002033
 F        -4.127544253185     -1.516388127715      1.386037277602
 C        -0.364182427123     -2.783859550807      2.269639927669
 F         0.558214330823     -1.236248277681      0.812891467845
 C         0.296114270141      3.744338372018      0.603656683445
 F         0.517872172035      3.194281580476      2.871225870943
 F         0.060707222701      4.226658913087     -1.683245589171
 C        -0.560498570493     -2.717484275647     -3.577124965992
 F         1.465761122172     -1.527067614967     -3.733128099291
 F        -2.592807225246     -3.865440912239     -3.331762634486
 C        -1.459070750701     -3.366333569314      2.881722795584
 F        -3.784035100795     -3.456293248234      3.136740408699
 F         0.872456608495     -3.236041107660      2.539968871283
 F         0.890266275049      4.915568565498      0.815943418123
 F        -0.189031639110     -3.531473277150     -4.559222338742
 F        -1.293878020746     -4.359471849138      3.749820884329
 C         2.676392162877      1.055931899129      0.574672593537
 H         1.887999615039      1.104824923210     -0.187635253302
 H         2.538665615512      1.880684170958      1.272598710731
 H         2.334141971721      0.161975851042      1.139444157599
 Al        3.922534662592      2.082978300473     -0.822978916842
 C         4.146252060669      3.878893975934     -0.078783226737
 H         3.230848938433      4.469945788905     -0.161925675687
 H         4.415321295737      3.848265541785      0.981763493098
 H         4.929658913222      4.436256507627     -0.599324320819
 C         3.331233584279      1.736514488833     -2.654731460149
 H         4.098700185002      1.991464870310     -3.391261025133
 H         3.012550870531      0.709295814673     -2.838257393235
 H         2.463793068799      2.367275364845     -2.873651956556
 H         4.153057452567     -3.822588980333      2.372266582889
 H         5.562668262687     -4.474305641351      1.570706855139
 H         7.207986942201     -0.894376329547     -3.623156762216
 H         8.588498974180     -1.990230619395     -1.896575650918
 H         2.484681671860     -2.602375979516      0.825626154487
 H         2.554819200673     -1.239148639887     -1.476303428701
 H         4.771611054038     -0.649152571596     -3.343472709025
 C         5.068772758399     -3.540771133967      1.851786498865
 H         7.576848132762     -2.925581538408      0.139123964094
 H         5.995988604276     -3.161904811883      3.778811039599
 H         7.010605576700     -2.753652298881      2.412486499928
 H         7.402054487930     -0.215720916303      2.217848898208
 H         6.000521097493      2.041458137305      2.583454047872
 H         3.286148262002      2.525974194248      3.644560390765
 H         1.231047176251      1.366113845578      4.333987639883
 H         1.075553383898     -1.093401295627      4.291995290943
 H         2.997679912002     -2.479913457086      3.676554004174
 C         6.725911630640     -1.256771036331     -2.724419139304
 C         7.523644758962     -1.893348769923     -1.728409084683
 C         4.684629747989     -2.768283701692      0.620234338564
 C         3.372791958172     -2.394196632170      0.243574770863
 C         3.405988262924     -1.650769823645     -0.957799947341
 C         4.761334610782     -1.622714850254     -1.400848526724
 C         5.376844157137     -1.117546875451     -2.578188785079
 C         6.969441583544     -2.404376215968     -0.590499107411
 C         5.560948402244     -2.294301698376     -0.408084315294
 C         5.982778275865     -2.721238719466      2.778713050582
 C         5.564418433642     -1.277444912506      2.854857798315
 C         6.377156453300     -0.154984528094      2.560165759402
 C         5.637206617843      1.035799257415      2.727223573982
 C         4.350570626117      0.673510724428      3.222762679864
 C         3.234320446716      1.443842706408      3.644253530664
 C         2.096131984464      0.796416274580      4.025030748246
 C         2.008750636299     -0.625224607294      4.005282420653
 C         3.073179260376     -1.401626273030      3.648689338569
 C         4.289618518523     -0.763650159203      3.268652167743
99
[EBIZrMe2AlMe2][B(C6F5)4] isomer 4 backward in benzene
 Zr                 3.91122700    0.34105400    0.07876100
 C                  4.88007600    1.60149100   -1.69343400
 H                  4.85830100    1.53519800   -2.78805900
 H                  5.34940500    2.54392400   -1.41280600
 H                  5.62804100    0.81611400   -1.46512200
 F                 -6.51755700    2.36533400    1.77643000
 C                 -6.05152100    1.61654500    0.77677200
 C                 -4.77907400    1.08272600    0.81928500
 C                 -6.84773800    1.36924900   -0.32775900
 C                 -4.23311600    0.28249400   -0.17738000
 F                 -4.04594400    1.36427300    1.90839300
 C                 -6.34772800    0.59743500   -1.35638100
 F                 -8.07630900    1.87432000   -0.39784700
 C                 -5.06253000    0.07979800   -1.26926900
 B                 -2.66347400   -0.18965700   -0.03266200
 F                 -7.10092600    0.36192100   -2.43064100
 F                 -4.66020000   -0.63759500   -2.32692900
 C                 -1.86935500    1.25333400   -0.15169400
 C                 -2.21397200   -1.30612500   -1.16051100
 C                 -2.33449500   -0.98969900    1.37239300
 C                 -1.30781000    1.97620200    0.89015100
 C                 -1.89965300    1.92884400   -1.36791600
 C                 -1.10261900   -1.26784800   -1.98166500
 C                 -2.93124800   -2.49581200   -1.23548100
 C                 -3.24904700   -1.52443000    2.26717900
 C                 -1.01346900   -1.30723300    1.65418100
 C                 -0.80867500    3.26319500    0.74259900
 F                 -1.20046600    1.45938200    2.12369500
 C                 -1.38400800    3.19634200   -1.56717200
 F                 -2.46471300    1.34207200   -2.43007300
 C                 -0.73163600   -2.29821200   -2.83309100
 F                 -0.27725500   -0.20173300   -1.99505900
 C                 -2.60651600   -3.54815500   -2.07005000
 F                 -4.01414200   -2.65665700   -0.46419400
 C                 -2.88343500   -2.28193600    3.37346600
 F                 -4.56315500   -1.34472100    2.10937900
 C                 -0.60414900   -2.06355200    2.73231200
 F                 -0.03516600   -0.86383500    0.83391700
 C                 -0.84056900    3.87845000   -0.49138000
 F                 -0.26643600    3.90763400    1.78054500
 F                 -1.42591500    3.77674300   -2.76506400
 C                 -1.48917600   -3.44951200   -2.88174300
 F                  0.36335300   -2.18431800   -3.59234300
 F                 -3.34661000   -4.65462600   -2.09878500
 C                 -1.55210400   -2.55673200    3.61031500
 F                 -3.80973000   -2.75959400    4.20136300
 F                  0.69389900   -2.33721800    2.92919100
 F                 -0.35701800    5.10839700   -0.64508300
 F                 -1.14944100   -4.45015100   -3.68862400
 F                 -1.18267600   -3.28863700    4.65758700
 C                  1.84046500    1.44907400   -0.17213200
 H                  0.96961200    1.22996100   -0.80235900
 H                  1.68869300    2.41054200    0.31757500
 H                  1.68587000    0.70902900    0.64182700
 Al                 2.80845000    2.20943300   -1.92437000
 C                  2.91001400    4.14509100   -1.64451600
 H                  1.92946200    4.62065200   -1.72651200
 H                  3.30845100    4.38864200   -0.65459000
 H                  3.55715500    4.62218000   -2.38542500
 C                  2.00619000    1.40515200   -3.51957700
 H                  2.63400800    1.54247100   -4.40461300
 H                  1.78780900    0.34044600   -3.42204500
 H                  1.05101900    1.89708300   -3.72949000
 H                  4.01346000   -2.72781400    2.45032000
 H                  5.36793000   -3.46087000    1.62467500
 H                  6.00961200   -1.10852300   -4.42465500
 H                  7.69199100   -1.66186600   -2.70667200
 H                  2.05763400   -2.02598900    0.92090900
 H                  1.70892700   -1.24670300   -1.61629000
 H                  3.61462000   -0.97259200   -3.86950000
 C                  4.82626300   -2.52082600    1.75364400
 H                  7.03302500   -2.15511100   -0.38996500
 H                  5.94241600   -1.63326200    3.39043200
 H                  6.74010200   -1.50240600    1.83846100
 H                  6.85876700    0.93300700    1.00656000
 H                  5.30553500    3.11864600    1.03932500
 H                  2.71250700    3.67319900    2.33854600
 H                  0.88234200    2.58943700    3.57681900
 H                  0.96724200    0.19243500    4.14403300
 H                  2.92120600   -1.17988500    3.58880700
 C                  5.67838200   -1.28122500   -3.40886300
 C                  6.65077700   -1.60491000   -2.41692500
 C                  4.22007800   -2.09117800    0.44613700
 C                  2.84188600   -1.90367700    0.18562400
 C                  2.65379700   -1.46756600   -1.14581900
 C                  3.93475000   -1.45716300   -1.77352600
 C                  4.34960500   -1.20468900   -3.10958200
 C                  6.29254700   -1.86857300   -1.12635700
 C                  4.91193900   -1.81809700   -0.77793200
 C                  5.76639500   -1.44775200    2.32817000
 C                  5.22527900   -0.05738100    2.12973400
 C                  5.88345700    1.00972400    1.46968100
 C                  5.05916100    2.15633200    1.46068900
 C                  3.88470300    1.84366600    2.20602400
 C                  2.76199500    2.62178900    2.59537800
 C                  1.75011600    2.01637600    3.28083200
 C                  1.80123700    0.63117600    3.61098200
 C                  2.88070500   -0.14083300    3.29087500
 C                  3.96899100    0.45973500    2.59319000
99
[EBIZrMe2AlMe2][B(C6F5)4] isomer 5 backward
 Zr       -4.888432479441      0.024174438965     -0.034330286642
 C        -5.191003817427      2.122863047420      0.975194137910
 H        -5.146007498856      2.416756036010      2.026952944568
 H        -5.184521599286      3.017223910383      0.352680616123
 H        -6.228175553925      1.733908428954      0.903629667702
 F         0.012175571901      1.721813071896     -4.099302403752
 C         1.079578180196      1.101510465407     -3.581604889682
 C         1.097299497835      0.712585262502     -2.257832691232
 C         2.185063996408      0.843847158010     -4.372999923150
 C         2.151269921485      0.053928023594     -1.641705538282
 F        -0.008056742306      1.010085815459     -1.540202465466
 C         3.273835061930      0.210093208399     -3.807922496094
 F         2.196844047445      1.206278579498     -5.651113187384
 C         3.245329355882     -0.159202979887     -2.467865184419
 B         2.054963883031     -0.235146301396     -0.021154891360
 F         4.348883053148     -0.032758627935     -4.551461167942
 F         4.358855829850     -0.734682186613     -2.011698734891
 C         2.017728469855      1.292943132394      0.596059642723
 C         3.293568473198     -1.145534591858      0.564964601805
 C         0.748467627204     -1.161668343270      0.403450611399
 C         0.942194159237      1.944650907481      1.166798985091
 C         3.143531708265      2.095064714371      0.435860556469
 C         4.090070077868     -0.860139923022      1.663089622712
 C         3.511571055647     -2.398528261196      0.003899787503
 C        -0.014299133494     -1.958443232098     -0.436926095937
 C         0.469887683839     -1.323055956757      1.758798424352
 C         0.968998085190      3.260500306963      1.601701682848
 F        -0.242531363075      1.311752398115      1.343863514388
 C         3.221165079074      3.413283541879      0.844536165689
 F         4.236011818859      1.578401975234     -0.136298823535
 C         5.057816594920     -1.730065421893      2.147794764125
 F         3.962223784009      0.290013591622      2.336025701000
 C         4.461683651940     -3.295155552246      0.450399447344
 F         2.766769444640     -2.783203351033     -1.045321116308
 C        -0.986121332964     -2.839363341250      0.022551603394
 F         0.137469534740     -1.920313892239     -1.767827934570
 C        -0.503002485846     -2.170888882292      2.258151705163
 F         1.169188508650     -0.628169044514      2.659359891181
 C         2.118458036610      4.005632825082      1.438049164883
 F        -0.110508761749      3.807573213234      2.168561800101
 F         4.334550081771      4.119140754629      0.674161039058
 C         5.247371368563     -2.953981602463      1.538153816916
 F         5.797936281346     -1.397756038028      3.203369369769
 F         4.626308850950     -4.475995298658     -0.142962299742
 C        -1.235356292833     -2.945606495504      1.374545806388
 F        -1.712332046082     -3.570945871895     -0.832386418698
 F        -0.747234112650     -2.254222649665      3.565003863167
 F         2.166250457981      5.270467643055      1.841064164662
 F         6.167128154818     -3.798651030434      1.992997441927
 F        -2.186978833138     -3.767937406805      1.823650767980
 C        -2.556205765482      0.090044720795      0.156931390349
 H        -2.810959382881     -0.805565923626     -0.449970666796
 H        -1.838391808184      0.591597426896     -0.495050556109
 H        -2.009739670801     -0.332597393890      1.001923510586
 Al       -2.950566082084      1.940925075717      1.181291909468
 C        -2.365257832887      3.393557340461      0.011303082988
 H        -1.310421202561      3.273164371351     -0.249857469752
 H        -2.929807502117      3.404352280206     -0.926059050132
 H        -2.470555531105      4.376357959575      0.475657004876
 C        -2.690038904213      1.674774892981      3.105868395877
 H        -1.686624030545      1.986188328259      3.399447440706
 H        -3.397171850395      2.252810660106      3.707166774678
 H        -2.794127758178      0.624603733790      3.395839138133
 H        -6.171471403060     -3.434482493469     -1.170737097016
 H        -7.730589557438     -3.260227865290     -0.400143637901
 H        -7.474842095224      1.405480006598      4.203283494506
 H        -9.199422784505      0.885687918898      2.516773230061
 H        -4.167309984567     -3.020510599343      0.395081116615
 H        -3.599279709662     -1.506949278414      2.523158787985
 H        -5.234414927596      0.381010086550      4.092823417161
 C        -6.855385117492     -2.701535436231     -0.741463087131
 H        -8.764975275865     -0.704874271946      0.696440600238
 H        -7.479692030208     -2.184972840221     -2.754649417984
 H        -8.199903059275     -1.184176153841     -1.513908467445
 H        -7.355281797791      1.241727529529     -1.555334959385
 H        -5.064932355350      2.539226681728     -2.067993350434
 H        -2.424440206927      1.596941126832     -3.003012472733
 H        -1.173686095876     -0.445377571125     -3.550855869954
 H        -2.199863539161     -2.669730392294     -3.346217039575
 H        -4.545462088770     -2.940244400293     -2.670217574247
 C        -7.229478088486      0.720760646624      3.401872368693
 C        -8.226477538804      0.419954694216      2.427611638514
 C        -6.164978198104     -2.054728933604      0.428479023204
 C        -4.844989471299     -2.320108958744      0.868197517946
 C        -4.529038983547     -1.503260064348      1.974679546389
 C        -5.696439880272     -0.753961728570      2.298779686873
 C        -5.989692535223      0.155132144686      3.350475846293
 C        -7.987192142958     -0.454552192646      1.407118588995
 C        -6.709312240571     -1.080473330947      1.326682208195
 C        -7.271571226688     -1.675689030442     -1.810200311426
 C        -6.228790090760     -0.609969176598     -2.014392110732
 C        -6.422402663626      0.784990832050     -1.859464686900
 C        -5.213614267400      1.471648042912     -2.101989470545
 C        -4.244830806329      0.504767168146     -2.501740480501
 C        -2.895633539426      0.624368799785     -2.929624878896
 C        -2.203918643460     -0.511536463098     -3.229183936637
 C        -2.800320192423     -1.799954794709     -3.115716001027
 C        -4.098429375836     -1.955743777157     -2.722503616541
 C        -4.866102689799     -0.792728025450     -2.423299038779
99
[EBIZrMe2AlMe2][B(C6F5)4] isomer 5 backward in benzene
 Zr                -4.16843900    0.17233700    0.13798300
 C                 -4.49584700   -0.47832600    2.38498400
 H                 -4.51281000   -1.46925200    2.84790500
 H                 -4.48573400    0.28004700    3.16782800
 H                 -5.51975100   -0.42609600    1.95908200
 F                  0.89764600    4.28941700    1.21444300
 C                  1.95097400    3.65497000    0.68822300
 C                  1.93675400    2.28654000    0.50985100
 C                  3.07614300    4.36992600    0.31792500
 C                  2.98009900    1.55183900   -0.03675000
 F                  0.81700200    1.64902500    0.90649400
 C                  4.15263700    3.68869300   -0.21227600
 F                  3.11886200    5.68925400    0.47763900
 C                  4.09318300    2.30922900   -0.36821200
 B                  2.84601300   -0.09119200   -0.06564400
 F                  5.24809800    4.36086800   -0.56073200
 F                  5.20043400    1.74326400   -0.85848000
 C                  2.79626200   -0.45479500    1.54097900
 C                  4.07451500   -0.84140800   -0.86572100
 C                  1.53126500   -0.62811500   -0.91538000
 C                  1.70250300   -0.88411900    2.26903800
 C                  3.92423300   -0.19550000    2.31196500
 C                  4.84367900   -1.89996600   -0.40844300
 C                  4.30910700   -0.49067300   -2.19016900
 C                  0.78496800    0.09250900   -1.83539000
 C                  1.22099200   -1.98418900   -0.85951700
 C                  1.71767700   -1.09735100    3.63924600
 F                  0.52012700   -1.13125500    1.66640200
 C                  3.98914700   -0.38418000    3.67906200
 F                  5.03542700    0.25509800    1.71485200
 C                  5.79945100   -2.53951400   -1.18644900
 F                  4.70089500   -2.38151300    0.83348800
 C                  5.24867800   -1.09631300   -3.00005200
 F                  3.59384200    0.50341200   -2.74113400
 C                 -0.20126500   -0.47794500   -2.63092000
 F                  0.97434100    1.40727300   -2.01353400
 C                  0.23522500   -2.58950500   -1.61729700
 F                  1.90508100   -2.78003700   -0.03028000
 C                  2.87041700   -0.84328500    4.35320600
 F                  0.62615600   -1.53903500    4.26845800
 F                  5.10800700   -0.12953000    4.35461600
 C                  6.00618600   -2.13583700   -2.48941200
 F                  6.51343500   -3.54858000   -0.68741700
 F                  5.43056600   -0.69903900   -4.25970800
 C                 -0.48135400   -1.82367800   -2.52093700
 F                 -0.90649600    0.26594600   -3.49035000
 F                 -0.03253100   -3.88905500   -1.49499200
 F                  2.90681400   -1.03501200    5.66852900
 F                  6.91594600   -2.74101500   -3.24818400
 F                 -1.44423100   -2.37598900   -3.26143900
 C                 -1.83262600   -0.09325400    0.25717900
 H                 -2.06228900    0.36469500   -0.72876300
 H                 -1.09287000    0.60556900    0.65254600
 H                 -1.31839300   -1.01834200   -0.01058000
 Al                -2.30412600   -0.77402900    2.24503500
 C                 -1.62490600    0.57970100    3.48492400
 H                 -0.56342600    0.76907000    3.30305200
 H                 -2.14919400    1.53199100    3.35935500
 H                 -1.72586900    0.27902200    4.53006600
 C                 -2.06565300   -2.72022300    2.29141100
 H                 -1.03295100   -2.98250300    2.52554400
 H                 -2.70033500   -3.19000900    3.04814100
 H                 -2.30633400   -3.18544200    1.33066000
 H                 -5.39238900    0.78307500   -3.47142800
 H                 -6.98046700    0.10988000   -3.18798500
 H                 -6.92616800   -3.67187100    2.16928500
 H                 -8.57344000   -2.01562500    1.37434400
 H                 -3.45713500   -0.77092100   -2.79083600
 H                 -2.97741500   -2.64782700   -0.94317900
 H                 -4.68505500   -3.82851400    1.15757600
 C                 -6.09487800    0.50534200   -2.68487000
 H                 -8.06096300   -0.49901300   -0.48846800
 H                 -6.63613300    2.59858100   -2.50713800
 H                 -7.41717100    1.56744600   -1.33035600
 H                 -6.58203900    1.95631800    1.07097800
 H                 -4.28186900    2.58503300    2.29607000
 H                 -1.60609200    3.26745500    1.24551100
 H                 -0.32540700    3.44374800   -0.84853200
 H                 -1.34812900    2.92335400   -3.02206700
 H                 -3.71439000    2.28897600   -3.20451200
 C                 -6.64563800   -3.00305300    1.36597700
 C                 -7.59855900   -2.04697200    0.90541400
 C                 -5.45367800   -0.56845800   -1.84832900
 C                 -4.15193100   -1.09718900   -2.02636900
 C                 -3.88294000   -2.06797900   -1.03722300
 C                 -5.06497300   -2.22024800   -0.25588900
 C                 -5.40433300   -3.09804900    0.80896000
 C                 -7.31550800   -1.19350600   -0.12182700
 C                 -6.03560200   -1.27321700   -0.74445200
 C                 -6.47364700    1.74077000   -1.85012900
 C                 -5.42944100    2.07086000   -0.81792000
 C                 -5.63563500    2.14737600    0.58163800
 C                 -4.42146500    2.45101400    1.23492300
 C                 -3.43348600    2.65504300    0.22743400
 C                 -2.07080900    3.05174100    0.29112000
 C                 -1.36432700    3.14429600   -0.87131400
 C                 -1.95816100    2.84785700   -2.13193900
 C                 -3.26833600    2.47832500   -2.23648400
 C                 -4.05066800    2.39324000   -1.04790700
99
[EBIZrMe2AlMe2][B(C6F5)4] isomer 6 forward
 Zr        4.420846633530     -0.721363275472     -0.486089655297
 C         5.439390413590      0.044798728037      1.510903336783
 H         6.020803899426      0.944473789856      1.737538685123
 H         5.194879227167     -0.464483188313      2.444919175882
 H         6.207783738977     -0.599219417371      1.041648617657
 F        -5.522027039076      3.390839528814      0.999139802923
 C        -5.131295889848      2.391121654183      0.211622278187
 C        -3.993702261898      1.662008688564      0.495824509502
 C        -5.868531351226      2.073174175853     -0.916331008224
 C        -3.534059484508      0.598052774756     -0.272362887514
 F        -3.309471188267      2.018320008483      1.593815474020
 C        -5.445492352938      1.038925690020     -1.726605721083
 F        -6.965777561232      2.759997446377     -1.217166442390
 C        -4.295171935221      0.333251473735     -1.400107578495
 B        -2.104411017363     -0.104534897118      0.146256844702
 F        -6.139005113237      0.731951947405     -2.821234467786
 F        -3.953905369567     -0.636118419365     -2.260264999805
 C        -1.044373238156      1.136923523552     -0.120815407399
 C        -1.784307695470     -1.467006661061     -0.730378642823
 C        -2.070517149894     -0.658036390157      1.699278850794
 C        -0.440708464850      1.931863476418      0.843174493938
 C        -0.863586532656      1.583216002605     -1.426405399036
 C        -0.654796408125     -1.764977859059     -1.470318880115
 C        -2.717392500456     -2.499687381131     -0.684041404984
 C        -3.155116555198     -0.830330686301      2.547982908942
 C        -0.870336881295     -1.116198684218      2.219237060483
 C         0.307426099235      3.064820578705      0.543582897067
 F        -0.530983258654      1.639618508784      2.144816084462
 C        -0.126285504996      2.700483689855     -1.769451813977
 F        -1.439367129863      0.920471933681     -2.435841754950
 C        -0.476599208591     -2.955672693525     -2.159048732995
 F         0.375983283879     -0.895800977380     -1.570457437049
 C        -2.578286248239     -3.707755428085     -1.341364109547
 F        -3.843143036656     -2.329559038786      0.014864133672
 C        -3.048516023954     -1.373954888924      3.822592345904
 F        -4.388144113763     -0.480095642838      2.178861830790
 C        -0.712652846152     -1.660271496939      3.476250827017
 F         0.255916265918     -1.026035922322      1.469967995788
 C         0.470877697144      3.451096121206     -0.771300813904
 F         0.906218133757      3.759327042765      1.513843204486
 F         0.010528125275      3.068082845108     -3.046874268198
 C        -1.440668765421     -3.939187040959     -2.095791396585
 F         0.632899069171     -3.158935487088     -2.885367859536
 F        -3.518712212329     -4.643363194058     -1.264367336801
 C        -1.819737473472     -1.791070226906      4.294574010332
 F        -4.124593034826     -1.505483249043      4.591974700990
 F         0.489122401515     -2.064976854571      3.905299369646
 F         1.216893946184      4.512025235575     -1.081195648529
 F        -1.277727542385     -5.087145563465     -2.744849033716
 F        -1.700162727637     -2.316097939923      5.509148392258
 Al        3.708544021164      1.394258726456      1.470596093024
 C         2.704204290271      0.991054488175      3.093404009527
 H         3.337490156645      1.039371672796      3.983494032350
 H         1.896471241361      1.713911614695      3.233933585921
 H         2.244968133733      0.000425691318      3.062555747057
 C         4.413498138084      3.180321622357      1.060014297815
 H         5.285252632397      3.179082513953      0.400972758062
 H         3.653070329438      3.820310313001      0.602770831672
 H         4.713856096446      3.675487662152      1.987864792932
 C         2.539114583509      0.632384585175     -0.141601812412
 H         2.371313138823      1.693512452645     -0.360987201202
 H         2.393769269112      0.207993065836     -1.154451388407
 H         1.689821666122      0.250149573693      0.422668754254
 H         4.576919970094     -2.575045711818     -3.797670392961
 H         6.317527472581     -2.542453274198     -3.975665295985
 H         2.426723956713      3.249925934145     -3.136727367517
 H         1.662164335676      1.200944666401     -4.270735265917
 H         7.376051662967     -0.974492134307     -1.486811648462
 H         6.696209614479      1.536862411441     -0.861977535762
 H         4.473137601165      3.269109689111     -1.774439501587
 C         5.508909460924     -2.412627583422     -3.253413712051
 H         2.992989309592     -0.865919379849     -4.205694283876
 H         5.480712420924     -4.451750442588     -2.497001356292
 H         6.635222823623     -3.404109209981     -1.696327812382
 H         2.767873167609     -2.717472404706     -2.199680228633
 H         1.629484489037     -2.183976456855      0.143481742666
 H         2.613702789358     -2.358416620700      2.907368277971
 H         4.617007723713     -2.910491605621      4.239565869912
 H         6.734368960963     -3.557594531583      3.149864534849
 H         6.920393647344     -3.714121245287      0.705706824134
 C         3.020302323126      2.350718207091     -3.037702861327
 C         2.588715358673      1.168456569496     -3.711875019874
 C         5.515889669358     -1.012639501372     -2.701051036931
 C         6.493185839382     -0.456394786826     -1.838333614053
 C         6.129809020082      0.865131005385     -1.487867135635
 C         4.930433307126      1.180630432845     -2.187847724846
 C         4.157296748086      2.369927945985     -2.286671543583
 C         3.318295547107      0.016933516670     -3.668937924916
 C         4.534004629389      0.004906762081     -2.921443529632
 C         5.627387784901     -3.438081409080     -2.117197835243
 C         4.629000763696     -3.121722023824     -1.037558869064
 C         3.266600369026     -2.776078454942     -1.242334776739
 C         2.656278994405     -2.478268127358     -0.007231845720
 C         3.626484205088     -2.692082289286      1.013971486765
 C         3.548438886249     -2.625725059589      2.430946500247
 C         4.660207527371     -2.934429760695      3.158380573063
 C         5.883575878987     -3.311186735811      2.527468238971
 C         5.996458089806     -3.391471070146      1.170194666702
 C         4.853721426925     -3.094981833020      0.373964512504
99
[EBIZrMe2AlMe2][B(C6F5)4] isomer 6 forward in benzene
 Zr                 4.00885300   -0.14324800   -0.04387300
 C                  4.66772600    0.35627800   -2.26932400
 H                  5.08206000   -0.25552400   -3.07813100
 H                  4.41321200    1.34025200   -2.66760400
 H                  5.57201600    0.53241600   -1.65515200
 F                 -6.57073000   -2.01354900   -2.06136700
 C                 -5.97829900   -1.68328500   -0.91393500
 C                 -4.78600200   -0.98740600   -0.90191600
 C                 -6.55847600   -2.04446900    0.28933800
 C                 -4.11905500   -0.59689400    0.25380300
 F                 -4.26259100   -0.67454600   -2.09739900
 C                 -5.92813700   -1.70083800    1.46735000
 F                 -7.70492800   -2.71888200    0.30821800
 C                 -4.73065500   -0.99938100    1.43064600
 B                 -2.65071000    0.13612500    0.10103700
 F                 -6.46998900   -2.05375000    2.63340300
 F                 -4.18752000   -0.73360900    2.62724700
 C                 -1.74368200   -1.08420700   -0.54654300
 C                 -2.07890000    0.72380200    1.53305000
 C                 -2.67846000    1.48532600   -0.84605700
 C                 -1.34793400   -1.20448900   -1.87116100
 C                 -1.49509700   -2.21123100    0.22988700
 C                 -0.84680100    0.49276600    2.11800200
 C                 -2.86724600    1.64312400    2.21880200
 C                 -3.79757300    2.18100800   -1.27833200
 C                 -1.47414300    2.08942100   -1.17654900
 C                 -0.73038900   -2.33820900   -2.38591200
 F                 -1.53751700   -0.21213200   -2.74835400
 C                 -0.87821500   -3.35579800   -0.23772300
 F                 -1.88239500   -2.22648700    1.51175200
 C                 -0.43686100    1.07895300    3.30667400
 F                  0.05868500   -0.33114400    1.55181800
 C                 -2.49968000    2.25735800    3.40052500
 F                 -4.07529600    1.95763000    1.73571700
 C                 -3.72844500    3.35667900   -2.01486900
 F                 -5.03336700    1.75305700   -1.00160000
 C                 -1.35427900    3.25362600   -1.90613400
 F                 -0.31446300    1.51682900   -0.78048900
 C                 -0.48869300   -3.42063500   -1.56430700
 F                 -0.34178600   -2.37903300   -3.66222200
 F                 -0.66633800   -4.39972700    0.56781000
 C                 -1.26525000    1.96938400    3.95596100
 F                  0.76325000    0.79000500    3.82517300
 F                 -3.31334300    3.11662100    4.00989400
 C                 -2.50020500    3.89826900   -2.33486800
 F                 -4.84099100    3.97355200   -2.40845500
 F                 -0.15330900    3.76520000   -2.19529300
 F                  0.13201900   -4.50317300   -2.03222600
 F                 -0.88312900    2.54285600    5.09315000
 F                 -2.41661900    5.02505300   -3.03592300
 Al                 2.78507400   -0.64932400   -2.69238200
 C                  1.67034900    0.68296600   -3.58630200
 H                  2.19515200    1.13798100   -4.43099000
 H                  0.75959500    0.22528900   -3.98080800
 H                  1.36295700    1.48558900   -2.91214800
 C                  3.22082900   -2.37998500   -3.51316000
 H                  4.15277800   -2.82181400   -3.15206800
 H                  2.42501800   -3.11522000   -3.36106100
 H                  3.32289000   -2.25229200   -4.59470100
 C                  1.90816800   -0.92285400   -0.76220900
 H                  1.60928000   -1.89549000   -1.16948200
 H                  1.94642400   -1.17429700    0.31576500
 H                  1.07000200   -0.23237900   -0.84295700
 H                  4.81065000   -0.62100500    3.64367400
 H                  6.53500000   -0.84295600    3.44678900
 H                  1.73964900   -4.79480500    0.16386500
 H                  1.43694900   -3.77973800    2.38991500
 H                  7.05759800   -0.70294600    0.37216100
 H                  5.93650700   -2.31368900   -1.44525600
 H                  3.59179600   -4.12262100   -1.30655900
 C                  5.63689300   -0.47788100    2.94517400
 H                  3.05212100   -2.15316100    3.28010400
 H                  5.82150600    1.61171200    3.51775400
 H                  6.71416800    1.18135800    2.07231700
 H                  2.86730900    0.54334900    2.76396400
 H                  1.41103000    1.56023700    0.78010900
 H                  2.10420000    3.27944500   -1.50283500
 H                  4.01190400    4.39404900   -2.60348500
 H                  6.30733100    4.14559300   -1.73529000
 H                  6.77865100    2.81668000    0.27722800
 C                  2.44535000   -4.04252300    0.49118800
 C                  2.28074700   -3.46746300    1.78793200
 C                  5.37003000   -1.27807700    1.69870900
 C                  6.14919300   -1.27437700    0.51468400
 C                  5.55056600   -2.10926700   -0.45863500
 C                  4.40181300   -2.70562200    0.13525700
 C                  3.47305800   -3.67866100   -0.32688700
 C                  3.16739100   -2.55579800    2.28110200
 C                  4.27434700   -2.16920200    1.46727800
 C                  5.77607200    1.01250400    2.60599700
 C                  4.62752700    1.44966100    1.73833500
 C                  3.25935400    1.12788900    1.94339500
 C                  2.48022900    1.65089600    0.89075700
 C                  3.35374400    2.37176700    0.02620300
 C                  3.11393300    3.15977800   -1.13123400
 C                  4.17401000    3.77307300   -1.73193600
 C                  5.50160700    3.63150400   -1.22719700
 C                  5.77161000    2.88817700   -0.11535800
 C                  4.68942300    2.24793500    0.55348400
99
[EBIZrMe2AlMe2][B(C6F5)4] isomer 7 forward
 Zr        4.665974834134     -0.414200569401      0.642022026207
 C         5.903750340382      1.201674543559     -0.576796172273
 H         5.897909108934      1.119829196984     -1.664575064531
 H         6.389350227442      2.142717469517     -0.295491461383
 H         6.660086617626      0.465427914412     -0.244332564387
 F        -5.514159117054      2.822431393891      1.362757024867
 C        -5.008610957177      2.161479423680      0.323194087042
 C        -3.833764822652      1.445303766833      0.435837380721
 C        -5.662949852542      2.189716344319     -0.896781719447
 C        -3.257080279415      0.721663897296     -0.601389890606
 F        -3.233510262714      1.456329049924      1.637018491497
 C        -5.122988087326      1.504297111417     -1.966497441112
 F        -6.794002766583      2.873502405231     -1.035894034043
 C        -3.939137839939      0.796819697422     -1.805602554862
 B        -1.798689701806      0.009865263769     -0.337435517868
 F        -5.737417328795      1.534736377835     -3.147208032759
 F        -3.480761388475      0.183889107515     -2.904324535420
 C        -0.828900397985      1.325668135649     -0.107986011212
 C        -1.318166039420     -0.970339720315     -1.575807002814
 C        -1.793930358037     -1.040239276364      0.938423167729
 C        -0.327894165628      1.789619846396      1.097255480388
 C        -0.615086514603      2.180129327397     -1.186801482652
 C        -0.109307645575     -0.960051776880     -2.246336231382
 C        -2.151610431775     -2.027068927168     -1.931831160571
 C        -2.902963615997     -1.552640244578      1.597704209576
 C        -0.592580472895     -1.617997369502      1.322588226983
 C         0.344526966984      2.997635266063      1.228156227725
 F        -0.426993169035      1.066636262607      2.223845511775
 C         0.074185946969      3.375759778181     -1.107860430304
 F        -1.097683101342      1.849446131213     -2.388458827306
 C         0.254421108267     -1.896280739947     -3.203044821098
 F         0.833320657045     -0.022597127176     -1.991929985721
 C        -1.839640053481     -2.978939009393     -2.884412290268
 F        -3.340529873535     -2.149978842298     -1.332852245083
 C        -2.825246089839     -2.532119448291      2.581603792048
 F        -4.135878092975     -1.135450375458      1.311067115261
 C        -0.468317938164     -2.602529668714      2.280339602210
 F         0.558685218178     -1.221034097400      0.731897088561
 C         0.562785144128      3.790943228904      0.120629529124
 F         0.853445945354      3.366337448812      2.410821031325
 F         0.260265668031      4.136216325864     -2.182734282413
 C        -0.616342941474     -2.914571917271     -3.530474843197
 F         1.451690749313     -1.824037206605     -3.795819397855
 F        -2.690209088411     -3.956121624274     -3.181542331414
 C        -1.599971031101     -3.065565884343      2.926568917605
 F        -3.924821452134     -2.973688908406      3.183159198234
 F         0.730693110315     -3.126683494814      2.579862751090
 F         1.239513331925      4.932455625731      0.226705827224
 F        -0.283590312915     -3.821341882182     -4.442547931187
 F        -1.503293585127     -4.011899449476      3.855151996997
 C         2.724427901318      0.894972141342      0.556650232651
 H         2.009383233923      0.829354842659     -0.265022507933
 H         2.448405582444      1.728533732009      1.210239924710
 H         2.444038797729      0.044013561599      1.208473463263
 Al        4.046719258547      2.328260553646     -0.306647133756
 C         4.432816993147      3.745745050777      0.996009533155
 H         3.518711376399      4.112753232767      1.472234317303
 H         5.118531185808      3.444391264844      1.791854882022
 H         4.882837953082      4.605943922987      0.492285916544
 C         3.384715506222      2.696971494349     -2.110295767236
 H         4.190884757873      2.708129916482     -2.849399016708
 H         2.646799763410      1.961137082622     -2.440692353441
 H         2.901661164575      3.676718604613     -2.151551375114
 H         3.440086649193     -0.346658124934     -3.322821663677
 H         7.031303188991     -3.186727825003      0.842595553682
 H         5.955879768606     -4.569371773829      0.897586815260
 H         5.627208077321     -0.122118569395     -4.454603947511
 H         7.665815182605     -1.125287239301     -3.492995209116
 C         4.341322304943     -0.769251511636     -2.897620532698
 H         2.145072254852     -1.562841246838     -0.980979381821
 H         7.601587639383     -2.390717164479     -1.389183507383
 C         6.000002064211     -3.487530315874      1.043509090366
 H         3.069609025239     -3.053379489299      1.006566463297
 H         7.464683406366     -0.858594720309      1.986198793976
 H         6.458037143942      1.575929717412      2.440811391610
 H         3.839247437622      2.467925247259      3.536443551591
 H         1.642214373100      1.618168263951      4.243523027084
 H         1.127715569769     -0.793912744248      4.201463878532
 H         2.812967103399     -2.443153120104      3.530384395173
 H         4.685813078966     -3.596014233587      2.756499027855
 H         6.379901253626     -3.511332392471      3.184108870925
 C         5.552466921013     -0.653213619798     -3.514480763497
 C         6.731164179832     -1.233551567832     -2.957575339953
 C         5.085761278090     -2.777046516972      0.082067601839
 C         3.675984128574     -2.643081955576      0.209121258717
 C         3.176061112428     -1.838139630508     -0.833282919731
 C         4.269594807618     -1.499363328921     -1.680913528391
 C         6.704113621167     -1.931277524115     -1.785205526956
 C         5.456798071110     -2.091832936346     -1.118347009556
 C         5.490352159130     -1.631951630902      2.647485200235
 C         6.466570297303     -0.650023259019      2.349389145679
 C         5.932752960349      0.642477468001      2.568240128113
 C         4.611659662302      0.482860556777      3.079670668800
 C         3.627160088746      1.406530787318      3.528240736737
 C         2.411074155787      0.929377737165      3.919470361632
 C         2.113991069160     -0.466138145350      3.897994094595
 C         3.042999982566     -1.386441370507      3.512243730570
 C         4.329586558335     -0.929428179641      3.104995159186
 C         5.632411900776     -3.122827731951      2.489501818354
99
[EBIZrMe2AlMe2][B(C6F5)4] isomer 7 forward in benzene
 Zr                 3.97656500    0.17170700    0.07792600
 C                  4.81828700    1.67235100   -1.56183800
 H                  4.67644400    1.39992400   -2.60862800
 H                  5.22990700    2.68699000   -1.51525500
 H                  5.69426000    1.08034000   -1.23400900
 F                 -6.40882000    2.58795900    1.67497200
 C                 -5.96421700    1.78901300    0.70478900
 C                 -4.71315900    1.20991000    0.77515700
 C                 -6.76242500    1.53311800   -0.39646500
 C                 -4.19089300    0.35697400   -0.19017700
 F                 -3.97770700    1.49877900    1.86090100
 C                 -6.28528500    0.70834800   -1.39421400
 F                 -7.97122000    2.08013200   -0.49255000
 C                 -5.02054300    0.14724400   -1.28019300
 B                 -2.63900400   -0.16297800   -0.01549500
 F                 -7.04021400    0.46378900   -2.46536000
 F                 -4.63845900   -0.61980800   -2.31027000
 C                 -1.80020700    1.24982800   -0.16270900
 C                 -2.21058500   -1.31529800   -1.11629300
 C                 -2.35975600   -0.94549300    1.41151000
 C                 -1.19979300    1.97087400    0.85635000
 C                 -1.81855100    1.90091400   -1.39311300
 C                 -1.09743600   -1.32873900   -1.93719700
 C                 -2.95933700   -2.48723300   -1.15997600
 C                 -3.31115800   -1.41767500    2.30371100
 C                 -1.05997700   -1.32489200    1.71738200
 C                 -0.64448100    3.23071100    0.67363400
 F                 -1.08552100    1.47150400    2.09615700
 C                 -1.25801700    3.14191800   -1.62544000
 F                 -2.41349400    1.31061100   -2.43718500
 C                 -0.75076800   -2.39646400   -2.75255200
 F                 -0.24402600   -0.28264400   -1.98568700
 C                 -2.66052000   -3.57307200   -1.96026000
 F                 -4.05040900   -2.59518300   -0.39112700
 C                 -2.99924700   -2.17327800    3.42734900
 F                 -4.61328200   -1.17792000    2.12530400
 C                 -0.70397800   -2.08390400    2.81283700
 F                 -0.04930300   -0.94841000    0.90453400
 C                 -0.65842800    3.81730000   -0.57482800
 F                 -0.03513700    3.85488400    1.68794800
 F                 -1.29807000    3.70020800   -2.83302100
 C                 -1.53786100   -3.52886200   -2.76874700
 F                  0.34848600   -2.33831300   -3.51028000
 F                 -3.42999400   -4.65937600   -1.95846000
 C                 -1.68720500   -2.51212800    3.68612200
 F                 -3.95958200   -2.58830100    4.25049100
 F                  0.57350000   -2.42168800    3.03266900
 F                 -0.10189100    5.01046200   -0.77079900
 F                 -1.22024300   -4.56253600   -3.54216500
 F                 -1.36943300   -3.24424200    4.75022300
 C                  1.88808200    1.25937100    0.10793900
 H                  1.07590100    0.98041900   -0.56531600
 H                  1.60718600    2.16029800    0.66240900
 H                  1.82129000    0.50782200    0.91903500
 Al                 2.90501800    2.62868800   -1.18061400
 C                  3.26866400    4.29242900   -0.20214500
 H                  2.39574000    4.62875200    0.36504300
 H                  4.10465200    4.21472000    0.49768000
 H                  3.51009300    5.09367800   -0.90636600
 C                  1.94311200    2.60936100   -2.88852500
 H                  2.62685900    2.52445800   -3.73802400
 H                  1.23231900    1.78130500   -2.95737800
 H                  1.37748800    3.53493100   -3.02475400
 H                  2.19999500   -0.54124600   -3.60005900
 H                  6.64810500   -2.30354800    0.33359300
 H                  5.75333100   -3.74493700    0.77319100
 H                  4.16381200   -0.31869800   -5.08349400
 H                  6.41946100   -0.95305800   -4.31342800
 C                  3.19342000   -0.80698100   -3.26191800
 H                  1.39833200   -1.45452000   -0.91713600
 H                  6.80013700   -1.84194000   -2.05445000
 C                  5.69636100   -2.65488700    0.73902200
 H                  2.76670700   -2.50434200    1.10159200
 H                  6.96993800    0.20796400    1.00520100
 H                  5.77767300    2.59023700    1.22376600
 H                  3.26845300    3.43550600    2.57632700
 H                  1.30795600    2.54279200    3.76408500
 H                  1.06183700    0.12559400    4.19408800
 H                  2.79702100   -1.47143600    3.51696000
 H                  4.65727600   -2.58455800    2.63451300
 H                  6.37325200   -2.27326700    2.76857300
 C                  4.28375100   -0.68855800   -4.07337700
 C                  5.58870800   -1.05561000   -3.62713000
 C                  4.58011200   -2.20452300   -0.16450000
 C                  3.19767200   -2.17832000    0.16376600
 C                  2.46424700   -1.60948900   -0.89656800
 C                  3.37870900   -1.32344000   -1.95126500
 C                  5.80851900   -1.54295300   -2.37159900
 C                  4.69418200   -1.70204800   -1.50001800
 C                  5.20919100   -0.60394600    2.08946800
 C                  6.01726800    0.39076400    1.48587500
 C                  5.38083800    1.65184400    1.57899700
 C                  4.17320800    1.47162400    2.31410600
 C                  3.17125100    2.37432700    2.76649000
 C                  2.08732500    1.87310100    3.42500300
 C                  1.94556500    0.47520900    3.67544900
 C                  2.90076100   -0.41856600    3.29021400
 C                  4.05512000    0.06608000    2.60891800
 C                  5.49532700   -2.08120200    2.14929300
99
[EBIZrMe2AlMe2][B(C6F5)4] isomer 8 backward
 Zr        4.476804142836      1.537835276418     -0.895872709784
 C         3.550814653789      0.226271342078      0.848550015774
 H         2.811644111383      1.018682667583      0.597560641825
 H         2.996336492549     -0.690396984408      0.635261437626
 H         3.615423046742      0.356729178094      1.933966750367
 F         1.803060524270     -3.200504799878     -1.750569483687
 C         0.491242750791     -3.110371984937     -1.491253517443
 C        -0.033682857178     -1.982425483164     -0.898363819319
 C        -0.355126425823     -4.156205005180     -1.812642749132
 C        -1.374544440830     -1.798088010999     -0.598780452939
 F         0.852237084049     -0.999605345232     -0.605785139163
 C        -1.700273632672     -4.036146649878     -1.523534080504
 F         0.122362253589     -5.256799339731     -2.383864957787
 C        -2.181333995321     -2.879232928801     -0.920880746212
 B        -1.808885167084     -0.440211211638      0.228447379254
 F        -2.524391348841     -5.037290913086     -1.816249035576
 F        -3.488900471211     -2.870390885239     -0.657975134517
 C        -1.043326460538     -0.683652768994      1.668918398100
 C        -3.431023637113     -0.230845198121      0.372162051432
 C        -1.352840956566      0.950317198382     -0.539994088136
 C         0.089565360220     -0.041302496590      2.132508451278
 C        -1.465166264748     -1.742175633526      2.467980433647
 C        -4.131539111949      0.044602151242      1.535922662886
 C        -4.196710028582     -0.194846415386     -0.787103172624
 C        -0.988387990362      1.077629100058     -1.871676994867
 C        -1.460540991050      2.157565643465      0.144326898403
 C         0.741915631615     -0.382302601485      3.307936507243
 F         0.644500991951      0.979575604990      1.447065955495
 C        -0.850636364641     -2.117840263353      3.647977689693
 F        -2.530606287109     -2.457119078137      2.094255327007
 C        -5.496151056652      0.298966232574      1.559892464507
 F        -3.515705683692      0.087378644795      2.724477874119
 C        -5.555163168062      0.051638520545     -0.811670360341
 F        -3.601603074411     -0.415404469334     -1.969607178775
 C        -0.707510337280      2.299098333517     -2.475189769386
 F        -0.838234641009      0.010202812058     -2.663560737077
 C        -1.185777359669      3.391249741251     -0.412846289338
 F        -1.824799127486      2.155778695018      1.431337908086
 C         0.270990481794     -1.427060767523      4.075330913894
 F         1.831453799673      0.292744137191      3.701398102304
 F        -1.313579020759     -3.132928742202      4.370640490812
 C        -6.213788256663      0.300641145188      0.380484310382
 F        -6.117423985543      0.550775308169      2.710398240988
 F        -6.232626401814      0.059147772027     -1.957806846428
 C        -0.802498710347      3.462743746121     -1.741267376349
 F        -0.305244687241      2.352278314876     -3.747064859234
 F        -1.247760985708      4.508725649687      0.314223862977
 F         0.887566524461     -1.767126713825      5.202816145020
 F        -7.520060151716      0.545479875680      0.387066418684
 F        -0.488596692467      4.639142158549     -2.289447513786
 C         6.600668589971      0.457038858273     -0.740174078228
 H         7.381342778230      0.857153808213     -0.092298631360
 H         6.924486909876     -0.513607968061     -1.128264770848
 Al        5.514070385904     -0.620226652880      0.814355452907
 C         5.291922545174     -2.466803198135      0.205294933256
 H         6.251079824619     -2.969693051011      0.056374760365
 H         4.734975867538     -3.060609099462      0.934721642955
 H         4.738642185628     -2.527301121740     -0.736266445314
 C         6.449124922224     -0.095338464870      2.455331461083
 H         5.952914623941     -0.489741022430      3.345810413373
 H         7.477103066071     -0.466358896854      2.474988772445
 H         6.495391641874      0.992089520045      2.567014061008
 H         6.652235302239      1.082160077149     -1.654066811409
 H         5.451130937127     -1.858142673957     -3.147148905360
 H         1.790222792665      3.570221987985     -2.626844008550
 H         2.568170131206      3.654046236419     -4.185306712369
 H         7.305905927533     -0.926332688176     -4.480992695552
 H         7.343175875731      1.457304191825     -5.118178460175
 C         5.473714817047     -0.809838560760     -3.418469665552
 H         2.915828793061     -1.132529907449     -1.840619645141
 H         5.513423785093      2.970679496665     -4.502786384116
 C         2.751140541685      3.451594765516     -3.127323296379
 H         1.527272334334      1.136846436703     -1.771884921983
 H         6.493051276531      3.822536386313     -1.624678400483
 H         6.696144101699      3.000077448263      0.922424757603
 H         4.681816497270      2.723718967429      3.073150589320
 H         2.276764065411      2.977060932607      3.531078778422
 H         0.710246196649      3.723133697474      1.780025885960
 H         1.492387030156      4.249900619667     -0.488626223366
 H         4.601662930586      4.588793954641     -3.244310911643
 H         3.297049044228      5.433735492049     -2.440740280354
 C         6.496218571463     -0.287147530983     -4.153555041629
 C         6.516918962359      1.089946881927     -4.523366369969
 C         3.197552185230      2.027018329070     -2.939852411269
 C         2.479840171202      1.004003146860     -2.269901840859
 C         3.228558205244     -0.191868128571     -2.264875449024
 C         4.413029516854      0.045652433641     -3.018254831488
 C         5.507667877711      1.939873836834     -4.172352578828
 C         4.410913268309      1.429117503635     -3.418309955530
 C         4.318606153478      3.990052259100     -1.233143948557
 C         5.674823295986      3.725108029002     -0.922995703356
 C         5.785084898439      3.265421022453      0.409755339188
 C         4.481846127192      3.310492798649      0.986291495145
 C         3.997491646735      3.038692549320      2.295182251500
 C         2.665319536858      3.185682240963      2.543347933678
 C         1.757212834245      3.610721799680      1.528769702453
 C         2.181764277996      3.883618422042      0.262050633940
 C         3.567954031079      3.742979536186     -0.038400228613
 C         3.767544750739      4.453878329834     -2.554401556695
99
[EBIZrMe2AlMe2][B(C6F5)4] isomer 8 backward in benzene
 Zr                -3.98255300   -0.11509200    0.14936900
 C                 -2.42049800    1.30184700    1.24335300
 H                 -1.98133100    0.28104400    1.21983300
 H                 -1.69764600    1.88925000    0.67308200
 H                 -2.31137900    1.53915600    2.30664100
 F                 -0.31750500    3.09017900   -2.56275800
 C                  0.94621900    2.67750900   -2.41036300
 C                  1.25941400    1.67729000   -1.51478500
 C                  1.96048700    3.25777400   -3.15052400
 C                  2.53782300    1.18471600   -1.29696300
 F                  0.22347200    1.15791400   -0.81819200
 C                  3.25580000    2.81867700   -2.96437700
 F                  1.69003900    4.22580300   -4.02105600
 C                  3.52196400    1.80982900   -2.04671700
 B                  2.74991100    0.07773300   -0.09452200
 F                  4.24410100    3.37576400   -3.66130700
 F                  4.80970800    1.47478600   -1.92023200
 C                  2.36989800    0.97197800    1.23758800
 C                  4.25906000   -0.57230500   -0.04151300
 C                  1.80738900   -1.26518400   -0.28461100
 C                  1.21916000    0.88596700    2.00058700
 C                  3.20022900    2.03550500    1.57568300
 C                  5.07428200   -0.68820100    1.07316000
 C                  4.75112700   -1.19455600   -1.18264100
 C                  1.16949600   -1.67076800   -1.44666500
 C                  1.72685300   -2.17768700    0.76281400
 C                  0.91999400    1.75340800    3.04120300
 F                  0.29745900   -0.06736700    1.76806900
 C                  2.94614900    2.92308600    2.60356600
 F                  4.32618700    2.23356100    0.87872400
 C                  6.30118800   -1.33736500    1.05531300
 F                  4.71364700   -0.17417700    2.25701700
 C                  5.96500500   -1.84916200   -1.24738400
 F                  4.02182900   -1.16783800   -2.30921800
 C                  0.46767600   -2.86616400   -1.55789400
 F                  1.15875700   -0.90539700   -2.54483800
 C                  1.03589700   -3.37160300    0.69927600
 F                  2.32812200   -1.89991300    1.92642700
 C                  1.78822100    2.78002700    3.34837500
 F                 -0.20753800    1.60580700    3.74664100
 F                  3.79178500    3.91317000    2.88158700
 C                  6.75196100   -1.92014700   -0.11128800
 F                  7.04455000   -1.41056200    2.15958900
 F                  6.38270600   -2.41442800   -2.37998700
 C                  0.39674900   -3.72083700   -0.47802400
 F                 -0.16695800   -3.17759200   -2.68971700
 F                  0.95124600   -4.17887700    1.75849000
 F                  1.51486500    3.62132200    4.34170400
 F                  7.92422500   -2.54807300   -0.14331100
 F                 -0.30542800   -4.85266200   -0.55241200
 C                 -5.67114000    1.57317400    0.12641100
 H                 -6.39482800    1.64223200    0.93936400
 H                 -5.80571900    2.43053400   -0.54088400
 Al                -4.06699400    2.66705600    1.09723900
 C                 -3.46682300    4.07607500   -0.12339500
 H                 -4.26251700    4.79385200   -0.33959500
 H                 -2.63553600    4.64217500    0.30524200
 H                 -3.11853400    3.67383200   -1.07899200
 C                 -4.75813100    2.99349500    2.90231700
 H                 -4.00701800    3.46497900    3.54143600
 H                 -5.62728200    3.65621200    2.88745400
 H                 -5.06580600    2.06500200    3.39246700
 H                 -6.05050300    0.74729200   -0.50926000
 H                 -4.43169000    2.57431300   -3.02887900
 H                 -2.29091700   -3.30338400   -1.01879400
 H                 -3.35204900   -3.60448200   -2.37202000
 H                 -6.68281200    1.90669100   -3.78187200
 H                 -7.46390300   -0.42268900   -3.55496000
 C                 -4.77719700    1.55358700   -2.92023500
 H                 -1.97662700    1.52563900   -1.78341900
 H                 -6.01269400   -2.17127100   -2.63094200
 C                 -3.26553700   -3.04820800   -1.43578400
 H                 -1.24687700   -0.93412100   -1.06528900
 H                 -6.62124700   -1.78085400    0.44894900
 H                 -6.11707800   -0.20548900    2.56128400
 H                 -3.73213100    0.07315800    4.28992900
 H                 -1.43088600   -0.75201600    4.58132700
 H                 -0.46671100   -2.42475400    3.05009800
 H                 -1.77441100   -3.34788500    1.18323400
 H                 -5.33465700   -3.53562000   -0.98145200
 H                 -4.16945000   -4.45946100   -0.06027200
 C                 -6.02115200    1.17735900   -3.33297500
 C                 -6.47196800   -0.16962800   -3.20384500
 C                 -3.27818300   -1.56829100   -1.70737100
 C                 -2.20507200   -0.66678400   -1.49342200
 C                 -2.59769000    0.64578300   -1.83226000
 C                 -3.92211600    0.57285700   -2.35022900
 C                 -5.67341400   -1.14441600   -2.67815600
 C                 -4.35859400   -0.79599300   -2.25058100
 C                 -4.52798100   -2.47687200    0.66484100
 C                 -5.68598600   -1.72949500    0.99163700
 C                 -5.41827100   -0.87693700    2.08752000
 C                 -4.08516600   -1.14156500    2.51841200
 C                 -3.30931900   -0.65030800    3.60392400
 C                 -2.03694800   -1.11383000    3.76155000
 C                 -1.47700000   -2.07871000    2.87248700
 C                 -2.18965700   -2.57836200    1.82245200
 C                 -3.52509800   -2.12077500    1.62383800
 C                 -4.37938100   -3.46459800   -0.46045900
99
[EBIZrMe2AlMe2][B(C6F5)4] isomer 9 forward
 Zr        4.476059464095      1.190243032381     -0.450422405121
 C         4.161061190689      0.768475302008      1.860329277536
 H         3.163358224559      0.604581437013      1.406456740823
 H         4.185499827003     -0.099008596388      2.532388901349
 H         4.063683054877      1.669116469100      2.468779564883
 F        -0.005960824702     -1.371397477155     -4.096977380035
 C        -1.154205297127     -1.375511026856     -3.409792008989
 C        -1.234433600625     -0.792303765459     -2.163003207841
 C        -2.281504142420     -1.972229573395     -3.944190201458
 C        -2.380159516782     -0.733231369034     -1.385980667843
 F        -0.090652144350     -0.238826289976     -1.695176374606
 C        -3.448947034373     -1.967245800172     -3.206867929489
 F        -2.236120071671     -2.544658613276     -5.142139164146
 C        -3.477605769118     -1.366822697989     -1.953580383903
 B        -2.275746375942     -0.096261377361      0.133744224575
 F        -4.537222777711     -2.550067451127     -3.699897622592
 F        -4.645018335531     -1.445534057513     -1.313127668647
 C        -1.255662868076     -1.159238104660      0.873740510946
 C        -3.738052114429      0.041472173036      0.871555034603
 C        -1.737788549071      1.469275791263      0.174430898359
 C         0.062812831107     -0.942611609940      1.224937905469
 C        -1.676641747834     -2.476631873225      1.035100819835
 C        -4.086064791902     -0.421865430923      2.129723988640
 C        -4.715352328789      0.805302147459      0.244313965396
 C        -1.599951800109      2.342346994402     -0.893678025086
 C        -1.594334411767      2.070156830250      1.423904486978
 C         0.903350970041     -1.933440443454      1.708877120263
 F         0.643057926350      0.273674593282      1.089133055179
 C        -0.880496433916     -3.494173127261      1.527922018651
 F        -2.923653312607     -2.807859208393      0.692609263724
 C        -5.322131856575     -0.181217802451      2.714019179032
 F        -3.225581716427     -1.132380202817      2.870961079898
 C        -5.957445557431      1.070839440824      0.785658413184
 F        -4.462865405797      1.319970264403     -0.969736295298
 C        -1.346146516807      3.702803488785     -0.747975908822
 F        -1.716158081593      1.921143051684     -2.159729072306
 C        -1.368085729300      3.419876923627      1.615921796245
 F        -1.684098741032      1.317624339244      2.527110532320
 C         0.433809367415     -3.219602491464      1.867853615445
 F         2.183871719419     -1.649330992178      2.001883187122
 F        -1.350162849780     -4.729145516964      1.664352423920
 C        -6.265005798749      0.567480562501      2.038439461721
 F        -5.601880766769     -0.657223360812      3.925775199145
 F        -6.854784318777      1.799258680472      0.124939126983
 C        -1.240340222927      4.250037460900      0.514195476913
 F        -1.198427681606      4.479600363879     -1.820981735513
 F        -1.234403820786      3.926935159279      2.842939986738
 F         1.232732697310     -4.177339682922      2.327037438849
 F        -7.451896403899      0.808690664908      2.585556215887
 F        -0.980641944985      5.543087278633      0.673860019525
 C         6.857339763304      1.249110242238     -0.155483180512
 H         7.293643731578      2.212084666108      0.107708629892
 H         7.636543973783      0.481298932746     -0.070411038986
 Al        6.275301885677      0.485899879884      1.782236695249
 C         6.716131054076     -1.421055353892      1.952651065047
 H         7.709242175832     -1.653010122156      1.557291107819
 H         6.737409301974     -1.688810088337      3.013161484244
 H         6.006633907118     -2.099375854857      1.474692277495
 C         7.016899621929      1.803007410853      3.026701283004
 H         6.759442082151      1.558344908334      4.060389725287
 H         8.108266715211      1.835984546918      2.972434351201
 H         6.647331482234      2.812390717749      2.830846219394
 H         6.719728463252      1.268694046035     -1.253469093783
 H         1.077170006261      1.714246951164     -1.622703936731
 H         1.302427866778      2.838229155160     -2.945649768839
 H         3.429908340539      4.546178715733      3.405249859892
 H         1.266027487105      3.524022517424      2.794234511438
 H         4.570707040296      2.967633716602     -3.013388894437
 H         6.005377653519      3.987245130583     -1.011281173997
 H         5.293874775207      4.652971944356      1.800704071731
 C         1.821202041141      2.110358097201     -2.317083390121
 H         0.885636983141      2.613287378731      0.533068778343
 H         1.580291213134      0.375265319887     -3.596165626282
 H         2.978310438720      1.361558727576     -3.988193049000
 H         1.908574136722     -0.567783310295     -0.691618601461
 H         4.003431130016     -1.895507738460      0.296992302308
 H         6.760873630315     -2.294014716290     -0.742521301822
 H         8.264556222529     -1.631136244688     -2.575019745818
 H         7.515749493912     -0.085424942565     -4.347856948759
 H         5.221635911314      0.791979264756     -4.386319023098
 C         3.310028042650      4.139535603911      2.409227668329
 C         2.056499826001      3.557137364156      2.054797519063
 C         2.923598085937      2.765793863665     -1.532394141846
 C         4.216271421151      3.112551755873     -2.002105563731
 C         4.989614703031      3.631176967884     -0.940906954111
 C         4.155767246362      3.689494735310      0.215219581419
 C         4.349185485438      4.201283368748      1.525768660011
 C         1.834476321001      3.055358306363      0.806038431232
 C         2.876865389031      3.144127518054     -0.153785510584
 C         2.389414343311      0.961419168248     -3.159862522053
 C         3.269899534742      0.077104664713     -2.316713474925
 C         2.896842791852     -0.599093149133     -1.129685288505
 C         4.012727552521     -1.283013976081     -0.590555845700
 C         5.104160368502     -1.096366637572     -1.485739116951
 C         6.430640077792     -1.609625379231     -1.512799530763
 C         7.258024614147     -1.235739348478     -2.529263422792
 C         6.824189417934     -0.345280110793     -3.556946223593
 C         5.555675601866      0.154423293392     -3.576931239389
 C         4.650919637188     -0.228312023699     -2.543376432248
99
[EBIZrMe2AlMe2][B(C6F5)4] isomer 9 forward in benzene
 Zr                 4.10079800    0.22358000   -0.23471700
 C                  3.57286200    1.15944100    1.87994700
 H                  2.59849000    0.82961400    1.46890000
 H                  3.45875800    0.80095100    2.91112000
 H                  3.53305400    2.24987500    1.89299600
 F                 -0.41391000   -3.69295300   -2.39233500
 C                 -1.60227200   -3.25356100   -1.96649500
 C                 -1.71205800   -2.06896600   -1.26873700
 C                 -2.74433900   -3.99122600   -2.21908100
 C                 -2.90235500   -1.53217800   -0.80160600
 F                 -0.55736300   -1.40501200   -1.04334700
 C                 -3.95675000   -3.51887400   -1.75953200
 F                 -2.67120500   -5.13839800   -2.88705700
 C                 -4.01501100   -2.32037000   -1.05943700
 B                 -2.84431900   -0.16600400    0.12331700
 F                 -5.06343100   -4.22483300   -1.98186400
 F                 -5.23275600   -1.97074900   -0.63351200
 C                 -2.01424000   -0.69282400    1.44573100
 C                 -4.33675600    0.43381500    0.47067100
 C                 -2.13613500    1.12876800   -0.62438500
 C                 -0.70709300   -0.39175500    1.78047900
 C                 -2.59440400   -1.67150700    2.24676500
 C                 -4.83331300    0.77076000    1.71904500
 C                 -5.16967400    0.76709900   -0.59098200
 C                 -1.81780600    1.25651500   -1.96742100
 C                 -2.01145700    2.30893000    0.10572300
 C                 -0.02281200   -0.99155900    2.82705400
 F                  0.01315900    0.50900800    1.07578900
 C                 -1.95837700   -2.28566900    3.30892700
 F                 -3.84640600   -2.06700700    1.99078100
 C                 -6.07530200    1.36028700    1.91086200
 F                 -4.12236500    0.55176500    2.83379900
 C                 -6.41137900    1.35325100   -0.44836600
 F                 -4.76955900    0.50310300   -1.84545600
 C                 -1.40845900    2.45161800   -2.54990700
 F                 -1.90159600    0.21597100   -2.80701900
 C                 -1.63311600    3.52232300   -0.43579400
 F                 -2.27838200    2.29891300    1.41857900
 C                 -0.64955200   -1.94316400    3.60302800
 F                  1.25395800   -0.66461000    3.07394300
 F                 -2.57808300   -3.20806600    4.04038100
 C                 -6.87138800    1.65211600    0.82228700
 F                 -6.50140500    1.65729500    3.13870400
 F                 -7.16650400    1.63375000   -1.51030800
 C                 -1.32427000    3.59562700   -1.78379300
 F                 -1.09503200    2.49781500   -3.84496700
 F                 -1.53218800    4.61344400    0.32548400
 F                 -0.00493300   -2.52743500    4.60806200
 F                 -8.06287500    2.21923400    0.98991200
 F                 -0.92139900    4.74300200   -2.31974100
 C                  6.44285900    0.31162500    0.26428300
 H                  6.96274800    1.23378600    0.00636600
 H                  7.12935700   -0.32257400    0.83963500
 Al                 5.64999000    0.77441400    2.21639900
 C                  5.86232700   -0.73977800    3.45011000
 H                  6.85132100   -1.19942200    3.36716800
 H                  5.77299500   -0.37571500    4.47795900
 H                  5.12137700   -1.53291300    3.33192900
 C                  6.43036600    2.52196900    2.63007800
 H                  6.05988900    2.90033300    3.58637300
 H                  7.51903500    2.46223000    2.70979600
 H                  6.19500700    3.26990600    1.86918800
 H                  6.38126600   -0.27090500   -0.67546900
 H                  0.86398800    0.19325700   -1.89996000
 H                  1.31177400    0.38598400   -3.58392100
 H                  3.14844900    5.19223700    1.04158100
 H                  0.93785500    4.11407300    0.83400400
 H                  4.56374300    0.29717700   -3.32198900
 H                  5.95253600    2.17336100   -2.03610000
 H                  5.12040500    4.30607800   -0.13807500
 C                  1.69632900    0.10143100   -2.60155800
 H                  0.61908100    2.13361400   -0.60531100
 H                  1.36295800   -2.03640700   -2.75583200
 H                  2.88448000   -1.50008700   -3.44376800
 H                  1.37326600   -1.22273600    0.21396700
 H                  3.22940900   -1.90405700    2.01077900
 H                  5.99015300   -2.96260700    1.69811400
 H                  7.68601100   -3.49888600   -0.00197700
 H                  7.24576000   -3.14574800   -2.40473400
 H                  5.07335500   -2.31364100   -3.19329200
 C                  3.05586700    4.31364700    0.41623000
 C                  1.77504500    3.69659700    0.28853100
 C                  2.80323600    1.02290400   -2.17045900
 C                  4.15580900    0.98902500   -2.59765800
 C                  4.90214100    1.96597400   -1.90389700
 C                  3.99943200    2.68990800   -1.06982100
 C                  4.15416400    3.82693100   -0.23239200
 C                  1.58820600    2.60472600   -0.50727300
 C                  2.69874500    2.09687000   -1.23245600
 C                  2.19627700   -1.34866900   -2.60979200
 C                  2.90896600   -1.66563700   -1.32174900
 C                  2.37908400   -1.54897100   -0.01338700
 C                  3.36884700   -1.88356500    0.94155800
 C                  4.53482000   -2.28464800    0.22885800
 C                  5.79393000   -2.79875500    0.64678600
 C                  6.72880300   -3.09160800   -0.30087100
 C                  6.47274100   -2.89246200   -1.69105900
 C                  5.27272700   -2.42001700   -2.13408500
 C                  4.25869800   -2.12231000   -1.17645200
99
[EBIZrMe2AlMe2][B(C6F5)4] isomer 10 backward
 Zr       -4.599538690508      0.069938342642     -0.166378804702
 C        -5.241781637032     -1.229276010125      1.743234224153
 H        -4.187966966949     -0.914834442138      1.890765075858
 H        -5.780047042589     -0.767335284688      2.571752261895
 H        -5.158227843449     -2.304701653498      1.931478885224
 F         0.489024300910      3.846866364217     -0.941897327197
 C         1.647762511445      3.189116715480     -1.088486838557
 C         1.863882541995      1.985095773760     -0.452021110364
 C         2.645247304555      3.717015734418     -1.888383381587
 C         3.017603642527      1.225889890194     -0.572953560368
 F         0.849094321975      1.531449088937      0.320867041589
 C         3.828790339838      3.019697994061     -2.022422843686
 F         2.462831028468      4.877333128726     -2.511995412457
 C         3.997720460759      1.806217338281     -1.364844048338
 B         3.141184190709     -0.159679448604      0.313357931414
 F         4.801511035589      3.519539533759     -2.778747084341
 F         5.182423021058      1.220985419773     -1.544611913463
 C         3.177065288687      0.421212662490      1.853422895075
 C         4.456423852929     -1.070673070285     -0.072177431161
 C         1.913353079218     -1.228245762340      0.008616484394
 C         2.176348352044      0.340993734320      2.803125724528
 C         4.267051615127      1.195492861452      2.238893182451
 C         5.381458026336     -1.606495067372      0.810398292037
 C         4.618676115080     -1.473058480167     -1.392740729346
 C         1.064265156811     -1.226999725833     -1.086529885541
 C         1.832196794896     -2.378395478736      0.789622196488
 C         2.245234161072      0.940314875450      4.052028538484
 F         1.035370063531     -0.334256086759      2.557459882935
 C         4.385085053513      1.809709731949      3.470982928206
 F         5.281697820377      1.366601087044      1.383528928648
 C         6.413065871342     -2.447460473891      0.414100753618
 F         5.326851300936     -1.342905472541      2.121568337407
 C         5.628629685888     -2.305292398150     -1.832899513128
 F         3.755217126831     -1.032155618751     -2.322220855920
 C         0.210988242902     -2.277772735907     -1.400499103695
 F         1.016466214149     -0.190341164626     -1.940150066634
 C         0.988885922798     -3.440639513474      0.523403220480
 F         2.617811176686     -2.495727804685      1.865399598297
 C         3.358993468894      1.679873359915      4.392112201677
 F         1.235428448055      0.818360263741      4.917689877184
 F         5.462059352144      2.526636404232      3.780813018880
 C         6.539809349418     -2.798655893662     -0.914787185042
 F         7.276532669297     -2.926570762385      1.307599589789
 F         5.733476609032     -2.640702498887     -3.117870398488
 C         0.176252181612     -3.396393921706     -0.597053284666
 F        -0.591442021019     -2.204161552150     -2.467817000469
 F         0.936300785825     -4.499996845573      1.330827786678
 F         3.442314370096      2.266418892279      5.582395286885
 F         7.520333613456     -3.605490994609     -1.308837760366
 F        -0.639883688822     -4.410893363920     -0.881738177391
 C        -6.595680241370     -0.513114128360     -1.360225004987
 H        -6.608244982420     -1.363415218220     -2.043070079221
 H        -7.609449495129     -0.107914430023     -1.281319562563
 Al       -6.929650040854     -1.612701496278      0.469296669033
 C        -8.436947584883     -0.774199290529      1.402721876364
 H        -8.246423561834      0.281100319134      1.619719550430
 H        -9.360636371730     -0.824564592833      0.820413962785
 H        -8.640742846281     -1.265041997947      2.357949285913
 C        -6.887145672374     -3.490943302812     -0.084071917439
 H        -6.990192731831     -4.170326344168      0.765907257716
 H        -7.700537086419     -3.726591611383     -0.775280492426
 H        -5.951267735160     -3.745728338920     -0.589650826518
 H        -6.089336411101      0.289213011479     -1.935047282177
 H        -3.531491151563     -3.943972707500      0.220086637512
 H        -2.115500671584      1.894964852053     -2.442612750127
 H        -0.698908541475      1.391785445944     -1.546548248223
 H        -2.155098779741     -3.759516537123      2.257006853037
 H        -0.861860984539     -1.711997660524      2.742887504313
 C        -2.988659980332     -3.035128518089      0.446939862885
 H        -4.355776148366     -2.451417464791     -2.180386954764
 H        -0.838710731768      0.179664457142      1.194225723957
 C        -1.782700494261      1.498532636241     -1.481893528110
 H        -3.607124909290     -0.066118690798     -3.150810354748
 H        -3.410126071310      1.752681814664      2.205534955784
 H        -6.094707371681      1.672522215279      2.218329686773
 H        -8.091541016317      2.343006111832      0.150939317089
 H        -8.305904929394      3.040932049146     -2.200809926483
 H        -6.315552423530      3.382574756954     -3.618855251693
 H        -4.045996595234      3.095836568428     -2.719883805889
 H        -1.513665937048      2.279904098559      0.518393334185
 H        -1.955401330879      3.493459808595     -0.652913791172
 C        -2.227278106721     -2.923864060232      1.572449524046
 C        -1.478230043410     -1.743139410527      1.854386395851
 C        -2.415684543695      0.145186557381     -1.296768466057
 C        -3.290544761277     -0.494393761127     -2.208713522457
 C        -3.711118726832     -1.738528698261     -1.690892980297
 C        -3.027446741007     -1.939313930039     -0.456555137755
 C        -1.475420796728     -0.674079057529      1.004000863023
 C        -2.244801441527     -0.757890095291     -0.193706278375
 C        -3.588700169680      2.316240516838      0.073784597186
 C        -4.055954960467      1.969954558353      1.364361825215
 C        -5.467872733802      1.897823230563      1.369935282395
 C        -5.918388304874      2.286054175936      0.075625019001
 C        -7.215291676415      2.485271395856     -0.469334238775
 C        -7.326569803630      2.869087128454     -1.773220726187
 C        -6.176572338897      3.068256397627     -2.592667877600
 C        -4.913653811162      2.899612481055     -2.102887676257
 C        -4.753024060144      2.519372867319     -0.738500057339
 C        -2.151955728481      2.464934216813     -0.345758674222
99
[EBIZrMe2AlMe2][B(C6F5)4] isomer 10 backward in benzene
 Zr                -4.65294700   -0.08145400    0.01952300
 C                 -5.11479300   -1.51629000    1.87827100
 H                 -4.07488800   -1.14687300    1.99441100
 H                 -5.63388600   -1.13452100    2.75835800
 H                 -4.96286600   -2.59406600    1.99789900
 F                  0.25226300    4.01550700   -0.74314200
 C                  1.42307300    3.42795100   -1.01570400
 C                  1.73417700    2.19019800   -0.49267000
 C                  2.34110100    4.06395400   -1.83192400
 C                  2.91255300    1.50259200   -0.74564100
 F                  0.79923600    1.62953300    0.30464200
 C                  3.54238300    3.43925400   -2.09606900
 F                  2.06824500    5.25986300   -2.34743700
 C                  3.80906300    2.18973400   -1.54951400
 B                  3.15996200    0.06618400    0.02534000
 F                  4.44118400    4.04443500   -2.87047800
 F                  5.00748400    1.68001900   -1.85041200
 C                  3.27796700    0.54085600    1.59760200
 C                  4.48928900   -0.74699600   -0.50945800
 C                  1.96631700   -1.03893600   -0.27214200
 C                  2.34683700    0.34680300    2.60146400
 C                  4.35594400    1.33870700    1.96600200
 C                  5.49270400   -1.30054100    0.27021700
 C                  4.58400000   -1.04501400   -1.86384400
 C                  1.04545100   -1.00568400   -1.30716800
 C                  1.98725100   -2.23965600    0.43144500
 C                  2.47605300    0.86378900    3.88236300
 F                  1.22679700   -0.36556700    2.38338800
 C                  4.53026400    1.87361700    3.22741800
 F                  5.30539300    1.61570100    1.06175900
 C                  6.53166900   -2.06020200   -0.25063000
 F                  5.51539500   -1.13588200    1.59958800
 C                  5.59864900   -1.79370600   -2.42590700
 F                  3.64540100   -0.58149400   -2.70514400
 C                  0.21685300   -2.07175200   -1.63419200
 F                  0.90366600    0.07883300   -2.08751500
 C                  1.17312400   -3.31976500    0.15046800
 F                  2.85460400   -2.39233700    1.44108700
 C                  3.57616900    1.63231200    4.20072200
 F                  1.53693300    0.63416500    4.80368000
 F                  5.59557600    2.61960100    3.51692800
 C                  6.58794100   -2.30819300   -1.60654000
 F                  7.47222300   -2.56084000    0.55106100
 F                  5.63456900   -2.02980500   -3.73795200
 C                  0.28351700   -3.24042400   -0.90733300
 F                 -0.64953400   -1.97014700   -2.64611300
 F                  1.22935300   -4.43388200    0.88130300
 F                  3.71509700    2.14043000    5.42268400
 F                  7.57591300   -3.03680400   -2.12008000
 F                 -0.49848500   -4.27460400   -1.21216600
 C                 -6.66908300   -0.71447500   -1.10480400
 H                 -6.66880100   -1.52432400   -1.83557200
 H                 -7.69899600   -0.37558100   -0.95353600
 Al                -6.84673700   -1.92981700    0.67015300
 C                 -8.35014300   -1.23918600    1.72207900
 H                 -8.20753000   -0.18893900    1.99308500
 H                 -9.29454700   -1.31052600    1.17625200
 H                 -8.47671300   -1.79791100    2.65306300
 C                 -6.72130300   -3.77145300    0.01403500
 H                 -6.71849300   -4.49405000    0.83423200
 H                 -7.56650900   -4.02460300   -0.63127800
 H                 -5.80966900   -3.93536400   -0.56765900
 H                 -6.24084500    0.14737600   -1.65692100
 H                 -3.35351800   -4.04120000    0.11018800
 H                 -2.39188700    2.01230300   -2.26170400
 H                 -0.90548200    1.54257500   -1.46630500
 H                 -1.88758700   -3.89730100    2.08663700
 H                 -0.67506300   -1.81554000    2.62726900
 C                 -2.84166700   -3.12015700    0.35954300
 H                 -4.37781400   -2.46264100   -2.15623000
 H                 -0.83224500    0.16272100    1.19325600
 C                 -1.98923200    1.58036900   -1.34427600
 H                 -3.81513900    0.01393700   -3.01312200
 H                 -3.44023100    1.53085000    2.43087700
 H                 -6.10801400    1.29331300    2.56618900
 H                 -8.24365000    1.96167600    0.64127900
 H                 -8.61788700    2.76900200   -1.65474300
 H                 -6.72564900    3.29935300   -3.14748900
 H                 -4.40074600    3.09976500   -2.37928000
 H                 -1.66476200    2.25896700    0.68751800
 H                 -2.23388600    3.51041200   -0.38821800
 C                 -2.02982700   -3.03216800    1.45158300
 C                 -1.32841400   -1.83012900    1.76513400
 C                 -2.53484200    0.18338400   -1.21338500
 C                 -3.42183600   -0.45043100   -2.11796500
 C                 -3.74436500   -1.74554800   -1.65782000
 C                 -2.98555400   -1.97842000   -0.47414000
 C                 -1.42579300   -0.71642300    0.98043500
 C                 -2.25426700   -0.77169100   -0.17915200
 C                 -3.75673500    2.19849700    0.34334600
 C                 -4.13685900    1.75481300    1.63322600
 C                 -5.53998500    1.60085300    1.70217000
 C                 -6.07720300    2.03351000    0.45553600
 C                 -7.40999200    2.18662900   -0.01235900
 C                 -7.60968100    2.63250500   -1.28575200
 C                 -6.51633300    2.94149300   -2.14790200
 C                 -5.22185300    2.82144800   -1.73104300
 C                 -4.97034400    2.37932300   -0.39933300
 C                 -2.35372700    2.45557200   -0.13459100
25
[Cp2ZrMe]+
 C         3.440173626183      0.240790379853     -1.270529416905
 C         2.361040914436      0.688708410598     -2.076576602949
 C         1.618501525920     -0.439060286915     -2.479911241464
 C         2.220984869274     -1.587526870093     -1.905097110153
 C         3.359199233170     -1.163190014132     -1.171002123243
 C         1.744103922274     -1.143899881499      2.337105466717
 C         0.428842239304     -0.602962947084      2.326181891318
 C        -0.366204965075     -1.399889365665      1.478346300724
 C         0.460549126466     -2.415593733776      0.934984600766
 C         1.758952495534     -2.267169871376      1.488700136467
 H         4.211352878230      0.863559394899     -0.838963002070
 H         2.156663666568      1.712181367365     -2.353695494100
 H         0.743698758697     -0.427657873205     -3.111329937794
 H         1.909642439525     -2.610471259511     -2.053912991526
 H         4.054323763027     -1.803201838045     -0.650156283308
 H         2.576508420646     -0.779725634828      2.922529823352
 H         0.087490785634      0.248824020053      2.896831050943
 H        -1.415742018741     -1.259472087532      1.275047041916
 H         0.141919764996     -3.205820899289      0.271631894090
 H         2.604084994887     -2.910874063708      1.300532490234
 Zr        1.337444589492     -0.287983545248      0.008809871934
 C        -0.553121710699      0.701611176895     -0.645021665793
 H        -0.360413474889      1.503603584156     -1.361216910682
 H        -1.244493466351      0.004758958077     -1.132069712405
 H        -1.088514378506      1.116548880009      0.214129923927
25
[Cp2ZrMe]+ in benzene
 C        -2.252043360650     -0.843925898176     -0.881835725636
 C        -2.526888382932      0.446364293483     -0.371196857829
 C        -2.089227422064      0.486201054671      0.971394564232
 C        -1.523791708648     -0.771264012818      1.282559698565
 C        -1.625942040960     -1.596333995398      0.133255171986
 C         2.097203896287     -1.131720367750     -0.772793143875
 C         2.509698321939      0.222458312804     -0.647112869736
 C         2.242922670904      0.637894792075      0.674423268482
 C         1.629455679328     -0.438750624791      1.353131088231
 C         1.560443550147     -1.540355809286      0.460947216802
 H        -2.499121629141     -1.202940645070     -1.870135368873
 H        -3.010203956286      1.252328538258     -0.902432470757
 H        -2.174442971274      1.326566512867      1.641452818116
 H        -1.127269794985     -1.069422882921      2.240301611300
 H        -1.316681302362     -2.627348908908      0.060904431751
 H         2.200098440754     -1.749934063399     -1.652907543745
 H         2.991212081885      0.814866007999     -1.410709974944
 H         2.460031808539      1.606456564060      1.093963956115
 H         1.325066909299     -0.439531579467      2.388218732233
 H         1.174837315193     -2.520704532180      0.692622232944
 Zr       -0.000665575455      0.223298549982     -0.421332970454
 C        -0.009513170162      2.395017183606      0.152358493696
 H        -0.924536414211      2.866084702312     -0.216814813831
 H         0.034568584169      2.572400858599      1.231010638081
 H         0.854572470686      2.897912949446     -0.290866182854
37
[Cp2ZrMe]+-benzene
 C         4.506716472767      0.858220724703      1.442588775016
 C         3.205178400963      0.777624829853      1.987237334240
 C         2.361195749678      1.606449879553      1.219117551650
 C         3.143370474226      2.214643157547      0.209218356293
 C         4.468516654381      1.752907962134      0.342439002226
 C         5.465633110529     -1.025424341225     -0.949359936027
 C         4.885140026365     -2.066956407634     -0.186252179688
 C         3.835510168521     -2.633252057629     -0.945907843316
 C         3.740264170613     -1.916718881082     -2.153960318747
 C         4.749615358556     -0.916047119607     -2.154913223019
 H         5.383538083060      0.356144884973      1.821638792933
 H         2.908806083323      0.185238757469      2.837959221407
 H         1.307279369867      1.762995878044      1.386625117854
 H         2.791711875559      2.920246650039     -0.526115032614
 H         5.308968160722      2.050477113486     -0.265331211640
 H         6.309776508378     -0.420800024322     -0.656982316095
 H         5.213987094143     -2.402377318942      0.785798770963
 H         3.220702236975     -3.466718447627     -0.647617257315
 H         3.056803934652     -2.127876248137     -2.963187316881
 H         4.962312415819     -0.221601437261     -2.954145723397
 Zr        3.144837130822     -0.265434269092     -0.314810462982
 C         1.780454133585     -1.587098140235      0.903856846052
 H         1.028085066531     -0.996424239966      1.430676856819
 H         1.266163399387     -2.301902121800      0.253693274873
 H         2.315074604333     -2.175246792417      1.654556840111
 C        -0.085390149040      1.982977071159     -1.222183658219
 C         0.113295022659      0.611276459810     -1.115184881885
 C         1.041910015187     -0.021714641710     -1.945455186909
 C         1.802712477248      0.731478120607     -2.850148840638
 C         1.607591058258      2.106273587513     -2.938806786617
 C         0.652844753908      2.723985718864     -2.137806454384
 H        -0.829355744956      2.470696546119     -0.605356335029
 H        -0.477497183976      0.022027221892     -0.425103123167
 H         1.090231683324     -1.107473340604     -1.961650135668
 H         2.482442898245      0.238540873231     -3.533898121648
 H         2.172019757826      2.686339872873     -3.657404285976
 H         0.479577047562      3.788657899419     -2.232119468575
37
[Cp2ZrMe]+-benzene in benzene
 C        -1.305902768747     -2.296480801746     -0.658953237275
 C        -0.568014802518     -2.577148546783      0.513125834379
 C         0.782291646187     -2.251103900221      0.265305745201
 C         0.883833179541     -1.785993343398     -1.067092025167
 C        -0.404167427801     -1.808958381370     -1.639767400927
 C        -2.506942619277      0.588985293438     -1.259372524520
 C        -2.964130785190      0.525166659139      0.079168427160
 C        -2.356078745784      1.579307881491      0.799759904019
 C        -1.494162747534      2.263489996245     -0.078252590812
 C        -1.584869471091      1.646818025539     -1.355888887817
 H        -2.365167122867     -2.453512561147     -0.793681371800
 H        -0.967406372911     -2.964903351108      1.436436499002
 H         1.595636764164     -2.355244792385      0.966029438727
 H         1.789618028706     -1.479928320878     -1.565088410927
 H        -0.654831527822     -1.527109506027     -2.650684249063
 H        -2.806122385231     -0.065550955773     -2.062958939823
 H        -3.679177256906     -0.181052193170      0.473590445794
 H        -2.521706764757      1.809550726018      1.839435987502
 H        -0.904953376723      3.135552776281      0.164627935847
 H        -1.064765169329      1.951657938545     -2.251993633786
 Zr       -0.532261085739     -0.075280663274      0.159147486577
 C        -0.739056613660     -0.303306197241      2.397355931561
 H         0.031126905634     -0.968408058450      2.793645795500
 H        -0.642733214094      0.672004006720      2.883944401116
 H        -1.709906374010     -0.711899378252      2.690111211224
 C         3.441988223638     -0.085705283863      0.663434776186
 C         2.413942928508      0.510570677285      1.385692474844
 C         1.579210313062      1.442170626426      0.763443287462
 C         1.748851436452      1.738938354859     -0.596434267365
 C         2.769980721235      1.124154396315     -1.314401615993
 C         3.622619492428      0.227533025323     -0.678365243071
 H         4.108548611711     -0.785087452058      1.151746889842
 H         2.282123424504      0.290582658597      2.437694443595
 H         0.870218087853      2.008032907549      1.361920043217
 H         1.142381646037      2.501542978065     -1.068979851632
 H         2.918429308567      1.369516651487     -2.357852893888
 H         4.432762913765     -0.228776892179     -1.233027814885
38
[Cp2ZrMe2AlMe2]+
 C                 -1.44552400   -2.02610300    1.14911700
 C                 -0.74076400   -2.50031300    0.01858100
 C                 -1.41914300   -2.04686500   -1.13549000
 C                 -2.52120700   -1.26733700   -0.72236500
 C                 -2.53808500   -1.25561300    0.69705900
 C                 -1.35771100    2.07934500    1.13225800
 C                 -0.03334700    2.38935200    0.72739900
 C                  0.00167600    2.39728200   -0.67975600
 C                 -1.30207100    2.09523600   -1.15248700
 C                 -2.14244300    1.91916300   -0.03152900
 H                 -1.19412700   -2.22330700    2.18027400
 H                  0.14053200   -3.12358400    0.03424000
 H                 -1.14438500   -2.26201900   -2.15697800
 H                 -3.24771400   -0.80048500   -1.37001500
 H                 -3.27890100   -0.77692100    1.31933300
 H                 -1.71572700    2.02593200    2.15009300
 H                  0.79854300    2.59384000    1.38360000
 H                  0.86569900    2.60842200   -1.29087500
 H                 -1.60936600    2.05429400   -2.18733800
 H                 -3.19995000    1.70621700   -0.05891000
 Zr                -0.49852600    0.01700100   -0.00048700
 C                  1.12425800   -0.33256000    1.71022200
 H                  1.29951700   -1.35951100    2.03111300
 H                  1.87481800    0.30556600    2.19231300
 H                  0.20840700   -0.01137200    2.24535400
 Al                 2.46677200   -0.22377600    0.00035000
 C                  3.40726900    1.49066300    0.00775000
 H                  4.12370800    1.52013800    0.83372300
 H                  3.99811300    1.60827100   -0.90524900
 H                  2.78411500    2.38206600    0.09950700
 C                  3.36220700   -1.95595900   -0.00744500
 H                  2.66605300   -2.79835700   -0.01158600
 H                  4.00598700   -2.06482000   -0.88378800
 H                  4.00612100   -2.07295500    0.86771800
 C                  1.12370500   -0.32615900   -1.71102000
 H                  1.30524900   -1.35105000   -2.03492500
 H                  0.20445000   -0.01029800   -2.24383100
 H                  1.86893600    0.31818800   -2.19259300
38
[Cp2ZrMe2AlMe2]+ in benzene
 C                  1.45340300   -2.01806300   -1.14923200
 C                  0.75082500   -2.49627100   -0.01847200
 C                  1.42635900   -2.03923600    1.13628600
 C                  2.52470400   -1.25414900    0.72327300
 C                  2.54232300   -1.24257800   -0.69646200
 C                  1.35171800    2.07534600   -1.13335600
 C                  0.02695600    2.38458000   -0.72822200
 C                 -0.00809400    2.39276300    0.67927300
 C                  1.29627400    2.09143300    1.15186700
 C                  2.13691100    1.91690500    0.03066700
 H                  1.19994700   -2.21122800   -2.18065100
 H                 -0.12768600   -3.12356400   -0.03495300
 H                  1.14926800   -2.25050600    2.15797300
 H                  3.24422200   -0.77703500    1.37128000
 H                  3.27710400   -0.75389100   -1.31827400
 H                  1.70723600    2.01440800   -2.15153500
 H                 -0.80471100    2.58496700   -1.38601400
 H                 -0.87150800    2.60142400    1.29234000
 H                  1.60195100    2.04328800    2.18678400
 H                  3.19360300    1.69921300    0.05833000
 Zr                 0.49982800    0.01647900    0.00013600
 C                 -1.13009000   -0.34098000   -1.70796300
 H                 -1.29076100   -1.37048900   -2.02866200
 H                 -1.88677100    0.28694800   -2.19460200
 H                 -0.21824300   -0.00664800   -2.24198700
 Al                -2.45281200   -0.22497600    0.00101500
 C                 -3.41406300    1.48129300   -0.00699300
 H                 -4.14314600    1.48762000   -0.82244400
 H                 -3.98687700    1.60103900    0.91707400
 H                 -2.79932700    2.37590900   -0.12202300
 C                 -3.37262200   -1.94858700    0.00585700
 H                 -2.68148600   -2.79509400    0.01948500
 H                 -4.02399100   -2.04485500    0.87820500
 H                 -4.00691700   -2.05855700   -0.87739300
 C                 -1.12853900   -0.33178400    1.71101700
 H                 -1.30233800   -1.35772100    2.03634100
 H                 -0.20388200   -0.01413900    2.23370700
 H                 -1.86865100    0.31040400    2.20313500
50
[Cp2ZrMe2AlMe2]+-benzene
 C                  3.44633200    0.43879800   -1.14425900
 C                  2.38754000    0.78349700   -2.01691000
 C                  1.75750200   -0.41272300   -2.42615700
 C                  2.40150800   -1.49297300   -1.78437600
 C                  3.45262500   -0.96368000   -0.99080300
 C                  1.91480500   -1.42883400    2.14388500
 C                  0.80610500   -0.61511500    2.49160200
 C                 -0.31530800   -1.07122900    1.77259300
 C                  0.09316500   -2.17803500    0.98415600
 C                  1.46451800   -2.40734000    1.22735600
 H                  4.13378400    1.12943000   -0.67973100
 H                  2.12499800    1.78115300   -2.33494700
 H                  0.92564000   -0.48860100   -3.10958400
 H                  2.16608400   -2.53873900   -1.91070800
 H                  4.15418200   -1.53611800   -0.40319900
 H                  2.91374300   -1.35099700    2.54742300
 H                  0.82003900    0.20794000    3.18927000
 H                 -1.31171200   -0.65618400    1.80654000
 H                 -0.54653600   -2.75593800    0.33244700
 H                  2.06415100   -3.19375500    0.79557700
 Zr                 1.30787100   -0.19028900    0.05457600
 C                  1.74614400    1.94813200    1.01327300
 H                  2.23352100    2.68169500    0.37098500
 H                  1.43311400    2.45909500    1.93219000
 H                  2.56180700    1.30749000    1.40201600
 Al                -0.34532100    2.24047300    0.45622500
 C                 -1.46482800    2.18444000    2.06181100
 H                 -1.50312100    3.17586500    2.52134100
 H                 -2.49586600    1.92543700    1.80354400
 H                 -1.14535400    1.48827600    2.83994900
 C                 -0.28840600    3.75808500   -0.76937600
 H                  0.40665000    3.60857100   -1.59953600
 H                 -1.27275300    3.94991700   -1.20413200
 H                  0.01048800    4.67561000   -0.25670500
 C                 -0.74697600    0.55946300   -0.83882800
 H                 -0.71941800    1.03486900   -1.81920600
 H                 -0.73836600   -0.53278600   -1.03499000
 H                 -1.76928800    0.65427200   -0.44637900
 C                 -3.32288300   -1.98878400   -1.00581900
 C                 -3.74230700   -1.02613200   -1.91775200
 C                 -4.27938900    0.17339600   -1.46451100
 C                 -4.39470200    0.41263500   -0.09931400
 C                 -3.97243400   -0.54853700    0.81342200
 C                 -3.43879000   -1.75046000    0.35976300
 H                 -2.93883100   -2.93789800   -1.36091700
 H                 -3.67240000   -1.21970200   -2.98070500
 H                 -4.62385000    0.91446300   -2.17453800
 H                 -4.83093600    1.33903800    0.25329100
 H                 -4.08534100   -0.37124900    1.87644300
 H                 -3.14541700   -2.51337300    1.07177300
50
[Cp2ZrMe2AlMe2]+-benzene in benzene
 C                  3.44138000    0.44593800   -1.14749900
 C                  2.38018000    0.78307700   -2.02066300
 C                  1.75356900   -0.41751300   -2.42429600
 C                  2.40261700   -1.49285700   -1.77900100
 C                  3.45270300   -0.95632500   -0.98846900
 C                  1.92617500   -1.41457200    2.14234500
 C                  0.81202100   -0.60782200    2.48946400
 C                 -0.30668400   -1.07309900    1.77181200
 C                  0.10878800   -2.17896600    0.98483600
 C                  1.48195700   -2.39821300    1.22801600
 H                  4.12328300    1.14131900   -0.68187100
 H                  2.11349400    1.77847300   -2.34254400
 H                  0.92069500   -0.49891200   -3.10608800
 H                  2.16791200   -2.53993500   -1.89712700
 H                  4.15306000   -1.52430200   -0.39482100
 H                  2.92620600   -1.32406800    2.54129100
 H                  0.82261300    0.21779800    3.18425300
 H                 -1.30524300   -0.66365000    1.80635200
 H                 -0.52466900   -2.76376900    0.33309600
 H                  2.08684500   -3.17916300    0.79354600
 Zr                 1.31148400   -0.18759700    0.05314300
 C                  1.73782800    1.96100500    1.00632600
 H                  2.22938500    2.69067800    0.36270300
 H                  1.43568000    2.47304300    1.92846000
 H                  2.55050200    1.31395800    1.39158000
 Al                -0.34127500    2.23272700    0.45182600
 C                 -1.47295800    2.18640700    2.05259500
 H                 -1.50693500    3.18069300    2.50677900
 H                 -2.50358200    1.92924300    1.79020100
 H                 -1.15566000    1.49105800    2.83254200
 C                 -0.31703500    3.75680100   -0.77195500
 H                  0.36694500    3.61086600   -1.61189100
 H                 -1.31088300    3.93844200   -1.18963900
 H                 -0.01630400    4.67390500   -0.25926300
 C                 -0.75310100    0.55831300   -0.83985800
 H                 -0.72941800    1.02904400   -1.82282900
 H                 -0.73246500   -0.53408300   -1.03176400
 H                 -1.77458800    0.64761200   -0.44536500
 C                 -3.31464600   -1.98781600   -1.01357300
 C                 -3.75288800   -1.02229200   -1.91378800
 C                 -4.30011500    0.16715400   -1.44597700
 C                 -4.40660300    0.39366800   -0.07764200
 C                 -3.96667400   -0.57086200    0.82316200
 C                 -3.42292600   -1.76291200    0.35498300
 H                 -2.91140300   -2.92452600   -1.37976200
 H                 -3.68131100   -1.20271900   -2.97902600
 H                 -4.65268800    0.91327800   -2.14674200
 H                 -4.84322300    1.31531100    0.28677800
 H                 -4.06600700   -0.40089400    1.88875200
 H                 -3.10656300   -2.52494300    1.05803400
32
[Me2CCp2ZrMe]+
 C        -4.175072432664      1.946020548858     -1.967113542591
 C        -2.860633004701      2.076635236317     -1.482183203508
 C        -2.900772545782      1.940371029087     -0.066696988734
 C        -4.241220262334      1.717479347219      0.332356030132
 C        -5.023097018638      1.703307316180     -0.861599031919
 C        -5.280435277538     -1.207505492463      0.640433133771
 C        -4.555885515748     -2.359072002408      0.254219493813
 C        -3.240897522229     -2.223311612065      0.736070688210
 C        -3.159978890997     -0.993554275230      1.446786082908
 C        -4.424426016524     -0.357204073181      1.402892990812
 H        -4.487655788668      2.019504286040     -2.996724370743
 H        -1.984542359683      2.305498783771     -2.071517214883
 H        -2.047123599510      2.000893450975      0.592870646132
 H        -6.089202277600      1.543369153681     -0.919549736816
 H        -6.315464209905     -1.015285688601      0.401077860158
 H        -4.948775985875     -3.191485927852     -0.307833162927
 H        -2.449546607070     -2.952662421997      0.641032588191
 H        -2.277888832388     -0.612404982083      1.940822883039
 Zr       -3.579106565728     -0.284629716607     -0.873034834646
 C        -4.760516070126     -1.066376163596     -2.591783376955
 H        -4.423076349702     -0.568167699308     -3.507385910548
 H        -4.574043636274     -2.140941912647     -2.693617704001
 H        -5.843998374712     -0.937080167805     -2.543999129638
 C        -4.679412729524      1.128393460349      1.677094856437
 C        -6.152211572939      1.406768560491      1.964747691121
 H        -6.810477002768      1.055730711139      1.170657899552
 H        -6.447873286479      0.910425832167      2.889482506668
 H        -6.309227611710      2.479503285018      2.080868400748
 C        -3.820438843157      1.646333265993      2.827796899311
 H        -4.109226001862      1.151676210538      3.755497340941
 H        -2.756278581959      1.471172143469      2.671656210940
 H        -3.969958225207      2.719861514552      2.945663005026
32
[Me2CCp2ZrMe]+ in benzene
 C         0.838483176284     -2.439129710183      0.455983108700
 C         0.566993314647     -2.460375897790     -0.922986940156
 C        -0.591197667453     -1.664492431433     -1.150219504834
 C        -1.042557777491     -1.159839983293      0.094442494631
 C        -0.127563557918     -1.618823897634      1.079399987161
 C        -0.131064753420      1.619799810145      1.080406219076
 C         0.834856335154      2.437954189984      0.453672410868
 C         0.559896159889      2.458721370708     -0.924941246904
 C        -0.600593129974      1.664767149329     -1.147842069939
 C        -1.047667289591      1.159479347095      0.097354279576
 H         1.615323755582     -2.972866635428      0.979686349077
 H         1.100001974230     -3.028517109515     -1.670497498755
 H        -1.067548406311     -1.502667171164     -2.105670845316
 H        -0.167815596200     -1.401897098907      2.135514464577
 H        -0.167522112560      1.401706474191      2.136420718601
 H         1.621450611153      2.963368711950      0.971044386590
 H         1.092413089184      3.025141989843     -1.674145063792
 H        -1.082955545792      1.502769132251     -2.100047064798
 Zr        1.073241641298      0.004573272607     -0.401076683753
 C         2.535819434130      0.008397587916      1.298082756632
 H         3.157017705975     -0.890310229163      1.236440494736
 H         3.178691797228      0.890125134267      1.210852392811
 H         2.096683634038      0.027563355571      2.296408992203
 C        -2.017330210524     -0.002466494723      0.285657051455
 C        -2.637979896828     -0.006145154431      1.680419105675
 H        -1.890725395149     -0.003282344409      2.472773116358
 H        -3.265465580624      0.876686551351      1.807065701251
 H        -3.257228001879     -0.895081512720      1.805649137229
 C        -3.120034501904     -0.003443869360     -0.769063904107
 H        -3.747321637329      0.880139114031     -0.646533253865
 H        -2.728577734325     -0.000758357240     -1.785810384944
 H        -3.742151833521     -0.891061293843     -0.650013706041
44
[Me2CCp2ZrMe]+-benzene
 Zr       -0.659167367556     -0.095097912661      0.378363417064
 C        -0.968989385512      0.874836352767      2.384595528567
 H        -0.247677778245      0.495628001367      3.112954070070
 H        -0.810799738123      1.954194902829      2.274571128295
 H        -1.964159946751      0.744320317560      2.813714511795
 C         3.391886404377     -0.692436442097     -0.043045519821
 C         3.151270794762     -0.046798066019      1.163946831352
 C         2.210587725411      0.976484259712      1.233031141335
 C         1.531718380510      1.373012957118      0.077678347346
 C         1.745870515844      0.693387311873     -1.129171429051
 C         2.674814013752     -0.343478217237     -1.182015377362
 H         4.139203345895     -1.474111115720     -0.096732867520
 H         3.706332992567     -0.327568446676      2.049706153352
 H         2.037231553578      1.500180812357      2.164416350365
 H         0.892229101893      2.251680530662      0.102740391261
 H         1.249069568723      1.020651542326     -2.034452951323
 H         2.865075224662     -0.848731944964     -2.120197281193
 C        -1.536667068581      1.562254147997     -1.382079027576
 C        -2.356950318809      1.743451436532     -0.257201654130
 C        -3.032808840455      0.525016671953     -0.012085161361
 C        -2.656043600621     -0.417690067020     -1.007502381021
 C        -1.710379908742      0.228673217554     -1.841795917667
 C        -0.341039026243     -2.427634411021     -0.380118473519
 C         0.484358911976     -2.347267338226      0.773051193141
 C        -0.347401919401     -2.157453695694      1.889515368597
 C        -1.683069015008     -2.101449189905      1.431712641334
 C        -1.692391240246     -2.289622053803      0.020715203644
 H        -0.924603134968      2.319344044021     -1.849820628962
 H        -2.464494422144      2.649061566687      0.318788813527
 H        -3.724815698672      0.350663347961      0.797277966894
 H        -1.216906855866     -0.212149466595     -2.695414430515
 H         0.008224725886     -2.573923915503     -1.391536890683
 H         1.555716760503     -2.461606955824      0.791246037003
 H        -0.029595818194     -2.071332703017      2.916440565279
 H        -2.548346659264     -1.940804277038      2.056348356083
 C        -2.856975425826     -1.930829277703     -0.904425312837
 C        -2.728892684942     -2.612073103796     -2.264400877276
 H        -1.779982142126     -2.395901944209     -2.754702051849
 H        -2.805550871786     -3.693180005361     -2.144655941803
 H        -3.530894951648     -2.277374916813     -2.923059406872
 C        -4.204996778910     -2.280605101866     -0.279466372094
 H        -4.284689405378     -3.360795720061     -0.153114860231
 H        -4.347536693334     -1.817673234215      0.696335528475
 H        -5.012845762989     -1.945859538233     -0.930995620116
44
[Me2CCp2ZrMe]+-benzene in benzene
 Zr        0.137366007034     -0.362599265321     -0.333226493007
 C         0.481370725563     -1.300414761098     -2.351619439269
 H         1.184230925782     -0.702093258360     -2.936826945091
 H         0.916917081814     -2.294404715548     -2.197611991694
 H        -0.420268557213     -1.433869741587     -2.952120548120
 C         3.655092070315      1.329215896693      0.808752810040
 C         3.841735511959      0.682334577566     -0.406686255824
 C         3.276409075781     -0.571191970457     -0.625233911158
 C         2.547957221780     -1.190584899747      0.393789485481
 C         2.323485811112     -0.517150902068      1.602799805031
 C         2.875732365476      0.746426928414      1.802273596859
 H         4.110262881664      2.296430770098      0.980517671801
 H         4.437226784270      1.145208716273     -1.182723599843
 H         3.439191151015     -1.089599742845     -1.561203855491
 H         2.211388837467     -2.216517465685      0.269581262898
 H         1.787243306306     -1.004729162960      2.407684755563
 H         2.725871908203      1.255702193606      2.745491263011
 C        -0.538548327993     -2.265323070453      1.257446979655
 C        -1.044110019183     -2.632207247762      0.000232613380
 C        -1.985610348061     -1.651492532655     -0.392628683277
 C        -2.091287224793     -0.678594559157      0.638653013846
 C        -1.173097682008     -1.055878883643      1.650519195312
 C        -0.381512769662      1.934532856336      0.426978974002
 C         0.632733206839      2.138529051628     -0.546199640284
 C         0.117755747223      1.758071270282     -1.796887242901
 C        -1.206213523992      1.303507508555     -1.601930716725
 C        -1.534441491617      1.428825172493     -0.222653553180
 H         0.174094603670     -2.826310810416      1.843938807935
 H        -0.769698490602     -3.505519194692     -0.570283771455
 H        -2.531814124034     -1.652147808697     -1.323362503810
 H        -0.992429334350     -0.522348536727      2.572343670017
 H        -0.284955858211      2.135507550372      1.483868942022
 H         1.609617203715      2.553816315350     -0.361921117308
 H         0.636726497524      1.800805869111     -2.741317045183
 H        -1.852883250918      0.921068099035     -2.376795319755
 C        -2.697162860042      0.715524341188      0.469037466018
 C        -3.031924533850      1.353510865230      1.814473727379
 H        -2.172626807637      1.399502208907      2.483030859679
 H        -3.392661911605      2.370989926961      1.660057037845
 H        -3.813945790972      0.777865989733      2.310831339948
 C        -3.944434634140      0.685612531482     -0.410131012083
 H        -4.305919148909      1.701814174505     -0.571772058091
 H        -3.758561917197      0.235814794158     -1.384741954127
 H        -4.729187317523      0.110126921903      0.082156379956
45
[Me2CCp2ZrMe2AlMe2]+
 C                  2.50432300   -0.38611200    0.70222500
 C                  2.50432300   -0.38611200   -0.70222500
 C                  1.63467900   -1.42034600   -1.13803700
 C                  1.09837700   -2.08023300    0.00000000
 C                  1.63467900   -1.42034600    1.13803700
 C                 -1.66601800   -1.14332400    1.13750200
 C                 -2.34848800    0.02409200    0.70208700
 C                 -2.34848800    0.02409200   -0.70208700
 C                 -1.66601800   -1.14332400   -1.13750200
 C                 -1.24800200   -1.88432300    0.00000000
 H                  3.08396700    0.26432300    1.33898300
 H                  3.08396700    0.26432300   -1.33898300
 H                  1.42599500   -1.66690800   -2.16909300
 H                  1.42599500   -1.66690800    2.16909300
 H                 -1.50221800   -1.42299100    2.16818900
 H                 -2.80231200    0.76779300    1.33944800
 H                 -2.80231200    0.76779300   -1.33944800
 H                 -1.50221800   -1.42299100   -2.16818900
 Zr                 0.10025100    0.15030400    0.00000000
 C                  0.26059200    1.79344600    1.71292800
 H                  1.26478600    2.08023100    2.02576200
 H                 -0.45012900    2.45083200    2.22721700
 H                  0.05964600    0.83192900    2.23075600
 Al                -0.06216900    3.10165000    0.00000000
 C                 -1.92602900    3.69402600    0.00000000
 H                 -2.13984100    4.31417500    0.87469200
 H                 -2.13984100    4.31417500   -0.87469200
 H                 -2.65674900    2.88196100    0.00000000
 C                  1.51382800    4.24955500    0.00000000
 H                  2.44118700    3.66966200    0.00000000
 H                  1.53851600    4.90070600   -0.87689200
 H                  1.53851600    4.90070600    0.87689200
 C                  0.26059200    1.79344600   -1.71292800
 H                  1.26478600    2.08023100   -2.02576200
 H                  0.05964600    0.83192900   -2.23075600
 H                 -0.45012900    2.45083200   -2.22721700
 C                 -0.15671500   -2.96168200    0.00000000
 C                 -0.22992400   -3.83674700   -1.24880500
 H                 -0.18097500   -3.25883200   -2.17135300
 H                  0.59925700   -4.54473800   -1.25248400
 H                 -1.16518400   -4.39721500   -1.25319200
 C                 -0.22992400   -3.83674700    1.24880500
 H                  0.59925700   -4.54473800    1.25248400
 H                 -0.18097500   -3.25883200    2.17135300
 H                 -1.16518400   -4.39721500    1.25319200
45
[Me2CCp2ZrMe2AlMe2]+ in benzene
 C                 -0.39140700   -2.50365000    0.70091600
 C                 -0.39207800   -2.50272700   -0.70379400
 C                 -1.42594600   -1.63221200   -1.13928300
 C                 -2.08400100   -1.09571400    0.00000700
 C                 -1.42488100   -1.63346700    1.13818900
 C                 -1.13726700    1.66475200    1.13791500
 C                  0.03272900    2.34254500    0.70168800
 C                  0.03215700    2.34245100   -0.70279600
 C                 -1.13830900    1.66504700   -1.13841900
 C                 -1.88023300    1.25034400    0.00004300
 H                  0.26133300   -3.08078100    1.33785000
 H                  0.26001100   -3.07895300   -1.34197300
 H                 -1.66886900   -1.41961700   -2.17050200
 H                 -1.66699900   -1.42155900    2.16978800
 H                 -1.41298100    1.49753700    2.16921600
 H                  0.77880100    2.79087000    1.34030800
 H                  0.77843800    2.78937200   -1.34187400
 H                 -1.41519700    1.49871500   -2.16962600
 Zr                 0.14606900   -0.10401600   -0.00077000
 C                  1.79699700   -0.26883700    1.70975300
 H                  2.07370600   -1.27746800    2.01733900
 H                  2.45762500    0.43274300    2.23278100
 H                  0.83588600   -0.06181300    2.22574800
 Al                 3.08802500    0.06239500    0.00075100
 C                  3.69640400    1.92393700   -0.00007600
 H                  4.31170700    2.13164800    0.87962600
 H                  4.32247300    2.12751100   -0.87310900
 H                  2.88743000    2.65776600   -0.00678200
 C                  4.26357800   -1.49764600    0.00259900
 H                  3.69415600   -2.43134400    0.00141600
 H                  4.91552600   -1.50963000   -0.87421300
 H                  4.91171000   -1.50956200    0.88226400
 C                  1.79875200   -0.26911200   -1.70960000
 H                  2.07575900   -1.27747600   -2.01808900
 H                  0.83770700   -0.06182300   -2.22587400
 H                  2.45901600    0.43311000   -2.23204800
 C                 -2.96045400    0.16236900    0.00077100
 C                 -3.83575800    0.23904900   -1.24707500
 H                 -3.25866000    0.19018700   -2.16998000
 H                 -4.54545400   -0.58863900   -1.24969000
 H                 -4.39337700    1.17606400   -1.24831200
 C                 -3.83340100    0.23985700    1.25042900
 H                 -4.54589000   -0.58555900    1.25354900
 H                 -3.25437700    0.18752200    2.17199600
 H                 -4.38783200    1.17877100    1.25361700
57
[Me2CCp2ZrMe2AlMe2]+-benzene
 Zr        1.637483647929      0.341443852794     -0.446197330155
 C         1.911898508981      2.160938074192      1.057535765910
 H         2.253459689520      3.097991365460      0.616930531556
 H         1.665410316703      2.357957305598      2.107490409428
 H         2.826917201656      1.541897493022      1.175265958390
 Al       -0.253088207038      2.261549986501      0.750137085301
 C        -1.165484172605      1.465335402417      2.289648523924
 H        -1.147911364384      2.145446096478      3.145501213810
 H        -2.219593651889      1.288552582497      2.056395112804
 H        -0.750833568068      0.514054144761      2.630062058200
 C        -0.522308306681      4.082737305453      0.103413105452
 H         0.100240961642      4.305370886744     -0.767415516817
 H        -1.561460359300      4.253205443063     -0.188555538597
 H        -0.286245350337      4.823579676070      0.870954452491
 C        -0.549438840490      1.043526462005     -1.003663987465
 H        -0.616702354511      1.767817131407     -1.815631796112
 H        -0.432126568088      0.053338271749     -1.492823370217
 H        -1.560748735122      0.907823483264     -0.595841368230
 C        -2.682526099367     -1.722667829189     -2.015281264262
 C        -3.368838997263     -0.601238454782     -2.468567574167
 C        -4.026774196268      0.223498117110     -1.563393062664
 C        -3.993693993603     -0.068488406256     -0.203980523636
 C        -3.303145478701     -1.186949397970      0.250639815239
 C        -2.651450388518     -2.016656652520     -0.656012221012
 H        -2.202631178403     -2.385822225033     -2.725592608869
 H        -3.410285883433     -0.382698502431     -3.528107353323
 H        -4.578014589646      1.084951232835     -1.918384249382
 H        -4.521512949598      0.564014163893      0.498947911713
 H        -3.299490646977     -1.425883909707      1.307663264015
 H        -2.149220953907     -2.911230418782     -0.305394327700
 C         3.266356570778      1.652851004002     -1.931299058003
 C         2.207774211440      1.266831147666     -2.769518579866
 C         2.180963312922     -0.152095886979     -2.812466755618
 C         3.235860678889     -0.656314223012     -2.006568090977
 C         3.895511464193      0.473838798009     -1.452530589517
 C         2.709655480789     -1.359656653149      0.986928104682
 C         1.509804976467     -1.054352871203      1.682352910707
 C         0.430719577928     -1.459600520120      0.880683802854
 C         0.961982286886     -2.021379448930     -0.311136449432
 C         2.380620850810     -1.974951412907     -0.250961431377
 H         3.567932073901      2.665262480602     -1.710751753598
 H         1.547872523593      1.929064131295     -3.308138136906
 H         1.471326108906     -0.745346942563     -3.370933829346
 H         4.743546002657      0.446243661337     -0.783746260672
 H         3.708755271512     -1.162366406197      1.347687158127
 H         1.443016239329     -0.601635171019      2.659996909041
 H        -0.618275691659     -1.360617147092      1.115643551141
 H         0.371154666980     -2.407826675874     -1.129782465403
 C         3.324709522503     -2.084384667682     -1.454509291699
 C         4.747402444429     -2.433345709499     -1.023991298415
 H         5.152895820417     -1.726498499105     -0.300635515519
 H         4.764026802139     -3.424699886539     -0.570225650852
 H         5.405558681838     -2.437474306757     -1.893293862514
 C         2.825521747747     -3.111005923041     -2.467756307717
 H         2.838564542055     -4.106379267430     -2.022792411446
 H         1.809367327640     -2.907568119204     -2.805115637306
 H         3.475778452679     -3.113113585254     -3.342985285993
57
[Me2CCp2ZrMe2AlMe2]+-benzene in benzene
 Zr                 0.79983600    0.62092000   -0.00938000
 C                  0.45152800    2.87991800    0.65390300
 H                  0.64551100    3.62946300   -0.11392700
 H                  0.03446600    3.39892400    1.52548200
 H                  1.45194200    2.59895800    1.04746400
 Al                -1.60491700    2.29495200    0.25360600
 C                 -2.53435200    1.93590100    1.94248600
 H                 -2.76711900    2.87129400    2.45878500
 H                 -3.48876500    1.43665700    1.75109600
 H                 -1.98004200    1.31053000    2.64579200
 C                 -2.20194700    3.60759000   -1.06526300
 H                 -1.53888200    3.64101700   -1.93391900
 H                 -3.20661800    3.37640800   -1.42841700
 H                 -2.23940000    4.61366500   -0.64057700
 C                 -1.39700100    0.48386700   -0.88710900
 H                 -1.50620800    0.80760200   -1.92245800
 H                 -0.99583300   -0.54996200   -0.93682400
 H                 -2.40068400    0.25781100   -0.50202400
 C                 -2.76144800   -2.85732000   -0.80618800
 C                 -3.61615900   -2.19777800   -1.68310000
 C                 -4.54543300   -1.28621300   -1.19452300
 C                 -4.61651100   -1.02888200    0.17068100
 C                 -3.75848400   -1.68428000    1.04779000
 C                 -2.83393000   -2.60206000    0.55938200
 H                 -2.05761600   -3.58874100   -1.18569500
 H                 -3.56844400   -2.40543300   -2.74462600
 H                 -5.21979600   -0.78339900   -1.87608200
 H                 -5.34833700   -0.32771900    0.55249900
 H                 -3.82693400   -1.49438600    2.11248000
 H                 -2.18850100   -3.13712800    1.24676000
 C                  2.28836600    1.65041000   -1.82021900
 C                  1.45749300    0.73167200   -2.48258100
 C                  1.74114400   -0.56186000   -1.96949500
 C                  2.76333700   -0.45244900   -0.98949000
 C                  3.08615400    0.92840900   -0.89422700
 C                  2.01612800   -0.09197400    2.01216700
 C                  0.69923900    0.14191600    2.48934900
 C                 -0.15383900   -0.79149900    1.87872900
 C                  0.63510800   -1.60904100    1.02549600
 C                  1.98998600   -1.18985400    1.10988700
 H                  2.33228400    2.71402900   -1.99781700
 H                  0.74720400    0.96111500   -3.26187100
 H                  1.25568000   -1.47565600   -2.28121600
 H                  3.82012800    1.36344400   -0.23119900
 H                  2.89239700    0.47289500    2.29594700
 H                  0.41123400    0.89843400    3.20351900
 H                 -1.21992400   -0.87798200    2.02415400
 H                  0.25512900   -2.41368800    0.41121000
 C                  3.08216900   -1.50343000    0.08051900
 C                  4.47861200   -1.30453200    0.66408900
 H                  4.62579100   -0.30393400    1.06949300
 H                  4.64804100   -2.02149700    1.46803900
 H                  5.22733200   -1.46643400   -0.11192100
 C                  2.94755500   -2.92094300   -0.46786400
 H                  3.11079200   -3.64325800    0.33246000
 H                  1.96538400   -3.11251100   -0.89964000
 H                  3.69397300   -3.08708900   -1.24514000
41
[EBI2ZrMe]+ forward
 Zr       -3.372621165088      0.799268934443     -0.225325316396
 C        -3.802183236168      0.115439881739     -2.325577411817
 H        -3.950575333527      0.909004872996     -3.057868564812
 H        -2.948377668451     -0.489672640188     -2.651458166125
 H        -4.680874903023     -0.534229437499     -2.342877688744
 H        -3.828358890149      2.074098629793      3.219225544314
 H        -5.532290130495      2.460347272078      3.211871529893
 H        -0.586135919974      2.476238905407     -1.932173143801
 H        -0.140751318319      2.250890978358      0.494584444041
 H        -6.554774329165      1.790530988377      0.357083601899
 H        -5.536606158170      2.608364350479     -1.957553401144
 H        -2.829270624612      3.101162426473     -2.752359952600
 C        -4.761552157702      1.898817058038      2.680632683561
 H        -1.897089843551      2.644534978792      2.161229163719
 H        -5.048249577069      0.012515074010      3.715442735753
 H        -6.118567748814      0.246630740201      2.353725110436
 H        -2.152496139207      0.090732182881      2.587497928717
 H        -1.209315977599     -1.455085187013      0.622264061341
 H        -2.574580433304     -3.155941917130     -1.375879005763
 H        -4.808451695869     -3.801442449429     -2.185201260868
 H        -6.850943156626     -2.817129409383     -1.218750022897
 H        -6.738625226803     -1.210187574539      0.634498015156
 C        -1.394031843515      2.646669968694     -1.233958341783
 C        -1.138969671879      2.515449706702      0.170977774450
 C        -4.622250334831      2.396546170052      1.266811370074
 C        -5.572261904550      2.223075019297      0.227664271914
 C        -5.047728632844      2.660409008706     -0.998116961324
 C        -3.715506410601      3.089841159598     -0.764708264223
 C        -2.635514287093      3.015246996186     -1.691085695826
 C        -2.117493929022      2.750136835345      1.106995925966
 C        -3.459064113804      2.954306017934      0.666321398903
 C        -5.092143181478      0.395137006282      2.693967787809
 C        -4.167415372697     -0.391988236485      1.799123197196
 C        -2.757083076322     -0.426232570475      1.855147184740
 C        -2.247355558621     -1.208822292632      0.787844055538
 C        -3.366448126483     -1.779879464590      0.107097090235
 C        -3.468157485056     -2.720892150644     -0.946633547595
 C        -4.709044223529     -3.071570059649     -1.392476485613
 C        -5.889618549879     -2.505966768925     -0.831293669405
 C        -5.832331319408     -1.604188867821      0.191387075419
 C        -4.556957344706     -1.240156136458      0.706211949664
41
[EBI2ZrMe]+ forward in benzene
 Zr        0.298799713183     -0.418053911268      0.085818407580
 C        -0.642575571363     -2.138721877340     -1.025327463476
 H         0.002715063466     -2.635857721790     -1.749379885570
 H        -0.950664501157     -2.878051874808     -0.277456626015
 H        -1.545461933768     -1.802159993304     -1.541113102477
 H         1.590915124862      2.952843321666      0.896011220634
 H         1.387293747177      3.765769401403     -0.638311549049
 H         2.637855768224     -3.048834797575      1.047820854681
 H         2.747210944049     -1.132913844599      2.614495671658
 H         0.212328077973      1.655186763802     -2.584871001460
 H         1.151176814259     -0.780228235159     -3.087318182821
 H         2.447637682392     -2.682323006777     -1.386169137623
 C         1.077866884996      2.889999616008     -0.065321307349
 H         2.680126984150      1.183940996749      1.812181447248
 H        -0.716301891120      3.757226135441      0.791846558063
 H        -0.949023587519      3.067444637484     -0.798204942262
 H         0.245468529504      1.435440774340      2.624932469132
 H        -1.030719533638     -0.883360085527      2.994169516299
 H        -3.228620093813     -2.183368011024      1.499584591975
 H        -4.638933737173     -1.932927789614     -0.503767194542
 H        -4.326789258848     -0.045026669908     -2.057653908689
 H        -2.646612479021      1.695525167923     -1.629490034484
 C         2.593260143899     -2.044662086816      0.649856762494
 C         2.656158288854     -0.934154803470      1.554763788274
 C         1.490360865651      1.625521669197     -0.769577340148
 C         0.936371114903      1.129464053537     -1.977567754275
 C         1.433349698706     -0.152717852927     -2.257337485121
 C         2.296661280515     -0.519648501167     -1.191806996527
 C         2.508151634970     -1.842682029906     -0.706248655788
 C         2.633332500936      0.365030907003      1.106172050921
 C         2.357952966633      0.612826673940     -0.271900397456
 C        -0.445076198653      2.911624391229      0.157299162359
 C        -0.942536471373      1.622848371760      0.762634855629
 C        -0.498559102969      1.019704473270      1.959619458401
 C        -1.141158557053     -0.231883862260      2.140367890352
 C        -2.099714476920     -0.372829101532      1.091031793152
 C        -3.091397528694     -1.348816869149      0.823792788275
 C        -3.866458685119     -1.205841471031     -0.290019369961
 C        -3.689182163525     -0.112306979449     -1.185885899851
 C        -2.750783288175      0.852113984827     -0.957885593543
 C        -1.947622769400      0.756039036818      0.212874541359
53
[EBI2ZrMe]+-benzene forward
 Zr       -0.973776826489     -0.079845742709     -0.392936387067
 C        -1.413406659087      0.703305925758      1.664079732354
 H        -1.009052075199      0.055709055166      2.443231817736
 H        -0.955353527244      1.695540196825      1.756610451379
 H        -2.481372396077      0.829031566903      1.851336763921
 C         3.280729129494     -1.080098983185     -0.167862788836
 C         2.789691022838     -0.645782494173      1.060513978599
 C         1.852837399846      0.377076203960      1.114978208748
 C         1.420649027422      0.981458404047     -0.071015602044
 C         1.871613376731      0.504993826839     -1.307542419508
 C         2.803734575538     -0.529081328468     -1.349436110695
 H         4.033073457626     -1.858187463589     -0.200794375515
 H         3.159660400868     -1.086384190436      1.977394909237
 H         1.490037841455      0.738908524725      2.068871095183
 H         0.824628419367      1.891545401963     -0.027499797282
 H         1.553580398605      0.986266008887     -2.223014392407
 H         3.178936992670     -0.876226425057     -2.303462052946
 H        -0.154781541404      3.893163447357     -1.703106529806
 H        -2.710833680228     -1.454496859417     -3.490225251169
 H        -4.307023092779     -0.821404030419     -3.152626898203
 H         1.094614564188      3.503821749326     -3.785541186191
 H         0.696606939686      1.489428518134     -5.158992194367
 C        -0.319638130189      2.997217377850     -2.289387548137
 H        -2.374858292357      2.812356238969     -0.072178643811
 H        -0.991579263413     -0.174041617004     -4.521263649080
 C        -3.338370741627     -1.039950597726     -2.698938752757
 H        -3.976326483422      0.713043474986     -0.417278850585
 H        -0.698951938832     -2.375822046472     -2.461524773486
 H         1.130975778374     -2.519417554478     -0.525871862793
 H         0.903808598203     -2.614939973282      2.414149248806
 H        -0.745951059763     -2.565809353206      4.244315894256
 H        -3.151122939527     -2.286681745197      3.785556802580
 H        -3.997179126790     -2.092772595410      1.486622990683
 H        -4.267000882698     -1.735053747153     -0.875357548637
 H        -3.804960741403     -3.031913875592     -1.957482849522
 C         0.364951711655      2.779113923825     -3.447948859171
 C         0.132650136828      1.615336745096     -4.243813783864
 C        -2.705181950491      0.218486562990     -2.174307849867
 C        -3.133112720577      0.964839183561     -1.046291970987
 C        -2.276322219702      2.066092160075     -0.844261069068
 C        -1.318008566348      2.060104842087     -1.895725634300
 C        -0.796736723177      0.682887025702     -3.888022446334
 C        -1.576050177973      0.903442186129     -2.714573981075
 C        -2.188575860061     -2.190652976491     -0.820308885143
 C        -0.904184218725     -2.339646800253     -1.400159976512
 C         0.071748591821     -2.386244838059     -0.382754177877
 C        -0.606122764623     -2.358507381855      0.872119692580
 C        -0.150232011280     -2.476846568869      2.209508685887
 C        -1.069409544094     -2.451952518955      3.217755464041
 C        -2.460579464339     -2.295565109188      2.952421069868
 C        -2.934977023804     -2.181107492919      1.678486968480
 C        -2.009404069509     -2.226369809443      0.602414876739
 C        -3.487652819984     -2.062949642156     -1.566408632036
53
[EBI2ZrMe]+-benzene forward in benzene
 Zr        0.029592308436      0.177965363982     -0.314414385310
 C         1.213021338985      0.072006401673     -2.218885398029
 H         2.152649361282     -0.465332820086     -2.082638029701
 H         0.606829510916     -0.454879262254     -2.965409102327
 H         1.440280440397      1.058382711286     -2.627449380735
 C         0.229367330452     -3.903084082258      1.171080438892
 C         0.972438019776     -3.750389269767      0.003648094916
 C         0.505763895905     -2.935318593535     -1.018947183844
 C        -0.725173272393     -2.284960836180     -0.877164797011
 C        -1.442851712826     -2.393676218609      0.320318031331
 C        -0.959406302939     -3.206592813532      1.342878883213
 H         0.587852121042     -4.559740279711      1.953783258315
 H         1.903758147296     -4.287941870065     -0.120028093864
 H         1.065264977487     -2.837103016412     -1.940643692201
 H        -1.174349941105     -1.787571334072     -1.735385614166
 H        -2.404594005608     -1.908819774210      0.423120132117
 H        -1.528044631795     -3.315685346772      2.257251647265
 H        -3.548820356649     -0.586811735526     -2.487123236742
 H        -1.254235572980      2.712486751686      2.222327922025
 H        -1.149764506979      4.128252856461      1.198441301719
 H        -5.095035567806     -1.270617116733     -0.698647552341
 H        -4.847968663677     -0.412989220060      1.603118977411
 C        -3.426917439102     -0.217499102361     -1.476049526372
 H        -1.297050777545      1.245951651173     -3.055479514770
 H        -3.083703992701      1.194915841821      2.183177851524
 C        -0.807514641118      3.097179543565      1.303663964735
 H        -0.031528650810      3.033321336374     -1.538942784517
 H        -0.202226699942      0.587272991880      2.752799055014
 H         1.110245385659     -1.645539850290      2.118000111104
 H         3.475317301650     -2.144247206855      0.425607266573
 H         5.110159674290     -1.003712010051     -1.023466450409
 H         4.951188562445      1.415781165696     -1.467446958666
 H         3.178955586344      2.785787498679     -0.453236699897
 H         1.166479858425      3.599933690113      0.581638360344
 H         1.065700495742      3.514917814545      2.328197175274
 C        -4.283601097546     -0.587758976443     -0.482248698139
 C        -4.142732702546     -0.088262427038      0.849214351510
 C        -1.272444054098      2.266391335004      0.140604967320
 C        -0.798135806746      2.352520772081     -1.193650474552
 C        -1.449064426203      1.394803707648     -1.998329426014
 C        -2.399239453807      0.723512856285     -1.179394219465
 C        -3.158179268532      0.796310974142      1.178536193175
 C        -2.278806013360      1.254980880207      0.154032251488
 C         1.181004252739      1.611285791672      1.342328369535
 C         0.628796551534      0.523032431325      2.063192402786
 C         1.299416115404     -0.666822935873      1.710382825054
 C         2.355763408417     -0.322422782692      0.816221964426
 C         3.393910134891     -1.084210278915      0.221736585686
 C         4.297805324487     -0.445295109902     -0.576456340157
 C         4.208191814526      0.954447213349     -0.830056079894
 C         3.223876911726      1.718537489734     -0.274280427546
 C         2.277810503854      1.090957886210      0.579089168767
 C         0.720911224710      3.040893313608      1.407062515150
54
[EBI2ZrMe2AlMe2]+ backward
 Zr                 0.00069100    0.01760900    0.00039900
 C                  1.11191200    1.65896700   -1.31567000
 H                  0.67695400    2.00905400   -2.25255500
 H                  2.00105700    2.25769400   -1.09312200
 H                  1.57449500    0.68452400   -1.57715200
 Al                -0.01280900    2.97156800    0.00038000
 C                  1.25580300    3.86393000    1.19021600
 H                  1.94080400    4.51564000    0.64211200
 H                  0.74465000    4.49409000    1.92240600
 H                  1.86603000    3.15079700    1.75200000
 C                 -1.28878400    3.85162400   -1.19078200
 H                 -1.88805600    3.13262000   -1.75683200
 H                 -1.98370800    4.49337500   -0.64345200
 H                 -0.78269300    4.48995700   -1.91941100
 C                 -1.12317400    1.64920500    1.31818200
 H                 -2.01620100    2.24326700    1.09839300
 H                 -1.58007900    0.67148600    1.57714700
 H                 -0.68890000    1.99958400    2.25521300
 H                 -3.74399900    1.52685700   -1.08885000
 H                  0.46763000   -3.50908200   -1.45286400
 H                 -1.02086600   -4.14045400   -0.79072300
 H                 -5.04562500    0.76618500    0.85921100
 H                 -4.46300300   -1.31231400    2.05179400
 C                 -3.47837400    0.61899500   -0.56171400
 H                 -1.44466700    0.80628500   -2.78931000
 H                 -2.60354900   -2.73202200    1.30757900
 C                 -0.30070800   -3.32370600   -0.70120400
 H                  0.14579200   -1.35103900   -2.82748800
 H                 -0.13309800   -1.34832600    2.83023700
 H                  1.44489400    0.81809900    2.78748500
 H                  3.73768800    1.54991000    1.08386900
 H                  5.04141800    0.79487900   -0.86515200
 H                  4.46942500   -1.28819900   -2.05482900
 H                  2.61933700   -2.71800400   -1.30688800
 H                 -0.44542800   -3.50900600    1.45751300
 H                  1.04649300   -4.13354400    0.79652600
 C                 -4.19293500    0.19319300    0.51895000
 C                 -3.85749200   -1.00979600    1.20740700
 C                 -0.96363400   -2.01239100   -1.02705600
 C                 -0.64023100   -1.15716900   -2.10900800
 C                 -1.45626500   -0.00505700   -2.07857600
 C                 -2.37865800   -0.16455500   -1.00383300
 C                 -2.81672700   -1.79663800    0.80595600
 C                 -2.05795100   -1.39808000   -0.33304600
 C                  0.97782200   -2.00538700    1.02914600
 C                  0.65088200   -1.15078100    2.11052700
 C                  1.46015900    0.00600600    2.07767500
 C                  2.38220400   -0.14951300    1.00207000
 C                  3.47683000    0.63997200    0.55790500
 C                  4.19252300    0.21728000   -0.52319800
 C                  3.86318200   -0.98833500   -1.21002100
 C                  2.82756100   -1.78086500   -0.80647800
 C                  2.06777100   -1.38558500    0.33302000
 C                  0.32196500   -3.32082300    0.70557100
54
[EBI2ZrMe2AlMe2]+ backward in benzene
 Zr                -0.00031600    0.01435200    0.00059300
 C                  1.11571700    1.65855200   -1.31544800
 H                  0.68373300    2.00803400   -2.25408100
 H                  2.01064700    2.24991800   -1.09630300
 H                  1.56773700    0.67854600   -1.57486300
 Al                -0.00593500    2.96143000   -0.00065200
 C                  1.26462300    3.86713800    1.18075100
 H                  1.94430200    4.51661400    0.62317200
 H                  0.75180900    4.49668200    1.91243800
 H                  1.87858600    3.15569400    1.74074900
 C                 -1.27960800    3.85888100   -1.18515800
 H                 -1.88637200    3.14497100   -1.74980600
 H                 -1.96618400    4.50219600   -0.62893900
 H                 -0.76826900    4.49379500   -1.91330300
 C                 -1.11906600    1.65609700    1.31806200
 H                 -2.01433200    2.24818700    1.10175300
 H                 -1.57163900    0.67638300    1.57725800
 H                 -0.68483600    2.00499900    2.25583600
 H                 -3.73548600    1.53543200   -1.08983800
 H                  0.46215300   -3.51244300   -1.45819300
 H                 -1.02877700   -4.13865000   -0.79632300
 H                 -5.03086700    0.78298300    0.86593200
 H                 -4.44931400   -1.29506800    2.06054400
 C                 -3.47178200    0.62672400   -0.56305400
 H                 -1.43538700    0.81160600   -2.78947300
 H                 -2.59782400   -2.72281100    1.31179300
 C                 -0.30549900   -3.32496200   -0.70649700
 H                  0.15044800   -1.34897100   -2.82772900
 H                 -0.14735800   -1.35458900    2.82572100
 H                  1.43317900    0.80985700    2.79344100
 H                  3.73227000    1.54351500    1.09529100
 H                  5.03151400    0.79709300   -0.85999800
 H                  4.45643100   -1.28039200   -2.05836200
 H                  2.60770400   -2.71408300   -1.31285400
 H                 -0.45120000   -3.51601300    1.45214200
 H                  1.04198400   -4.13636000    0.78864100
 C                 -4.18360500    0.20470000    0.52108800
 C                 -3.84895200   -0.99800700    1.21064500
 C                 -0.96452800   -2.01158900   -1.03105600
 C                 -0.63758900   -1.15556900   -2.11139700
 C                 -1.45150700   -0.00169400   -2.08083900
 C                 -2.37532700   -0.16036700   -1.00705800
 C                 -2.81296400   -1.78984000    0.80613400
 C                 -2.05754700   -1.39514100   -0.33666700
 C                  0.97022500   -2.01022700    1.02808000
 C                  0.64063300   -1.15740300    2.11015000
 C                  1.45133500   -0.00115100    2.08223400
 C                  2.37600300   -0.15515700    1.00850600
 C                  3.47101600    0.63514500    0.56678100
 C                  4.18491900    0.21659700   -0.51735600
 C                  3.85406600   -0.98592700   -1.20898700
 C                  2.81934000   -1.78057800   -0.80681700
 C                  2.06186300   -1.38944700    0.33563000
 C                  0.31575600   -3.32507800    0.70062400
66
[EBI2ZrMe2AlMe2]+-benzene backward
 Zr        1.618484378284     -0.116601632997     -0.533404043364
 C         2.192534200540      1.568772685706      1.042993279183
 H         2.647527475572      2.484763292030      0.667206047827
 H         1.977823362888      1.697115988328      2.110316872353
 H         3.020086492746      0.832229966246      1.093608776533
 Al        0.094941408626      2.053783237412      0.755509759094
 C        -0.933428727327      1.549135580197      2.344107126641
 H        -0.529248179530      1.985673175421      3.261186559276
 H        -1.962596636480      1.908587057160      2.256375439103
 H        -0.989797926394      0.467684975271      2.492337924784
 C         0.168011196616      3.851544984748     -0.009625603855
 H         0.760603858082      3.874719861129     -0.929536896852
 H        -0.827340906249      4.229172570436     -0.256178624483
 H         0.615052114503      4.571949025486      0.679796552448
 C        -0.569708835806      0.729241656508     -0.812485666617
 H        -0.865890342196      1.560899641768     -1.456735871429
 H        -0.457527679333     -0.098849714030     -1.545651084750
 H        -1.442101000629      0.399756091867     -0.240829665909
 C        -2.652846228785     -1.926888851892     -1.968474374745
 C        -3.214307133717     -0.764582058602     -2.485352286211
 C        -3.933503243065      0.088307293715     -1.656667578748
 C        -4.088522661429     -0.218013774570     -0.309340042227
 C        -3.525999133877     -1.379323495123      0.209088325246
 C        -2.810744263523     -2.235736485728     -0.621683665661
 H        -2.117518808362     -2.604928763574     -2.623683832815
 H        -3.107574483706     -0.532750167868     -3.537942402033
 H        -4.385119600667      0.984549201733     -2.062660459975
 H        -4.660225123345      0.439390101037      0.333414268840
 H        -3.666200371961     -1.628291507122      1.253955292171
 H        -2.401228366270     -3.156542515045     -0.222426106314
 H         0.634448755318      2.656722916944     -3.508789024817
 H         4.764033320466     -2.053395825189     -1.522078467339
 H         4.182217915965     -2.535195964579     -3.098335316202
 H        -0.920418072666      1.257907337020     -4.810837885335
 H        -0.627735389495     -1.189016603854     -4.944829215488
 C         0.760614334487      1.582259790480     -3.559932253641
 H         3.027463419347      2.521297909861     -1.801388915129
 H         1.258062517390     -2.309686571752     -3.846757817701
 C         3.860232548157     -2.160451048282     -2.123767975173
 H         4.648953117242      0.488539724816     -1.148054438784
 H         0.019597738030     -2.745809804791     -1.063399285769
 H        -0.695527481394     -1.523157303387      1.195489258237
 H         0.887156103673     -0.621582259320      3.539310233953
 H         3.194252405650     -0.443762247858      4.381467809014
 H         5.111991084013     -1.193645537221      3.024705536868
 H         4.790047208730     -2.197537135412      0.805867158304
 H         2.197563872932     -3.556023121242     -2.197598639284
 H         3.460846081088     -4.024197582456     -1.085788619585
 C        -0.097978354030      0.801533335065     -4.275336480682
 C         0.072106502249     -0.611923319713     -4.353848502087
 C         3.238172899682     -0.797883952796     -2.272350284404
 C         3.746988925093      0.413179133077     -1.741605347923
 C         2.883724325797      1.483785930694     -2.059738940759
 C         1.843383174005      0.962061524569     -2.881396662485
 C         1.112496370673     -1.242795138660     -3.734826313655
 C         2.044523154987     -0.459641276371     -2.992366232823
 C         2.108417575085     -2.536701571884     -0.347465836055
 C         0.698821722196     -2.417399546554     -0.287086826374
 C         0.316796681717     -1.744920164973      0.894688961657
 C         1.503352290223     -1.500253692530      1.646736207067
 C         1.726084689257     -0.944631438121      2.935975632279
 C         3.006665024309     -0.846082916235      3.394438893292
 C         4.115897120090     -1.281369667989      2.610811322656
 C         3.944114602296     -1.828737972169      1.372298570772
 C         2.619625591744     -1.968356518821      0.864862926347
 C         2.901017890489     -3.164595610015     -1.461830746463
66
[EBI2ZrMe2AlMe2]+-benzene backward in benzene
 Zr                 0.72778000    0.17836900    0.31365200
 C                  1.61313300   -1.34636800    1.91660400
 H                  1.76872700   -0.98126300    2.93136400
 H                  1.81085700   -2.42465200    1.89879000
 H                  2.48411100   -0.97524500    1.33887900
 Al                -0.47495600   -1.89870500    2.01679300
 C                 -0.76221500   -3.64501300    1.17371100
 H                 -0.10204900   -4.41592200    1.58022100
 H                 -1.78762800   -3.98148800    1.35300300
 H                 -0.61991800   -3.62754500    0.09009200
 C                 -0.95767000   -1.48411900    3.86743500
 H                 -0.76333700   -0.43474200    4.10926000
 H                 -2.01733500   -1.67231700    4.05839600
 H                 -0.39252400   -2.09157400    4.57895900
 C                 -1.50065400   -0.47630000    0.76650700
 H                 -2.12688000   -0.11952700    1.58799800
 H                 -1.55595300    0.37313900    0.05188900
 H                 -2.04236800   -1.25640200    0.22464600
 C                 -3.48106400    0.31111500   -2.08852800
 C                 -4.34658800    0.41098300   -1.00446400
 C                 -4.81843300   -0.73948200   -0.38313900
 C                 -4.42219300   -1.99088500   -0.84240900
 C                 -3.55433400   -2.09198500   -1.92462000
 C                 -3.08660600   -0.94040400   -2.55014600
 H                 -3.13273900    1.20953200   -2.58560300
 H                 -4.66359100    1.38499500   -0.65184000
 H                 -5.50074600   -0.66174700    0.45389000
 H                 -4.79559700   -2.88712800   -0.36320700
 H                 -3.25700100   -3.06719900   -2.29078200
 H                 -2.43088700   -1.02183600   -3.40947400
 H                 -1.67723600    2.12025300    3.13266800
 H                  3.50977500    2.51142000   -0.88498800
 H                  2.44898300    3.83558300   -1.30852600
 H                 -3.39689100    2.98996600    1.59676900
 H                 -2.83805900    3.60687400   -0.72658400
 C                 -1.43049200    2.38549900    2.11181100
 H                  1.17761300    1.41369100    3.28392800
 H                 -0.54111100    3.44663500   -1.57223800
 C                  2.47035800    2.76318800   -1.10037800
 H                  3.19087900    1.71273200    1.53924900
 H                 -0.57262900    0.53572300   -2.50959000
 H                 -0.55810900   -1.99953400   -1.67341200
 H                  1.64034500   -3.75243800   -0.72561800
 H                  4.04279000   -3.74656300   -0.18757100
 H                  5.40009700   -1.69981900   -0.41660500
 H                  4.41978700    0.39569000   -1.24370300
 H                  1.11387900    2.47514200   -2.77185300
 H                  2.75351200    1.96668900   -3.09786900
 C                 -2.37748800    2.86400100    1.25538800
 C                 -2.05436300    3.22202900   -0.08663200
 C                  1.65523900    2.45958000    0.12772000
 C                  2.15216500    1.95377600    1.35424000
 C                  1.09261300    1.76887900    2.26870700
 C                 -0.09664200    2.24388900    1.64403800
 C                 -0.78010300    3.12348100   -0.56687800
 C                  0.24380400    2.64637900    0.30357500
 C                  1.57925000    0.57226200   -1.97687300
 C                  0.29182600    0.00376100   -2.13313400
 C                  0.28810000   -1.32982500   -1.66718600
 C                  1.62270300   -1.64772600   -1.27832600
 C                  2.22941200   -2.84895600   -0.82069000
 C                  3.56031800   -2.83760700   -0.52249000
 C                  4.34594100   -1.65475800   -0.65708600
 C                  3.80435500   -0.48440400   -1.10485400
 C                  2.42057000   -0.45926400   -1.44562000
 C                  1.97813800    1.97948500   -2.32876800
45
[B(C6F5)4]−
 F        -3.337800537382      0.905341805413      3.567602478546
 C        -2.723810457852     -0.020045373328      2.826999588864
 C        -1.807584332303      0.333143493517      1.855692246479
 C        -3.003320316445     -1.359509720574      3.032641139930
 C        -1.143849827959     -0.575912407044      1.039404117365
 F        -1.570566568373      1.644433032743      1.706700240253
 C        -2.357813468409     -2.305527921276      2.263704313378
 F        -3.881662947480     -1.729687099399      3.965275470018
 C        -1.443901722718     -1.904152485501      1.297996730449
 B         0.000000000000      0.000000000000      0.000000000000
 F        -2.611973731745     -3.601039732252      2.462690684268
 F        -0.855423408206     -2.898758194044      0.621975269168
 C         1.143849827959      0.575912407044      1.039404117365
 C         0.575912407044     -1.143849827959     -1.039404117365
 C        -0.575912407044      1.143849827959     -1.039404117365
 C         1.443901722718      1.904152485501      1.297996730449
 C         1.807584332303     -0.333143493517      1.855692246479
 C         1.904152485501     -1.443901722718     -1.297996730449
 C        -0.333143493517     -1.807584332303     -1.855692246479
 C        -1.904152485501      1.443901722718     -1.297996730449
 C         0.333143493517      1.807584332303     -1.855692246479
 C         2.357813468409      2.305527921276      2.263704313378
 F         0.855423408206      2.898758194044      0.621975269168
 C         2.723810457852      0.020045373328      2.826999588864
 F         1.570566568373     -1.644433032743      1.706700240253
 C         2.305527921276     -2.357813468409     -2.263704313378
 F         2.898758194044     -0.855423408206     -0.621975269168
 C         0.020045373328     -2.723810457852     -2.826999588864
 F        -1.644433032743     -1.570566568373     -1.706700240253
 C        -2.305527921276      2.357813468409     -2.263704313378
 F        -2.898758194044      0.855423408206     -0.621975269168
 C        -0.020045373328      2.723810457852     -2.826999588864
 F         1.644433032743      1.570566568373     -1.706700240253
 C         3.003320316445      1.359509720574      3.032641139930
 F         2.611973731745      3.601039732252      2.462690684268
 F         3.337800537382     -0.905341805413      3.567602478546
 C         1.359509720574     -3.003320316445     -3.032641139930
 F         3.601039732252     -2.611973731745     -2.462690684268
 F        -0.905341805413     -3.337800537382     -3.567602478546
 C        -1.359509720574      3.003320316445     -3.032641139930
 F        -3.601039732252      2.611973731745     -2.462690684268
 F         0.905341805413      3.337800537382     -3.567602478546
 F         3.881662947480      1.729687099399      3.965275470018
 F         1.729687099399     -3.881662947480     -3.965275470018
 F        -1.729687099399      3.881662947480     -3.965275470018
45
[B(C6F5)4]− in benzene
 F         0.289798850663      3.451217096914      3.560315306100
 C        -0.510767902298      2.677306076916      2.824009009947
 C         0.001267134490      1.840065302687      1.852665504356
 C        -1.877803815260      2.707347774472      3.034177651507
 C        -0.772452855830      1.019672912542      1.039659491866
 F         1.334420061041      1.847178176625      1.700581669449
 C        -2.691051332737      1.897952713377      2.269072060451
 F        -2.399369236195      3.504141723288      3.966504222248
 C        -2.132000463248      1.071868145821      1.302974599112
 B        -0.000080895962     -0.001174002890      0.000150363778
 F        -4.010666247531      1.909474772117      2.471559772643
 F        -3.004906984675      0.309158147500      0.630730700951
 C         0.772392185707     -1.022123287013      1.039321327302
 C        -1.021044734542     -0.772758826702     -1.039688980574
 C         1.021014687185      0.771430499491     -1.038966785320
 C         2.131836085614     -1.072506652248      1.303141130766
 C        -0.000714850538     -1.842545656297      1.852874258596
 C        -1.073621167138     -2.132136043439     -1.303497971439
 C        -1.840899411414      0.001540181607     -1.852757433937
 C         1.072511281336      2.130969855968     -1.302055029066
 C         1.841268254367     -0.001789213376     -1.852632998969
 C         2.691572896332     -1.896714212537      2.270335387866
 F         3.004079036294     -0.309423000389      0.630483242118
 C         0.512004729619     -2.677793029500      2.825634671405
 F        -1.333826597291     -1.850860248847      1.700688761202
 C        -1.899072886381     -2.690557452190     -2.270450281248
 F        -0.311537393638     -3.005572136533     -0.631276042441
 C        -2.677333331354     -0.509856522602     -2.825151501535
 F        -1.848031655741      1.334605711587     -1.700035772422
 C         1.896987510561      2.690646617803     -2.269093798698
 F         0.310509356075      3.003485209421     -0.628615214394
 C         2.677200504763      0.510881620265     -2.824793238293
 F         1.849301806162     -1.334982892025     -1.700732006332
 C         1.879029212478     -2.705938352998      3.036355901818
 F         4.011231956179     -1.906031251009      2.473031194974
 F        -0.287893717309     -3.451179636752      3.563225224975
 C        -2.707339992319     -1.876760590587     -3.036127512978
 F        -1.910446843353     -4.010168885948     -2.473597352560
 F        -3.450204793529      0.291159943493     -3.562024366224
 C         2.706094445310      1.877954637413     -3.035054238956
 F         1.907305199100      4.010387805909     -2.471240296223
 F         3.451072024249     -0.289084582237     -3.561778906447
 F         2.401308083725     -3.500945528868      3.969809386513
 F        -3.502985739550     -2.397669058390     -3.969789198973
 F         3.501847546584      2.400126138163     -3.967941912914
57
[B(C6F5)4]—benzene
 F        -3.683920297502      0.977118790732      3.103946890165
 C        -2.992256442062      0.033699866926      2.461518656879
 C        -2.008422054203      0.367072127892      1.550645522889
 C        -3.247946937903     -1.301834063037      2.717923790908
 C        -1.251911748638     -0.557355713501      0.840021176117
 F        -1.794994127012      1.678173258387      1.362187576846
 C        -2.508474692594     -2.262846007601      2.058354428095
 F        -4.187719533731     -1.653674688874      3.594430954551
 C        -1.533095738902     -1.880634531733      1.145025637087
 B        -0.059205563332     -0.003617897577     -0.155994441442
 F        -2.742068482259     -3.554200216731      2.301866801307
 F        -0.872594420701     -2.886972830010      0.561015558761
 C         1.051372832618      0.581561601126      0.912129672330
 C         0.546239426182     -1.166121710358     -1.161178844257
 C        -0.588952840787      1.123767349749     -1.240716161695
 C         1.314839471332      1.914697767566      1.190861979282
 C         1.752668601644     -0.317191670126      1.705727494306
 C         1.882285366186     -1.448391263167     -1.403072101872
 C        -0.342756858913     -1.866964884176     -1.968890115908
 C        -1.903226779859      1.391828659625     -1.592038296517
 C         0.357224856174      1.804905294707     -1.998780118690
 C         2.232606372489      2.325366684499      2.146965748925
 F         0.686247087362      2.901533636475      0.537100926264
 C         2.694879117784      0.045606003402      2.648881387454
 F         1.530277559636     -1.633085233132      1.563443535514
 C         2.307444684448     -2.378636940986     -2.342902292418
 F         2.862154189453     -0.827621446955     -0.735687048080
 C         0.034599595419     -2.801341399807     -2.913585117504
 F        -1.659677900840     -1.647529929484     -1.841683678824
 C        -2.259284604974      2.292522414007     -2.587299807216
 F        -2.929204148985      0.784018168047     -0.982369252308
 C         0.049195460730      2.710107709110     -2.995817121579
 F         1.660716424195      1.594667205428     -1.767787632591
 C         2.937200245581      1.387294467274      2.873959866642
 F         2.434551350300      3.625001882871      2.382373289780
 F         3.359111646276     -0.877307978000      3.347315040934
 C         1.380190300407     -3.061400193006     -3.102315519887
 F         3.608885148296     -2.613941902534     -2.525375805403
 F        -0.874010914909     -3.449308947344     -3.646095369727
 C        -1.278889924938      2.958187826584     -3.293283247734
 F        -3.544016213599      2.515396883895     -2.874493435133
 F         1.008450765841      3.341446916518     -3.676192467419
 F         3.830906941176      1.772006277806      3.784759726823
 F         1.774002767667     -3.955541585724     -4.009927156422
 F        -1.605167586735      3.824550639106     -4.253111497100
 C         0.868092156574     -0.706409648624      5.231751054198
 C         1.672998723618      0.115906991436      6.009848694522
 C         1.511394218704      1.495511907160      5.959734814145
 C         0.544896153208      2.051326727572      5.130789474860
 C        -0.256611861652      1.229425036794      4.346591339582
 C        -0.093042816838     -0.150050239210      4.396191016251
 H         1.008159220141     -1.779895843621      5.252355742236
 H         2.437254586857     -0.317459364335      6.642895694521
 H         2.150705254717      2.137689330526      6.552625413102
 H         0.428592717932      3.126942393583      5.078209082289
 H        -0.996384470950      1.669682235325      3.689649415462
 H        -0.698623950130     -0.791075104476      3.766893656701
57
[B(C6F5)4]—benzene in benzene
 F         2.286038040030     -3.766005198162      1.535322737900
 C         1.641248189268     -3.212751535143      0.506099459438
 C         0.892941508325     -2.063323121916      0.669847966656
 C         1.731650379032     -3.784648623124     -0.750524774668
 C         0.190215428428     -1.432988175042     -0.350053240443
 F         0.861789284002     -1.547744602890      1.908762778433
 C         1.073195303976     -3.186168534649     -1.805484126771
 F         2.450203384294     -4.889819210856     -0.939679791000
 C         0.326688411861     -2.033853976104     -1.592111917951
 B        -0.591748387390     -0.020315634555     -0.015620698405
 F         1.156471073556     -3.724215206611     -3.024051365491
 F        -0.271392706751     -1.531897716259     -2.680112801748
 C         0.657898951710      1.027977985683      0.217396741493
 C        -1.631373124718      0.451678088660     -1.208715101485
 C        -1.610784018665     -0.130559023053      1.279016575649
 C         1.107730900155      1.527826322529      1.430336969460
 C         1.431393370354      1.400377143824     -0.874349617730
 C        -1.742674897579      1.715498940101     -1.768008714709
 C        -2.606264665793     -0.446455717510     -1.628436326142
 C        -2.094839563498     -1.290559315074      1.863736329262
 C        -2.171976451158      1.038793902695      1.779792707470
 C         2.207021770145      2.365483778229      1.548407162576
 F         0.489992349079      1.225682648973      2.582210951193
 C         2.515988513498      2.253175294630     -0.807394971045
 F         1.123424006031      0.925477195396     -2.092166332490
 C        -2.716442065430      2.056152386119     -2.697521392716
 F        -0.903469805361      2.705777522258     -1.437088712807
 C        -3.590994957896     -0.152380371910     -2.550864031377
 F        -2.614274472773     -1.691188038164     -1.126569200120
 C        -3.030534909581     -1.296790390315      2.889441917263
 F        -1.682489225628     -2.501610271041      1.463774975571
 C        -3.103224407788      1.080397792482      2.798889050593
 F        -1.802508245553      2.220435767696      1.263193301520
 C         2.911381251069      2.741857388610      0.423058267627
 F         2.600346737172      2.805034226331      2.747381207073
 F         3.186909504345      2.598214881377     -1.908145106934
 C        -3.646357540920      1.118310422606     -3.094381467081
 F        -2.766462295463      3.289578969748     -3.206250401944
 F        -4.487753510018     -1.070279049838     -2.918950173906
 C        -3.538251305412     -0.105214371244      3.363008299870
 F        -3.450901691491     -2.448844216581      3.417585826377
 F        -3.590764431897      2.241886785342      3.240704845175
 F         3.958715983066      3.558689295650      0.524225172562
 F        -4.588153000971      1.431959278733     -3.983659166903
 F        -4.438959013955     -0.095028875110      4.345246643312
 C         4.781497211089     -0.035114620029     -1.280367427702
 C         5.733696207726      0.804948970616     -0.716362134883
 C         5.803247850264      0.949185202675      0.664882606911
 C         4.919565661230      0.253551992498      1.481003292713
 C         3.961195147627     -0.581515813423      0.916850195921
 C         3.891471047453     -0.724016822489     -0.464238639486
 H         4.715691062260     -0.134843504159     -2.356645785655
 H         6.414957997303      1.355230739101     -1.353265902384
 H         6.537886990312      1.612733678618      1.103764496167
 H         4.966075461171      0.372514600462      2.556623837219
 H         3.266503185597     -1.109463681753      1.558381842321
 H         3.131082534262     -1.356222584638     -0.907057833744
82
[Cp2ZrMe][B(C6F5)4]-benzene isomer 1
 F         2.971565823257     -3.218467223152      1.415798912334
 C         2.036862082626     -3.060612994520      0.480965411141
 C         1.228491606870     -1.941712880325      0.461667137703
 C         1.866391523848     -4.027732300663     -0.495365845198
 C         0.225768234416     -1.718908721122     -0.474314228981
 F         1.436779200491     -1.028447084636      1.424697909682
 C         0.897098068700     -3.846641099120     -1.461845667744
 F         2.631805171710     -5.113706400092     -0.504011157106
 C         0.107158050301     -2.704926725583     -1.440632289065
 B        -0.580842234965     -0.289672756148     -0.422036486701
 F         0.734207249132     -4.763960063268     -2.412367009067
 F        -0.788069766992     -2.603133566363     -2.430508137899
 C         0.622060504461      0.785007118299     -0.785206439691
 C        -1.871438272900     -0.217491524103     -1.447071974658
 C        -1.306204204446      0.006270037003      1.030987294893
 C         1.255713787078      1.660672260285      0.082070676413
 C         1.200586137178      0.715134729853     -2.050446658169
 C        -2.165062658103      0.786725299535     -2.348989439729
 C        -2.875860793329     -1.172654438702     -1.320679644861
 C        -1.538298834735     -0.914946200719      2.042946796787
 C        -1.902572021929      1.241531682327      1.239537745598
 C         2.360631922539      2.424389414694     -0.274856245280
 F         0.825330142811      1.839021283486      1.342948980799
 C         2.295669643423      1.459984481672     -2.450490379056
 F         0.677964821043     -0.110950443926     -2.960177226048
 C        -3.339206310161      0.855693956985     -3.083250929475
 F        -1.309130044162      1.808910320189     -2.563096667481
 C        -4.057066737386     -1.157945790992     -2.039376620974
 F        -2.714739915066     -2.176807597351     -0.453351985341
 C        -2.275440529267     -0.627690520730      3.186704615102
 F        -1.064257374726     -2.158023085878      1.972469380102
 C        -2.650869241236      1.566637747364      2.352252361068
 F        -1.759036070629      2.218079080262      0.311419185010
 C         2.884144882376      2.329467623490     -1.547707708287
 F         2.904893761508      3.282608464472      0.598259381037
 F         2.778990044073      1.363584874844     -3.684120232289
 C        -4.295682250267     -0.126810940703     -2.933933386352
 F        -3.549439059191      1.882221678718     -3.916959388652
 F        -4.970271809764     -2.109293887439     -1.874995663503
 C        -2.839332167916      0.621541306836      3.344731862268
 F        -2.452849278324     -1.550642426154      4.125087879400
 F        -3.202967462335      2.783944616041      2.483745879450
 F         3.917508812823      3.084464419075     -1.906988668688
 F        -5.427993849946     -0.080061827406     -3.626184967671
 F        -3.553304680126      0.918510648152      4.425287496093
 C        -3.480628535442      5.400984318597     -2.310304076924
 C        -3.707857460056      6.596366002688     -1.591702595089
 C        -3.552770474225      6.311574117709     -0.217816963338
 C        -3.246760629495      4.935640059497     -0.085581468606
 C        -3.196021175744      4.372007380104     -1.376295171545
 C        -0.618290471876      4.593719921056     -3.278744626755
 C        -0.314624225119      5.934610893346     -3.611661343900
 C         0.752612504044      6.360221147289     -2.786089819905
 C         1.085158338543      5.294757980880     -1.926596290417
 C         0.225790764114      4.204109981129     -2.220317348099
 H        -3.541590020438      5.281511688378     -3.380983733431
 H        -3.948452712136      7.557190360594     -2.017262038293
 H        -3.662195063837      7.017406014233      0.590233136291
 H        -3.081498322612      4.399654735749      0.835050133738
 H        -2.976949971157      3.340876501544     -1.606854444450
 H        -1.367694519099      3.968386526217     -3.738001010278
 H        -0.789883639158      6.523254798995     -4.381571677533
 H         1.224104116347      7.329282365223     -2.815851711884
 H         1.882431888388      5.290245003355     -1.196116839743
 H         0.212176254525      3.240535294435     -1.734623764709
 Zr       -1.278993106135      5.970003425962     -1.289682109627
 C        -1.228778753927      8.226837460680     -1.522447735499
 H        -1.938705919674      8.714074592304     -0.850675088372
 H        -0.226342857850      8.605628655018     -1.297600448269
 H        -1.465453874357      8.549897795353     -2.539781528304
 C        -1.643774778669      6.695065791068      2.625646896856
 C        -0.825292821915      7.241058722578      1.643790703355
 C         0.075940222021      6.421495473811      0.959538128531
 C         0.118995541070      5.046437316300      1.228478170020
 C        -0.711590228190      4.509513599776      2.205890975641
 C        -1.579228577832      5.336353236438      2.910658170687
 H        -2.324818302617      7.332019877513      3.175690250298
 H        -0.853801779486      8.301993241242      1.430322038727
 H         0.806009778715      6.870753083080      0.291635400411
 H         0.839618698538      4.407591981730      0.734197409697
 H        -0.653134133366      3.451644683201      2.424845513600
 H        -2.214265324659      4.912517678438      3.677745630204
82
[Cp2ZrMe][B(C6F5)4]-benzene isomer 1 in benzene
 F         5.560961384671      1.868796932413      2.885553370392
 C         5.218563581120      1.507938135971      1.649003549983
 C         3.993002705556      0.928617686056      1.388709027207
 C         6.098788687788      1.716585399952      0.601470343732
 C         3.575772745937      0.514992431905      0.129310774649
 F         3.173355939247      0.756206732219      2.438948369096
 C         5.726787281276      1.342467476338     -0.673576503163
 F         7.285032588733      2.275973120602      0.821918986184
 C         4.483836927208      0.762165259230     -0.887608864902
 B         2.044675912651     -0.062028216386     -0.033609966931
 F         6.561049412939      1.550076342924     -1.691852707556
 F         4.204002070418      0.455372622314     -2.161143922855
 C         1.146067552197      1.280095811972      0.313291113529
 C         1.737076990016     -0.707858230065     -1.519700296850
 C         1.714771760265     -1.344801014367      0.950117320887
 C         0.423177943346      1.527844763034      1.469659052051
 C         1.233234644890      2.368629324068     -0.550237394307
 C         0.657030567603     -0.437764067988     -2.338830902821
 C         2.542719962571     -1.747986590991     -1.972065235091
 C         2.637773853169     -2.125358635087      1.630417660139
 C         0.414066419065     -1.827777190972      1.000479472026
 C        -0.183533304421      2.747304717526      1.744812128566
 F         0.253815284299      0.583072976326      2.409560893398
 C         0.639657742670      3.596164859813     -0.320807861410
 F         1.926259337772      2.245169425641     -1.687457255485
 C         0.387345271652     -1.116983042338     -3.517604539083
 F        -0.238149170226      0.519536857589     -2.023334716380
 C         2.323716786093     -2.447332963401     -3.143658152955
 F         3.604485529550     -2.116433460583     -1.244681432028
 C         2.299215004213     -3.277382043497      2.330190625930
 F         3.936127105242     -1.813498104263      1.646147052615
 C         0.034683849865     -2.971569576124      1.672871062924
 F        -0.569928433432     -1.157853055832      0.359060727680
 C        -0.080318656054      3.788256823599      0.845550443438
 F        -0.894973720945      2.913986857247      2.866316567322
 F         0.743043748102      4.585248011136     -1.203816661627
 C         1.228216293547     -2.129596270530     -3.929158632649
 F        -0.692065896445     -0.802887788643     -4.241967048718
 F         3.142801511050     -3.426255381961     -3.520720909014
 C         0.989232410721     -3.707885291002      2.351474003601
 F         3.231976930340     -3.977499117450      2.970118858996
 F        -1.240839496139     -3.383152819585      1.672681667609
 F        -0.684692757740      4.947513012936      1.085655796712
 F         0.987932254594     -2.794507705428     -5.054516634770
 F         0.644468874183     -4.811527082117      3.007198565312
 C        -4.172111536903     -1.091521042615     -2.365031852748
 C        -5.347808965884     -1.491672167166     -1.690834783351
 C        -4.969834486924     -2.029810491579     -0.441857309654
 C        -3.557569280541     -1.979606445992     -0.350728982914
 C        -3.062690024987     -1.396568804335     -1.534589450254
 C        -2.952642112346      1.769904386746     -2.006366319207
 C        -4.240471611947      2.354375703021     -2.014478697822
 C        -4.456928195898      2.954807044455     -0.751930921706
 C        -3.318170321406      2.715438492590      0.042123293724
 C        -2.390278080922      1.967389228761     -0.729263513806
 H        -4.124510360770     -0.654069183626     -3.350460757654
 H        -6.355477778120     -1.394464710120     -2.061437379095
 H        -5.640415440787     -2.424042652953      0.305308013437
 H        -2.956610772744     -2.325216003311      0.474759821015
 H        -2.024006855544     -1.212958425269     -1.762010255613
 H        -2.475882792689      1.252256343047     -2.823857035472
 H        -4.928651745559      2.367167986232     -2.846059254135
 H        -5.339628657900      3.497985347606     -0.455081395395
 H        -3.164043555050      3.070901393846      1.051675687083
 H        -1.422326812974      1.609561077813     -0.413345595198
 Zr       -4.332064928752      0.427558204514     -0.397060032507
 C        -6.556405246639      0.850612227570     -0.339058093154
 H        -7.118080853337     -0.026532529521     -0.011106141167
 H        -6.757913034075      1.672519783741      0.355602731268
 H        -6.951113358963      1.152553080996     -1.312776167852
 C        -4.921421635429     -1.636031302882      2.962412375656
 C        -5.376245844015     -0.393886393366      2.533811818802
 C        -4.458036096675      0.620876073395      2.252584958641
 C        -3.082075177438      0.370369716217      2.354921884103
 C        -2.638403075620     -0.877336014122      2.778161699346
 C        -3.558303208026     -1.871504433825      3.093808894149
 H        -5.632247385892     -2.415473099506      3.205066052896
 H        -6.437346400415     -0.194960926518      2.454269068688
 H        -4.817809253221      1.626975015018      2.053622497352
 H        -2.362741716605      1.159417092459      2.176783185340
 H        -1.576307945778     -1.053877660960      2.885352701852
 H        -3.207131878383     -2.836042842559      3.436852459967
82
[Cp2ZrMe][B(C6F5)4]-benzene isomer 2
 F         2.039091824307     -3.885792957403      1.329242856494
 C         1.507651139318     -3.195409753333      0.321696586199
 C         0.802789490998     -2.027396197183      0.549012010764
 C         1.710509276781     -3.613987971991     -0.980261943014
 C         0.236253207092     -1.244071297599     -0.451203430952
 F         0.684652971602     -1.646572880262      1.825942847642
 C         1.213518985359     -2.847342319393     -2.014498619605
 F         2.451013820315     -4.690814851061     -1.239041640666
 C         0.493097641148     -1.693044523379     -1.738149872397
 B        -0.565161049057      0.136632678096     -0.022930146196
 F         1.493579343911     -3.187494925031     -3.278466491180
 F         0.085470420012     -1.006233258998     -2.815551296623
 C         0.659648399361      1.111870811700      0.516128358643
 C        -1.418274485682      0.808446646091     -1.261819731413
 C        -1.731984546373     -0.122668294167      1.106865996702
 C         0.941426318994      1.443890084061      1.836071112859
 C         1.565558704332      1.625795969337     -0.400350796603
 C        -1.429401273023      2.139568371883     -1.648106394166
 C        -2.344802552016      0.011231747849     -1.925287969560
 C        -2.291570355205     -1.338924510546      1.465341909975
 C        -2.341029836618      0.984629545077      1.686217465584
 C         2.010531343185      2.251561337576      2.213555280690
 F         0.185788183779      1.001643030259      2.838647918235
 C         2.626732827767      2.446244509975     -0.075268547844
 F         1.434989793328      1.326467467395     -1.710046216145
 C        -2.264060172253      2.642224452305     -2.637079893945
 F        -0.613192516964      3.039235195195     -1.077879789806
 C        -3.194213424623      0.465785873144     -2.914987531997
 F        -2.432855860011     -1.289172749758     -1.610078299485
 C        -3.352134436588     -1.458218979106      2.353218483379
 F        -1.831078693348     -2.493135375192      0.963172905118
 C        -3.395373578196      0.915109466818      2.575019721799
 F        -1.886296049265      2.211212199883      1.386051089116
 C         2.858031165659      2.765171138644      1.250718429043
 F         2.225249247021      2.535927427183      3.493623911535
 F         3.442363429457      2.926822798844     -1.027105015844
 C        -3.152253585120      1.801524551768     -3.276725859521
 F        -2.215920370406      3.930874911292     -2.971201655551
 F        -4.046244299296     -0.357968629035     -3.520585225354
 C        -3.907737191143     -0.325787178478      2.913711144090
 F        -3.840955583512     -2.656895741394      2.664652464551
 F        -3.921909789652      2.016961085155      3.104544933385
 F         3.890572824013      3.534612611560      1.585783264471
 F        -3.957141748335      2.266801466493     -4.226339186231
 F        -4.923222422624     -0.423403236168      3.765149677312
 C         7.415940564824      1.535747849568     -2.487614734302
 C         7.840185847788      0.411887111571     -1.743029345468
 C         6.991767161081      0.287559163704     -0.623827648276
 C         6.069957566017      1.367050232249     -0.651302272172
 C         6.329270172860      2.135083735347     -1.798024544238
 C         4.975135988101      1.319307995727     -4.623515581562
 C         5.182100245903      0.024641996908     -5.152895228266
 C         4.140742286598     -0.805727926879     -4.683928952134
 C         3.287966953087     -0.026445040889     -3.873280488752
 C         3.807089573905      1.286748385348     -3.821407964057
 H         7.867472527046      1.898390447477     -3.398408938953
 H         8.655962107884     -0.243377055957     -1.999224347262
 H         7.045477855859     -0.477571986814      0.135056850896
 H         5.304896662056      1.568048648322      0.082065354358
 H         5.788606381228      3.019007659506     -2.097275886087
 H         5.583195085476      2.188757042775     -4.818394967093
 H         5.987969795166     -0.277738114904     -5.802613846497
 H         4.007794446343     -1.850985237839     -4.918871849103
 H         2.372150768383     -0.361459756890     -3.406033692375
 H         3.367055391460      2.117252616194     -3.291847427711
 Zr        5.538784968970     -0.096929899150     -2.654118196686
 C         6.861599079012     -1.773292298553     -3.405219815133
 H         7.394391032846     -2.240799502052     -2.573684590006
 H         6.255701315933     -2.536011174823     -3.902343731886
 H         7.612230138385     -1.438089631713     -4.125857090471
 C         5.359821936991     -2.628513021652      0.715639876606
 C         5.162937695723     -2.847894397776     -0.638817268128
 C         4.275999107642     -2.032858477654     -1.347883887025
 C         3.636881401361     -0.967180000242     -0.708458477218
 C         3.851172841216     -0.747473000505      0.652443111485
 C         4.695819007445     -1.586478588244      1.362128882067
 H         6.012898086433     -3.283210609429      1.278235931136
 H         5.649712184441     -3.673669388122     -1.140889719241
 H         3.999761001179     -2.305911859287     -2.365583519538
 H         2.893321978069     -0.377387858066     -1.232697142392
 H         3.313093242043      0.047447151278      1.154276983394
 H         4.828470962819     -1.440250236640      2.426401608605
82
[Cp2ZrMe][B(C6F5)4]-benzene isomer 2 in benzene
 F         0.128849302825     -3.823692677817     -2.275367693251
 C        -0.076730807223     -2.507791867286     -2.254421006830
 C        -0.881963860506     -1.926873810171     -1.292462538600
 C         0.560607908212     -1.696996179785     -3.175077184567
 C        -1.135722223081     -0.562827006099     -1.199762044189
 F        -1.437264204524     -2.759165049451     -0.402247222347
 C         0.380861847973     -0.330818705710     -3.100711002183
 F         1.394088829636     -2.216740071394     -4.073608148784
 C        -0.452905944716      0.206971061556     -2.129590583378
 B        -2.098044493200     -0.016532951396      0.025219935089
 F         1.059561604024      0.468568924012     -3.930613040663
 F        -0.535682792154      1.545802792599     -2.127910042418
 C        -1.164758525507     -0.285466285682      1.363485533948
 C        -2.539854784410      1.562521786023     -0.144716113501
 C        -3.558024009449     -0.775773195238      0.088798681554
 C        -1.344750270863     -1.277222718757      2.318937804306
 C        -0.030102834400      0.489388291906      1.560320376516
 C        -2.488655600234      2.556341562740      0.819880868194
 C        -3.166000475851      1.944154669810     -1.326223858386
 C        -4.145417676425     -1.541630917159     -0.905714482003
 C        -4.376915835291     -0.534695394203      1.186018067580
 C        -0.494839866936     -1.460795874431      3.404688222310
 F        -2.371200996260     -2.126705409860      2.253212773370
 C         0.830902654536      0.355918517479      2.631057276690
 F         0.282611685912      1.451493485602      0.668696407969
 C        -2.983043926553      3.838614199041      0.624084970110
 F        -1.945961189679      2.332557029187      2.026444224584
 C        -3.671378535531      3.206595473341     -1.566177701441
 F        -3.294463425384      1.050150298659     -2.318415302420
 C        -5.430292235833     -2.058752380018     -0.812208153128
 F        -3.494010486992     -1.831167984768     -2.041114468331
 C        -5.658444871004     -1.029314614839      1.323516825999
 F        -3.913015801439      0.217719984669      2.196540970023
 C         0.598735746375     -0.633537738317      3.569608785715
 F        -0.727362491109     -2.425948470582      4.289776494486
 F         1.891091201599      1.163784597517      2.765469601566
 C        -3.577402892396      4.168858418978     -0.576185785315
 F        -2.892232507335      4.753203964447      1.590245082511
 F        -4.246030822649      3.507136706901     -2.730245488045
 C        -6.192773299977     -1.804013744450      0.308910876728
 F        -5.936253737854     -2.795309285576     -1.801386353488
 F        -6.382796453251     -0.769882657425      2.411679311714
 F         1.427029227448     -0.792093557283      4.598097702848
 F        -4.055924532315      5.393165081877     -0.779153917979
 F        -7.425692284565     -2.291937169645      0.412854126730
 C         6.227201363809      0.709016122330      1.759285917860
 C         6.477592601537     -0.576011325228      1.226755221669
 C         5.332954281674     -1.369053319895      1.449364729607
 C         4.388868372559     -0.583852139800      2.162589986955
 C         4.937773370595      0.695359243898      2.353539668741
 C         4.630586847759      2.955878531394      0.066261759729
 C         5.084545167272      2.693192792352     -1.246691210391
 C         4.007585665515      2.143944741583     -1.976111276732
 C         2.887949574340      2.073908749132     -1.119155087565
 C         3.271230077249      2.563482743687      0.149871005983
 H         6.913010340510      1.542530196892      1.750175333183
 H         7.378746398513     -0.886565159679      0.724602078848
 H         5.208078736512     -2.400586727677      1.159319787841
 H         3.420907817166     -0.913336521608      2.506218676335
 H         4.458397245533      1.519602480194      2.857884356306
 H         5.208840002322      3.402446806445      0.859927309160
 H         6.076096397573      2.880168627011     -1.627543969039
 H         4.033278268122      1.845615520592     -3.013411153989
 H         1.896684507191      1.740557611505     -1.393698860340
 H         2.630899655093      2.653161099807      1.013354895427
 Zr        4.623202607684      0.472212920393     -0.131386004361
 C         6.216807167608     -0.082164353100     -1.636214983460
 H         6.491928535632     -1.134366995273     -1.531712950414
 H         5.844730581496      0.084560041966     -2.651195955526
 H         7.129697861349      0.508589224956     -1.523547557697
 C         3.549752217279     -3.504029202572     -0.755772964131
 C         3.791989947751     -2.448616377757     -1.622679064157
 C         3.095316837872     -1.247588199538     -1.460712962409
 C         2.201231863606     -1.092019494126     -0.396390904184
 C         1.972045651341     -2.156560429709      0.474444115623
 C         2.632576711350     -3.361170830352      0.284072675391
 H         4.061471585973     -4.446875859016     -0.898634757473
 H         4.482253345179     -2.561311478827     -2.448425641578
 H         3.169471323733     -0.480590112431     -2.229999222406
 H         1.611374288531     -0.187736347675     -0.302422640264
 H         1.242046414617     -2.048332269327      1.267614933724
 H         2.428317054510     -4.197487439548      0.940146924435
95
[Cp2ZrMe2AlMe2][B(C6F5)4]-benzene
 C                  4.65012200    1.31550300   -2.05826500
 C                  3.48896100    2.06188300   -1.75450700
 C                  2.36917100    1.32453400   -2.20168200
 C                  2.83140400    0.11210200   -2.75582300
 C                  4.24896500    0.10572300   -2.66576800
 C                  4.35451600   -2.32066000   -0.13513500
 C                  4.09166700   -1.91108600    1.19605900
 C                  2.69470000   -1.79181400    1.35027600
 C                  2.09120000   -2.14225600    0.11592500
 C                  3.11299500   -2.47840000   -0.79598900
 H                  5.66680700    1.60268400   -1.83919700
 H                  3.46146000    3.03022900   -1.27739000
 H                  1.33369100    1.62110500   -2.11863300
 H                  2.20880200   -0.66146200   -3.17743600
 H                  4.90623300   -0.67593100   -3.01662900
 H                  5.32939200   -2.50324900   -0.55931700
 H                  4.83636700   -1.71774100    1.95261500
 H                  2.16521100   -1.50182400    2.24551500
 H                  1.02949300   -2.15770800   -0.07442200
 H                  2.96538100   -2.79752800   -1.81558800
 Zr                 3.38794600   -0.02807100   -0.32339000
 C                  5.17964100    0.94666400    0.93433400
 H                  5.55216000    1.91996900    0.61387200
 H                  5.63883500    0.71321900    1.90302200
 H                  5.69675300    0.21412700    0.28393000
 F                 -6.61566100    2.81191000    0.91767200
 C                 -6.02878400    1.98150300    0.05898000
 C                 -4.82783500    1.37178600    0.36382900
 C                 -6.62180000    1.72293400   -1.16516000
 C                 -4.16689500    0.48489300   -0.47816700
 F                 -4.28724600    1.66618700    1.55588500
 C                 -5.99653600    0.86610800   -2.04875000
 F                 -7.77542500    2.29827100   -1.48691200
 C                 -4.79025600    0.27542100   -1.69824800
 B                 -2.69411300   -0.07904300   -0.01570200
 F                 -6.55119700    0.61945600   -3.23370800
 F                 -4.24856500   -0.52354000   -2.62820000
 C                 -1.78393000    1.29986800   -0.04963200
 C                 -2.12921200   -1.28381700   -0.99396500
 C                 -2.69006600   -0.81469600    1.45985900
 C                 -1.37005500    2.04166800    1.04651800
 C                 -1.53708800    1.90800500   -1.27690700
 C                 -0.89185600   -1.37523700   -1.59956200
 C                 -2.92036600   -2.41899100   -1.15753100
 C                 -3.79189400   -1.23390000    2.19176700
 C                 -1.47387700   -1.17436000    2.01790400
 C                 -0.74590400    3.27837500    0.94404300
 F                 -1.51291500    1.58390800    2.29620400
 C                 -0.90045100    3.12656400   -1.42709800
 F                 -1.92372800    1.29630500   -2.40340400
 C                 -0.46962600   -2.47146000   -2.33661900
 F                  0.02617700   -0.38174200   -1.49613400
 C                 -2.54672700   -3.53270500   -1.88681100
 F                 -4.12808000   -2.45704700   -0.59174800
 C                 -3.68970600   -1.91662400    3.39842800
 F                 -5.03490100   -1.00178000    1.76762600
 C                 -1.31817800   -1.84547200    3.21176800
 F                 -0.32533400   -0.84039400    1.37818600
 C                 -0.50036700    3.82406300   -0.29884100
 F                 -0.31372600    3.90795400    2.03695400
 F                 -0.65714200    3.63061200   -2.63715000
 C                 -1.29917100   -3.56148400   -2.48817500
 F                  0.75693500   -2.48428500   -2.88584200
 F                 -3.35995000   -4.57457200   -2.01205200
 C                 -2.44661200   -2.22449600    3.91656400
 F                 -4.78282100   -2.28521300    4.05854000
 F                 -0.09855600   -2.12631900    3.68320700
 F                  0.14495700    4.98183300   -0.41558400
 F                 -0.90364800   -4.61961700   -3.18632500
 F                 -2.33376800   -2.87659400    5.06811900
 Al                 3.50221200    1.58027200    2.15738800
 C                  3.43909500    0.50725500    3.80038700
 H                  3.98528400    1.01602500    4.59937200
 H                  2.41229700    0.38626100    4.15850100
 H                  3.86389900   -0.49525900    3.71405100
 C                  3.65192000    3.53058100    2.17990200
 H                  3.73095300    3.95649300    1.17582300
 H                  2.77389300    3.98162900    2.64988200
 H                  4.52396200    3.86607000    2.74683400
 C                  1.81006300    1.22868500    0.90307500
 H                  1.62518900    2.22874700    0.51236500
 H                  1.20116600    0.54770200    0.27157200
 H                  1.26150800    1.12969500    1.84927800
 C                  7.93981200   -1.61545000    0.08564100
 C                  7.70946700   -1.27758400   -1.24452800
 C                  7.93642200    0.02246400   -1.68125900
 C                  8.39314700    0.98558300   -0.78769600
 C                  8.62483100    0.64739700    0.54000800
 C                  8.39816600   -0.65277700    0.97698200
 H                  7.78178800   -2.63290400    0.42310100
 H                  7.38111400   -2.03402600   -1.94803800
 H                  7.77772400    0.27978500   -2.72187100
 H                  8.58282900    1.99554200   -1.12989400
 H                  8.98848000    1.39546600    1.23298700
 H                  8.59018500   -0.91834700    2.00899000
95
[Cp2ZrMe2AlMe2][B(C6F5)4]-benzene in benzene
 C                  4.70185400    1.33316700   -2.06977400
 C                  3.54543600    2.08031500   -1.75075700
 C                  2.42027100    1.35089400   -2.19940900
 C                  2.87521500    0.14334900   -2.77014100
 C                  4.29338300    0.13061100   -2.68745800
 C                  4.38685400   -2.32894500   -0.18226100
 C                  4.12556000   -1.93222000    1.15357600
 C                  2.72957700   -1.79825700    1.30462200
 C                  2.12532500   -2.12516100    0.06386600
 C                  3.14609300   -2.46372800   -0.84877700
 H                  5.72058600    1.61714500   -1.85527300
 H                  3.52701000    3.04512200   -1.26595000
 H                  1.38646700    1.65056000   -2.10850800
 H                  2.24962200   -0.62208300   -3.20193400
 H                  4.94490900   -0.64958700   -3.05242800
 H                  5.35940500   -2.52256800   -0.60665500
 H                  4.87029700   -1.76111800    1.91606600
 H                  2.20260400   -1.51187000    2.20227700
 H                  1.06418700   -2.12662000   -0.12984500
 H                  3.00189300   -2.76925200   -1.87311400
 Zr                 3.44614800   -0.02293800   -0.34430400
 C                  5.21189300    0.95392500    0.94218600
 H                  5.58773700    1.92650200    0.62290800
 H                  5.67874600    0.71461900    1.90583900
 H                  5.72583100    0.22154800    0.28676300
 F                 -6.63396400    2.79706100    0.98999200
 C                 -6.05006600    1.98233600    0.11195500
 C                 -4.84830400    1.36684800    0.40062100
 C                 -6.64853500    1.74776600   -1.11359100
 C                 -4.19007100    0.49580500   -0.45973000
 F                 -4.30572200    1.63958800    1.59735300
 C                 -6.02703500    0.90754600   -2.01438200
 F                 -7.80422000    2.33003600   -1.42016100
 C                 -4.81975700    0.30976200   -1.68021000
 B                 -2.71292200   -0.07630100   -0.01507900
 F                 -6.58738600    0.68287500   -3.20277700
 F                 -4.28489300   -0.47235800   -2.62889700
 C                 -1.80392400    1.30218200   -0.02738200
 C                 -2.15251300   -1.26285800   -1.01630500
 C                 -2.70448000   -0.84015300    1.44608500
 C                 -1.37963700    2.02060400    1.07997900
 C                 -1.56584100    1.93445600   -1.24358400
 C                 -0.91456600   -1.34299800   -1.62462300
 C                 -2.94155600   -2.39631000   -1.19379100
 C                 -3.80317400   -1.27639600    2.17125800
 C                 -1.48486200   -1.21264400    1.99077800
 C                 -0.75354200    3.25737100    0.99756800
 F                 -1.52242600    1.54123500    2.32238000
 C                 -0.92903100    3.15457100   -1.37422800
 F                 -1.96670300    1.34731200   -2.37954800
 C                 -0.49008000   -2.43101200   -2.37302500
 F                 -0.00372900   -0.34777000   -1.51270500
 C                 -2.56598700   -3.50043900   -1.93497800
 F                 -4.15227600   -2.44329200   -0.62874400
 C                 -3.69804500   -1.98856700    3.35963600
 F                 -5.05045000   -1.03376100    1.75723100
 C                 -1.32736200   -1.91467000    3.16694000
 F                 -0.34181100   -0.86419100    1.35522200
 C                 -0.51872800    3.82834100   -0.23575000
 F                 -0.32000600    3.86819600    2.10051600
 F                 -0.70108900    3.68539800   -2.57616700
 C                 -1.31860200   -3.52036200   -2.53530800
 F                  0.73331900   -2.43695100   -2.92239000
 F                 -3.37952500   -4.54308400   -2.07246000
 C                 -2.45419300   -2.31005100    3.86503600
 F                 -4.79141500   -2.37309400    4.01447600
 F                 -0.10926500   -2.21123000    3.62881700
 F                  0.12064500    4.99094100   -0.33394600
 F                 -0.92281100   -4.57155700   -3.24471600
 F                 -2.33896700   -2.99186100    5.00025400
 Al                 3.52975300    1.56175400    2.14992300
 C                  3.44777300    0.47738800    3.78508100
 H                  3.99559700    0.97861700    4.58779300
 H                  2.41828200    0.36252400    4.13779200
 H                  3.86824900   -0.52630700    3.69094200
 C                  3.64556800    3.51476700    2.19790200
 H                  3.71860000    3.95380900    1.19904400
 H                  2.76087400    3.94386200    2.67605400
 H                  4.51369400    3.85299000    2.76928600
 C                  1.83791500    1.21133700    0.88319200
 H                  1.64875200    2.21614900    0.50670600
 H                  1.23971000    0.53577400    0.23804800
 H                  1.29066100    1.09431000    1.82770500
 C                  7.93149900   -1.61313700    0.12247100
 C                  7.72531300   -1.26199000   -1.20872400
 C                  7.97482600    0.03893300   -1.63160600
 C                  8.42950000    0.98983500   -0.72345600
 C                  8.63754900    0.63822900    0.60507600
 C                  8.38849900   -0.66286400    1.02835200
 H                  7.75523200   -2.63113300    0.44952400
 H                  7.39821600   -2.00839400   -1.92363000
 H                  7.83489400    0.30615900   -2.67244100
 H                  8.63482900    2.00038200   -1.05463800
 H                  8.99876900    1.37664000    1.30974900
 H                  8.56043900   -0.93848900    2.06133100
94
[Cp2ZrMe][B(C6F5)4]-2benzene
 F         5.508578765734      2.264858485935      3.030681784047
 C         5.201357384583      1.882171552446      1.792917772068
 C         4.007203175509      1.246188820696      1.518491487378
 C         6.085398622830      2.124944755841      0.755377764391
 C         3.626226843544      0.807200313464      0.256059113493
 F         3.180119724129      1.042445739024      2.557908190587
 C         5.747610328634      1.728880068074     -0.523255971707
 F         7.241022779197      2.738028177998      0.988151429055
 C         4.535088892052      1.091624064865     -0.751380695820
 B         2.126189160227      0.156050533864      0.081223226126
 F         6.584343955133      1.969331311406     -1.530075478574
 F         4.286215273991      0.768168393824     -2.025676957876
 C         1.168352258438      1.474185453019      0.381571637396
 C         1.867200595245     -0.531315911716     -1.393967917465
 C         1.839583975090     -1.106484249584      1.104797418428
 C         0.428149535409      1.739200864648      1.523620899778
 C         1.219541726723      2.534462369881     -0.521139362382
 C         0.770619044650     -0.343529513927     -2.213844506665
 C         2.756914826444     -1.491645475420     -1.861805395036
 C         2.796125987113     -1.843904381436      1.790497227068
 C         0.550244562026     -1.602938983539      1.223380782757
 C        -0.227981852067      2.943818902908      1.748469008340
 F         0.284041476420      0.826872093908      2.500394191679
 C         0.580068744549      3.747971091730     -0.340104780294
 F         1.920328830851      2.396713351497     -1.649316241571
 C         0.562564012896     -1.019166589055     -3.404884936023
 F        -0.202168977660      0.537430715612     -1.887940768549
 C         2.619211292410     -2.159481397958     -3.064890951058
 F         3.826205543662     -1.807295516159     -1.121746430456
 C         2.495911933032     -2.963477082889      2.559841140635
 F         4.085224420235     -1.510632727655      1.754599174541
 C         0.207047870931     -2.710910348716      1.971720998529
 F        -0.466706780112     -0.984912203598      0.575541325020
 C        -0.157008532765      3.955310992415      0.813317809399
 F        -0.960078157395      3.122079715504      2.856413220549
 F         0.651327472083      4.705602294301     -1.258166111227
 C         1.501986744311     -1.926857659089     -3.848301353506
 F        -0.552091482768     -0.798891152399     -4.114751140649
 F         3.534290089394     -3.037008041472     -3.464956284140
 C         1.190512938214     -3.402222435373      2.655859284588
 F         3.455967016723     -3.616368650517      3.204762558593
 F        -1.064454561021     -3.140639389246      2.026585197595
 F        -0.811280419826      5.096463534837      1.005809871057
 F         1.334205186103     -2.565419866585     -5.000370889722
 F         0.879184404875     -4.470457876042      3.380761182193
 C        -3.906046939806     -1.221110063766     -2.264729058324
 C        -5.079376857188     -1.651411121289     -1.604951237093
 C        -4.711334271812     -2.108281568677     -0.321019759146
 C        -3.307504750255     -1.977061309417     -0.193001713357
 C        -2.807912649353     -1.423539314658     -1.389494182108
 C        -2.882511899175      1.726206186597     -2.021923106079
 C        -4.201279713095      2.234833594264     -2.075141354733
 C        -4.473721386692      2.876559867122     -0.844019101607
 C        -3.336311934746      2.738879459574     -0.024240922870
 C        -2.355108356273      2.012053115773     -0.746894697663
 H        -3.846840487908     -0.832061463637     -3.269547997953
 H        -6.079320968852     -1.627567933761     -2.007083160877
 H        -5.382094101434     -2.502719786010      0.425642128444
 H        -2.712835139859     -2.252559577379      0.663724314432
 H        -1.772483540403     -1.201535409631     -1.600097477574
 H        -2.359492512861      1.200909797274     -2.805674741618
 H        -4.874290916981      2.173788468525     -2.916817948657
 H        -5.390553800998      3.382021706022     -0.586625473830
 H        -3.212734913483      3.148736561012      0.968706947933
 H        -1.374693298957      1.725102625265     -0.399361660679
 Zr       -4.209442201790      0.379876419001     -0.377129850714
 C        -6.459602571716      0.672765803772     -0.385145303491
 H        -6.981019789210     -0.219583921943     -0.032439083793
 H        -6.731935010281      1.510618584573      0.265025677214
 H        -6.848107918098      0.908155517109     -1.379654525503
 C        -4.794580734261     -1.540483008890      3.080570452177
 C        -5.297563760915     -0.348835669252      2.571843159236
 C        -4.422122992065      0.694147943948      2.258881627945
 C        -3.039385143256      0.521647642245      2.412524206401
 C        -2.547159783355     -0.677783541707      2.914711697670
 C        -3.425533970607     -1.699141136660      3.259158883510
 H        -5.471984527462     -2.341663494009      3.347597725926
 H        -6.364073317601     -0.208378522854      2.450241208352
 H        -4.824682755575      1.667209081210      1.990850828875
 H        -2.353054085123      1.334490042394      2.211596105402
 H        -1.480802863483     -0.793700547096      3.055406462146
 H        -3.035191666149     -2.625431314499      3.660105690832
 C         1.117258663067     -4.226433493342     -1.004818888179
 C         1.782408797214     -5.029222091117     -1.923899442152
 C         1.173372549819     -5.357147237568     -3.128465379942
 C        -0.105470140358     -4.892098711893     -3.412611091311
 C        -0.775352880437     -4.097971839530     -2.490379276533
 C        -0.162287874898     -3.764157726981     -1.288081954054
 H         1.604671486695     -3.948743516436     -0.077536698172
 H         2.785231273263     -5.377154198344     -1.711405195221
 H         1.700213581038     -5.966739853279     -3.851472194919
 H        -0.573778176351     -5.140390447796     -4.356553366140
 H        -1.772436655688     -3.733114966721     -2.708440876563
 H        -0.687675382059     -3.142762592857     -0.574032598216
94
[Cp2ZrMe][B(C6F5)4]-2benzene in benzene
 F         5.446962442646      3.387502104877      1.963799585603
 C         5.127877731247      2.567181726941      0.962727696682
 C         3.923474599206      1.892907573835      0.949949585804
 C         6.010319662018      2.385355963941     -0.087632582814
 C         3.529019814751      1.012937235968     -0.050874135156
 F         3.100812835040      2.113897973141      1.989155518796
 C         5.660292977250      1.538438865415     -1.119060286489
 F         7.176617236629      3.024417247181     -0.104447867649
 C         4.438070775253      0.880389321337     -1.088915046901
 B         2.015709390334      0.368687620435      0.030276101041
 F         6.496516669123      1.365177506955     -2.142212851837
 F         4.181732276779      0.099854490479     -2.146420346491
 C         1.081891913722      1.715597992340     -0.202005910600
 C         1.746453247310     -0.827664538368     -1.070226972020
 C         1.709635648700     -0.400893431289      1.456885316105
 C         0.352655107637      2.410780557501      0.750857780686
 C         1.141861171670      2.345390353637     -1.442614040094
 C         0.652790752960     -0.951655473455     -1.907441460689
 C         2.620466687539     -1.906656361319     -1.126578563473
 C         2.652954177890     -0.838393164357      2.376083640781
 C         0.410166054614     -0.790342265511      1.748804953942
 C        -0.285112934727      3.618796916380      0.495095910827
 F         0.206956897702      1.947857810140      2.003649144014
 C         0.519435788278      3.543165802422     -1.742469512170
 F         1.837780787453      1.774724507375     -2.431829043784
 C         0.436926010383     -2.030577386660     -2.749324152408
 F        -0.302239075795      0.001432141357     -1.952666756901
 C         2.472555168341     -2.984408585912     -1.979349793797
 F         3.688697667374     -1.927242345003     -0.317716653844
 C         2.334075596690     -1.576262042519      3.510538612610
 F         3.950554258792     -0.565225058296      2.223574208731
 C         0.048175181478     -1.524669362751      2.860386568027
 F        -0.593017194781     -0.446459158887      0.909551786677
 C        -0.206424410044      4.190150796351     -0.757780430755
 F        -1.001433681234      4.223476434256      1.450642386574
 F         0.599638493353      4.072816020532     -2.959855417755
 C         1.361206797689     -3.053338739015     -2.800480141650
 F        -0.667829553812     -2.084669704088     -3.502497243412
 F         3.374923940390     -3.962507772803     -2.004062139125
 C         1.021557694267     -1.922090382651      3.759393662357
 F         3.285473636407     -1.953111093170      4.360170428377
 F        -1.228047437618     -1.878383205461      3.068595141516
 F        -0.839308130941      5.329412683959     -1.019851674211
 F         1.185730950717     -4.083143923766     -3.621466695073
 F         0.694780605762     -2.631416590088      4.834031243216
 C        -4.073088135815     -1.690878984652     -1.653349066922
 C        -5.253524638419     -1.829303540298     -0.888774491191
 C        -4.896970998157     -1.767332107741      0.475421677805
 C        -3.492183138230     -1.608498425552      0.555899032776
 C        -2.981052649413     -1.555724868664     -0.757035142985
 C        -2.997179427088      1.109619836622     -2.533783056374
 C        -4.301138428510      1.591648382408     -2.792713436911
 C        -4.561497115169      2.654655183806     -1.896328668969
 C        -3.431826133104      2.809429797101     -1.069124520019
 C        -2.466945139060      1.841263879824     -1.451602234328
 H        -4.008583229574     -1.710368198550     -2.730553949147
 H        -6.251115475305     -1.951854393809     -1.278620565951
 H        -5.576099551025     -1.843760524713      1.309741159187
 H        -2.907230283233     -1.540474388750      1.459456181408
 H        -1.942903912657     -1.435341446017     -1.027617465761
 H        -2.488534228233      0.316090605574     -3.058186223391
 H        -4.972405061996      1.232117264579     -3.557806923674
 H        -5.465848076001      3.240526520292     -1.858341309228
 H        -3.308795984121      3.558787093686     -0.299405406444
 H        -1.496351472138      1.682433144691     -1.007370962932
 Zr       -4.363989403315      0.510083285824     -0.519551043837
 C        -6.602750942247      0.801656429985     -0.688121849593
 H        -7.142527198691      0.118580454348     -0.028947976035
 H        -6.862975276201      1.829004285144     -0.413490086027
 H        -6.970145148825      0.641257858176     -1.705230971153
 C        -4.990127101918      0.041932070659      3.386937077421
 C        -5.472507891738      0.960765948688      2.461357144185
 C        -4.580981138993      1.803482244425      1.792521175273
 C        -3.201727777452      1.688164164129      2.019254839913
 C        -2.730491248698      0.762106462705      2.942545750615
 C        -3.625545481165     -0.048290062616      3.632875049060
 H        -5.680744769999     -0.595161411207      3.924365307344
 H        -6.536296937123      1.055453530740      2.284063186537
 H        -4.968813488411      2.611582756235      1.177813369600
 H        -2.503770313320      2.360815552917      1.536962515534
 H        -1.667621694323      0.699119201929      3.135046973195
 H        -3.253367753859     -0.757803932320      4.360392905341
 C         0.902704130039     -4.083097388753      0.685891400096
 C         1.539710091904     -5.196989839952      0.150689104915
 C         0.915423446674     -5.944491977663     -0.840211706124
 C        -0.350541087237     -5.586230696944     -1.290729906537
 C        -0.992079012819     -4.478958401950     -0.749404404766
 C        -0.363591271642     -3.726882805371      0.237190863166
 H         1.401876280844     -3.485901929981      1.440261978256
 H         2.531142885675     -5.468576931935      0.490530093722
 H         1.418875056284     -6.802436736376     -1.267567657035
 H        -0.831920173635     -6.165637101461     -2.068396750514
 H        -1.978901700042     -4.196542960089     -1.097540871930
 H        -0.868573230962     -2.864517960508      0.653817309161
107
[Cp2ZrMe2AlMe2][B(C6F5)4]-2benzene
 C                 -4.80574900   -1.48063900   -2.04870600
 C                 -3.66779400   -2.26580200   -1.75591800
 C                 -2.52723600   -1.56297500   -2.20686200
 C                 -2.95308200   -0.33393400   -2.75312600
 C                 -4.36906200   -0.28156500   -2.65348900
 C                 -4.36007200    2.14359700   -0.10346200
 C                 -4.09106300    1.71835300    1.22154600
 C                 -2.69745100    1.54123000    1.35102400
 C                 -2.10176500    1.86876900    0.10644500
 C                 -3.12485300    2.25186000   -0.78570300
 H                 -5.82983400   -1.73553400   -1.82456800
 H                 -3.66870200   -3.23709400   -1.28398000
 H                 -1.50140500   -1.89277500   -2.13118000
 H                 -2.30773500    0.42110300   -3.17440800
 H                 -5.00277600    0.52284700   -2.99627300
 H                 -5.33424300    2.36694700   -0.50953400
 H                 -4.82938500    1.55372200    1.99091000
 H                 -2.16543500    1.22501200    2.23638100
 H                 -1.04372400    1.84861700   -0.10475900
 H                 -2.97939500    2.56868200   -1.80651300
 Zr                -3.48927800   -0.18646100   -0.31689400
 C                 -5.32395700   -1.07797500    0.94335200
 H                 -5.74587400   -2.03203500    0.62608900
 H                 -5.76945600   -0.81846000    1.91168800
 H                 -5.80459000   -0.32361800    0.28970200
 F                  6.36576900   -3.47342200    0.89972700
 C                  5.81384100   -2.62910900    0.03126700
 C                  4.65018900   -1.95123900    0.33705200
 C                  6.40514100   -2.42550500   -1.20378900
 C                  4.02586600   -1.04553100   -0.51314800
 F                  4.10864300   -2.19875400    1.53974400
 C                  5.81387600   -1.55461500   -2.09681900
 F                  7.52309500   -3.06673500   -1.52719500
 C                  4.64448100   -0.89425000   -1.74484800
 B                  2.58777700   -0.39609500   -0.04497900
 F                  6.36546700   -1.36081900   -3.29303100
 F                  4.13532700   -0.08874300   -2.68669900
 C                  1.61013600   -1.73179400   -0.06738900
 C                  2.08133900    0.82838900   -1.02664100
 C                  2.63184500    0.32916400    1.43512600
 C                  1.18598000   -2.46374800    1.03207700
 C                  1.30861200   -2.31973700   -1.29257500
 C                  0.83733000    0.98852500   -1.60525200
 C                  2.94608100    1.89359200   -1.25797600
 C                  3.75843000    0.68927800    2.16192400
 C                  1.43780100    0.70773600    2.02652300
 C                  0.50517700   -3.67080900    0.93542300
 F                  1.37496700   -2.02397200    2.28246000
 C                  0.61537300   -3.50795800   -1.43645100
 F                  1.69751700   -1.72025400   -2.42463200
 C                  0.47457200    2.08433200   -2.37141200
 F                 -0.13984600    0.05682600   -1.45351400
 C                  2.64676100    2.98611400   -2.05125300
 F                  4.16222600    1.87788900   -0.70542400
 C                  3.69790400    1.32390200    3.39795100
 F                  4.98582700    0.43331300    1.70820100
 C                  1.32313800    1.32796800    3.25277700
 F                  0.26838400    0.44568200    1.39265900
 C                  0.20863600   -4.19589700   -0.30499000
 F                  0.06960000   -4.28871400    2.03357300
 F                  0.32374000   -3.99105000   -2.64461300
 C                  1.38555900    3.09137300   -2.61028600
 F                 -0.76942500    2.17614600   -2.87449300
 F                  3.55091000    3.93208700   -2.27882600
 C                  2.47310400    1.64133300    3.95498600
 F                  4.81304500    1.62952300    4.05361200
 F                  0.11962600    1.63318800    3.75080800
 F                 -0.49054400   -5.32269500   -0.41556100
 F                  1.05405600    4.13702300   -3.35860000
 F                  2.39990100    2.24424800    5.13531100
 Al                -3.67554300   -1.79931000    2.15598300
 C                 -3.56111900   -0.74559700    3.80831700
 H                 -4.17224500   -1.20714800    4.58885900
 H                 -2.53718100   -0.72250300    4.19325700
 H                 -3.88878500    0.29248400    3.72091000
 C                 -3.91162400   -3.74149700    2.16439900
 H                 -4.01932900   -4.15465600    1.15764000
 H                 -3.04957100   -4.23478600    2.62148500
 H                 -4.79181500   -4.04361400    2.73743000
 C                 -1.96870700   -1.51487200    0.90605700
 H                 -1.82540900   -2.52025600    0.51172200
 H                 -1.33105700   -0.85784100    0.27761800
 H                 -1.41750900   -1.44247100    1.85308000
 C                 -7.99465200    1.57810500    0.08210200
 C                 -7.75391100    1.25514600   -1.24993500
 C                 -8.01339100   -0.03001700   -1.71188200
 C                 -8.51345900   -0.99301500   -0.84170600
 C                 -8.75520100   -0.66975000    0.48791700
 C                 -8.49579900    0.61550300    0.95012500
 H                 -7.81083900    2.58452200    0.43897200
 H                 -7.39111800    2.01255500   -1.93525300
 H                 -7.84541900   -0.27539200   -2.75395800
 H                 -8.72874900   -1.99089600   -1.20377100
 H                 -9.15231100   -1.41754600    1.16258200
 H                 -8.69532200    0.86976400    1.98353300
 C                  0.59832000    5.68013200   -0.60336500
 C                  1.96477200    5.85902100   -0.42867400
 C                  2.67240300    5.02575300    0.42951500
 C                  2.01490400    4.00948500    1.11060200
 C                  0.64549400    3.83547100    0.94324400
 C                 -0.06237200    4.66938100    0.08569300
 H                  0.05054700    6.32403500   -1.27973900
 H                  2.48248100    6.63912700   -0.97202600
 H                  3.74062600    5.15332600    0.55020400
 H                  2.57032000    3.34861600    1.76467000
 H                  0.12697700    3.05860000    1.49281700
 H                 -1.13049900    4.53561400   -0.04102700
107
[Cp2ZrMe2AlMe2][B(C6F5)4]-2benzene in benzene
 C                 -4.85236000   -1.49555000   -2.07130100
 C                 -3.72028800   -2.28304100   -1.76362300
 C                 -2.57287500   -1.58626200   -2.20909200
 C                 -2.98979900   -0.35963600   -2.76748000
 C                 -4.40649700   -0.30093400   -2.67911200
 C                 -4.38776100    2.14685000   -0.13902900
 C                 -4.11906200    1.72700600    1.18818200
 C                 -2.72756400    1.53088300    1.31200500
 C                 -2.13327500    1.83870100    0.06138900
 C                 -3.15535800    2.23190400   -0.82833500
 H                 -5.87912600   -1.74845900   -1.85652700
 H                 -3.73203500   -3.25274400   -1.28845000
 H                 -1.54885900   -1.91924700   -2.12322900
 H                 -2.34022000    0.38960800   -3.19262200
 H                 -5.03344800    0.50355400   -3.03432900
 H                 -5.35927000    2.38567600   -0.54247200
 H                 -4.85599300    1.58315600    1.96360100
 H                 -2.19800400    1.21299300    2.19797600
 H                 -1.07734900    1.79945800   -0.15614000
 H                 -3.01495300    2.53948100   -1.85282300
 Zr                -3.54685200   -0.19784500   -0.33826700
 C                 -5.35761500   -1.09375300    0.94328500
 H                 -5.78407500   -2.04430400    0.62157400
 H                 -5.81096800   -0.83268300    1.90763100
 H                 -5.83321300   -0.33473100    0.28881900
 F                  6.39780200   -3.45036900    0.95683800
 C                  5.85004400   -2.61134400    0.07818300
 C                  4.68090600   -1.93733500    0.37027200
 C                  6.45285300   -2.41089400   -1.15103400
 C                  4.06024300   -1.03747600   -0.48864400
 F                  4.13152200   -2.18364100    1.57004100
 C                  5.86662400   -1.54586500   -2.05188100
 F                  7.57746800   -3.04942200   -1.46140500
 C                  4.69153800   -0.88855500   -1.71403100
 B                  2.61203100   -0.39386000   -0.03782700
 F                  6.42966400   -1.35408400   -3.24485000
 F                  4.19095000   -0.08831900   -2.66565000
 C                  1.64120000   -1.73288200   -0.06858300
 C                  2.10863500    0.82405400   -1.02761000
 C                  2.64079800    0.33638800    1.44015100
 C                  1.19547400   -2.45874300    1.02590200
 C                  1.36174500   -2.32612900   -1.29601800
 C                  0.86655800    0.97255400   -1.61604000
 C                  2.96670100    1.89481000   -1.25315800
 C                  3.75931300    0.70883800    2.17182200
 C                  1.43902200    0.71105800    2.02049400
 C                  0.51283200   -3.66376700    0.92202900
 F                  1.37129900   -2.01767100    2.27868300
 C                  0.66995000   -3.51349200   -1.44752800
 F                  1.77525800   -1.73279100   -2.42382900
 C                  0.50079100    2.06649100   -2.38387000
 F                 -0.09988600    0.03254900   -1.47275800
 C                  2.66470100    2.98489300   -2.04789900
 F                  4.18213200    1.88729800   -0.69357400
 C                  3.68727700    1.35237900    3.40183400
 F                  4.99402500    0.45624100    1.72911500
 C                  1.31374100    1.34055700    3.24144300
 F                  0.27887700    0.43733600    1.38053200
 C                  0.23969900   -4.19456600   -0.32107600
 F                  0.06271700   -4.27972400    2.01552600
 F                  0.40637400   -4.00477700   -2.65906900
 C                  1.40711700    3.07985000   -2.61567300
 F                 -0.73741500    2.14989700   -2.89522800
 F                  3.56513400    3.93780000   -2.26984800
 C                  2.45757800    1.66646900    3.94783100
 F                  4.79815200    1.67006300    4.06264700
 F                  0.10770200    1.64433600    3.73072100
 F                 -0.45381700   -5.32393000   -0.43938500
 F                  1.07495200    4.12264000   -3.36862200
 F                  2.37382800    2.27970800    5.12319500
 Al                -3.70604400   -1.79704400    2.14260700
 C                 -3.56813000   -0.73460100    3.78805500
 H                 -4.17120200   -1.19432600    4.57594100
 H                 -2.53956600   -0.70951700    4.16055900
 H                 -3.90024200    0.30173100    3.69639200
 C                 -3.91826600   -3.74251800    2.17142800
 H                 -4.01964300   -4.16629700    1.16845600
 H                 -3.05240700   -4.21951200    2.63865200
 H                 -4.79812700   -4.04413900    2.74533800
 C                 -1.99932300   -1.51770900    0.87924400
 H                 -1.85862700   -2.52724800    0.49448000
 H                 -1.36830100   -0.86623100    0.24070900
 H                 -1.44823900   -1.43565500    1.82526800
 C                 -7.98394500    1.57503000    0.12485300
 C                 -7.76695300    1.24170800   -1.20924100
 C                 -8.04706600   -0.04376700   -1.65928200
 C                 -8.54383300   -0.99672100   -0.77570400
 C                 -8.76308300   -0.66261900    0.55551300
 C                 -8.48286700    0.62281700    1.00619600
 H                 -7.78341400    2.58141000    0.47314100
 H                 -7.40693500    1.99098500   -1.90508300
 H                 -7.89732000   -0.29721900   -2.70217200
 H                 -8.77258000   -1.99507100   -1.12816700
 H                 -9.15733200   -1.40229500    1.24086500
 H                 -8.66327300    0.88510200    2.04120600
 C                  0.55592900    5.67448100   -0.63127200
 C                  1.91661000    5.87792900   -0.43602900
 C                  2.62809000    5.05140900    0.42597100
 C                  1.98006300    4.01695100    1.08926200
 C                  0.61665300    3.81781500    0.90073300
 C                 -0.09524400    4.64549300    0.04003700
 H                  0.00473400    6.31424700   -1.30890300
 H                  2.42628700    6.67406900   -0.96365500
 H                  3.69137100    5.20062700    0.56504000
 H                  2.53915600    3.36186800    1.74620400
 H                  0.10434800    3.02516000    1.43321400
 H                 -1.15845100    4.49200200   -0.10369900
89
[Me2CCp2ZrMe][B(C6F5)4]-benzene
 F         0.253447158010     -3.763527715923     -2.202633885220
 C         0.025454236644     -2.452340455373     -2.162014275046
 C        -0.848806860597     -1.905288131101     -1.240658215600
 C         0.711596098698     -1.609904980347     -3.016859907304
 C        -1.122042496070     -0.545557131311     -1.129056686658
 F        -1.454880952122     -2.765089169184     -0.415510328657
 C         0.515189587222     -0.247730077544     -2.916280203967
 F         1.619834974806     -2.095409996547     -3.862608128204
 C        -0.384119445586      0.256538414722     -1.986323066176
 B        -2.186044463659     -0.046601812780      0.031672098374
 F         1.251451103494      0.579261288177     -3.669274153371
 F        -0.468291075032      1.594157674844     -1.945065916978
 C        -1.367807795082     -0.364186247372      1.434621506019
 C        -2.616596016001      1.537161604528     -0.113120057953
 C        -3.638108332078     -0.814215890789     -0.058838592913
 C        -1.629287208750     -1.386724554432      2.338372044501
 C        -0.263400978954      0.409877922790      1.760744646107
 C        -2.649211766803      2.493450058070      0.889763490433
 C        -3.144793798445      1.961702915835     -1.327534937404
 C        -4.129798996741     -1.548508148415     -1.126504524044
 C        -4.549561691008     -0.614703878679      0.971577402236
 C        -0.888031808371     -1.594536889591      3.498039254315
 F        -2.632736202592     -2.240565145480      2.148170068888
 C         0.485373132051      0.253494688503      2.909053760765
 F         0.130859649611      1.396566644096      0.928035927353
 C        -3.132288329099      3.781486648242      0.702898150322
 F        -2.204400095862      2.224143007450      2.126615614797
 C        -3.635535748796      3.231466195613     -1.560635731449
 F        -3.181714865595      1.105505725111     -2.359085505217
 C        -5.413961657359     -2.074753160464     -1.162940970679
 F        -3.377053241894     -1.796105445216     -2.207802510069
 C        -5.834733362985     -1.119513132458      0.980484961635
 F        -4.176837987248      0.102660913929      2.042886748068
 C         0.173301035029     -0.761799060149      3.794433305540
 F        -1.193967974769     -2.586107948934      4.328204779682
 F         1.526012516310      1.063273702657      3.168663289968
 C        -3.628048231541      4.155449784180     -0.529584857566
 F        -3.124421360244      4.658337805034      1.705804291079
 F        -4.111903423217      3.575551441051     -2.754935831979
 C        -6.272542510431     -1.861301090191     -0.103458829698
 F        -5.825939537892     -2.779494774446     -2.214880937963
 F        -6.651659886597     -0.902187521031      2.008727964887
 F         0.899134870116     -0.941350391651      4.894176859737
 F        -4.092849723265      5.385159515164     -0.725080744278
 F        -7.504888506993     -2.358168524774     -0.123569834378
 Zr        4.594760832763      0.514191488709      0.014532340412
 C         6.084073361006      0.162742726042     -1.649368060189
 H         6.535746027547     -0.828366918340     -1.556057793989
 H         5.551747722469      0.209377756502     -2.606292587261
 H         6.897643979226      0.888349935024     -1.703831675859
 C         3.685625964806     -3.374435756702     -0.285429757679
 C         3.851795390224     -2.361103896689     -1.222197987512
 C         3.058209772671     -1.214189667695     -1.143566928272
 C         2.145020519253     -1.055904524082     -0.093463626106
 C         1.987149216511     -2.078637091720      0.839173263457
 C         2.744390645116     -3.238798878627      0.729749825455
 H         4.270995098255     -4.281356614800     -0.363705636515
 H         4.551310195034     -2.473715242920     -2.040366032338
 H         3.086940236195     -0.483670612409     -1.953026058215
 H         1.495786024437     -0.188441459418     -0.061248100929
 H         1.235714378852     -1.981862949625      1.612714673097
 H         2.592302471502     -4.046004484699      1.434987267887
 C         2.840076640632      2.213895304424     -0.788273003841
 C         4.014408738905      2.514614116907     -1.500321615734
 C         5.009363576241      2.888431821591     -0.564224684730
 C         4.447552061160      2.838565400869      0.741216459797
 C         3.105754627753      2.402748251899      0.592543886085
 C         4.677385388541      0.272132515704      2.471259221160
 C         5.191051408267     -0.968021335572      2.010512347639
 C         6.411049088694     -0.718312875724      1.359417433635
 C         6.650752049810      0.675198080409      1.402868764340
 C         5.584795776824      1.299896877151      2.108103280344
 H         1.883435383200      1.940343736392     -1.213176428040
 H         4.136777730561      2.476868580250     -2.571587836992
 H         6.023550354981      3.161872217086     -0.810064449815
 H         2.395146352350      2.244497143297      1.389228682567
 H         3.742482465897      0.408611607817      2.994258016238
 H         4.731976407065     -1.933106005839      2.156814488333
 H         7.052862847591     -1.453927847211      0.901182402550
 H         7.499219864575      1.174397814145      0.961436656526
 C         5.238815346180      2.790056200142      2.050712821454
 C         4.380483841363      3.213586309276      3.240216057036
 H         3.471527408224      2.620843057894      3.330065317089
 H         4.949523981540      3.102337124168      4.164177669340
 H         4.089938632796      4.259274336125      3.131688929448
 C         6.492581532268      3.656909050524      1.983339099436
 H         7.070124140912      3.544824541204      2.901861108952
 H         7.138223224575      3.393571047140      1.145718939335
 H         6.211280832913      4.705014685567      1.874010430469
89
[Me2CCp2ZrMe][B(C6F5)4]-benzene in benzene
 F        -0.568370726400     -4.468684162039     -0.995180979687
 C        -0.650849765803     -3.191404500084     -1.363127275568
 C        -1.387752576048     -2.281683501245     -0.627842282621
 C         0.042173520551     -2.750223981842     -2.474849330223
 C        -1.511538211266     -0.933065448785     -0.944711426312
 F        -2.018699445344     -2.761798579712      0.450749474289
 C        -0.009352061286     -1.412479048420     -2.808959288756
 F         0.813421732615     -3.585609607609     -3.168028464058
 C        -0.771117226264     -0.536454100520     -2.047860281826
 B        -2.413926539666      0.029614203005      0.046249838422
 F         0.730461532225     -0.960605778463     -3.828045165617
 F        -0.722898478924      0.746070776964     -2.437168701152
 C        -1.520654792886      0.055112589793      1.436369707553
 C        -2.686649227868      1.533111602788     -0.572187938067
 C        -3.945698185815     -0.532332618239      0.269716751946
 C        -1.813662504160     -0.595664685050      2.627216329347
 C        -0.306245850005      0.727460862144      1.442312860293
 C        -2.527593404337      2.747870838753      0.075782508146
 C        -3.273143773555      1.627778934129     -1.829357043820
 C        -4.602834806905     -1.491336893237     -0.484578711278
 C        -4.741925704668      0.094183884536      1.221435428649
 C        -0.995458739879     -0.544891873419      3.750744764648
 F        -2.927383458768     -1.316322924959      2.769570718747
 C         0.527754434145      0.818249753625      2.537970883016
 F         0.113753385500      1.353734760572      0.323909012055
 C        -2.884901729852      3.966327987076     -0.485188810144
 F        -2.009045595322      2.818785578223      1.311085074471
 C        -3.643601110295      2.815938565782     -2.427338621831
 F        -3.496933660841      0.507994787499     -2.534068962363
 C        -5.935056821895     -1.831546364397     -0.293295034366
 F        -3.977181369601     -2.158024897352     -1.465431724047
 C        -6.068935485575     -0.211755415074      1.448064477526
 F        -4.208316887353      1.056504907104      1.990524943465
 C         0.181847409791      0.175100773334      3.712464058568
 F        -1.338626262463     -1.183173181315      4.866161269791
 F         1.678585760139      1.504059198224      2.472090896912
 C        -3.445322807840      4.003489454783     -1.745117261179
 F        -2.696232016219      5.102041178591      0.187620960447
 F        -4.187238394737      2.833261136734     -3.643934115088
 C        -6.674161586158     -1.190346577379      0.679250086162
 F        -6.508655196913     -2.769326918885     -1.047330632293
 F        -6.769669978450      0.420343527997      2.389102202838
 F         0.981711386400      0.234152464440      4.772783309821
 F        -3.792997676352      5.163049273807     -2.296329424053
 F        -7.951942504564     -1.504386429476      0.873632428584
 Zr        4.458700820696     -0.264770612208     -0.523416363358
 C         5.750298616147     -1.258704615518     -2.085349963614
 H         6.119653656600     -2.220291992542     -1.719659360626
 H         5.136633545861     -1.438472992168     -2.975734207903
 H         6.614047345695     -0.672987842605     -2.405059904261
 C         3.188165761283     -3.907377138803      0.411195322582
 C         3.334048536470     -3.241991544359     -0.801468523018
 C         2.641407619614     -2.048707451478     -1.020395128035
 C         1.851931781341     -1.492228470592     -0.004889875858
 C         1.713535422875     -2.168772215803      1.204544135963
 C         2.367140252148     -3.380012505209      1.401984271709
 H         3.697279357412     -4.848295673071      0.573227474836
 H         3.939775747307     -3.664971869973     -1.592676065676
 H         2.649892452651     -1.596311416493     -2.012203723787
 H         1.282192426210     -0.588802606255     -0.191086011638
 H         1.057544549230     -1.768245903982      1.967450844721
 H         2.232727405060     -3.917281650212      2.332134932029
 C         2.803595907319      1.300702939808     -1.714295753194
 C         3.940035386681      1.253525642253     -2.540451780376
 C         5.033059540287      1.777917516556     -1.808569782047
 C         4.572765823030      2.173859357239     -0.522685440426
 C         3.190831523466      1.858078742257     -0.467828414012
 C         4.731623395971      0.214875422061      1.883413586741
 C         5.101522670005     -1.152213069501      1.784981699120
 C         6.277642395538     -1.229930298224      1.019168992589
 C         6.631911857766      0.083119569304      0.630008032419
 C         5.684453801757      0.992830656980      1.177686422892
 H         1.797793140032      1.014343144044     -1.990648955322
 H         3.977690607996      0.889496364863     -3.555421585655
 H         6.045165551604      1.857184864857     -2.174128164172
 H         2.535082355974      2.017370458896      0.374350472739
 H         3.860091835240      0.594275675687      2.395922161161
 H         4.584146533039     -1.980388229239      2.243254276400
 H         6.816280474600     -2.129209084888      0.765313187005
 H         7.476939780708      0.341638510933      0.010664970732
 C         5.458916508279      2.429097345675      0.698834072611
 C         4.735984400173      3.265927678789      1.751190338663
 H         3.790606785113      2.821964396592      2.059814813294
 H         5.365559827551      3.369954205597      2.635791225824
 H         4.526683211508      4.258988718840      1.351703808807
 C         6.770368708642      3.105908658290      0.311546093142
 H         7.406640853037      3.208631708851      1.191500180774
 H         7.324184508422      2.544864613229     -0.440820133108
 H         6.567724722573      4.099211439115     -0.090773692010
102
[Me2CCp2ZrMe2AlMe2][B(C6F5)4]-benzene
 Zr                -3.59761900    0.27256100    0.42905000
 C                 -2.32995800    2.25899400    0.73908700
 H                 -2.50032800    2.73417800    1.70472800
 H                 -1.59712100    1.44542200    0.91206900
 H                 -1.70355600    2.93494900    0.14443800
 F                  6.50667400   -3.12295200   -1.32770900
 C                  6.02742000   -1.88510300   -1.43068400
 C                  4.88023700   -1.50708200   -0.76125800
 C                  6.67750700   -0.95765900   -2.22644700
 C                  4.33007700   -0.23131400   -0.80927700
 F                  4.27778300   -2.45093600   -0.02233800
 C                  6.16065600    0.31796400   -2.33046400
 F                  7.78054900   -1.29447600   -2.88666800
 C                  5.00587600    0.65329000   -1.63637500
 B                  2.89887000    0.03876200   -0.04225400
 F                  6.76920800    1.21545400   -3.10306500
 F                  4.57125900    1.90725900   -1.81994500
 C                  1.86665700   -0.90347700   -0.92539400
 C                  2.49755100    1.63977800    0.00804600
 C                  2.89037100   -0.36734400    1.55595300
 C                  1.39663200   -2.16049400   -0.56795500
 C                  1.54668100   -0.52092100   -2.22444200
 C                  1.31053400    2.23980900   -0.36920200
 C                  3.41882400    2.51642300    0.57491900
 C                  3.98301800   -0.66399200    2.35811500
 C                  1.68572800   -0.32949800    2.23924500
 C                  0.63141300   -2.95722900   -1.41043300
 F                  1.63598100   -2.67695100    0.64574200
 C                  0.76038200   -1.26782700   -3.08271100
 F                  2.01103300    0.63903200   -2.70197200
 C                  1.07519400    3.60364000   -0.27841700
 F                  0.27869200    1.51605100   -0.86138700
 C                  3.22277400    3.87852100    0.70436100
 F                  4.58904000    2.04033100    1.01097200
 C                  3.87757900   -0.95091600    3.71440600
 F                  5.21952200   -0.68895500    1.86094900
 C                  1.52710300   -0.61491300    3.57821400
 F                  0.54563300   -0.00903900    1.57181300
 C                  0.29610100   -2.50419800   -2.66939100
 F                  0.18402000   -4.14940000   -1.00390400
 F                  0.44190900   -0.81378000   -4.29336500
 C                  2.03320300    4.43330800    0.26506700
 F                 -0.08390300    4.12507600   -0.70797600
 F                  4.15630900    4.65857200    1.23914600
 C                  2.64191500   -0.93291000    4.33214100
 F                  4.96042400   -1.23930600    4.42878100
 F                  0.31228400   -0.58397800    4.14344800
 F                 -0.47795600   -3.23575100   -3.46611800
 F                  1.81391600    5.73945900    0.36886700
 F                  2.52399300   -1.20732300    5.62673100
 C                 -5.43494200    1.53045200   -0.39273500
 H                 -5.73287200    0.46156400   -0.49550500
 H                 -6.09989200    1.93736600    0.37010000
 Al                -3.86051900    3.02761500   -0.54909200
 C                 -4.59602200    4.53619500    0.45788600
 H                 -3.86647800    5.34486300    0.54784200
 H                 -5.47723200    4.95790800   -0.03210700
 H                 -4.89034600    4.24838300    1.47087200
 C                 -3.25751100    3.12881300   -2.41344000
 H                 -3.76286000    3.94365200   -2.93849600
 H                 -2.18513300    3.33486600   -2.47384400
 H                 -3.44374700    2.21694500   -2.98608200
 H                 -5.77215600    1.91740000   -1.36106300
 C                 -5.05893500   -0.05692800    2.50481100
 C                 -3.83162600    0.43707900    2.97985700
 C                 -2.82242600   -0.50779800    2.65589700
 C                 -3.42470100   -1.60271800    1.98283900
 C                 -4.81187500   -1.30810300    1.88383600
 C                 -3.69468900   -1.65802400   -1.09504700
 C                 -3.40267000   -0.57403500   -1.96298200
 C                 -2.13422600   -0.07525700   -1.61893800
 C                 -1.64045600   -0.85132000   -0.53665200
 C                 -2.59681000   -1.84962700   -0.21059200
 H                 -6.02252700    0.41965600    2.60226400
 H                 -3.68102800    1.36260500    3.51322200
 H                 -1.76786700   -0.40196400    2.87336800
 H                 -5.55758000   -1.92174600    1.40115200
 H                 -4.60818900   -2.23251000   -1.10383000
 H                 -4.04268000   -0.20867800   -2.75215200
 H                 -1.61350000    0.74471700   -2.08972300
 H                 -0.69440300   -0.68035700   -0.04508000
 C                 -2.67953900   -2.62069400    1.11411900
 C                 -3.47332800   -3.91470500    0.95327200
 H                 -4.47894000   -3.74327100    0.56701400
 H                 -2.95260200   -4.57838700    0.26181500
 H                 -3.56339700   -4.41475900    1.91835500
 C                 -1.29921200   -2.92289600    1.68830900
 H                 -0.78206700   -3.64774700    1.06183600
 H                 -0.67250200   -2.03449200    1.75684300
 H                 -1.40304300   -3.33945400    2.69153700
 C                 -7.36441800   -1.95588500   -0.79700700
 C                 -7.20119100   -1.49609600   -2.09968100
 C                 -7.77179800   -0.28834500   -2.48483000
 C                 -8.50232900    0.45880500   -1.56820200
 C                 -8.65879700    0.00288200   -0.26469900
 C                 -8.08954400   -1.20495800    0.12211900
 H                 -6.94998100   -2.91513400   -0.50571900
 H                 -6.64967000   -2.08844100   -2.82013700
 H                 -7.65745700    0.06380900   -3.50237300
 H                 -8.95370900    1.39512900   -1.87116200
 H                 -9.23497100    0.58213200    0.44581100
 H                 -8.23092500   -1.57143100    1.13198200
102
[Me2CCp2ZrMe2AlMe2][B(C6F5)4]-benzene in benzene
 Zr                -3.65135600    0.27428400    0.42022800
 C                 -2.38206500    2.27142400    0.70822700
 H                 -2.56138400    2.77888800    1.65580300
 H                 -1.65422900    1.46429800    0.91998900
 H                 -1.75183300    2.92532900    0.09374300
 F                  6.49609800   -3.16142600   -1.32173900
 C                  6.02141400   -1.92140200   -1.43866100
 C                  4.88446100   -1.52748200   -0.76143800
 C                  6.66714200   -1.01085600   -2.25607100
 C                  4.33949000   -0.25004400   -0.82192100
 F                  4.28841100   -2.45881600   -0.00132600
 C                  6.15556000    0.26499700   -2.37261800
 F                  7.76138700   -1.36404200   -2.92469000
 C                  5.01114900    0.61728500   -1.67015500
 B                  2.91595400    0.03912200   -0.04384900
 F                  6.76038100    1.14862000   -3.16656100
 F                  4.58330100    1.87197600   -1.86897900
 C                  1.87072200   -0.90822400   -0.90390600
 C                  2.52395000    1.64205400   -0.01088400
 C                  2.92521200   -0.34492200    1.55920200
 C                  1.39392200   -2.15567800   -0.52351300
 C                  1.54434100   -0.54406600   -2.20608300
 C                  1.33178400    2.23931100   -0.37920700
 C                  3.45333800    2.52256700    0.53444300
 C                  4.02486000   -0.63263200    2.35340200
 C                  1.72673900   -0.29113800    2.25427600
 C                  0.61902900   -2.96096800   -1.34836400
 F                  1.64332700   -2.65641200    0.69511000
 C                  0.74991300   -1.29986000   -3.04789800
 F                  2.01448000    0.60615100   -2.70563800
 C                  1.09862800    3.60434900   -0.29629700
 F                  0.29726800    1.51249400   -0.85367100
 C                  3.26004600    3.88516000    0.65430800
 F                  4.63187700    2.04971100    0.95875100
 C                  3.93405600   -0.89617800    3.71465700
 F                  5.25864200   -0.67117800    1.84259100
 C                  1.58315200   -0.55269500    3.60015600
 F                  0.58541100    0.02335400    1.59309300
 C                  0.28073300   -2.52636400   -2.61276400
 F                  0.17131700   -4.14510400   -0.92165800
 F                  0.43135100   -0.86436100   -4.26618200
 C                  2.06526100    4.43675000    0.22718500
 F                 -0.06323900    4.12341800   -0.71377300
 F                  4.20347300    4.66989000    1.16968300
 C                  2.70625600   -0.86221800    4.34541800
 F                  5.02601200   -1.17687600    4.42205700
 F                  0.37859500   -0.50682600    4.18082500
 F                 -0.49789800   -3.26750900   -3.39604500
 F                  1.85033100    5.74502600    0.32317900
 F                  2.60377700   -1.11364000    5.64688900
 C                 -5.47600800    1.52348100   -0.43639600
 H                 -5.76187100    0.45047200   -0.53832800
 H                 -6.14757900    1.92483800    0.32375400
 Al                -3.91081400    3.01134200   -0.60424800
 C                 -4.64745300    4.54509300    0.36306900
 H                 -3.91830300    5.35612900    0.43354900
 H                 -5.52797400    4.94976500   -0.14249500
 H                 -4.94412300    4.28002900    1.38144700
 C                 -3.27227000    3.08909700   -2.45961200
 H                 -3.76609900    3.90087000   -3.00021700
 H                 -2.19765200    3.28898600   -2.50357700
 H                 -3.45530000    2.17155400   -3.02428300
 H                 -5.81983200    1.90237300   -1.40599400
 C                 -5.11684800   -0.02754500    2.49325000
 C                 -3.89996500    0.49847200    2.96102000
 C                 -2.87452400   -0.43882800    2.66512000
 C                 -3.45589200   -1.56028600    2.01766200
 C                 -4.84684100   -1.29020300    1.90528200
 C                 -3.69418600   -1.69116500   -1.06533700
 C                 -3.40822400   -0.62106600   -1.95296000
 C                 -2.15307900   -0.09383800   -1.60184500
 C                 -1.66138500   -0.83864500   -0.49671200
 C                 -2.60584300   -1.84573000   -0.16236800
 H                 -6.08867800    0.43532400    2.57629000
 H                 -3.76717600    1.43941600    3.47217000
 H                 -1.82300000   -0.31111600    2.88450600
 H                 -5.58072700   -1.92994400    1.43864700
 H                 -4.59749600   -2.28180000   -1.07438400
 H                 -4.04214800   -0.28544900   -2.76052100
 H                 -1.64163000    0.72604600   -2.08284600
 H                 -0.72432000   -0.64446300    0.00313500
 C                 -2.69246300   -2.58875900    1.17787800
 C                 -3.47149500   -3.89403000    1.03954900
 H                 -4.47519100   -3.74204000    0.64143600
 H                 -2.93903100   -4.56809000    0.36731900
 H                 -3.56472800   -4.37275900    2.01497100
 C                 -1.31359700   -2.86372900    1.76915000
 H                 -0.78558800   -3.59767700    1.16231700
 H                 -0.69681900   -1.96709600    1.82297400
 H                 -1.42121800   -3.26089400    2.77967500
 C                 -7.35466900   -1.97738000   -0.76491600
 C                 -7.19466900   -1.54794600   -2.07873900
 C                 -7.77139500   -0.35206100   -2.49219500
 C                 -8.50500700    0.41322200   -1.59261700
 C                 -8.65761000   -0.01189200   -0.27784800
 C                 -8.08204800   -1.20763300    0.13733500
 H                 -6.93758900   -2.92871700   -0.45197100
 H                 -6.64154000   -2.15489000   -2.78578700
 H                 -7.65859400   -0.02335100   -3.51773100
 H                 -8.96006200    1.34059200   -1.91707400
 H                 -9.23397300    0.58251000    0.41990500
 H                 -8.21972200   -1.55039200    1.15608700
98
[EBI2ZrMe][B(C6F5)4]-benzene forward
 F         5.414972747364     -3.115943130964      0.056494955138
 C         4.817881444942     -2.074137181737      0.631048127175
 C         3.734283808718     -1.456739667263      0.038295000323
 C         5.280017676492     -1.598840806066      1.846613247082
 C         3.071296898098     -0.357880457675      0.573538399971
 F         3.317268138317     -1.966026330458     -1.131044831217
 C         4.644249596080     -0.523591595281      2.433847705352
 F         6.318085680703     -2.176065229825      2.442731475597
 C         3.558723041184      0.065669957473      1.799858588562
 B         1.726969746339      0.196940866111     -0.199506914821
 F         5.070172950196     -0.066514841844      3.610061529329
 F         2.992229640584      1.085144377313      2.460904855894
 C         0.709685936956     -1.095956599238     -0.003964163644
 C         1.161561527406      1.612575496829      0.422974574940
 C         1.986982583916      0.597772737352     -1.777898612956
 C         0.383464036468     -2.037275703273     -0.968956604819
 C         0.330842310746     -1.449950305502      1.288568231681
 C        -0.136261766756      1.908245361388      0.792813227800
 C         2.030385732493      2.699293005287      0.468210898064
 C         3.212271592061      0.747609499093     -2.412222417181
 C         0.899419467984      0.947900904683     -2.563535058139
 C        -0.239945624633     -3.247719728241     -0.684271995617
 F         0.655609351075     -1.831480186730     -2.262209223161
 C        -0.294863819981     -2.637719985287      1.616069495055
 F         0.604781973394     -0.619336057795      2.306041378518
 C        -0.546279438605      3.165910863996      1.209148946749
 F        -1.110825085887      0.968828129487      0.749052507207
 C         1.669588049195      3.967615789034      0.882944117138
 F         3.302309633862      2.533220889560      0.097389696423
 C         3.341582900001      1.161421535214     -3.732561516189
 F         4.359358751989      0.504320994290     -1.774972511526
 C         0.973717663809      1.358164295016     -3.878080478696
 F        -0.345871329598      0.884564934343     -2.036002463533
 C        -0.575102703234     -3.554356253146      0.617267848573
 F        -0.533939071816     -4.104458926881     -1.661737342336
 F        -0.642096811687     -2.915230532211      2.877642107190
 C         0.359110980936      4.205048615265      1.259729625599
 F        -1.825028822715      3.392500317791      1.546920798765
 F         2.554553843313      4.957660057687      0.916902480864
 C         2.217205512918      1.464978514199     -4.474783186544
 F         4.543989549658      1.275928795573     -4.288562288343
 F        -0.131676218562      1.649374993928     -4.569009455573
 F        -1.202940968824     -4.692243730718      0.909614477278
 F        -0.026550839106      5.413788772743      1.655618588223
 F         2.325175814768      1.860606830790     -5.738556047480
 Zr       -4.938466297793      0.175006709231      0.341400184938
 C        -6.363539438911     -1.113432064146     -0.798245037270
 H        -6.014590782075     -1.152480351435     -1.836750417735
 H        -6.357158352403     -2.121055659425     -0.377252086342
 H        -7.393617314698     -0.752672562822     -0.809590503580
 C        -3.582097777271     -3.156329418766     -2.004608388698
 C        -3.861458502213     -3.505694809355     -0.685559075463
 C        -3.531884447717     -2.639479705512      0.342134870028
 C        -2.911218118958     -1.414060424012      0.055800512446
 C        -2.609337617080     -1.084499279470     -1.267711976813
 C        -2.960297756270     -1.952130652560     -2.297484347873
 H        -3.827882772980     -3.843168453734     -2.804335356005
 H        -4.314346447492     -4.462431023187     -0.461685101343
 H        -3.704919968128     -2.930498602899      1.368912569577
 H        -2.500200314004     -0.805507216970      0.866000630703
 H        -2.048659669860     -0.185766857238     -1.475751298767
 H        -2.706575201388     -1.703818415966     -3.319507843450
 H        -3.313874416460      0.786479460847     -3.523541708012
 H        -7.848778797691      2.227151615598      0.429891744887
 H        -7.229591118454      3.862540165104      0.575248587727
 H        -5.252883165504      0.241120704275     -4.946935898885
 H        -7.554311723052      0.728082813513     -4.203625200757
 C        -4.326369916033      0.955069957930     -3.176753805324
 H        -2.579669118162      2.007415186172     -0.936034170623
 H        -7.996066925929      1.741276651693     -2.007108482363
 C        -6.968442758478      2.810262341478      0.714095033335
 H        -4.036558686257      3.071474661984      1.000731428136
 H        -7.718324032536     -0.194307045634      1.744960136862
 H        -6.050327886167     -2.205550665875      2.239699531156
 H        -3.286876358893     -2.268019571940      3.393517396704
 H        -1.438275277542     -0.809536375498      4.048815086287
 H        -1.647128795051      1.649764001764      3.952690682669
 H        -3.732026386429      2.716926326523      3.239810706415
 H        -5.888830031629      3.255016385983      2.533181596340
 H        -7.505822791069      2.651227598617      2.812726064901
 C        -5.404087401875      0.667975867682     -3.963782537705
 C        -6.732747052936      0.951420470304     -3.535271402603
 C        -5.816401896484      2.414056397046     -0.168623215110
 C        -4.438835626814      2.602360332326      0.117600591363
 C        -3.659019615493      2.017282332104     -0.894372317226
 C        -4.551067365957      1.543638780601     -1.906090274378
 C        -6.983627829324      1.514393542413     -2.317992207654
 C        -5.889329512018      1.812379013249     -1.469223292688
 C        -6.049220738110      1.143364610467      2.350317786475
 C        -6.704313766404     -0.088766587520      2.102819247952
 C        -5.817000598721     -1.157496943270      2.344530986223
 C        -4.594728598917     -0.607658512053      2.832400229751
 C        -3.387214195282     -1.193112965568      3.310066694369
 C        -2.363493862740     -0.376797108823      3.692639375217
 C        -2.487583448713      1.041492258242      3.643741232346
 C        -3.641939073067      1.638167766446      3.233251087743
 C        -4.732040733580      0.822215060973      2.818511341508
 C        -6.622718679550      2.526689026804      2.183389747894
98
[EBI2ZrMe][B(C6F5)4]-benzene forward in benzene
 F        -6.548081044724      1.738979031781     -2.315525863657
 C        -5.860159678458      1.699409582616     -1.174685617024
 C        -4.762312512818      0.874427594811     -1.032358092988
 C        -6.242857364157      2.499159223827     -0.112102451482
 C        -4.006715292997      0.771094403288      0.130280631273
 F        -4.429491717803      0.130646515735     -2.098906682908
 C        -5.515153961914      2.451942416302      1.058953155154
 F        -7.294210771111      3.306706802976     -0.221973114795
 C        -4.418532549547      1.606289069207      1.156587548640
 B        -2.657594391813     -0.175538880882      0.106688445836
 F        -5.865425720600      3.227305447411      2.085544988805
 F        -3.763639944771      1.651762875702      2.325705153947
 C        -1.718045024407      0.653848528435     -0.973935804966
 C        -1.978618547739     -0.372551086792      1.593447162444
 C        -2.953860474420     -1.735637656055     -0.338672911105
 C        -1.484837048994      0.307428638395     -2.296025244691
 C        -1.308016887681      1.942319497612     -0.641027640474
 C        -0.647679510921     -0.215800616351      1.932472248138
 C        -2.770402514625     -0.892123913869      2.612665401718
 C        -4.188926044804     -2.360078242733     -0.431357247916
 C        -1.874809209807     -2.586947111062     -0.528509139558
 C        -0.917378500901      1.168674246363     -3.228686754518
 F        -1.806530776532     -0.904184301090     -2.765940301962
 C        -0.736071977855      2.828995420431     -1.532705626848
 F        -1.495972228124      2.389704960632      0.610133410612
 C        -0.136098724745     -0.516531697039      3.185992519884
 F         0.256347487738      0.230576943490      1.033029812976
 C        -2.307833529750     -1.197802051087      3.878136810960
 F        -4.069021803781     -1.116753571073      2.382330659962
 C        -4.341716318745     -3.707230897225     -0.733895238709
 F        -5.326805359634     -1.689286787034     -0.223683911319
 C        -1.974124079934     -3.928279251601     -0.834312763894
 F        -0.620861184473     -2.096957420634     -0.419222884117
 C        -0.547129996667      2.440499886992     -2.847900880981
 F        -0.718712356587      0.769518944419     -4.484872238306
 F        -0.357333531351      4.051963261421     -1.148591028830
 C        -0.968690812721     -1.007822175792      4.169501723652
 F         1.166898278380     -0.354511625266      3.449510711976
 F        -3.125274769898     -1.678353775550      4.811524765850
 C        -3.229887975285     -4.498322293134     -0.941099346085
 F        -5.556440553389     -4.246669381452     -0.817704394365
 F        -0.881966088507     -4.672287713269     -1.023576744868
 F         0.018410991988      3.274837365077     -3.718042611806
 F        -0.488200841016     -1.301482085605      5.374160270940
 F        -3.361176313423     -5.789487297101     -1.231087566260
 Zr        4.082214159793      0.344030455557     -0.101633541872
 C         5.379990932720      0.058438906239     -1.896176213399
 H         4.999772508719     -0.810752876168     -2.445550954504
 H         5.318985997654      0.944974369964     -2.530910968451
 H         6.430303943678     -0.127436544658     -1.664265030082
 C         2.425495258770      0.060687145116     -4.046836915509
 C         2.730455933896      1.368335690705     -3.677828003039
 C         2.485493611625      1.795325566609     -2.383715498016
 C         1.926548355377      0.912636024470     -1.446726313729
 C         1.598777974562     -0.389720846091     -1.833533298856
 C         1.862497805766     -0.816522520515     -3.131281500012
 H         2.609497761100     -0.266552695775     -5.062045938144
 H         3.142448433891      2.055514970999     -4.404878728912
 H         2.682841149462      2.822642095621     -2.110383887480
 H         1.588900452815      1.286312965778     -0.476446203265
 H         1.089264748885     -1.038913254662     -1.137274569891
 H         1.593742381676     -1.819846652500     -3.434700527504
 H         2.383166739673     -3.276065983902     -1.491097950924
 H         7.118396395238     -0.631680261790      1.488890974093
 H         6.606100645622     -1.366791986027      2.997327436040
 H         4.240115568151     -4.185270349165     -2.833779122594
 H         6.588829206324     -3.790245582915     -2.190717926375
 C         3.413625150044     -3.061836922157     -1.234249094274
 H         1.805884955999     -1.718423904155      0.957984859709
 H         7.158883840829     -2.447184811173     -0.209834182105
 C         6.284905493840     -0.700366489406      2.193204458888
 H         3.389357158488     -0.616593809939      2.773144299962
 H         6.877223565762      1.749892159046      0.125977089143
 H         5.105337032978      3.212546364033     -1.215058420113
 H         2.388016436848      4.221330611831     -0.475182346596
 H         0.650744237957      4.013092972661      1.236611179851
 H         1.003236692786      2.644077316209      3.261560314763
 H         3.125256793907      1.483967541433      3.653348511832
 H         5.289733660289      0.609646289312      3.596043233194
 H         6.872516196100      1.175682003795      3.114363567634
 C         4.447156131326     -3.572799114229     -1.965611735157
 C         5.803431440587     -3.346115693803     -1.592937041851
 C         5.083675402023     -1.254409791430      1.476410414795
 C         3.730757625487     -1.118604255546      1.882282635079
 C         2.884010356577     -1.678573255670      0.909778898633
 C         3.712225259054     -2.287064370887     -0.084395496920
 C         6.125521589813     -2.602833497840     -0.494578097318
 C         5.077588011832     -2.046050546861      0.279231735456
 C         5.311520439067      1.557238617536      1.692320769779
 C         5.882202863542      1.993416760921      0.470153742686
 C         4.939451202566      2.752198422791     -0.253445399936
 C         3.768452924180      2.873482722404      0.551598477758
 C         2.545061998291      3.584557683972      0.386544500988
 C         1.585583078036      3.480568082653      1.350907685677
 C         1.792531217591      2.696340047705      2.522556562688
 C         2.966822091326      2.037967236462      2.736691193463
 C         3.991773597125      2.115500110574      1.751616029352
 C         5.964881769675      0.697216057636      2.742975017027
111
[EBI2ZrMe2AlMe2][B(C6F5)4]-benzene backward
 Zr                 3.30670000    0.12797800    0.40047200
 C                  4.71267800   -0.40765900   -1.42820000
 H                  5.37233700   -1.27828800   -1.46806500
 H                  4.73085800    0.09304100   -2.39952900
 H                  5.29498600    0.29553200   -0.79503700
 F                 -6.91918400   -2.70461100   -2.11505900
 C                 -6.51216400   -1.99551800   -1.06424100
 C                 -5.29968800   -1.33492100   -1.07515000
 C                 -7.30958300   -1.91672400    0.06497700
 C                 -4.81987300   -0.56691900   -0.02046600
 F                 -4.55879100   -1.45127300   -2.18824300
 C                 -6.87075600   -1.18438900    1.14980400
 F                 -8.48019400   -2.54497800    0.10505800
 C                 -5.64428900   -0.53631800    1.09280400
 B                 -3.31254600    0.07363400   -0.15245700
 F                 -7.62331800   -1.11353700    2.24621300
 F                 -5.29164000    0.12821800    2.20150500
 C                 -2.36802000   -1.28179800   -0.17085400
 C                 -2.93093400    1.11459300    1.06881500
 C                 -3.11164400    1.02215300   -1.48518900
 C                 -1.69335500   -1.81803600   -1.25535400
 C                 -2.32989000   -2.07244900    0.97383700
 C                 -1.79542700    1.10364800    1.85677200
 C                 -3.75882600    2.21271700    1.28319200
 C                 -4.10325500    1.52854000   -2.31294500
 C                 -1.83846600    1.48170200   -1.78168000
 C                 -1.00352800   -3.02269300   -1.20837200
 F                 -1.62229600   -1.17443400   -2.42751200
 C                 -1.66393700   -3.27897800    1.06214100
 F                 -2.95486100   -1.65666100    2.08220000
 C                 -1.51139300    2.06903200    2.81056000
 F                 -0.85855200    0.13667200    1.73891500
 C                 -3.51742900    3.19964100    2.22140300
 F                 -4.86969200    2.34246500    0.55326800
 C                 -3.84402100    2.38389600   -3.37765500
 F                 -5.38736500    1.21828800   -2.12756800
 C                 -1.52976200    2.32283700   -2.82913300
 F                 -0.79489200    1.07693500   -1.01868300
 C                 -0.98281200   -3.75839300   -0.04372800
 F                 -0.28867600   -3.43296700   -2.26064400
 F                 -1.64256900   -3.97229500    2.20404400
 C                 -2.37488800    3.12702100    3.00056600
 F                 -0.38836000    1.98346800    3.54323400
 F                 -4.35931600    4.21515000    2.38187600
 C                 -2.54895600    2.78350500   -3.64278300
 F                 -4.83614300    2.82907100   -4.14266600
 F                 -0.26338700    2.69171100   -3.06132100
 F                 -0.28051000   -4.88946600    0.03251000
 F                 -2.10985400    4.06111700    3.90806700
 F                 -2.28349100    3.59947200   -4.65741800
 Al                 2.95940000   -1.57626000   -1.98180300
 C                  2.23778300   -0.78441000   -3.61605700
 H                  2.89496000   -0.92489000   -4.47766900
 H                  1.27371500   -1.23405500   -3.86924500
 H                  2.06778000    0.29081000   -3.50141100
 C                  3.53114500   -3.44315700   -1.79027300
 H                  4.17061300   -3.59930800   -0.91695900
 H                  2.67661300   -4.11990600   -1.70065000
 H                  4.10031300   -3.76645500   -2.66612100
 C                  1.50430100   -1.10297800   -0.47894600
 H                  1.31497100   -2.18104700   -0.43322700
 H                  1.14748000   -0.79160100    0.52547000
 H                  0.78297600   -0.63754600   -1.15314000
 H                  3.00170800   -3.98223900    1.15638900
 H                  4.98486000    1.84868100    3.44795900
 H                  3.80217300    1.22680500    4.57513200
 H                  0.78182200   -4.04037800    2.21415700
 H                 -0.09828200   -2.09847100    3.45181300
 C                  2.63671800   -3.13787300    1.72750600
 H                  5.40012400   -2.27342400    0.83147400
 H                  1.27098000   -0.09112200    3.81566300
 C                  3.99107100    1.40324400    3.51340500
 H                  6.05017600    0.09679500    1.88052800
 H                  0.74220600    1.80343900    1.07311700
 H                  1.36045000    1.87552300   -1.51980400
 H                  3.82909700    2.60545300   -2.93571100
 H                  6.18725000    3.23191700   -2.57333600
 H                  7.11982300    3.41146400   -0.29326400
 H                  5.72160300    3.04175600    1.68779800
 H                  1.94677600    2.10473200    3.33023600
 H                  3.13563700    3.38639500    3.28656100
 C                  1.40189100   -3.15857600    2.30628400
 C                  0.90403500   -2.04527600    3.04480800
 C                  4.01990700    0.09404300    2.77176100
 C                  5.11009800   -0.41937300    2.02751500
 C                  4.76210200   -1.65995700    1.44852400
 C                  3.44927300   -1.98585400    1.89903100
 C                  1.65867600   -0.92522800    3.24406700
 C                  2.97481000   -0.88495800    2.69866600
 C                  2.87029300    2.32005400    1.44584700
 C                  1.71768600    2.04084600    0.66837100
 C                  2.04498200    2.04379000   -0.70406100
 C                  3.41328200    2.42119200   -0.81238600
 C                  4.24199600    2.67699000   -1.93688400
 C                  5.54474900    3.01972200   -1.72838400
 C                  6.08219600    3.12500500   -0.41188200
 C                  5.31177200    2.90886200    0.69452000
 C                  3.93852700    2.56758500    0.52002500
 C                  2.93336300    2.36667500    2.94877700
 C                  7.98560900   -1.32867700    0.18321300
 C                  7.91415900   -2.34795000   -0.76048300
 C                  7.96037100   -2.04386400   -2.11617200
 C                  8.07610100   -0.72130600   -2.52842700
 C                  8.14309000    0.29709400   -1.58571600
 C                  8.09755800   -0.00601000   -0.22974300
 H                  7.96705800   -1.56914700    1.23985000
 H                  7.83523700   -3.37958800   -0.43986400
 H                  7.91122100   -2.83809300   -2.85029900
 H                  8.11759200   -0.48557000   -3.58424400
 H                  8.23714000    1.32696700   -1.90707400
 H                  8.16415100    0.78993700    0.50318000
111
[EBI2ZrMe2AlMe2][B(C6F5)4]-benzene backward in benzene
 Zr                 3.33991500   -0.11875400   -0.40930200
 C                  4.73140300    0.41097100    1.43650900
 H                  5.39446700    1.27864100    1.48614700
 H                  4.75320300   -0.10308800    2.40097500
 H                  5.31291800   -0.28471800    0.79380000
 F                 -6.94184600    2.69202900    2.13110000
 C                 -6.53353800    1.99035800    1.07384400
 C                 -5.32229600    1.32793800    1.08208700
 C                 -7.32926400    1.92253200   -0.05645200
 C                 -4.84057400    0.56732300    0.02298400
 F                 -4.58574800    1.43560200    2.19925300
 C                 -6.88914500    1.19793900   -1.14499600
 F                 -8.49982300    2.55345700   -0.09380400
 C                 -5.66409900    0.54720900   -1.09105600
 B                 -3.33143900   -0.07458700    0.15117900
 F                 -7.64084100    1.13645700   -2.24441400
 F                 -5.31350400   -0.10970200   -2.20573200
 C                 -2.38725800    1.27931800    0.17581800
 C                 -2.95153700   -1.11062300   -1.07392400
 C                 -3.13280800   -1.03020500    1.47915200
 C                 -1.71203000    1.80934200    1.26297400
 C                 -2.34484600    2.07361400   -0.96553700
 C                 -1.81120900   -1.09905500   -1.85658500
 C                 -3.78018600   -2.20575100   -1.29490500
 C                 -4.12467200   -1.54309800    2.30127500
 C                 -1.85857800   -1.49137100    1.77361100
 C                 -1.01713400    3.01078400    1.22056800
 F                 -1.65366900    1.16461600    2.43604100
 C                 -1.67257800    3.27657400   -1.05036400
 F                 -2.97586600    1.66533700   -2.07505300
 C                 -1.52396800   -2.06389500   -2.81059300
 F                 -0.87738500   -0.13376200   -1.73184200
 C                 -3.53601500   -3.19078100   -2.23317800
 F                 -4.89802800   -2.33501400   -0.57081700
 C                 -3.86770600   -2.40668200    3.35887900
 F                 -5.41142700   -1.23132400    2.11721400
 C                 -1.55266200   -2.34183600    2.81479700
 F                 -0.81710600   -1.08172100    1.01555600
 C                 -0.99117000    3.74959200    0.05780000
 F                 -0.31221000    3.42063500    2.27885500
 F                 -1.65257100    3.97503600   -2.18874200
 C                 -2.38972300   -3.11917800   -3.00577100
 F                 -0.39974700   -1.98068300   -3.53687600
 F                 -4.38141500   -4.20499200   -2.40028300
 C                 -2.57384000   -2.80846200    3.62246300
 F                 -4.86315500   -2.85828100    4.11935800
 F                 -0.28919600   -2.71446500    3.04696900
 F                 -0.29073700    4.88131200   -0.01112000
 F                 -2.12444100   -4.05323700   -3.91413800
 F                 -2.31126800   -3.63382900    4.63144800
 Al                 2.98200700    1.56308400    1.98255100
 C                  2.23719100    0.76422300    3.60547500
 H                  2.88577500    0.90274000    4.47392200
 H                  1.26957700    1.21212500    3.84853500
 H                  2.07300500   -0.31107700    3.48334600
 C                  3.53183800    3.43941200    1.81679200
 H                  4.16960100    3.61292000    0.94551400
 H                  2.67028700    4.10839800    1.73530200
 H                  4.09833000    3.75483600    2.69730600
 C                  1.52390800    1.10637800    0.47184200
 H                  1.33332200    2.18445800    0.43750300
 H                  1.17819200    0.80444700   -0.53867600
 H                  0.80110500    0.63239100    1.13817600
 H                  3.02152400    3.99513600   -1.14508500
 H                  5.03272300   -1.81968100   -3.45693400
 H                  3.85695400   -1.19199900   -4.58789700
 H                  0.80469400    4.04918400   -2.20818600
 H                 -0.05896500    2.11316100   -3.47107400
 C                  2.65995000    3.15046800   -1.71814100
 H                  5.42626700    2.29592200   -0.82243400
 H                  1.32195700    0.11573200   -3.84274100
 C                  4.03955500   -1.37440100   -3.52634900
 H                  6.09051200   -0.06585300   -1.88488800
 H                  0.77775600   -1.78220500   -1.11088700
 H                  1.37899800   -1.87006100    1.48850500
 H                  3.84192300   -2.61064900    2.91710000
 H                  6.20226600   -3.22785700    2.56153800
 H                  7.14732900   -3.39115700    0.28574600
 H                  5.75907900   -3.01638000   -1.70101300
 H                  1.99471300   -2.07925200   -3.36141500
 H                  3.18662400   -3.35898200   -3.31324800
 C                  1.42695400    3.16887800   -2.30144200
 C                  0.93812000    2.05916600   -3.05166300
 C                  4.06112800   -0.06953200   -2.77703400
 C                  5.14678100    0.44511000   -2.02705500
 C                  4.79119600    1.68050000   -1.44087200
 C                  3.47791400    2.00250900   -1.89278700
 C                  1.69850200    0.94350800   -3.25460200
 C                  3.01124100    0.90395900   -2.70063000
 C                  2.90567000   -2.30137800   -1.47092100
 C                  1.74910600   -2.02387300   -0.69938200
 C                  2.06758100   -2.03532200    0.67558800
 C                  3.43499700   -2.41574900    0.79102400
 C                  4.25798000   -2.67630400    1.91909800
 C                  5.56274800   -3.01440100    1.71468100
 C                  6.10773300   -3.11047700    0.40030000
 C                  5.34305000   -2.89087600   -0.70942200
 C                  3.96786400   -2.55440200   -0.53917900
 C                  2.97906300   -2.34129500   -2.97360200
 C                  8.00481500    1.32695200   -0.13416900
 C                  7.92714600    2.32880700    0.82815300
 C                  7.96301300    1.99920200    2.17863400
 C                  8.07413100    0.66860100    2.56695300
 C                  8.14755500   -0.33234500    1.60557800
 C                  8.11266600   -0.00378800    0.25475800
 H                  7.99579700    1.58717400   -1.18635300
 H                  7.85112200    3.36627400    0.52586400
 H                  7.90883600    2.77948800    2.92736800
 H                  8.10663400    0.41285900    3.61849800
 H                  8.23879300   -1.36812900    1.90858300
 H                  8.18527700   -0.78558900   -0.49280600
64
PBB
 B        -0.002065500346     -0.068926982374      0.845639361589
 C        -1.115011173115     -0.377745270394      1.896700253951
 C        -2.428821007301     -0.811999681083      1.580461260841
 C        -0.864515876762     -0.112892304406      3.246646967855
 C        -3.388430826762     -0.914311979468      2.567589744303
 C        -1.835876839087     -0.206488100974      4.233312446548
 C        -3.108956162733     -0.606510846037      3.892834889334
 C        -0.235001669011      0.178771109029     -0.701836349065
 C         0.645805183929     -0.301143752417     -1.695923971764
 C        -1.183051535451      1.110003910736     -1.095805740300
 C         0.549048999878      0.172662277856     -2.991542724170
 C        -1.264896690379      1.605134774487     -2.388678729115
 C        -0.388868977519      1.133465042443     -3.347637567933
 C         1.484137513733      0.233708285653      1.293935346931
 C         2.058982681351      1.500677570406      1.105832517695
 C         2.274286409416     -0.760436400475      1.836407245830
 C         3.373795129722      1.722064463331      1.480030881547
 C         3.599525658804     -0.554732125489      2.177455707919
 C         4.151925098247      0.704114190450      2.007143626489
 F        -4.615500506674     -1.341275889830      2.284402996100
 F        -4.043719945775     -0.714925592055      4.814911588492
 F        -1.544160935804      0.080351467814      5.490430083904
 F         0.330184893521      0.275175548042      3.678570530370
 F         1.766931829436     -1.988961046294      2.000715812551
 F         4.336807764245     -1.544300589716      2.655486007227
 F         5.412490499317      0.923317904627      2.337799582866
 F         3.925372537626      2.921396801816      1.322200457710
 F         1.355917061356     -0.291289059800     -3.938713345276
 F        -0.450709573345      1.586227481387     -4.585537464916
 F        -2.154839941914      2.533827818423     -2.698316727764
 F        -2.035904846068      1.622791988338     -0.201185232057
 C         1.630620565829     -1.389964344508     -1.435275211236
 C         2.963671373635     -1.157689797241     -1.131429499475
 C         1.229384727867     -2.714591699677     -1.541171512708
 C         3.838525312738     -2.191209467644     -0.846546933903
 C         2.083645556487     -3.769564927348     -1.271655888944
 C         3.393645852992     -3.502171205440     -0.909636372770
 C         1.285935511918      2.615151504745      0.501497210593
 C         0.154826374824      3.132021075903      1.117656613997
 C         1.627509828403      3.137418428700     -0.742019351272
 C        -0.629235921027      4.106156351565      0.522214997364
 C         0.853531068258      4.100341472450     -1.363370934164
 C        -0.282316907766      4.583914249121     -0.729310000634
 C        -2.862218617075     -1.250916009215      0.231793340143
 C        -3.899603841582     -0.610772091889     -0.435304807529
 C        -2.351856711703     -2.414092581279     -0.327792083510
 C        -4.372301078894     -1.075239249213     -1.649408950500
 C        -2.839342003642     -2.922704178030     -1.520063787369
 C        -3.839746668101     -2.235851025077     -2.189059597781
 F        -4.471424198549      0.461430500334      0.096067236190
 F        -5.345589453759     -0.439391589224     -2.283170311510
 F        -4.305062559529     -2.702560550024     -3.334600360220
 F        -2.387880101985     -4.063484348185     -2.013979640942
 F        -1.398914335047     -3.083537864940      0.316869199656
 F        -0.002130594320     -2.989559977088     -1.955271745397
 F         1.665257278947     -5.020627447448     -1.374252133303
 F         4.222652894761     -4.494642485176     -0.644556678939
 F         5.093004924279     -1.929805586367     -0.507915666626
 F         3.428521217026      0.084083472033     -1.082237794891
 F        -0.222025644101      2.670741701900      2.309203997419
 F        -1.713952300284      4.557896296024      1.129311957229
 F        -1.029175140470      5.497741984772     -1.321341730687
 F         1.175780596217      4.548451776692     -2.567567808932
 F         2.697981741119      2.684553596748     -1.381449207038
64
PBB in toluene
 B         0.052111719787      0.078451579283      0.843446371020
 C        -1.000833442001      0.031531509389      1.994770985579
 C        -2.356277043906     -0.360840932661      1.838012883751
 C        -0.643538735638      0.509225794547      3.259427743141
 C        -3.249156550316     -0.222869940624      2.881208234600
 C        -1.548008305720      0.655693917418      4.301142533727
 C        -2.861969947690      0.291454798790      4.111760403038
 C        -0.271168783197      0.069939940031     -0.708091603727
 C         0.513859525961     -0.629281201801     -1.651329274725
 C        -1.190077263524      0.980995766242     -1.204748773572
 C         0.359298109232     -0.375841692028     -3.001957825464
 C        -1.329157663710      1.253628142326     -2.557361606337
 C        -0.544773351345      0.570677280316     -3.466709968177
 C         1.580791775931      0.354720795777      1.144227054866
 C         2.211607249558      1.529067415136      0.703066706074
 C         2.349779962157     -0.582484348130      1.805446367384
 C         3.559772961475      1.721126190660      0.954020681201
 C         3.704940366656     -0.411508215831      2.025634790035
 C         4.313945173631      0.758539902048      1.604391324516
 F        -4.516103095118     -0.606485706064      2.749926398495
 F        -3.735936188075      0.410119378481      5.090578373090
 F        -1.153261987284      1.136639339596      5.468283600255
 F         0.598592395223      0.884775785581      3.545618596627
 F         1.787548645621     -1.728194511634      2.212226692536
 F         4.418083035552     -1.353366777506      2.623790717219
 F         5.606288702887      0.944402440810      1.814678325700
 F         4.167320934336      2.834851287763      0.554286856133
 F         1.076966325902     -1.043945626654     -3.897876822216
 F        -0.660005649251      0.813052412056     -4.759135407504
 F        -2.184117527747      2.174176026538     -2.973561618503
 F        -1.952016079718      1.694651736343     -0.367440947045
 C         1.452574717467     -1.719625563732     -1.259889445006
 C         2.814493668080     -1.527402818172     -1.082837565341
 C         0.972256459245     -3.012142980002     -1.100178947007
 C         3.648154974624     -2.550160965215     -0.667126466802
 C         1.783690543005     -4.056879899827     -0.694475000054
 C         3.128118917894     -3.818164115183     -0.464586798324
 C         1.462298070727      2.572653628544     -0.041585330592
 C         0.406400032903      3.261537737483      0.538609030850
 C         1.744998059545      2.848994784631     -1.375466143119
 C        -0.363650917856      4.165474026042     -0.173736300806
 C         0.982615860949      3.737039712695     -2.111283896097
 C        -0.079283894350      4.395108879816     -1.507892057922
 C        -2.905215827487     -0.998710103230      0.616887129380
 C        -3.946865202174     -0.416658185291     -0.095068510945
 C        -2.500952589936     -2.273628382744      0.245918384751
 C        -4.524502079065     -1.051941400157     -1.179024359140
 C        -3.094207119640     -2.946863059858     -0.808566557421
 C        -4.095977372187     -2.321579819199     -1.532560589955
 F        -4.421220034818      0.768615857441      0.267298925161
 F        -5.499977779947     -0.470455814100     -1.861446524014
 F        -4.661859585361     -2.948134912743     -2.550006720028
 F        -2.740225773223     -4.183980747665     -1.117502830428
 F        -1.546858109689     -2.884410470989      0.944961848322
 F        -0.299002529405     -3.273253820830     -1.382535555896
 F         1.289868535055     -5.275901217390     -0.542975783352
 F         3.917519350384     -4.801064846097     -0.071004793124
 F         4.936108508471     -2.317191070372     -0.453877708842
 F         3.349351823489     -0.329742092762     -1.284730057815
 F         0.087793329099      3.039083353046      1.812748191099
 F        -1.380613916771      4.783255053938      0.405230910054
 F        -0.818292819373      5.236081769711     -2.209213551734
 F         1.242616737073      3.945179290281     -3.394001245462
 F         2.743221693604      2.223187705733     -1.986717472109
41
Cp”2ZrMe2 Cs
 Zr        0.245310989848      0.027914885873     -0.000000001847
 C        -0.890105475653     -0.434042472917      2.299552717457
 C         0.317573245908      0.245985000396      2.598351133023
 C        -0.549670055885     -1.671343249019      1.703959632853
 C         1.392085198524     -0.586197826987      2.208313529325
 C         0.862885901140     -1.770843874636      1.655379577706
 H        -1.253515361763     -2.424093624529      1.380812211576
 H         1.430046072777     -2.608247134209      1.281236668935
 C        -0.549670081542     -1.671343249019     -1.703959624577
 C        -0.890105510277     -0.434042472917     -2.299552704055
 C         0.862885876215     -1.770843874636     -1.655379590699
 H        -1.253515382554     -2.424093624529     -1.380812192702
 C         0.317573206785      0.245985000396     -2.598351137805
 C         1.392085165274     -0.586197826987     -2.208313550286
 H         1.430046053485     -2.608247134209     -1.281236690467
 C         1.975718283695      1.504360821904     -0.000000014874
 H         2.961141885141      1.027846234186     -0.000000022293
 H         1.922325251182      2.147026769197      0.884209465078
 H         1.922325237868      2.147026769197     -0.884209494022
 C        -1.413599017316      1.583052256094      0.000000010642
 H        -2.416906683686      1.143796420316      0.000000018195
 H        -1.337223474331      2.227580528025     -0.880586626389
 H        -1.337223461072      2.227580528025      0.880586646524
 H         2.437945553413     -0.337094671301      2.305946461171
 C        -2.264603926338      0.026035840451      2.667360427896
 H        -2.371117801153      1.105035014663      2.553546169702
 H        -2.478220401459     -0.222481192312      3.710033560422
 H        -3.020572857370     -0.454678576667      2.045733967245
 C         0.428856181589      1.573225106346      3.281465018785
 H         0.089396995564      1.502025101742      4.317597268413
 H        -0.176738565411      2.337002440796      2.789328434675
 H         1.462827083318      1.916710048118      3.288925711572
 C         0.428856132180      1.573225106346     -3.281465025243
 H         1.462827033797      1.916710048118     -3.288925733598
 H        -0.176738607409      2.337002440796     -2.789328432013
 H         0.089396930555      1.502025101742     -4.317597269759
 H         2.437945518693     -0.337094671301     -2.305946497878
 C        -2.264603966500      0.026035840451     -2.667360393798
 H        -2.478220457321     -0.222481192312     -3.710033523108
 H        -2.371117839601      1.105035014663     -2.553546134000
 H        -3.020572888172     -0.454678576667     -2.045733921765
41
Cp”2ZrMe2 Cs in toluene
 Zr       -0.252423083163     -0.010420687584      0.000000000000
 C         0.928668680655     -0.329751997607     -2.299392266571
 C        -0.355832029277      0.191405348012     -2.598563587041
 C         0.748102382779     -1.600854298458     -1.703346360911
 C        -1.316164536170     -0.770003903603     -2.206174234859
 C        -0.640794994020     -1.878078553584     -1.652505610590
 H         1.541615363563     -2.256042470907     -1.374864796612
 H        -1.097227434566     -2.778361858527     -1.272587068370
 C         0.748102382779     -1.600854298458      1.703346360911
 C         0.928668680655     -0.329751997607      2.299392266571
 C        -0.640794994020     -1.878078553584      1.652505610590
 H         1.541615363563     -2.256042470907      1.374864796612
 C        -0.355832029277      0.191405348012      2.598563587041
 C        -1.316164536170     -0.770003903603      2.206174234859
 H        -1.097227434566     -2.778361858527      1.272587068370
 C        -2.133638913468      1.274389812721      0.000000000000
 H        -3.061025617003      0.692868018855      0.000000000000
 H        -2.146214454647      1.917157762147     -0.885741781463
 H        -2.146214454647      1.917157762147      0.885741781463
 C         1.191050292000      1.750454606916      0.000000000000
 H         2.242508365020      1.444039645395      0.000000000000
 H         1.028681533773      2.376671099469      0.882293828739
 H         1.028681533773      2.376671099469     -0.882293828739
 H        -2.385474016337     -0.655529912390     -2.302934952072
 C         2.233526012326      0.301975531983     -2.667176874922
 H         2.199052136723      1.386163345053     -2.557649793621
 H         2.479116806372      0.080293069644     -3.708852952055
 H         3.043909021029     -0.075774346373     -2.043045045022
 C        -0.634947211388      1.491980316927     -3.285351547195
 H        -0.286525268901      1.462589801010     -4.320525162139
 H        -0.132895357142      2.328321307406     -2.794591777656
 H        -1.704525481209      1.699609499781     -3.295771920833
 C        -0.634947211388      1.491980316927      3.285351547195
 H        -1.704525481209      1.699609499781      3.295771920833
 H        -0.132895357142      2.328321307406      2.794591777656
 H        -0.286525268901      1.462589801010      4.320525162139
 H        -2.385474016337     -0.655529912390      2.302934952072
 C         2.233526012326      0.301975531983      2.667176874922
 H         2.479116806372      0.080293069644      3.708852952055
 H         2.199052136723      1.386163345053      2.557649793621
 H         3.043909021029     -0.075774346373      2.043045045022
41
Cp”2ZrMe2 C2
 Zr        0.000000000000      0.000000000000      0.015213611955
 C        -0.546235857204      2.510698625184     -0.425763842414
 C         0.713802115520      2.500250873792      0.222485564142
 C        -0.394598513116      1.852710467451     -1.669402674781
 C         1.638133607633      1.858924030921     -0.635057643955
 C         0.959188932814      1.458306129076     -1.804593481598
 H        -1.175283270295      1.717884595684     -2.403378951665
 H         1.392407954190      0.951269958377     -2.652452604148
 C        -0.959188932814     -1.458306129076     -1.804593481598
 C        -1.638133607633     -1.858924030921     -0.635057643955
 C         0.394598513116     -1.852710467451     -1.669402674781
 H        -1.392407954190     -0.951269958377     -2.652452604148
 C        -0.713802115520     -2.500250873792      0.222485564142
 C         0.546235857204     -2.510698625184     -0.425763842414
 H         1.175283270295     -1.717884595684     -2.403378951665
 C         1.649121857896     -0.378218600652      1.533351219896
 H         2.601714379909     -0.671190177905      1.080192857582
 H         1.830815903515      0.518080114898      2.133007723450
 H         1.352966045743     -1.178926686715      2.218876080468
 C        -1.649121857896      0.378218600652      1.533351219896
 H        -2.601714379909      0.671190177905      1.080192857582
 H        -1.830815903515     -0.518080114898      2.133007723450
 H        -1.352966045743      1.178926686715      2.218876080468
 H         2.681527691860      1.693401965514     -0.411881794739
 H        -2.681527691860     -1.693401965514     -0.411881794739
 C        -1.772740203235      3.210551636506      0.065551036549
 H        -1.887761935996      3.110268576035      1.145090130590
 H        -1.715253828245      4.276969351723     -0.167038210308
 H        -2.670095572131      2.811145463711     -0.407565607232
 C         1.016595171335      3.128701420556      1.546973698534
 H         0.901168386631      4.213830321423      1.493062755185
 H         0.348380248327      2.765427330592      2.331028031404
 H         2.040405762008      2.913353848802      1.850894921149
 C        -1.016595171335     -3.128701420556      1.546973698534
 H        -0.901168386631     -4.213830321423      1.493062755185
 H        -0.348380248327     -2.765427330592      2.331028031404
 H        -2.040405762008     -2.913353848802      1.850894921149
 C         1.772740203235     -3.210551636506      0.065551036549
 H         1.887761935996     -3.110268576035      1.145090130590
 H         1.715253828245     -4.276969351723     -0.167038210308
 H         2.670095572131     -2.811145463711     -0.407565607232
41
Cp”2ZrMe2 C2 in toluene
 Zr        0.000000000000      0.000000000000      0.013957728029
 C         0.739237538720      2.459681285586     -0.426903045703
 C         1.834961919978      1.842951920126      0.227208842091
 C         0.560071075234      1.808785063208     -1.671221523627
 C         2.337071982987      0.832095233289     -0.625953285078
 C         1.554058973475      0.807568342779     -1.799487948570
 H        -0.187939762569      2.064125419981     -2.407371104918
 H         1.689248653548      0.149825753644     -2.643936480192
 C        -1.554058973475     -0.807568342779     -1.799487948570
 C        -2.337071982987     -0.832095233289     -0.625953285078
 C        -0.560071075234     -1.808785063208     -1.671221523627
 H        -1.689248653548     -0.149825753644     -2.643936480192
 C        -1.834961919978     -1.842951920126      0.227208842091
 C        -0.739237538720     -2.459681285586     -0.426903045703
 H         0.187939762569     -2.064125419981     -2.407371104918
 C         1.247956226610     -1.118475160665      1.555023410594
 H         1.947635029266     -1.832924976990      1.109145970723
 H         1.829589035474     -0.412781366921      2.154875633035
 H         0.595359020881     -1.676525258120      2.234188638896
 C        -1.247956226610      1.118475160665      1.555023410594
 H        -1.947635029266      1.832924976990      1.109145970723
 H        -1.829589035474      0.412781366921      2.154875633035
 H        -0.595359020881      1.676525258120      2.234188638896
 H         3.168987777913      0.182500496601     -0.397594253280
 H        -3.168987777913     -0.182500496601     -0.397594253280
 C        -0.001232494685      3.663610527658      0.061537227935
 H        -0.149982143007      3.632303477424      1.141251138161
 H         0.561056303621      4.571501610821     -0.171273777443
 H        -0.979640323397      3.743092402402     -0.412848617249
 C         2.400473948166      2.250926666312      1.551930937642
 H         2.824325378009      3.256371529822      1.495621685019
 H         1.637920450124      2.259944382064      2.333929149590
 H         3.191685071131      1.568257901699      1.860071381506
 C        -2.400473948166     -2.250926666312      1.551930937642
 H        -2.824325378009     -3.256371529822      1.495621685019
 H        -1.637920450124     -2.259944382064      2.333929149590
 H        -3.191685071131     -1.568257901699      1.860071381506
 C         0.001232494685     -3.663610527658      0.061537227935
 H         0.149982143007     -3.632303477424      1.141251138161
 H        -0.561056303621     -4.571501610821     -0.171273777443
 H         0.979640323397     -3.743092402402     -0.412848617249
105
[Cp”2ZrMe][Me(PBB)] isomer 1
 C        -1.128426062420     -0.356499942181     -0.497224026687
 B         0.529789105943     -0.033985042015     -0.474819363783
 C         0.582304413376      1.259744389812     -1.511960399224
 C         0.600092945226      2.625137385016     -1.152970160851
 C         0.425408562605      1.017291400148     -2.870038996354
 C         0.599129271162      3.617993019931     -2.125447702829
 C         0.427223826728      1.998086824410     -3.846944192457
 C         0.533439706591      3.323478392449     -3.474239944533
 C         1.143214452367      0.364251632376      1.016274137803
 C         2.528861773165      0.422116912664      1.310616282006
 C         0.319703779481      0.659033992369      2.090968498935
 C         2.972341205613      0.805048705413      2.571911894601
 C         0.752432300449      1.029152106514      3.353440679684
 C         2.104056361385      1.115763761509      3.602427204011
 C         1.355671568036     -1.405395834393     -0.933747650028
 C         1.205861549277     -2.617690155611     -0.221407193263
 C         2.319529189973     -1.447655078283     -1.934882992948
 C         1.982412190534     -3.732331755023     -0.508622041478
 C         3.095112198429     -2.558467744860     -2.231375464500
 C         2.937459178276     -3.720162218492     -1.506165988311
 F         0.626216908977      4.905118735583     -1.769628046834
 F         0.530578079105      4.285551548503     -4.386871205789
 F         0.304056402700      1.677831266853     -5.130511841540
 F         0.229422139265     -0.237789462114     -3.312558247939
 F         2.623255506200     -0.364404355986     -2.668134737182
 F         4.015853789618     -2.496972018048     -3.186108935322
 F         3.676536694622     -4.789087014265     -1.764569566882
 F         1.806294503270     -4.865799570407      0.175156140825
 F         4.276813151752      0.863714547270      2.837155080735
 F         2.552510451301      1.486045957683      4.792080016554
 F        -0.126809462895      1.332928137957      4.302766551200
 F        -1.029405664131      0.636180203638      1.964041316196
 H        -1.572702896642      0.637321689794     -0.305641490289
 H        -1.445412566949     -1.072123914744      0.258993762731
 H        -1.342533027328     -0.713256223572     -1.515221471924
 C         3.638326673189     -0.008491880727      0.405835589111
 C         4.355161676658     -1.161240799065      0.726726127424
 C         4.079254927894      0.706987530011     -0.694962702866
 C         5.418339991471     -1.607312055242     -0.032315408277
 C         5.148648080160      0.284038537754     -1.470240008298
 C         5.815769616780     -0.880254401803     -1.144430022047
 C         0.174939159836     -2.867143956773      0.830919226152
 C        -1.007102262142     -3.509139709483      0.476121729533
 C         0.366885836968     -2.607423496993      2.179095031001
 C        -1.980456783947     -3.829376544317      1.404319346239
 C        -0.603888039895     -2.898278900271      3.129284640107
 C        -1.778833654079     -3.514186252856      2.739578736576
 C         0.466905481124      3.142358660145      0.243851367876
 C        -0.793773009880      3.231435456590      0.814112316631
 C         1.518690026346      3.653890015547      0.994717288319
 C        -1.011124550829      3.719439553777      2.088480143844
 C         1.331939766500      4.148038706002      2.275887746809
 C         0.062668025147      4.175350360639      2.831053470292
 Zr       -3.709142932416     -0.092801171787     -0.707954509365
 C        -5.200456332317      0.898427983308      1.129705189395
 C        -5.728112667582     -0.382076648118      0.796482522131
 C        -3.915869315437      0.703725001689      1.676988006449
 C        -4.776358335991     -1.356874020618      1.198205673057
 C        -3.658202925345     -0.689134020065      1.731634364266
 H        -3.263468587399      1.487929397582      2.029411597215
 H        -2.762607198870     -1.139235945687      2.128462103478
 C        -5.273258698504      1.256057388070     -2.073234417063
 C        -4.835438070280      0.282311902381     -3.002106042895
 C        -4.177550918830      2.093239966213     -1.743712892378
 H        -6.291647779188      1.368293420643     -1.736080113781
 C        -3.454771193829      0.504714768694     -3.241589961087
 C        -3.058878028556      1.622929311576     -2.466094014266
 H        -4.195824539073      2.944946108852     -1.082261711463
 H        -2.064948147384      2.048678390562     -2.436344185564
 C        -3.995872423061     -2.184054566507     -1.498814506854
 H        -5.054378175182     -2.433879151323     -1.617928210683
 H        -3.514616629336     -2.302779212975     -2.472903368588
 H        -3.569196212631     -2.922204517464     -0.818702531832
 C        -7.101734225428     -0.671686904755      0.273654046336
 H        -7.097477159300     -1.529416755067     -0.400542681003
 H        -7.776936218856     -0.903686862523      1.100195202264
 H        -7.520560577257      0.182633686799     -0.258162315888
 C        -2.619558626063     -0.252727760612     -4.228067941758
 H        -3.243435996204     -0.614064310950     -5.046118431571
 H        -1.847282883291      0.387450235760     -4.651243222402
 H        -2.118533788959     -1.117801477974     -3.788708441770
 C        -5.705398070073     -0.703272884349     -3.713293085765
 H        -6.007480989286     -0.297257062097     -4.681680558996
 H        -5.190235145463     -1.646228550749     -3.891518461545
 H        -6.610126802987     -0.910101888129     -3.140374905735
 F        -1.870984383188      2.815080544684      0.127893013776
 F        -2.239190241508      3.738661998157      2.599366081052
 F        -0.119511185774      4.632915130963      4.057324492390
 F         2.365161451450      4.587113762785      2.979287253210
 F         2.746602590588      3.684332179033      0.501713243149
 F         3.453830384494      1.811963340570     -1.079567543532
 F         5.506167622811      0.975904445037     -2.542399525169
 F         6.822618940526     -1.304736742595     -1.889312513797
 F         6.053924183762     -2.727410488204      0.287617647377
 F         4.019388299219     -1.875676891426      1.796689286432
 F        -1.226772574280     -3.816142558953     -0.799669596413
 F        -3.107605037916     -4.431453170216      1.034887303656
 F        -2.715446552995     -3.794794811159      3.631862097260
 F        -0.399210420085     -2.607400114300      4.405621756622
 F         1.507971656880     -2.095280762739      2.613733718409
 H        -4.898162935022     -2.424749274958      1.101146294595
 C        -5.914393786464      2.212118797335      1.069100163732
 H        -6.488207899971      2.346109722025      0.152331663524
 H        -6.614732721139      2.285574675579      1.904083080641
 H        -5.206971483375      3.036838375172      1.157969077992
105
[Cp”2ZrMe][Me(PBB)] isomer 1 in toluene
 C         1.077897623216     -0.540930871877      0.460671170396
 B        -0.542434455738     -0.074136673637      0.471500308304
 C        -0.476137264177      1.179890017968      1.556363397345
 C        -0.380686118080      2.554826611353      1.249010375195
 C        -0.327904586502      0.872933614884      2.902469302067
 C        -0.284539902319      3.505297106276      2.258185992586
 C        -0.235823907808      1.812143512659      3.914978982046
 C        -0.230407749599      3.154578665165      3.593424196572
 C        -1.134806725306      0.431890590839     -0.997022045273
 C        -2.512701205413      0.617782377269     -1.274232131131
 C        -0.297038153480      0.696627518915     -2.069257400638
 C        -2.931970867606      1.083543895196     -2.515563335700
 C        -0.707804044060      1.148378976561     -3.312420580666
 C        -2.048962632640      1.357802430171     -3.542969983470
 C        -1.484317408546     -1.384249971508      0.890875773876
 C        -1.448356552411     -2.579095312577      0.134787921946
 C        -2.439313925857     -1.377997360498      1.901507263712
 C        -2.319284107838     -3.629476314401      0.391761133593
 C        -3.307138010027     -2.425870931761      2.168188266815
 C        -3.260413308512     -3.568909022293      1.400171057365
 F        -0.205448667352      4.803937335901      1.952176952674
 F        -0.135178538850      4.077845705203      4.542111017570
 F        -0.131219935990      1.433862022494      5.184889661300
 F        -0.241020853666     -0.410081014051      3.296382456236
 F        -2.642174576751     -0.299045103687      2.675971682554
 F        -4.212462440511     -2.317582224810      3.135358368781
 F        -4.092650740457     -4.576395327378      1.627713525283
 F        -2.253399437612     -4.749253561568     -0.334039738546
 F        -4.230168975523      1.262176433218     -2.765022886598
 F        -2.474280583329      1.809998922463     -4.714122257962
 F         0.185176797731      1.412489598699     -4.261150930074
 F         1.044680510639      0.556403820106     -1.958897763681
 H         1.611513759698      0.413817567094      0.302248436730
 H         1.325360160036     -1.251882327260     -0.325150706299
 H         1.272922771224     -0.955711582693      1.460221468713
 C        -3.648186358902      0.248427079709     -0.374535786399
 C        -4.461907523307     -0.827283688616     -0.729694173984
 C        -4.019328636303      0.956212350331      0.756631938747
 C        -5.551632798286     -1.212260979048      0.024570960400
 C        -5.113276159898      0.593326889856      1.527717800633
 C        -5.877346396114     -0.498181914467      1.167244688620
 C        -0.451288768560     -2.881235541857     -0.936274914208
 C         0.669622264128     -3.640650030519     -0.616520567617
 C        -0.625213765326     -2.551945050866     -2.271427289810
 C         1.606645538290     -4.008485957988     -1.564134528943
 C         0.312495188446     -2.887564624912     -3.238938175262
 C         1.429722040201     -3.619887863785     -2.883237167084
 C        -0.216751974923      3.112046857891     -0.129010556531
 C         1.041592344363      3.113167281077     -0.712088051985
 C        -1.228406467289      3.738163025607     -0.846869636797
 C         1.285859935045      3.626698665493     -1.971798244102
 C        -1.014486822541      4.257675644850     -2.112913684560
 C         0.246098979087      4.195853792350     -2.683621968646
 Zr        3.690546607163     -0.512216114782      0.650337803391
 C         5.249559916638      0.403448031958     -1.167730814042
 C         5.655770679310     -0.933712509102     -0.891312661357
 C         3.945637329440      0.353687022447     -1.702332551815
 C         4.610791892876     -1.797180040620     -1.316040427507
 C         3.555413267508     -1.005712151948     -1.806904924701
 H         3.368284039582      1.210116483651     -2.015639775923
 H         2.617310449135     -1.352951857216     -2.208926242271
 C         5.376983537062      0.644747172988      2.041947236594
 C         4.863581992916     -0.322610806852      2.939133341670
 C         4.355906393666      1.586222116597      1.756352272150
 H         6.399362495209      0.683296521064      1.700229755113
 C         3.509259830007      0.008996894799      3.201805119061
 C         3.206188415411      1.186520964383      2.472724370104
 H         4.444984552626      2.459104885498      1.128765418543
 H         2.253212360841      1.698297469436      2.471204061783
 C         3.782555101198     -2.649565030381      1.361256363607
 H         4.814944314196     -3.000315035126      1.452205971192
 H         3.305969604459     -2.760248462213      2.338523612503
 H         3.280043608209     -3.316435596154      0.659429986043
 C         7.000402029816     -1.372912432841     -0.398704593274
 H         6.924283309439     -2.276800679922      0.207141061023
 H         7.653627612859     -1.595604868219     -1.245186856666
 H         7.488833779579     -0.599492466346      0.193996745541
 C         2.619021975768     -0.708402417517      4.169907915276
 H         3.215485096473     -1.157463637040      4.964420789043
 H         1.914421143393     -0.016659338674      4.628865943919
 H         2.036278962953     -1.506539311073      3.705338558498
 C         5.650399630900     -1.407089083782      3.601576844657
 H         5.999089065448     -1.063817215646      4.578431030183
 H         5.054766319847     -2.305794278225      3.755967416919
 H         6.526105035980     -1.672421002731      3.008167006755
 F         2.083118562684      2.579743492105     -0.056290705539
 F         2.503295049339      3.557711363974     -2.501043124894
 F         0.451227728727      4.673214141578     -3.899598067719
 F        -2.015861719134      4.803547114980     -2.789384477652
 F        -2.445391754272      3.855382241191     -0.336230836863
 F        -3.301577042969      1.990167954243      1.175243866004
 F        -5.402313430674      1.269815630964      2.631229248140
 F        -6.907885872001     -0.868532377757      1.910496288647
 F        -6.280279169791     -2.264927610105     -0.328300968521
 F        -4.197019979651     -1.526552417271     -1.829689602941
 F         0.864209038175     -4.018944172454      0.644158815853
 F         2.674867313887     -4.725129381241     -1.228453654492
 F         2.334605890944     -3.943556829511     -3.793333594193
 F         0.129886828414     -2.525838008463     -4.501190785432
 F        -1.719341350514     -1.923667994584     -2.677061287991
 H         4.634481179097     -2.874922933754     -1.262601352029
 C         6.089161071982      1.637616492547     -1.069072479057
 H         6.702370137051      1.667117413708     -0.168795772058
 H         6.766980069927      1.683244281291     -1.924338909132
 H         5.465638534173      2.531478314609     -1.093859970236
105
[Cp”2ZrMe][Me(PBB)] isomer 2
 C        -0.803164686022     -0.108902197473     -0.388726482081
 B         0.848398504748      0.205728511382     -0.191665925239
 C         0.794645918466      1.708184895248      0.513230860655
 C         0.895258983236      2.004734484644      1.889594949152
 C         0.476279124557      2.793026595895     -0.292666860501
 C         0.805704102722      3.314741749088      2.345475337635
 C         0.385745650636      4.101008500565      0.149485049214
 C         0.569882449141      4.374719915481      1.490449491443
 C         1.633338122258     -0.889884850699      0.779612080671
 C         3.043298717180     -1.008585287393      0.865067297543
 C         0.938698327995     -1.784445659828      1.579215099006
 C         3.630071151025     -1.922430671804      1.733881402215
 C         1.514564875165     -2.704226662926      2.439546755875
 C         2.886638979829     -2.773006734850      2.531156832499
 C         1.613411455669      0.126746931360     -1.670652454268
 C         1.537010321900     -1.031638823680     -2.474900072139
 C         2.463570230211      1.108320538154     -2.170267889363
 C         2.276747586192     -1.161368599497     -3.643765846146
 C         3.200164185040      0.990495282227     -3.338666128625
 C         3.120980296644     -0.163968331347     -4.088196193075
 F         0.909344063324      3.578491827820      3.650671900336
 F         0.481465282472      5.616760305059      1.946224648766
 F         0.100427382489      5.084928941755     -0.696364577837
 F         0.209152491652      2.606566034460     -1.598146331527
 F         2.687671032399      2.253988546558     -1.506433837974
 F         4.011433099312      1.969930000811     -3.720519428338
 F         3.827510285726     -0.303202969944     -5.200292393692
 F         2.167917203495     -2.265964550887     -4.386557140506
 F         4.956812703227     -2.021698307607      1.810357918175
 F         3.469931541583     -3.627379070301      3.357897740850
 F         0.750825408196     -3.487465184336      3.194470016925
 F        -0.416623666026     -1.800704181670      1.600139799283
 H        -1.207400006036      0.135523223453      0.611254471609
 H        -1.032009036844     -1.142264178493     -0.651972047997
 H        -1.151449579284      0.596337574303     -1.157099025427
 C         4.040982188473     -0.298472308939      0.008057750709
 C         4.754472556543     -1.031970514806     -0.938911896293
 C         4.390055587926      1.033981766166      0.151997742161
 C         5.730090761909     -0.463284551170     -1.733283992021
 C         5.368366049962      1.628361161256     -0.630606251031
 C         6.036896373000      0.880339177066     -1.580294874902
 C         0.605365175079     -2.172893641594     -2.237863486802
 C        -0.569103060305     -2.230668014934     -2.980574557949
 C         0.888020578417     -3.257583430791     -1.421547684774
 C        -1.439455947133     -3.301420509731     -2.903439407541
 C         0.003864994932     -4.319389755337     -1.283709803843
 C        -1.158665307556     -4.343425204182     -2.032816078872
 C         0.936538791288      0.982794966751      2.979870766277
 C        -0.250447085181      0.398580132209      3.393965776580
 C         2.074351612014      0.643828288334      3.702184134528
 C        -0.315455895535     -0.536917109646      4.408709973956
 C         2.041140886754     -0.293761788433      4.722264731679
 C         0.843043175957     -0.893716382722      5.074796614914
 Zr       -3.397904183243     -0.027632113174     -0.034083658863
 C        -4.611825329676     -1.192890933652      1.828632524428
 C        -5.286056262353     -1.584693163674      0.643662054539
 C        -3.310347392621     -1.725961751989      1.800473441139
 H        -5.030737199907     -0.581312494808      2.613677172090
 C        -4.404494281193     -2.415128833250     -0.100089246738
 C        -3.179038497943     -2.471934923171      0.600226597016
 H        -2.556571871155     -1.603531397222      2.561103825071
 H        -2.306026219339     -3.035754003765      0.303569621692
 C        -5.049338915699      1.694018558962      0.646707634082
 C        -4.763944115520      2.059899281666     -0.691444411588
 C        -3.885780671057      1.900299646048      1.428463784924
 H        -6.010921392515      1.363420720203      1.008747912162
 C        -3.410036513174      2.483036407771     -0.743994763333
 C        -2.879007803230      2.384020240464      0.566516706590
 H        -3.785225115826      1.735064200870      2.489433171077
 H        -1.871964574842      2.642631285966      0.862025796731
 C        -3.821032665553     -0.384450400924     -2.211436855559
 H        -4.890647533267     -0.460186016562     -2.427300739544
 H        -3.417146622671      0.425728345077     -2.824370720944
 H        -3.361443025102     -1.321445953519     -2.535763623542
 C        -4.799097441296     -3.219045856145     -1.293334070954
 H        -5.447940165218     -4.039101628277     -0.975795205334
 H        -5.345044203688     -2.628321126650     -2.029159287719
 H        -3.933656716553     -3.656895809144     -1.784263053872
 C        -6.717373973031     -1.325563760603      0.285881271293
 H        -6.816480687470     -0.903552580119     -0.717171509531
 H        -7.283465110783     -2.259721128118      0.301880159438
 H        -7.185044578474     -0.643515503829      0.994972364358
 C        -2.724776877434      3.039700725243     -1.955156518417
 H        -3.458422521058      3.472536485035     -2.635510190215
 H        -2.022905865722      3.822834795696     -1.672006577674
 H        -2.160804809706      2.288318925369     -2.511819625727
 C        -5.748529235369      2.130848651125     -1.814222182163
 H        -6.125926484714      3.151691379089     -1.910285227814
 H        -5.299820048149      1.849007963245     -2.766032272080
 H        -6.601660437162      1.477287569230     -1.629431887698
 F        -1.402784771623      0.726357745009      2.785898014522
 F        -1.476710573868     -1.097583386785      4.733114558838
 F         0.807479502897     -1.797422726657      6.038325056434
 F         3.153940033127     -0.626407627768      5.359578997258
 F         3.238435309151      1.214039062665      3.435602355238
 F         3.755484603515      1.807677732050      1.022819770646
 F         5.638483959244      2.918209810751     -0.491884848787
 F         6.957541007219      1.441721913700     -2.345952175582
 F         6.365457997142     -1.187559099314     -2.645836765919
 F         4.502493238070     -2.327626242000     -1.101727523689
 F        -0.875074502442     -1.233796674666     -3.805950016941
 F        -2.527147800942     -3.350003367445     -3.665804551846
 F        -1.996272024932     -5.365677346682     -1.931913557840
 F         0.286127910216     -5.325697646368     -0.468882670003
 F         2.036848716116     -3.334941553975     -0.766858323546
105
[Cp”2ZrMe][Me(PBB)] isomer 2 in toluene
 C        -0.799941765615     -0.107641620795     -0.384416812221
 B         0.847826109238      0.207330359196     -0.186393456207
 C         0.798230326000      1.710404664735      0.518946523275
 C         0.901371651224      2.007197487361      1.895215309308
 C         0.480262171187      2.795634462844     -0.286897133479
 C         0.814036064045      3.317407537812      2.350336802273
 C         0.392583840628      4.103636257542      0.155322128160
 C         0.578361484068      4.376943006907      1.495656849517
 C         1.635935120331     -0.888245018068      0.784888062838
 C         3.045853877046     -1.008920858682      0.869114231302
 C         0.940316407388     -1.781537235983      1.585942394459
 C         3.632248154944     -1.922847644520      1.737737346997
 C         1.516962093200     -2.701447386520      2.445725871949
 C         2.888820002366     -2.771354564195      2.536057955710
 C         1.616065125960      0.128569989913     -1.665504750791
 C         1.539406037466     -1.029002640219     -2.471578006614
 C         2.466955232773      1.110367504254     -2.163737625456
 C         2.281535745268     -1.157002871399     -3.639173496982
 C         3.203792363293      0.994163799013     -3.331676073452
 C         3.125888779823     -0.159351887597     -4.081573711695
 F         0.920947056344      3.582726992738      3.655883656567
 F         0.492599057568      5.620366869611      1.951703849302
 F         0.111645030974      5.089330860954     -0.690745019181
 F         0.215275029859      2.610593279409     -1.592660996618
 F         2.693304347332      2.255506185446     -1.498388546527
 F         4.017699581636      1.974059368192     -3.711671645417
 F         3.836539514493     -0.298492558243     -5.192836747981
 F         2.176624486902     -2.261339163223     -4.384111345486
 F         4.960419759934     -2.024307791137      1.813348230195
 F         3.472726415180     -3.625225290014      3.364998229795
 F         0.754556098681     -3.484118751806      3.203124710196
 F        -0.413220306303     -1.796362897872      1.608812280242
 H        -1.211312046180      0.136093649859      0.612666874622
 H        -1.029519693817     -1.140648838193     -0.647922267376
 H        -1.151181911055      0.594872938165     -1.153688369986
 C         4.044176097770     -0.301841189454      0.009945049405
 C         4.753174971587     -1.037340802359     -0.938856637589
 C         4.397945943694      1.029630465635      0.152069142536
 C         5.725898576136     -0.471368845876     -1.738154944903
 C         5.373877854116      1.620531494028     -0.635840209402
 C         6.035712509716      0.871256469042     -1.588264286531
 C         0.606552133997     -2.170371941041     -2.238543605740
 C        -0.564085798469     -2.228581190688     -2.987189636233
 C         0.885056901501     -3.255065456020     -1.421201977630
 C        -1.435073527792     -3.298911476960     -2.913797206870
 C         0.000266341567     -4.316038649969     -1.287279192929
 C        -1.158883897615     -4.340320223579     -2.041266496737
 C         0.943100495977      0.985620535037      2.985751667528
 C        -0.244154418012      0.402074121825      3.401173263017
 C         2.082305440795      0.644623002577      3.704325354909
 C        -0.306173479062     -0.535203132742      4.414898400753
 C         2.051735681907     -0.295595486992      4.721005810102
 C         0.854369856835     -0.894891161972      5.075212020444
 Zr       -3.412397148638     -0.025392972106     -0.031934302004
 C        -4.630206731854     -1.190000993260      1.825482243181
 C        -5.297105608667     -1.585221048893      0.637266843744
 C        -3.326410271541     -1.718699592823      1.803732636825
 H        -5.056116223676     -0.578862421554      2.607320767004
 C        -4.409107430607     -2.413897353539     -0.101398644430
 C        -3.186736568231     -2.466214943899      0.604692056411
 H        -2.577092769349     -1.592854925455      2.568270406021
 H        -2.311495201676     -3.029445799647      0.313217810509
 C        -5.062102210942      1.695708876281      0.645223703918
 C        -4.775221650427      2.057864724811     -0.694160620287
 C        -3.899343887278      1.903452402255      1.428153812415
 H        -6.024549170562      1.368085784862      1.008041904617
 C        -3.420496694203      2.478520403507     -0.746765613550
 C        -2.890952386458      2.382657732102      0.565260757088
 H        -3.803125471742      1.742478784783      2.490441084875
 H        -1.884253963426      2.642143127772      0.861353799473
 C        -3.816012985400     -0.385901438749     -2.212974958247
 H        -4.884472798896     -0.466926222314     -2.432719375915
 H        -3.413527973328      0.425251869586     -2.825588886725
 H        -3.351507298917     -1.322832418971     -2.530959997182
 C        -4.795966248271     -3.218926752518     -1.296153973095
 H        -5.434532047944     -4.047269361803     -0.979813942298
 H        -5.351161602534     -2.632482893842     -2.028379348486
 H        -3.925775300283     -3.644449761588     -1.789758692497
 C        -6.726371920201     -1.328249011016      0.270575678213
 H        -6.820466808165     -0.920681022000     -0.738822078690
 H        -7.292599346479     -2.262001911154      0.296925246424
 H        -7.195432047095     -0.635855873207      0.968238600079
 C        -2.732967332869      3.031258826879     -1.958472609713
 H        -3.465953827341      3.449476478828     -2.648270100454
 H        -2.042998542907      3.825654795213     -1.676799906340
 H        -2.156914050065      2.281541209043     -2.504949047832
 C        -5.759739881820      2.125332614902     -1.817185743549
 H        -6.138162500823      3.145712476936     -1.912892043142
 H        -5.310616933955      1.844714293518     -2.769118969120
 H        -6.611787616865      1.470839199720     -1.631145270674
 F        -1.395045744145      0.730570552067      2.795156269809
 F        -1.465015378349     -1.097839114078      4.741773686858
 F         0.822711716365     -1.805458262714      6.033598882663
 F         3.168039424808     -0.634585360279      5.351453882458
 F         3.247580424090      1.214469117557      3.435129158318
 F         3.770222345455      1.806381692077      1.024796875178
 F         5.646682987149      2.911390586379     -0.501164443446
 F         6.951610769633      1.431655286980     -2.362116670285
 F         6.354736454938     -1.197779955947     -2.654957581274
 F         4.499609528931     -2.333376942616     -1.099634054561
 F        -0.863989511134     -1.232630745095     -3.816358929499
 F        -2.518072514547     -3.347101544706     -3.681820144094
 F        -1.996035995949     -5.362583198871     -1.943605153569
 F         0.279338226834     -5.322290257315     -0.470252714472
 F         2.032071992525     -3.332437192078     -0.760954906021
105
[Cp”2ZrMe][Me(PBB)] isomer 3
 C         1.208684816971      0.344719522458     -0.054362884619
 Zr        3.759265126693      0.466879667599     -0.462332999210
 C         5.359532892791      2.378166237861     -0.796238822501
 C         5.257854961757      1.816282785797     -2.089387602202
 C         4.104667169217      2.918080930261     -0.436598648497
 H         6.257449066660      2.407090626421     -0.198364275695
 C         3.930448439564      2.033247997930     -2.552582625686
 C         3.225126927353      2.705852165748     -1.530845684366
 H         3.874799854621      3.437003338294      0.480456302575
 C         5.237332903445      0.303293803418      1.559272422785
 C         5.804743435606     -0.574417560170      0.595108631851
 C         3.991605849958     -0.221370109786      1.952720179312
 C         4.908608963251     -1.666157201899      0.424282423297
 C         3.785124800190     -1.429825886922      1.244748118500
 C         3.563771658220     -0.951829388814     -2.193745684544
 H         4.455105648726     -1.056577944730     -2.817872180868
 H         3.257345605894     -1.946622581917     -1.872050531641
 H         2.768272802389     -0.543101874143     -2.828089776206
 B        -0.454681365750      0.174032447545     -0.303057243400
 C        -0.425093177229     -0.688980855312     -1.718386254234
 C        -0.613364011698     -2.080750805951     -1.865223858002
 C        -0.016422831265     -0.034696209177     -2.869905328807
 C        -0.531139331518     -2.680217414826     -3.114864390108
 C         0.080795958879     -0.622690733061     -4.118152167228
 C        -0.206772168331     -1.965341614691     -4.252900212611
 C        -1.272873026390     -0.638467756020      0.881951732085
 C        -2.686405193385     -0.666424139945      0.982082949190
 C        -0.606156539049     -1.347558786139      1.868999960375
 C        -3.309515010758     -1.409706266358      1.978776542980
 C        -1.221122295261     -2.076694534330      2.873208791052
 C        -2.597606585324     -2.121193973035      2.926871622182
 C        -1.153010565851      1.686967418385     -0.350467872692
 C        -1.084843885006      2.544232237718      0.773154570094
 C        -1.938010789624      2.169264074718     -1.390211093774
 C        -1.777384622702      3.744803131303      0.819831611934
 C        -2.631276416216      3.371138894592     -1.353703427169
 C        -2.563624011154      4.172061963209     -0.233328442357
 F        -0.719131272281     -3.996741025720     -3.240439686267
 F        -0.117876581354     -2.561104990732     -5.434967432052
 F         0.468904291117      0.086765213253     -5.173062373268
 F         0.350941936229      1.265293962494     -2.813210951706
 F        -2.143515429188      1.455195534987     -2.507668976848
 F        -3.391280730926      3.736462462685     -2.379090868169
 F        -3.227683391078      5.317272334486     -0.175598258201
 F        -1.679061392457      4.534074184261      1.892159675745
 F        -4.638912154640     -1.442547949454      2.062864175657
 F        -3.214816413229     -2.829701782530      3.860255592735
 F        -0.494576081594     -2.757532427980      3.752572546485
 F         0.747539035130     -1.400208033609      1.898488574714
 H         1.626510433339     -0.651519638187     -0.250238844955
 H         1.501196143859      0.675337170928      0.945522495352
 H         1.453703112649      1.083604171424     -0.826371543807
 C        -3.640465344346      0.139955041427      0.158245254928
 C        -4.353185769087      1.169384352151      0.773858269981
 C        -3.940768686950     -0.104146937280     -1.172878886678
 C        -5.274135426127      1.943898064056      0.096376943965
 C        -4.864097318397      0.656581407347     -1.874645807384
 C        -5.528669764225      1.688779957146     -1.242196725230
 C        -0.202768117036      2.294666816990      1.951738342621
 C         1.075169107905      2.835991113156      1.953765568951
 C        -0.582596474026      1.589905053053      3.083839470975
 C         1.971775221476      2.621844956884      2.981751650594
 C         0.300111725913      1.348471754202      4.128327213775
 C         1.583150532379      1.861907261309      4.073864802960
 C        -0.719554986344     -3.047569680162     -0.729321387441
 C         0.448340493886     -3.449744131188     -0.098238424227
 C        -1.889476502501     -3.667525966240     -0.309487119374
 C         0.470183981262     -4.355214456248      0.945187089915
 C        -1.899757343932     -4.578975437467      0.734938775085
 C        -0.717703880423     -4.922309022190      1.370582563719
 C         3.455311878790      1.744177213794     -3.938967991631
 H         3.866728879894      0.807616834993     -4.316881694812
 H         2.369011377258      1.691452605908     -3.988825561071
 H         3.784040072913      2.542635182938     -4.608982737896
 C         6.375290078068      1.260582879333     -2.916155307559
 H         6.156090035155      0.259092389759     -3.290793417811
 H         6.542740523121      1.900516515483     -3.785423345377
 H         7.302170849417      1.221232037030     -2.346602096412
 H         2.197131532838      3.033498918008     -1.591666493035
 F         1.622805101492     -2.934526494725     -0.485988811669
 F         1.617014714707     -4.665827975108      1.539638794861
 F        -0.726738629673     -5.779791817604      2.376845788840
 F        -3.042257566207     -5.115817504722      1.139609660288
 F        -3.046786027624     -3.401704228105     -0.896358743425
 F        -3.315955358615     -1.059158418065     -1.847789963419
 F        -5.086710815033      0.412653417709     -3.157920654109
 F        -6.397313195387      2.432302229547     -1.906685051499
 F        -5.905744299840      2.934706318321      0.713285855808
 F        -4.154606570638      1.438784907455      2.060760126396
 F        -1.814166567853      1.124476581859      3.209834615676
 F        -0.083754349240      0.636118388621      5.176091300834
 F         2.441531633760      1.628735900969      5.054325855315
 F         3.211775398602      3.106517955228      2.917420811379
 F         1.487738279110      3.544906046496      0.900650863978
 H         2.931501706880     -2.082244104144      1.338021716923
 H         3.318183963614      0.208206946974      2.679172273130
 C         7.178598097982     -0.498832663825      0.004890888804
 H         7.854912254598     -1.158363192123      0.553997515927
 H         7.185932266663     -0.817677135353     -1.038459860293
 H         7.585133478974      0.510645697440      0.060223976480
 C         5.185892465286     -2.909825965094     -0.355862807483
 H         5.916748382652     -3.522132523110      0.177562930552
 H         4.278127195502     -3.499534059148     -0.477243343560
 H         5.588864074043     -2.692445192323     -1.345698353935
 H         5.687293128115      1.211761366302      1.930754685456
105
[Cp”2ZrMe][Me(PBB)] isomer 3 in toluene
 C         1.186966433044     -0.370378371019     -0.036396540961
 Zr        3.770936459487     -0.600625083574      0.230481507680
 C         5.333307980596     -2.566600567011      0.223654477037
 C         5.311125919179     -2.176577249251      1.582709997976
 C         4.048238601183     -3.030990539170     -0.135555781508
 H         6.199221734502     -2.534824465233     -0.419747706412
 C         4.003340587113     -2.426776795015      2.083710336685
 C         3.229882018830     -2.946225977583      1.022119517913
 H         3.761284664555     -3.422653822087     -1.098681086451
 C         5.151534658821     -0.194319888689     -1.824419356778
 C         5.786051442014      0.535629564310     -0.781807951320
 C         3.900382793152      0.399076014294     -2.078570228243
 C         4.925420481587      1.609575461087     -0.419709613652
 C         3.757449727392      1.504779352571     -1.204855893560
 C         3.672430588741      0.580934437325      2.140604503451
 H         4.595130970074      0.592442629288      2.726866160240
 H         3.370675761083      1.613132435414      1.964421058762
 H         2.901918843580      0.101801010109      2.756043272736
 B        -0.452970589971     -0.202670383129      0.322654833100
 C        -0.336178542655      0.469119897799      1.834442998774
 C        -0.484215278066      1.833082525235      2.169236895937
 C         0.112277498143     -0.337028322501      2.869260962154
 C        -0.325465705083      2.262917802317      3.479711415455
 C         0.283993625451      0.082216655324      4.176097532124
 C         0.037087001406      1.400779370274      4.496970568660
 C        -1.313086732311      0.772862150408     -0.701356593465
 C        -2.728811832783      0.837482304438     -0.723865724069
 C        -0.678847563475      1.595260278862     -1.620351232833
 C        -3.382529491657      1.715664494616     -1.581255165645
 C        -1.326294776518      2.458970630994     -2.488067317301
 C        -2.702058485082      2.532971934166     -2.463771388764
 C        -1.188819256126     -1.695687267128      0.211605244211
 C        -1.196949583849     -2.401288898573     -1.015176308173
 C        -1.933005994653     -2.294607848159      1.220141552259
 C        -1.922327306586     -3.571711487640     -1.179039551614
 C        -2.656657002880     -3.468383953041      1.065913169936
 C        -2.665773427310     -4.117048106104     -0.150047322257
 F        -0.476466627149      3.555784965865      3.785313304043
 F         0.198307447235      1.836674255042      5.741132613165
 F         0.702706207499     -0.765153853862      5.111265418145
 F         0.442646713937     -1.624350476730      2.627351541545
 F        -2.067446960571     -1.727727050514      2.430036647573
 F        -3.376265161221     -3.949348042862      2.074514159765
 F        -3.364527785647     -5.231680462495     -0.320786116144
 F        -1.901219912175     -4.217383066770     -2.348219801424
 F        -4.714872686697      1.782760734002     -1.591132885617
 F        -3.348514293618      3.370676961384     -3.262720435709
 F        -0.629732566625      3.238974252320     -3.308136761767
 F         0.670847639940      1.631843179418     -1.711028066669
 H         1.646507095030      0.577243340791      0.273269475708
 H         1.419629078961     -0.561126762291     -1.086506783050
 H         1.457204814239     -1.216553299045      0.606996860933
 C        -3.660726719720     -0.054746942737      0.034589363880
 C        -4.425582116174     -0.981992232578     -0.673896372410
 C        -3.891304282639      0.014921852189      1.399804272487
 C        -5.327737766833     -1.826658222422     -0.058398510820
 C        -4.795304239901     -0.819161084552      2.040392941155
 C        -5.511019091731     -1.748519178797      1.312801140012
 C        -0.366161114586     -2.018089213803     -2.195222249071
 C         0.895670794208     -2.580002744150     -2.332005537134
 C        -0.780422746199     -1.162196314613     -3.203889495383
 C         1.747716659647     -2.249301179528     -3.367087081373
 C         0.058159970468     -0.800629985175     -4.249002302434
 C         1.328029921514     -1.342187010895     -4.327272979995
 C        -0.624748102041      2.941767229885      1.175378828108
 C         0.520120230231      3.406884073944      0.544535670414
 C        -1.801316781196      3.624752627100      0.896545182139
 C         0.508048093522      4.439051222303     -0.374347756316
 C        -1.844699719024      4.662048980671     -0.020937710132
 C        -0.688245481404      5.069419074555     -0.664590441495
 C         3.607220709461     -2.314427580067      3.519402553330
 H         4.063250108631     -1.445084487897      3.994236147319
 H         2.526382633239     -2.247680988181      3.632862990136
 H         3.947816285072     -3.201163273985      4.059705089181
 C         6.482130662033     -1.751703947108      2.412915517118
 H         6.311477749899     -0.797880208146      2.915602278263
 H         6.670054761520     -2.496413800757      3.189522945760
 H         7.381528279045     -1.666522341045      1.805896319425
 H         2.199294255226     -3.263300512239      1.096105321095
 F         1.699282562127      2.830087288074      0.803300864950
 F         1.628787376088      4.809102400234     -0.983398626788
 F        -0.730879562359      6.046289835122     -1.555899405573
 F        -2.997087954677      5.257225191100     -0.301072381896
 F        -2.936128076016      3.297887702247      1.499443723034
 F        -3.214631450114      0.861474496402      2.163477422033
 F        -4.948825244712     -0.746643622638      3.355698605481
 F        -6.359116281483     -2.564643171781      1.918020501250
 F        -6.008167462607     -2.719645564353     -0.767816715333
 F        -4.298065862814     -1.080619444642     -1.994233079012
 F        -2.005397284508     -0.659304808953     -3.204662790098
 F        -0.355709365365      0.054667643997     -5.172288922212
 F         2.144677215176     -0.996056436978     -5.309848629447
 F         2.974347689064     -2.763167558149     -3.431226558127
 F         1.337465690244     -3.428823601595     -1.402264392669
 H         2.916215964596      2.178483286583     -1.165665618219
 H         3.183225184059      0.083763960074     -2.821703048998
 C         7.185324860082      0.357670210608     -0.280104415891
 H         7.845644319283      1.078380595382     -0.768183149438
 H         7.252659935947      0.528822842213      0.795194455707
 H         7.566616631109     -0.639640331706     -0.497131332443
 C         5.272525885385      2.729936848985      0.505663627130
 H         5.991817799282      3.394631969749      0.021656134506
 H         4.388239396312      3.315317119905      0.754605415238
 H         5.719981370237      2.371911386853      1.433513281527
 H         5.563554489335     -1.050677646881     -2.337276500551
105
[Cp”2ZrMe][Me(PBB)] isomer 4
 C        -1.191969171409     -0.394801641355     -0.288201905182
 B         0.455126120056     -0.033658946724     -0.388649670577
 C         0.435416954178      1.271749257652     -1.414961258960
 C         0.510969112087      2.637080419786     -1.060629332044
 C         0.174956315214      1.034071859103     -2.757689458598
 C         0.455966418644      3.628279190777     -2.034088181630
 C         0.113110542471      2.011937174692     -3.734219812945
 C         0.276302685844      3.334646276583     -3.373050931810
 C         1.137422408419      0.353566595699      1.073367061970
 C         2.533881907154      0.379990970258      1.314023081522
 C         0.360643422579      0.671378836664      2.177926050223
 C         3.035159010236      0.746595804584      2.558222577021
 C         0.852508624675      1.029198837177      3.422200402088
 C         2.214413683135      1.077286547169      3.620667524712
 C         1.279363331920     -1.372929403982     -0.942270431514
 C         1.190853192268     -2.616108706482     -0.277990222195
 C         2.183623018034     -1.358203005999     -1.998990936725
 C         1.975781479567     -3.701096839592     -0.647268091138
 C         2.967419973844     -2.436998470243     -2.378061525966
 C         2.878030097719     -3.628004964397     -1.689295885511
 F         0.535981198334      4.914994868641     -1.685077743796
 F         0.216239139384      4.297242037989     -4.283086942981
 F        -0.126860295624      1.692272160366     -4.999502157650
 F        -0.069807732093     -0.220699402194     -3.186427892173
 F         2.415687333176     -0.245205294469     -2.713594310995
 F         3.831311402843     -2.317769202292     -3.379406643344
 F         3.628098066905     -4.666821737743     -2.026575561531
 F         1.854148712564     -4.865730636584     -0.005159676665
 F         4.350066624271      0.773724809098      2.773147694408
 F         2.716641488589      1.434372479864      4.792964647239
 F         0.020137204902      1.357501831843      4.404908485574
 F        -0.993768743816      0.692665152130      2.105411950347
 H        -1.637225735434      0.601759983021     -0.104067918127
 H        -1.457134729917     -1.075844653223      0.518382745613
 H        -1.458543145858     -0.804811119650     -1.273208826588
 C         3.599033464047     -0.053846981530      0.359157465376
 C         4.316618546554     -1.217802095586      0.629967929121
 C         4.000070683562      0.677562548697     -0.746789353719
 C         5.348230133695     -1.655509510067     -0.177305248546
 C         5.034772521074      0.262542089023     -1.571093720132
 C         5.708791845847     -0.910027107558     -1.289421788709
 C         0.193277216685     -2.940952034551      0.782514578067
 C        -0.945341080063     -3.649987274562      0.415438222642
 C         0.371576238909     -2.691088959502      2.134587048193
 C        -1.882672223505     -4.071810950964      1.339007370851
 C        -0.579997561628     -3.057616302621      3.076888664063
 C        -1.705270376240     -3.756201432514      2.677699280896
 C         0.479299321788      3.160022601674      0.340730716546
 C        -0.743481498579      3.262985256017      0.986331429923
 C         1.578238407983      3.666133885123      1.024916938812
 C        -0.880808995830      3.750974762654      2.271442809302
 C         1.472766809608      4.159112071995      2.316074847065
 C         0.240177069436      4.196564059727      2.947703333756
 Zr       -3.761073379554     -0.041025972536     -0.598939381481
 C        -5.308976466187      1.035277598599      1.060024447404
 C        -5.845800789472     -0.264499170220      0.883055776076
 C        -4.045721091146      0.919250776283      1.677145479000
 H        -5.795254244130      1.957119876600      0.778910709442
 C        -4.921140396883     -1.191297485681      1.435073544271
 C        -3.807132769513     -0.461322447889      1.901041218562
 H        -3.389088595936      1.730799653774      1.949469498937
 H        -2.939409572791     -0.877252217663      2.392636916494
 C        -5.232854073489      1.216522382766     -2.247393940954
 C        -4.548937949943      0.253251880611     -3.037443831435
 C        -4.265454461761      2.131257648137     -1.747603272824
 C        -3.171000508102      0.567906674491     -2.997535634608
 C        -3.000252810762      1.737423687633     -2.217595597915
 H        -4.471023166210      2.996645214091     -1.135475979325
 H        -2.067817810851      2.234557960449     -2.001492221886
 C        -4.043921464812     -2.162324627586     -1.282697153336
 H        -5.089295248138     -2.434587221933     -1.458588491636
 H        -3.492497672978     -2.347685659092     -2.207498467218
 H        -3.659472922545     -2.841183578070     -0.516210704166
 C        -5.208279408163     -2.639445482948      1.646769919169
 H        -6.002739805262     -2.744844072000      2.389976880772
 H        -5.538585803208     -3.136915082297      0.734244496730
 H        -4.336067063618     -3.164680429874      2.026339198567
 C        -7.212910396832     -0.642381665309      0.400599830233
 H        -7.175079825507     -1.301329251819     -0.470714020624
 H        -7.741589175433     -1.182944365898      1.188945462618
 H        -7.801907634247      0.235188648957      0.144690979541
 C        -5.193994886691     -0.800605313596     -3.878321271781
 H        -5.585974882719     -0.352225244404     -4.794211645310
 H        -4.478381911213     -1.570643690079     -4.161672176952
 H        -6.024960131448     -1.282733134111     -3.362032500814
 F        -1.862101943558      2.856155788364      0.364189669055
 F        -2.074566335085      3.776325660147      2.855125135357
 F         0.137404945710      4.653279144939      4.183549706926
 F         2.550186808068      4.591263413447      2.954891970547
 F         2.773658900457      3.697058577827      0.458144398969
 F         3.364134386298      1.790897968656     -1.086151931262
 F         5.356253304417      0.970898185674     -2.643773612660
 F         6.684733642588     -1.326107658167     -2.078987702372
 F         5.986930927909     -2.785826747556      0.097262437797
 F         4.013980343525     -1.950545905212      1.697675340024
 F        -1.150785069432     -3.947344583494     -0.864349301655
 F        -2.935044294083     -4.789303195604      0.959688739713
 F        -2.602324273227     -4.142454898771      3.573994258686
 F        -0.396238527091     -2.778089872314      4.359239467728
 F         1.479924081592     -2.119240949783      2.581184557761
 H        -2.389486554500      0.017048925196     -3.501659120664
 C        -6.718021315501      1.385005903979     -2.179700511955
 H        -7.058035871707      1.949287523260     -3.051459987835
 H        -7.239321208024      0.428549600627     -2.184490484823
 H        -7.018305917015      1.940086155778     -1.291209760470
105
[Cp”2ZrMe][Me(PBB)] isomer 4 in toluene
 C         1.100707185026      0.453460939158     -0.328005941434
 B        -0.526026236613      0.023801549622     -0.434928916250
 C        -0.447711563550     -1.307615659965     -1.425198073794
 C        -0.475191983361     -2.665142196143     -1.035394830770
 C        -0.183017060892     -1.095665540086     -2.771519789165
 C        -0.371946206884     -3.678436279762     -1.981570429798
 C        -0.073877805533     -2.096050422796     -3.720411259006
 C        -0.189343722834     -3.413645305013     -3.325526745653
 C        -1.212190607474     -0.351540618061      1.030039784009
 C        -2.609020038181     -0.425098607846      1.258404524594
 C        -0.435053301144     -0.610498638249      2.150188677195
 C        -3.108980856682     -0.777691216022      2.506930964150
 C        -0.926987345206     -0.953506736010      3.398645831279
 C        -2.287865368526     -1.048679407059      3.585005229806
 C        -1.399636296874      1.313613612785     -1.033518216627
 C        -1.366448217170      2.578709207256     -0.405725261000
 C        -2.292078721696      1.232622432226     -2.097432508510
 C        -2.191470213680      3.619117122363     -0.813843384271
 C        -3.113152269828      2.267700536836     -2.515934574625
 C        -3.078940459912      3.479854418383     -1.861272621364
 F        -0.407778399564     -4.958679427315     -1.599722252632
 F        -0.083180493992     -4.397746796808     -4.209678971147
 F         0.162724363552     -1.801203802152     -4.993245905181
 F         0.012873904523      0.155680798177     -3.232924924467
 F        -2.475181730400      0.090586187227     -2.781091118962
 F        -3.963191894618      2.084737229277     -3.521381902414
 F        -3.869615398173      4.477493381930     -2.234099867423
 F        -2.126226698240      4.806625248775     -0.204757724086
 F        -4.425571645589     -0.849361183177      2.710822921435
 F        -2.789298591228     -1.395710167854      4.762193144710
 F        -0.094470277891     -1.224178284793      4.399108117218
 F         0.917993387728     -0.582079243958      2.091813806922
 H         1.590485904166     -0.515652217734     -0.114043783491
 H         1.331421752775      1.165332336550      0.462290909503
 H         1.364982629413      0.850483245057     -1.318736601098
 C        -3.680609025757     -0.055454561267      0.283711268235
 C        -4.440474207107      1.089625272021      0.516722365883
 C        -4.046894211863     -0.829802850061     -0.804947130947
 C        -5.477792162869      1.470601413199     -0.311175816522
 C        -5.086838792441     -0.471513983627     -1.648759182935
 C        -5.802132168285      0.684368313662     -1.405486616949
 C        -0.392027374323      2.975521524387      0.652045429310
 C         0.716404614676      3.724948417942      0.273213475015
 C        -0.567955332327      2.752973051654      2.008924280210
 C         1.628833135430      4.210063155421      1.190450696191
 C         0.360862897509      3.183529016970      2.945920998920
 C         1.457669042553      3.919518657251      2.535398193553
 C        -0.438343433981     -3.149348827336      0.379611574047
 C         0.780974092219     -3.187673492081      1.039320765206
 C        -1.525177338479     -3.675983276706      1.067015467703
 C         0.920971623239     -3.633325336939      2.339731824826
 C        -1.416585559032     -4.125660224674      2.372809720431
 C        -0.190838358710     -4.098746855962      3.017113366459
 Zr        3.703353688270      0.190530405888     -0.617624978412
 C         5.284393076284     -0.777461700036      1.073732441885
 C         5.763328652638      0.540863230178      0.868651759336
 C         4.012326498826     -0.703566066032      1.679769149645
 H         5.814192962070     -1.682827898155      0.818385239962
 C         4.793319294174      1.438155999267      1.391427050177
 C         3.709726372747      0.670259720073      1.868617816432
 H         3.392125712527     -1.538167340829      1.967501264042
 H         2.821678601241      1.059385669193      2.345882608451
 C         5.233844229161     -1.044884956546     -2.225671859787
 C         4.515563198253     -0.128599385592     -3.041534108060
 C         4.301781813960     -1.986318643515     -1.708084657131
 C         3.151083212739     -0.496986042168     -2.999412668538
 C         3.023712426323     -1.654157321092     -2.191555524099
 H         4.540756350020     -2.828431715938     -1.075614303576
 H         2.111477764268     -2.183923724252     -1.966507509949
 C         3.886882756925      2.307086948775     -1.350304998232
 H         4.920430261499      2.620744204785     -1.527095466654
 H         3.334076295089      2.444468318143     -2.282808385139
 H         3.469216359742      2.984837543170     -0.600105859786
 C         5.012605707658      2.902725283812      1.566552742506
 H         5.776446459551      3.064365855233      2.331227454871
 H         5.353584522922      3.384319547463      0.649514358529
 H         4.106202326015      3.401178005551      1.899886202801
 C         7.114158480936      0.967732032286      0.381372403024
 H         7.051414522412      1.599627125297     -0.508341332972
 H         7.611947174012      1.554114842132      1.156833977653
 H         7.743599780834      0.110994008026      0.153396160488
 C         5.122994761874      0.930787357175     -3.902953186381
 H         5.541615368110      0.475627030905     -4.803506066495
 H         4.378185152699      1.662364662807     -4.211861825295
 H         5.929493724580      1.458630618047     -3.392673205597
 F         1.887795116332     -2.755884120769      0.417209440610
 F         2.106523187881     -3.596663944982      2.938030933186
 F        -0.087057301163     -4.510769221575      4.269435581016
 F        -2.486360767661     -4.575031893130      3.015259413479
 F        -2.713822344045     -3.766977815696      0.489210934174
 F        -3.371556786051     -1.929843355431     -1.109232284334
 F        -5.373230770095     -1.217792232602     -2.706970488728
 F        -6.782094388233      1.048158651074     -2.217359078385
 F        -6.155518376073      2.587755793705     -0.074254832679
 F        -4.174491123127      1.860900544637      1.567493481243
 F         0.914359445043      4.001061940492     -1.012850355810
 F         2.650435404813      4.963077762889      0.798098702453
 F         2.331203038989      4.365244240455      3.426482930547
 F         0.180496099741      2.928083173977      4.234428815255
 F        -1.654985986762      2.145267224611      2.464252520934
 H         2.352568677995      0.011726429859     -3.520917470128
 C         6.724204698198     -1.149440226923     -2.146725787191
 H         7.090288420907     -1.717690706305     -3.005124276840
 H         7.205274264547     -0.172563378238     -2.171535481337
 H         7.042662818506     -1.672992388773     -1.245717377449
105
[Cp”2ZrMe][Me(PBB)] isomer 5
 C        -1.160406169762     -0.391912918383     -0.287716153288
 B         0.489060410845     -0.032506870692     -0.376430445866
 C         0.483573405364      1.282088739273     -1.391653070418
 C         0.575802259251      2.643390400329     -1.027115998534
 C         0.228955106069      1.057841142582     -2.737714779380
 C         0.533796512394      3.642842342067     -1.992403956072
 C         0.179201651944      2.044068284187     -3.706562456249
 C         0.353617229640      3.362182690461     -3.333978064713
 C         1.165631761287      0.337740343236      1.093285043007
 C         2.560591227139      0.352323150940      1.345122088048
 C         0.382935855014      0.653017969758      2.194220046063
 C         3.054564004753      0.705265331391      2.596227239274
 C         0.867513737389      0.997409906050      3.445261735166
 C         2.228032160183      1.033541812637      3.654867603062
 C         1.312730567346     -1.368416278740     -0.938248519607
 C         1.214453055834     -2.618013499764     -0.288061199193
 C         2.226231992680     -1.345523961231     -1.986984062327
 C         1.999552050716     -3.701519812482     -0.661982686486
 C         3.010693846257     -2.422258460890     -2.370083722871
 C         2.911373101102     -3.620258209854     -1.694976478370
 F         0.625988648112      4.926121522139     -1.632661351027
 F         0.304477145993      4.333218155519     -4.235979670339
 F        -0.057013926194      1.736958399225     -4.975400708569
 F        -0.015582037865     -0.192450043554     -3.179249784589
 F         2.468176356594     -0.225878388638     -2.687976941358
 F         3.885431594039     -2.294027325026     -3.360934117456
 F         3.661969566829     -4.657541553766     -2.035769568312
 F         1.869407526617     -4.872366193939     -0.032880642884
 F         4.367916057207      0.722224437203      2.821574066274
 F         2.723661549266      1.378279401176      4.833677852181
 F         0.029662207651      1.325382215407      4.423513774979
 F        -0.970399310560      0.689623707432      2.109896132431
 H        -1.608493706706      0.605123899741     -0.113161900777
 H        -1.432223766145     -1.068372600941      0.520678419017
 H        -1.420414954866     -0.808809014602     -1.271558747197
 C         3.631272139567     -0.077599803980      0.394569473213
 C         4.343452228055     -1.245833841231      0.660852036270
 C         4.043675138477      0.662960051713     -0.701221232695
 C         5.379943231041     -1.679567963936     -0.142507316363
 C         5.083016989232      0.251796989057     -1.521516993082
 C         5.750898580729     -0.925699466500     -1.245279818453
 C         0.210014306111     -2.952303081630      0.763030936928
 C        -0.931392242245     -3.650123675838      0.383030050408
 C         0.390781853184     -2.730755788557      2.119483575449
 C        -1.867489771450     -4.090122067294      1.299642269757
 C        -0.557706444084     -3.117966699430      3.056410246877
 C        -1.684302971254     -3.806936528859      2.644942052114
 C         0.543718727559      3.155575083730      0.377830595220
 C        -0.682218367161      3.254348217501      1.016448141784
 C         1.637886264992      3.658148685206      1.071899347405
 C        -0.831114789221      3.737198051191      2.301626034718
 C         1.522366672282      4.143518775049      2.365512747702
 C         0.285109456704      4.179380487572      2.988238241563
 Zr       -3.733249427209     -0.029704928945     -0.629803888463
 C        -5.328021721997      1.032007783497      0.985942029686
 C        -5.830988879974     -0.284124058681      0.835714033487
 C        -4.068683658867      0.962900483734      1.619691557617
 C        -4.889166018280     -1.173938932242      1.417843024019
 C        -3.799171233958     -0.405940125210      1.879461205608
 C        -5.190990360677      1.209650178862     -2.311580508246
 C        -4.456993379323      0.234727863529     -3.033582658333
 C        -4.264204172378      2.175968959001     -1.821089427651
 C        -3.091832283387      0.577876040415     -2.985409139749
 C        -2.975772817252      1.774368974376     -2.235556577957
 H        -2.061158156065      2.307602999667     -2.020610578525
 C        -4.017017802798     -2.155492916686     -1.306323342950
 H        -5.063316960872     -2.430850007930     -1.471034285730
 H        -3.474482115954     -2.345142841697     -2.235367524103
 H        -3.623812303170     -2.828414426346     -0.538897745756
 F        -1.794314658246      2.846870254924      0.382795092434
 F        -2.030636861341      3.761246915288      2.873801139152
 F         0.173517164284      4.631317570634      4.225016723204
 F         2.594936257661      4.572561692315      3.014289789012
 F         2.836848260465      3.694402480735      0.513381026129
 F         3.414538144455      1.782480501686     -1.033436216789
 F         5.415495202985      0.968864786313     -2.585012093458
 F         6.731364211080     -1.337697595021     -2.031334250798
 F         6.013623091752     -2.813781460905      0.127425494388
 F         4.032302558571     -1.986345089024      1.720550624667
 F        -1.139026375279     -3.920531032812     -0.902403608541
 F        -2.923438155852     -4.795409124559      0.908138200341
 F        -2.577388116180     -4.215206265693      3.535490845951
 F        -0.369164273105     -2.868625806478      4.344290527088
 F         1.500642214174     -2.169102480194      2.574751084074
 H        -2.282317023497      0.029491257472     -3.443162283695
 C        -6.683551647730      1.318311962783     -2.274854388959
 H        -7.024882212765      1.944958272708     -3.102029459772
 H        -7.153121436948      0.340928614891     -2.381770792951
 H        -7.041862922801      1.771258657906     -1.351170038144
 H        -5.834559726871      1.934972736707      0.681921396137
 H        -3.435895726293      1.797133215711      1.881511496341
 C        -5.140811061859     -2.624508841022      1.656824023548
 H        -4.261849780808     -3.115883648100      2.065211510521
 H        -5.945752318526     -2.735672029037      2.387801502755
 H        -5.440368240277     -3.151438223484      0.750248877007
 H        -4.881438947994     -0.620197786134     -3.536605538168
 C        -4.599441637064      3.466518667453     -1.134409320640
 H        -5.669621337826      3.548854966288     -0.947805311723
 H        -4.073768561168      3.580070782381     -0.185822656202
 H        -4.314460901707      4.305627596424     -1.771133227260
 H        -2.927043752519     -0.789084570004      2.389156213567
 C        -7.182645172020     -0.705753063402      0.345584587137
 H        -7.119313346985     -1.382958531847     -0.509268752307
 H        -7.708043109495     -1.240147859780      1.140381960325
 H        -7.790180436043      0.150598677513      0.062603600240
105
[Cp”2ZrMe][Me(PBB)] isomer 5 in toluene
 C         1.067001570207      0.540168105964     -0.438571204831
 B        -0.533754765864      0.008512488475     -0.455661754235
 C        -0.410132612234     -1.391810834768     -1.341582036544
 C        -0.358105202505     -2.714176552103     -0.848228817945
 C        -0.197073461101     -1.273832535462     -2.708329293056
 C        -0.226830323160     -3.792357573519     -1.715602342263
 C        -0.059050129535     -2.338956468431     -3.579881056248
 C        -0.093193964431     -3.625516163167     -3.080857267336
 C        -1.153769143571     -0.284163577919      1.057721670936
 C        -2.536534571133     -0.413027706385      1.342322272235
 C        -0.328142355063     -0.410859639368      2.165746081253
 C        -2.975481804588     -0.690602371389      2.632193215763
 C        -0.759667419807     -0.678678428810      3.454437243090
 C        -2.106318069196     -0.830761569724      3.697406140193
 C        -1.500825984588      1.193123020016     -1.123484641951
 C        -1.522392746036      2.504837474604     -0.600160888682
 C        -2.421320637994      0.975070352495     -2.143439102137
 C        -2.421380689162      3.459964624036     -1.058366688623
 C        -3.317085560757      1.923563521336     -2.610840854428
 C        -3.333535477673      3.185233419738     -2.056682680286
 F        -0.184199966058     -5.038767581832     -1.234858784296
 F         0.043311830009     -4.669699551439     -3.888673948038
 F         0.125821282150     -2.133750191995     -4.878411727694
 F        -0.091808950423     -0.054306125052     -3.272910874633
 F        -2.557918242307     -0.227182390793     -2.727507374384
 F        -4.189180235478      1.609769363150     -3.563622502481
 F        -4.194621245990      4.102323254694     -2.476927309058
 F        -2.407742104850      4.694828396519     -0.548202458224
 F        -4.278545832276     -0.816654226969      2.889000699014
 F        -2.549104397208     -1.109879005092      4.915334794633
 F         0.118873279709     -0.825047859362      4.441425977172
 F         1.018803783046     -0.319245339292      2.055205221433
 H         1.625697704945     -0.380434846872     -0.182733883178
 H         1.279966881500      1.315064939585      0.295732145206
 H         1.274151312171      0.888204728204     -1.460873894765
 C        -3.658551685527     -0.184440924376      0.381043095442
 C        -4.477774102528      0.930654020648      0.549482199853
 C        -4.012593594380     -1.065388228982     -0.627830341810
 C        -5.561089154916      1.183308056082     -0.268781524921
 C        -5.097242591082     -0.836430528832     -1.460188767956
 C        -5.871519108851      0.293549630973     -1.284885609290
 C        -0.542666294805      3.042334107004      0.388330724653
 C         0.511647311523      3.815584756888     -0.085492295499
 C        -0.676069800593      2.934432382276      1.763726598408
 C         1.411263727803      4.435864344360      0.760435926848
 C         0.241603442988      3.505462855094      2.634093210054
 C         1.281921232431      4.265032561948      2.130526261793
 C        -0.254877939932     -3.082393455096      0.597730483558
 C         0.983115568106     -2.992762988460      1.214735864444
 C        -1.283166283344     -3.620996666951      1.361374924898
 C         1.194978222988     -3.327557815871      2.537888027553
 C        -1.103941927788     -3.959066679463      2.693310565377
 C         0.137476023563     -3.807321097226      3.288624339840
 Zr        3.678341493586      0.406421058154     -0.816649585113
 C         5.402117278900     -0.328389874816      0.845460806994
 C         5.758274809642      1.013569228845      0.561538961895
 C         4.152714557914     -0.332967851858      1.502601164934
 C         4.735267583865      1.850122987588      1.083189685474
 C         3.741518804397      1.018506250779      1.642264355276
 C         5.225405735181     -0.830486225043     -2.414322769032
 C         4.382390964900     -0.006042521724     -3.202702868804
 C         4.411465223012     -1.834912441779     -1.812170089248
 C         3.060403279887     -0.477941947611     -3.085431578802
 C         3.081132809493     -1.604706019331     -2.225428536947
 H         2.230917680790     -2.205393675323     -1.936565758775
 C         3.709309074929      2.479112829391     -1.689157784705
 H         4.717254238757      2.845490397855     -1.907099117758
 H         3.133315020113      2.520937202492     -2.616598605731
 H         3.261331583507      3.174266603090     -0.973157124052
 F         2.037130592159     -2.538863763821      0.520211613172
 F         2.395237087696     -3.171213657197      3.085769511470
 F         0.307389927394     -4.114105585502      4.563564107742
 F        -2.121424074598     -4.421977995017      3.406616889561
 F        -2.480228915125     -3.832493927799      0.835492294732
 F        -3.283580428726     -2.147525885685     -0.865264511983
 F        -5.372154198556     -1.681852788760     -2.444176589521
 F        -6.895121449526      0.533887955307     -2.088621434994
 F        -6.296722062156      2.275422060728     -0.097250984212
 F        -4.227083917235      1.798423690936      1.525876087973
 F         0.665520503012      3.983716242920     -1.396020094024
 F         2.379337148431      5.205815377155      0.276294642051
 F         2.140786398239      4.846781891290      2.955102527478
 F         0.102056476646      3.361085828574      3.944646798395
 F        -1.713411173700      2.306162408859      2.299233448842
 H         2.192638739434     -0.056602820107     -3.570256732685
 C         6.721508958726     -0.784428384245     -2.407446879779
 H         7.108925227923     -1.451240394005     -3.181017256260
 H         7.086334298242      0.219863689007     -2.620132797270
 H         7.140740980751     -1.108749863662     -1.455825277644
 H         5.999049791501     -1.197228047668      0.614530476075
 H         3.619182169355     -1.201800007718      1.856705256344
 C         4.831797275602      3.335166143182      1.179212613103
 H         3.901476914974      3.768216249349      1.537288730844
 H         5.613445358174      3.600578116737      1.895307183949
 H         5.084485157496      3.798800747995      0.225105568043
 H         4.708082124024      0.835561343849     -3.794412237311
 C         4.890541883800     -3.014559999892     -1.019882844386
 H         5.963956158585     -2.962609263004     -0.842346547031
 H         4.385629713502     -3.100310243053     -0.057167618573
 H         4.696862220232     -3.932708164331     -1.576896375804
 H         2.843133133583      1.355034806581      2.139226297198
 C         7.047228894201      1.525926005903     -0.004956086848
 H         6.896019517916      2.103917747090     -0.919528714353
 H         7.524314635582      2.189698603281      0.719554991371
 H         7.738460997162      0.714626402921     -0.220098970129
105
[Cp”2ZrMe][Me(PBB)] isomer 6
 C        -1.131031487336     -0.297981088777     -0.378311973092
 B         0.523783044586      0.069020688819     -0.426116250775
 C         0.554599408369      1.434038690414     -1.372602569320
 C         0.662006840827      2.768268423704     -0.924522129945
 C         0.377644967105      1.299982379813     -2.740104663982
 C         0.744543732001      3.820837106138     -1.825763232425
 C         0.455239009071      2.338477454062     -3.651736430182
 C         0.668645079821      3.622384300806     -3.191798140376
 C         1.219380591231      0.375788972203      1.049924527149
 C         2.618698642640      0.440251189951      1.271631752553
 C         0.450073638046      0.590176823701      2.181740174727
 C         3.122376081239      0.747766223656      2.530782184969
 C         0.944000848610      0.877939171101      3.442838016576
 C         2.305996282624      0.972650890184      3.624377525503
 C         1.351865658920     -1.250750922908     -1.024952281682
 C         1.268994054459     -2.509278423531     -0.386420645038
 C         2.261265010159     -1.209088460121     -2.077793678705
 C         2.050501230962     -3.585266548100     -0.791381052087
 C         3.038353921394     -2.280411638562     -2.492023339666
 C         2.944503554215     -3.489842990429     -1.839020064504
 F         0.855024319096      5.076393410966     -1.383319593263
 F         0.738011044087      4.641464826163     -4.037400752864
 F         0.293579007682      2.112422003531     -4.950141348441
 F         0.072028388515      0.095240479784     -3.262281471841
 F         2.515564987510     -0.076417517172     -2.753608167235
 F         3.902694634136     -2.133834345731     -3.489267353606
 F         3.686970775806     -4.523312572230     -2.207759834911
 F         1.941589350917     -4.764408451347     -0.173044185906
 F         4.438045684455      0.814279116399      2.730306503379
 F         2.812982767443      1.268188303965      4.811473337193
 F         0.113748516125      1.099679111894      4.456969504437
 F        -0.903572101913      0.567893304838      2.116911770213
 H        -1.605821112198      0.684293418248     -0.189055684437
 H        -1.418513684212     -1.010390282065      0.397931678510
 H        -1.356010873650     -0.684558236765     -1.381055432529
 C         3.686750959613      0.091550875672      0.282966019373
 C         4.429215272311     -1.073220122580      0.481438240190
 C         4.073120137642      0.892388403600     -0.779547260181
 C         5.454892053865     -1.452489969618     -0.361109380768
 C         5.103062867934      0.536551381691     -1.637849997609
 C         5.790783304950     -0.643325552631     -1.435750280097
 C         0.328481424731     -2.874723339183      0.717015061090
 C        -0.830112013742     -3.577957170828      0.400448428037
 C         0.640383954866     -2.755395902078      2.063140416479
 C        -1.648233749807     -4.126400313547      1.369073021969
 C        -0.179518866809     -3.272709259304      3.056866760145
 C        -1.321330628970     -3.965388306255      2.706142211705
 C         0.520020698728      3.189233739812      0.500022418881
 C        -0.752146779319      3.245074838568      1.048845892822
 C         1.562509743173      3.636969722099      1.301790424132
 C        -0.989407891493      3.648641511187      2.349371021804
 C         1.354593777601      4.046819428511      2.608630251580
 C         0.074621825899      4.045037064197      3.139719874155
 Zr       -3.748781587225     -0.069385867185     -0.716504161265
 C        -4.846679278030      1.482994535018      0.882412306424
 C        -5.809123558286      0.486420305076      0.580706828461
 C        -3.826012293064      0.869590885558      1.634664306039
 C        -5.393952104123     -0.734572864389      1.166461373359
 C        -4.149043714098     -0.499859814191      1.805090303840
 C        -5.222869019380      0.951501229430     -2.448306298724
 C        -4.801353308850     -0.257556708334     -3.057130543584
 C        -4.099777773083      1.800364315664     -2.305394176993
 H        -6.242412875243      1.198486848438     -2.197481465369
 C        -3.402211744274     -0.164328319857     -3.281382810720
 C        -2.982836432864      1.108002173795     -2.818202055328
 H        -4.095869804558      2.801887080492     -1.904558925526
 H        -1.978196379767      1.496047182139     -2.859028297981
 C        -3.975714128190     -2.286529690638     -0.961730217858
 H        -5.007639423483     -2.609648136226     -1.112237446398
 H        -3.381270289185     -2.648365258161     -1.804327359642
 H        -3.613857291296     -2.777141009034     -0.053202602591
 C        -2.553851239571     -1.191106295090     -3.970369461492
 H        -3.173362776254     -1.988475850901     -4.378543608966
 H        -2.001571836417     -0.731234256557     -4.789938533627
 H        -1.816294551809     -1.647720220736     -3.306924487198
 C        -5.700237931595     -1.367993263979     -3.500251087947
 H        -5.972998184438     -1.228854923692     -4.548779713642
 H        -5.221468583711     -2.341371188850     -3.404194047128
 H        -6.620026096306     -1.382079405457     -2.914238062174
 F        -1.815462785757      2.888155012459      0.309386302480
 F        -2.225590157195      3.650145479773      2.838748114327
 F        -0.128705678807      4.422287907348      4.390165496308
 F         2.377132934272      4.425696310976      3.361388995788
 F         2.801676263073      3.677601487251      0.835968280926
 F         3.435560206730      2.024928997697     -1.045780781652
 F         5.404011523698      1.311810621585     -2.669737131928
 F         6.760261499099     -1.002633248903     -2.260221958641
 F         6.112438485502     -2.586799965909     -0.155736947861
 F         4.158636328021     -1.866304244142      1.513378337277
 F        -1.156082452600     -3.755417288302     -0.878577808734
 F        -2.755837873691     -4.785437422340      1.042343300022
 F        -2.125570769146     -4.446186923277      3.642335531406
 F         0.134891216697     -3.115277874639      4.334810810404
 F         1.768390028104     -2.179303203327      2.449670784459
 H        -6.740919568562      0.634534397334      0.057142244324
 H        -4.889919025708      2.524861912864      0.606198232163
 C        -3.393362105572     -1.496245338419      2.623785026946
 H        -2.316809478586     -1.342448607638      2.543879531240
 H        -3.660205277615     -1.400204498241      3.678825065092
 H        -3.634111870511     -2.514827974478      2.317954325715
 H        -2.952663070308      1.360655510356      2.030556058470
 C        -6.196826999010     -1.993145186931      1.233039169888
 H        -5.571808714470     -2.883411923978      1.164510218871
 H        -6.733657365371     -2.035961762452      2.183368881674
 H        -6.933044841100     -2.031202288919      0.429682354959
105
[Cp”2ZrMe][Me(PBB)] isomer 6 in toluene
 C        -1.239150734469     -0.271358448658     -0.408128607415
 B         0.428771485945      0.012763136188     -0.443242501130
 C         0.549272987150      1.308022771099     -1.477625215340
 C         0.718950857193      2.662445974119     -1.117393512794
 C         0.389257366604      1.090484014388     -2.836750975468
 C         0.871682577326      3.645342864792     -2.085348942897
 C         0.537004659258      2.059892345199     -3.813295763420
 C         0.808966849872      3.358961596850     -3.435725485528
 C         1.115331738727      0.384627160489      1.023581642071
 C         2.511714412500      0.392006651959      1.271843082728
 C         0.336588291891      0.715152403097      2.121038487232
 C         3.007043884104      0.758144445444      2.518312143482
 C         0.822229630934      1.061609052785      3.370636538248
 C         2.183534980926      1.098147299788      3.575343643692
 C         1.203555293028     -1.383802228185     -0.933880767383
 C         1.045193861881     -2.591531036234     -0.215536489735
 C         2.132453849103     -1.457875450925     -1.967787670411
 C         1.779237745626     -3.728679150530     -0.532389150584
 C         2.861014515257     -2.591350782055     -2.294193927399
 C         2.695094592946     -3.747496860495     -1.564747075504
 F         1.042182747954      4.921804015569     -1.726508664437
 F         0.947994217984      4.314222703751     -4.346842370501
 F         0.391174751795      1.755048552744     -5.098182878946
 F         0.036586906017     -0.130395874483     -3.284739555669
 F         2.457464035098     -0.386801574082     -2.711671303263
 F         3.751415626203     -2.554692365586     -3.280390937379
 F         3.393923717120     -4.838790093657     -1.847423082251
 F         1.602536392287     -4.858138826920      0.159987723256
 F         4.321902692317      0.771294768567      2.742855537047
 F         2.683885899067      1.449553429387      4.751535297714
 F        -0.012405508172      1.395277101029      4.350189164724
 F        -1.013017531349      0.758463306910      2.027878208245
 H        -1.676918742925      0.739977068748     -0.301851712805
 H        -1.577128697855     -0.911363077630      0.409663272039
 H        -1.465839213521     -0.720573860604     -1.383830240529
 C         3.578914774262     -0.076579766493      0.332751783120
 C         4.255758813248     -1.261986789532      0.622908632743
 C         4.026172465984      0.630176973118     -0.771882778084
 C         5.272323973631     -1.750471471376     -0.172595597957
 C         5.049645912155      0.163698361584     -1.583377168706
 C         5.668495343295     -1.034509734394     -1.291236937962
 C         0.067150465742     -2.835235999582      0.889171142575
 C        -1.116638513465     -3.506362562750      0.596684268890
 C         0.356348773940     -2.632416190492      2.230132344386
 C        -1.980737497006     -3.941563589216      1.582696879922
 C        -0.509421814593     -3.032487624908      3.238159593002
 C        -1.676078007049     -3.694304945866      2.911643871270
 C         0.575800322313      3.186374762277      0.272584905357
 C        -0.701078180767      3.341934193294      0.791316305616
 C         1.626787323787      3.633814607145      1.062880380836
 C        -0.937010206246      3.841778540342      2.058447106657
 C         1.419971156347      4.136945780516      2.336125194335
 C         0.133756693568      4.233611072661      2.841380916879
 Zr       -3.855163089712      0.047089830640     -0.830684151909
 C        -4.894988016436      1.771115119133      0.619919884237
 C        -5.903868123221      0.805650639241      0.372213756893
 C        -3.922380355365      1.163599595734      1.438557854117
 C        -5.565732673709     -0.387568022680      1.057544454692
 C        -4.321985354896     -0.170427185207      1.704366934298
 C        -5.240447063342      0.988217938067     -2.673144663992
 C        -4.861224853290     -0.283680977560     -3.173065421607
 C        -4.083114378449      1.796371446118     -2.569489892716
 H        -6.252995419048      1.299204676550     -2.468851377230
 C        -3.454326194421     -0.271415045683     -3.365228066345
 C        -2.987595032536      1.015421877559     -2.994336816168
 H        -4.044816609882      2.826567567835     -2.251028915400
 H        -1.965530962288      1.354059970464     -3.040394312086
 C        -4.168439880288     -2.172124675485     -0.903260328645
 H        -5.211274325775     -2.459753138501     -1.051242410301
 H        -3.575754743798     -2.625150840510     -1.701855610969
 H        -3.847964905163     -2.601796015720      0.050562712062
 C        -2.639170381425     -1.387535922050     -3.946756722036
 H        -3.283192875929     -2.201347521753     -4.276618793399
 H        -2.072920538513     -1.029164267156     -4.806703025623
 H        -1.917270760775     -1.799803655914     -3.238606612465
 C        -5.801182690460     -1.384305011332     -3.550149412090
 H        -6.043699933601     -1.314804262960     -4.612867543746
 H        -5.370920375576     -2.368015210292     -3.368421250247
 H        -6.733248986095     -1.309519832897     -2.988927784548
 F        -1.766630979861      2.988939808328      0.057137723220
 F        -2.177537707461      3.936278824282      2.525432880846
 F        -0.068448617060      4.697182700658      4.063614709688
 F         2.449981333070      4.508958787996      3.084370682728
 F         2.875089621742      3.581936903192      0.619009600332
 F         3.455631789517      1.774008264093     -1.126456489741
 F         5.408577166507      0.850562249780     -2.659724762355
 F         6.628200103466     -1.501412457988     -2.073857798959
 F         5.863245522935     -2.903579551930      0.118957695300
 F         3.927979645406     -1.969314139195      1.700241923568
 F        -1.421435781060     -3.766425032300     -0.673165792299
 F        -3.108459101949     -4.575625426308      1.278403867624
 F        -2.521697250056     -4.065545325088      3.860820498751
 F        -0.214013873290     -2.794077832415      4.508870522255
 F         1.505590946460     -2.086530741457      2.601653353801
 H        -6.815844813588      0.962555995841     -0.182991592109
 H        -4.878726939357      2.789172006601      0.262971915479
 C        -3.637599965300     -1.139315355635      2.613883059732
 H        -2.553046990428     -1.039665444811      2.557492038670
 H        -3.930838864780     -0.957610897337      3.650474719546
 H        -3.917190966767     -2.165091454185      2.371333285770
 H        -3.031097265246      1.636417341629      1.816495072383
 C        -6.435657341743     -1.594182346002      1.199161587614
 H        -5.858032780537     -2.518389224113      1.212391487558
 H        -6.990891121309     -1.536464528999      2.137977812240
 H        -7.157967182285     -1.654147849466      0.384831761014
146
syn-[(Cp”2ZrMe)2µ-Me][MePBB]
 C         0.934923221103     -0.639668235096     -0.644003075155
 B         2.202963564559      0.209748016374     -0.016895021561
 C         2.385556512162     -0.564205962747      1.444783584081
 C         3.297690917068     -1.604129410930      1.734959822253
 C         1.431917011453     -0.356020082949      2.429399225851
 C         3.285262565462     -2.247149683004      2.966906764626
 C         1.400555143850     -0.996449653375      3.654618106895
 C         2.357956237066     -1.945304319950      3.945974958936
 C         3.606666872837      0.160109817669     -0.904704043674
 C         4.707536961701      1.029240888119     -0.704667092505
 C         3.767844533020     -0.747302189967     -1.944705004046
 C         5.858319202106      0.913420494318     -1.476327759725
 C         4.905777820953     -0.853455673834     -2.729061842575
 C         5.976916161946     -0.020113854736     -2.488212647434
 C         1.767271370054      1.823008536565      0.038910071172
 C         1.313624604666      2.482367469583     -1.128767265868
 C         1.815160937658      2.631797295683      1.167981626720
 C         0.949018040970      3.821088458150     -1.109407740805
 C         1.460272885110      3.972544542198      1.192923166499
 C         1.018733725305      4.584354383806      0.039076002036
 F         4.162086773477     -3.223322092717      3.223380601259
 F         2.351675509476     -2.583256070063      5.111562075159
 F         0.436567449098     -0.725046546732      4.533536776100
 F         0.395939786708      0.490519763340      2.212355433865
 F         2.244584622219      2.158898017521      2.349598177327
 F         1.544857030368      4.670930055703      2.319400158809
 F         0.640781400121      5.856905572502      0.040702531427
 F         0.468572827014      4.405298688419     -2.216275947800
 F         6.892555654950      1.731928969639     -1.273448399632
 F         7.085826206421     -0.116354327346     -3.209090798395
 F         4.982641598702     -1.776718264278     -3.682888899678
 F         2.804750300656     -1.641112269390     -2.257037529418
 H         1.069630375991     -1.701337200336     -0.449294391821
 H         0.777496802804     -0.548910720386     -1.714925935863
 H         0.018706764867     -0.326486005228     -0.126655882558
 C         4.731906564123      2.197938262627      0.228144367633
 C         4.753013236417      3.487988716629     -0.304131186837
 C         4.807870863136      2.101877467711      1.607804698150
 C         4.783379297056      4.617167953812      0.488875703472
 C         4.855523034448      3.221077610962      2.426589024224
 C         4.827886501277      4.482547992074      1.868343785446
 C         1.119557476536      1.812875767986     -2.451539545170
 C        -0.143294450198      1.386574233631     -2.834045538619
 C         2.136717546539      1.617581244199     -3.373678180074
 C        -0.389290475871      0.744724279408     -4.029715331483
 C         1.926731442545      0.950897599307     -4.573955341108
 C         0.658473474824      0.510699699510     -4.905022611083
 C         4.220477400165     -2.226289009754      0.735797203146
 C         3.732175861556     -3.216853886928     -0.103938043313
 C         5.581067665745     -1.957975279508      0.648356144304
 C         4.516855542943     -3.857326785739     -1.045380827378
 C         6.391071459761     -2.580988449891     -0.286072570044
 C         5.856745256243     -3.529311362640     -1.143029632272
 Zr       -2.338716324391     -2.924704439148     -0.057465690420
 C        -1.457696776802     -4.678388795482     -1.607922034320
 C        -2.731857886623     -4.392360220054     -2.154152921573
 C        -0.631689113006     -3.537470407040     -1.759380315363
 H        -1.153696691635     -5.632283309150     -1.204686656193
 C        -2.703477998160     -3.056065207785     -2.629116220956
 C        -1.407800497380     -2.539034920350     -2.385672619157
 H         0.406802405645     -3.456556323296     -1.479995636798
 H        -1.067807249728     -1.548493338511     -2.651162496363
 C        -1.182834284571     -4.446124587833      1.568931753850
 C        -2.444573917286     -4.221010615402      2.174093166964
 C        -0.461222941973     -3.228645438753      1.557064466965
 H        -0.814967688555     -5.403865082439      1.234290806440
 C        -2.517020634240     -2.845544616430      2.516615907045
 C        -1.290429781852     -2.246338856333      2.135135850164
 H         0.546160029657     -3.076307396899      1.199963171776
 H        -1.026542417448     -1.208712731145      2.264473667260
 C        -4.526564456946     -3.489479837821      0.082897756950
 H        -4.690280664369     -4.564621365410      0.186188068939
 H        -4.980808440271     -2.997764142956      0.950295027034
 H        -5.067757499433     -3.169008063319     -0.812101144948
 Zr       -4.044174444971      1.732222550603     -0.038971530800
 C        -4.212224362466      2.504237798094     -2.410727608632
 C        -4.548753289276      1.135339447997     -2.451129804338
 C        -5.247412496789      3.176028761179     -1.718467499908
 H        -3.330965462996      2.954130129579     -2.839966528406
 C        -5.789843552886      0.954247336835     -1.789783570364
 H        -3.951801477417      0.359984103443     -2.905780163352
 C        -6.228959513216      2.227537296936     -1.343702226301
 H        -5.310374324762      4.239125483112     -1.543858399890
 C        -2.225729618083      3.421323276901      0.106737823209
 C        -1.782323719954      2.349880162533      0.913777315962
 C        -3.339384104924      4.010540207584      0.751767116250
 H        -1.790750525107      3.739445296336     -0.827642403252
 C        -2.617472109086      2.276807738706      2.057353977955
 H        -0.941195242438      1.703828929399      0.703427358475
 C        -3.579541078508      3.315573058583      1.960532591768
 H        -3.887579312960      4.876161498894      0.412183530230
 C        -5.606524420255      1.052521970025      1.454329427017
 H        -6.304398427273      1.850985447557      1.722524041394
 H        -6.195813686015      0.221845108898      1.050941897044
 H        -5.134216842306      0.716228153986      2.382351569757
 C        -3.054620389931     -0.465305396047     -0.136972314719
 H        -2.983678124672     -0.598826274953      0.940938378466
 H        -3.854973788670     -0.987844089150     -0.662332805774
 H        -2.125985684210     -0.294925470456     -0.683691323469
 C        -3.811657166835     -2.378779111998     -3.374893863832
 H        -4.247858758071     -3.062765294289     -4.105059988665
 H        -4.621971892703     -2.045565437042     -2.721506929971
 H        -3.429685110705     -1.515023090740     -3.917228019096
 C        -3.849270857856     -5.365315925019     -2.350183682770
 H        -4.824692338513     -4.888431195768     -2.257505156657
 H        -3.784432173293     -5.803468837968     -3.349192255596
 H        -3.796256885302     -6.178056604783     -1.625401034975
 C        -3.642680857177     -2.169758402237      3.239370507459
 H        -4.463493417778     -2.862311888351      3.420860844172
 H        -3.297452705115     -1.795777312816      4.205101284532
 H        -4.046872656477     -1.318445689555      2.685465381236
 C        -3.448326778783     -5.277876154375      2.509897553288
 H        -3.281808490867     -5.637251133391      3.527814210563
 H        -4.470343655248     -4.906175007344      2.448378713388
 H        -3.356652756582     -6.130387440304      1.835775167248
 C        -6.551849163922     -0.329121332319     -1.650175058596
 H        -6.019653212555     -1.071920168075     -1.049934196228
 H        -7.513463764575     -0.157622523909     -1.167921145647
 H        -6.745691213090     -0.768957922582     -2.630125382179
 C        -7.541047162368      2.540683365547     -0.695348886688
 H        -8.321075745261      2.640104180863     -1.453654488211
 H        -7.847408637558      1.762034658716      0.002334280711
 H        -7.487183296996      3.481663472420     -0.146667293799
 C        -2.453608307514      1.358854059583      3.227201532616
 H        -2.106437019819      0.374101617814      2.921060958303
 H        -1.706434078577      1.754610606300      3.918471194363
 H        -3.388792133757      1.238448401844      3.775067981563
 C        -4.582351065367      3.692780545791      3.003879248574
 H        -5.023131477893      2.817763069139      3.481232345829
 H        -4.104001956599      4.291651009823      3.782142881486
 H        -5.389326938866      4.286351654576      2.572771971852
 F        -1.178873494239      1.541768601014     -1.996803255059
 F        -1.622761005822      0.331683498515     -4.332837810529
 F         0.440336627713     -0.113531490588     -6.050781925443
 F         2.933620261885      0.754207290983     -5.411426757814
 F         3.355322132633      2.076484193319     -3.141613630458
 F         6.152495082534     -1.086864562318      1.467580396515
 F         7.677947983200     -2.269562389993     -0.370912785595
 F         6.624517444268     -4.118541344739     -2.045338650458
 F         3.990275294507     -4.769265871289     -1.853247663809
 F         2.444917936634     -3.581101871121     -0.032580854695
 F         4.739582772424      3.665528564177     -1.621671889696
 F         4.769146352265      5.828205120238     -0.056870845714
 F         4.845232198468      5.558256650320      2.640273200193
 F         4.881473018862      3.079092882449      3.744810815098
 F         4.789225900057      0.920677918542      2.208981614076
146
syn-[(Cp”2ZrMe)2µ-Me][MePBB] in toluene
 C         0.967881547607     -0.652291655949     -0.664753387911
 B         2.226358642927      0.201033501197     -0.026228144862
 C         2.405736635465     -0.573484304599      1.436146737696
 C         3.321578342609     -1.608159475754      1.732368492539
 C         1.443579053026     -0.370425215082      2.414305302171
 C         3.302722102870     -2.252800138366      2.963100439444
 C         1.407115030680     -1.012426895843      3.638599671584
 C         2.366737180215     -1.957382938795      3.934650801997
 C         3.637993217747      0.160899546718     -0.905674988631
 C         4.732025522797      1.038021133820     -0.702410671638
 C         3.810836216078     -0.747107274028     -1.943918012104
 C         5.887006392481      0.929227526437     -1.468339741937
 C         4.953168713688     -0.845023179331     -2.722743738178
 C         6.017032564503     -0.004263196458     -2.477902662705
 C         1.782928665988      1.812439469210      0.033343718251
 C         1.326757853905      2.473461144726     -1.132575456341
 C         1.824614360531      2.617006643934      1.165496830625
 C         0.957574666267      3.810811009548     -1.108755298645
 C         1.463046167927      3.955318237095      1.194921304711
 C         1.022094552343      4.569574483296      0.042827252304
 F         4.183832687324     -3.225484167099      3.225878684453
 F         2.355337325400     -2.598115951437      5.100221553806
 F         0.439541998771     -0.744531834439      4.514013666188
 F         0.409841844700      0.474477310291      2.192350753960
 F         2.257006531837      2.143165648032      2.346697779675
 F         1.545190856412      4.651458105074      2.324676119510
 F         0.643381919056      5.842957838531      0.048540055590
 F         0.481834464966      4.400107527464     -2.214649472140
 F         6.916419613779      1.755756412451     -1.261908247964
 F         7.132095280043     -0.094864946120     -3.193047544405
 F         5.042783122455     -1.769326075090     -3.675757691161
 F         2.858171612011     -1.648744443430     -2.259600201563
 H         1.096660059693     -1.712622413409     -0.458315151984
 H         0.825910507066     -0.571201189483     -1.738880621840
 H         0.042975970235     -0.335381789935     -0.165645450232
 C         4.743696570004      2.209201694703      0.227478154253
 C         4.754617761828      3.498237968980     -0.307317460642
 C         4.817077958855      2.116868706256      1.607423619855
 C         4.769996036584      4.629070754767      0.483137416650
 C         4.849965409117      3.238481562384      2.423168057373
 C         4.810616193232      4.497954618550      1.862542424482
 C         1.133854911639      1.805845051386     -2.456310981411
 C        -0.129475147966      1.380500181223     -2.840012214220
 C         2.152603777160      1.608192452518     -3.375398267329
 C        -0.373311239669      0.738060799799     -4.036191810499
 C         1.945135426301      0.938538345940     -4.573394852290
 C         0.677180612555      0.500530962975     -4.907066047325
 C         4.254037936248     -2.224822704625      0.739236915533
 C         3.775106870881     -3.216160754815     -0.105581913672
 C         5.613251254367     -1.948399382073      0.660528180391
 C         4.570238806999     -3.847240461799     -1.045024555558
 C         6.431966217446     -2.561865455000     -0.271565814828
 C         5.907798444175     -3.509512032348     -1.134694890970
 Zr       -2.370628749719     -2.933234326842     -0.058491596980
 C        -1.485896972592     -4.677637297209     -1.614653997042
 C        -2.759716458878     -4.390261114512     -2.161688948400
 C        -0.661461962025     -3.534519962689     -1.760338343881
 H        -1.182287207142     -5.633027821822     -1.214354819814
 C        -2.733031733781     -3.051443246585     -2.630019314925
 C        -1.438162300621     -2.533396547277     -2.382283317714
 H         0.375996653211     -3.453225453551     -1.477768391702
 H        -1.099932894506     -1.540169636821     -2.640335754154
 C        -1.215037505859     -4.457425503027      1.564352688582
 C        -2.469556130007     -4.219186829549      2.179924705391
 C        -0.483694303763     -3.245287712599      1.541843425987
 H        -0.859399011071     -5.420096864956      1.230077182726
 C        -2.529019295832     -2.841568286625      2.516225663920
 C        -1.300459391793     -2.253478041062      2.122080959151
 H         0.521044628559     -3.102746809328      1.173117368260
 H        -1.030311358191     -1.216376545306      2.242016659520
 C        -4.555269424816     -3.498792178329      0.086206968971
 H        -4.715066669097     -4.574597314403      0.189654442189
 H        -5.005459718372     -3.007996887882      0.956412234332
 H        -5.098382231349     -3.178043424398     -0.807507848657
 Zr       -4.059383240052      1.730177716966     -0.036916681833
 C        -4.233467779007      2.501771803747     -2.406627410763
 C        -4.571957327814      1.132890608163     -2.445700755029
 C        -5.265133616259      3.174855099196     -1.709465593531
 H        -3.355174096614      2.952569463325     -2.841478932438
 C        -5.810824270714      0.952911659455     -1.779064934138
 H        -3.979959935489      0.356279590904     -2.904687706061
 C        -6.246642877034      2.227022283786     -1.331332890732
 H        -5.325607718647      4.238053502731     -1.533513033790
 C        -2.233168564634      3.413506523939      0.098314518049
 C        -1.789339465122      2.342276220722      0.905961712700
 C        -3.342632576832      4.007491309820      0.746882005146
 H        -1.805235115982      3.726690010051     -0.841030731791
 C        -2.619884709582      2.274055664915      2.053303327716
 H        -0.952638125504      1.691225015945      0.693131223455
 C        -3.579203644834      3.315572855801      1.958287953696
 H        -3.892350062350      4.871593480062      0.405524608411
 C        -5.617704439458      1.057041241954      1.462355343404
 H        -6.310419974295      1.861208192648      1.726982671679
 H        -6.210819660273      0.228745306274      1.059860436763
 H        -5.145041357782      0.721681982723      2.390396608364
 C        -3.070948321527     -0.469526018141     -0.134763204123
 H        -3.006438181634     -0.602076242502      0.943468434714
 H        -3.871006893095     -0.987538270242     -0.665163007851
 H        -2.139228804751     -0.301720269048     -0.676745567517
 C        -3.843430783659     -2.373386837662     -3.371652542500
 H        -4.288232746130     -3.059488769162     -4.094287006546
 H        -4.647460199542     -2.033427774692     -2.714162788047
 H        -3.462979364341     -1.514198684335     -3.922308517005
 C        -3.876639835803     -5.362999615116     -2.360845898366
 H        -4.852134175377     -4.886554145241     -2.267347079321
 H        -3.811147949445     -5.796564736543     -3.361717053117
 H        -3.822330680503     -6.178367286013     -1.639311015402
 C        -3.644903127440     -2.155192393040      3.244302310635
 H        -4.468922402827     -2.841563392378      3.434205859010
 H        -3.291339010434     -1.779676079502      4.206416431440
 H        -4.047207123882     -1.303314830075      2.690006115798
 C        -3.479607458587     -5.266201631073      2.526923601050
 H        -3.310025615559     -5.619568488532      3.546352209884
 H        -4.498938392297     -4.886660882856      2.469354369722
 H        -3.397037149990     -6.123536819749      1.858015118320
 C        -6.573431866550     -0.329885823049     -1.636642782437
 H        -6.041191564037     -1.071339634684     -1.034641314113
 H        -7.534893771006     -0.157246258903     -1.154679029401
 H        -6.767226917227     -0.772081192680     -2.615459915014
 C        -7.555812006244      2.542383395677     -0.678304054418
 H        -8.335353648379      2.652396437736     -1.435536506880
 H        -7.866638264613      1.758852301125      0.011757623816
 H        -7.495848737999      3.478519480694     -0.122131866216
 C        -2.454461011463      1.358166088755      3.224572825494
 H        -2.071592592328      0.385319074273      2.922916820272
 H        -1.735863102625      1.775083822028      3.933831025532
 H        -3.396449532462      1.208300227840      3.753193950468
 C        -4.578625227480      3.695185147092      3.004008074703
 H        -5.008522174231      2.820988785568      3.492699849693
 H        -4.099957616629      4.304691257106      3.773788351583
 H        -5.392522255064      4.278743965393      2.572488360473
 F        -1.164481099243      1.539476780430     -2.005341318520
 F        -1.604716922884      0.327878028705     -4.343476961933
 F         0.463005010155     -0.126741734074     -6.052207260203
 F         2.955866829487      0.735969376928     -5.407094752685
 F         3.372892228156      2.066910080375     -3.140799840801
 F         6.175524591773     -1.075661253814      1.486475793960
 F         7.717889211308     -2.239408894807     -0.350782999069
 F         6.683792375084     -4.086950393689     -2.039218867514
 F         4.055362544847     -4.757795926375     -1.862324782801
 F         2.491437234065     -3.586716021804     -0.042484277173
 F         4.747073259999      3.673647993250     -1.625779207505
 F         4.744619945358      5.839479600741     -0.065508978886
 F         4.811768877927      5.576007600267      2.632867367408
 F         4.872075752686      3.100225597275      3.742836630630
 F         4.810007329205      0.936907418170      2.211420235669
146
anti-[(Cp”2ZrMe)2µ-Me][MePBB] isomer 1
 C        -0.603421464429     -1.010263688776      0.581782005695
 B        -1.658210411795      0.026698270282     -0.142052193589
 C        -1.580890902415     -0.498992094956     -1.718662010801
 C        -2.476260279033     -1.385125662189     -2.357511827456
 C        -0.445759010386     -0.212227156925     -2.458329577830
 C        -2.275401346531     -1.786041253526     -3.671983290751
 C        -0.233432412585     -0.597812703868     -3.768967296926
 C        -1.173338594419     -1.383015889013     -4.402589741748
 C        -3.217297496595     -0.027129025168      0.433277718379
 C        -4.204436238152      0.950050544791      0.155452843787
 C        -3.640421707797     -1.053851330199      1.269279148286
 C        -5.495056943852      0.826007215570      0.657239904429
 C        -4.920852888412     -1.171318200228      1.787265743319
 C        -5.872379982217     -0.226380222854      1.469161462102
 C        -1.140328895140      1.595978006872      0.132568546664
 C        -0.921093750032      2.050131051646      1.455164571022
 C        -0.914091295706      2.561173987369     -0.841900460580
 C        -0.528586938786      3.354416253931      1.721583147846
 C        -0.512230576803      3.863325994282     -0.584350802698
 C        -0.323097382197      4.278088455903      0.715785576965
 F        -3.139377739445     -2.619024311492     -4.260593780374
 F        -0.993432111264     -1.778942107276     -5.658622398241
 F         0.879517353402     -0.233619476000     -4.410041436476
 F         0.580173863153      0.471500448082     -1.894410573034
 F        -1.095718932122      2.300431095787     -2.149842643509
 F        -0.307827271271      4.714827828787     -1.586174995808
 F         0.087262067901      5.511515497025      0.987157522538
 F        -0.285943393023      3.741769865819      2.979900792507
 F        -6.417789555440      1.750645476310      0.382672132682
 F        -7.110548620278     -0.327294237656      1.933632757017
 F        -5.243672005245     -2.207034420910      2.556033860513
 F        -2.814003339751     -2.057982840946      1.627543520320
 H        -0.773560147334     -2.022604054592      0.219836001610
 H        -0.653141230905     -1.076536279366      1.664937088599
 H         0.419855964910     -0.729550084031      0.297125490352
 C        -3.971065372293      2.235226347596     -0.572970349829
 C        -4.016459473310      3.433761505809      0.140538802837
 C        -3.779035022276      2.341376010520     -1.940578732880
 C        -3.821914566588      4.661711017349     -0.458831968744
 C        -3.593656943800      3.564445445536     -2.568944534683
 C        -3.600937009995      4.727129447196     -1.826116317677
 C        -1.010463228539      1.179672037305      2.667268224161
 C         0.137485255145      0.599890240712      3.186990251340
 C        -2.187379075328      0.941170223004      3.359015966841
 C         0.130643186037     -0.216790726133      4.299015446751
 C        -2.232980972479      0.104169918816      4.466108484522
 C        -1.070612327937     -0.476515489729      4.939068941236
 C        -3.585139602907     -2.100134748901     -1.657151943340
 C        -3.283574258772     -3.237929414347     -0.922061149737
 C        -4.928457088530     -1.761259464058     -1.759243064448
 C        -4.246735101481     -3.966646371378     -0.247590639485
 C        -5.912542999422     -2.470832627040     -1.092923977385
 C        -5.570278771317     -3.573143972238     -0.326200980515
 Zr        3.242974039476     -2.969284971810     -0.079228542406
 C         2.353547778020     -4.721724588237      1.470346967008
 C         3.526155263580     -4.282242881390      2.135247278639
 C         1.412261069338     -3.661925157919      1.465034535176
 H         2.186592549498     -5.722583673975      1.099709509602
 C         3.333513835693     -2.923284694965      2.486773736442
 C         2.022715969399     -2.555510369578      2.083812340075
 H         0.411521642934     -3.691627831743      1.062940348196
 H         1.575402998328     -1.583886994954      2.225917609810
 C         1.990919609147     -4.324998393056     -1.765721523381
 C         3.277296934661     -4.202282458542     -2.346507727166
 C         1.382825124213     -3.045235949235     -1.733970696910
 H         1.532285492030     -5.250601242630     -1.451163389730
 C         3.477619411382     -2.830911144855     -2.652577860973
 C         2.307451132636     -2.129362617870     -2.276960517769
 H         0.386178787289     -2.812407083600     -1.390029750324
 H         2.151479042841     -1.067533236389     -2.393543245819
 C         5.348162463911     -3.795784109249     -0.155313377996
 H         5.346986937585     -4.889575462572     -0.160785957654
 H         5.884196091318     -3.462325757120     -1.046492517470
 H         5.920323090745     -3.480897949918      0.721908548876
 Zr        4.770315013072      1.726009916968      0.561912970201
 C         7.135371626621      2.485758825800      1.048187945795
 C         7.203510929428      1.076084377599      1.096949343452
 C         6.864865201155      2.855103523561     -0.287535080135
 H         7.263970185688      3.157594379575      1.882641507248
 C         6.975712863490      0.571858909451     -0.200670236650
 H         7.401334133248      0.479838236444      1.974663018037
 C         6.743217812213      1.676314531038     -1.063784942284
 H         6.778708692622      3.862858013951     -0.661324500312
 C         2.666238950780      2.988874473373      1.117626413455
 C         2.349768063338      2.157859060515      0.023723936169
 C         3.584314727512      3.962236632532      0.667025244842
 H         2.289869259962      2.894932955815      2.122053058555
 C         3.058980797717      2.627655087041     -1.117929033896
 H         1.646147861053      1.339045345571      0.031313885974
 C         3.802610104044      3.765605304291     -0.719582352792
 H         4.008270279931      4.760177371633      1.259584661657
 C         4.025601694740     -0.531887091973      0.155689463569
 H         3.000334650209     -0.486684253989      0.536063481250
 H         4.142953869262     -0.588226186070     -0.927369041761
 H         4.756333635630     -1.081503267179      0.753240582184
 C         4.291065152766     -2.059624152239      3.246395195282
 H         4.295414212848     -2.332714558754      4.303901586326
 H         5.315548124147     -2.163112728665      2.876776550709
 H         4.003485187271     -1.010690009955      3.176704687841
 C         4.675191335541     -5.142190952511      2.547480403598
 H         5.610345734887     -4.584644363434      2.589251589370
 H         4.485380413085     -5.543155459905      3.545858298920
 H         4.808659173987     -5.984176654179      1.868741151186
 C         4.647006120559     -2.249512746628     -3.382008160610
 H         5.593348705872     -2.693521378799     -3.069698192027
 H         4.542341585806     -2.421855830289     -4.455666280902
 H         4.702876862670     -1.169342705247     -3.233165696964
 C         4.195599916733     -5.326042627828     -2.704203551059
 H         4.027252213421     -5.624967577479     -3.741371739124
 H         5.242964582465     -5.040980735717     -2.605734788283
 H         4.017484780592     -6.196602684437     -2.072380799790
 C         7.106995255822     -0.850067820841     -0.638988926675
 H         7.059590886790     -1.532993097478      0.208597853463
 H         6.327155796147     -1.136079596347     -1.346838360660
 H         8.068875633379     -1.002937956372     -1.135090850233
 C         6.549481672625      1.570682840443     -2.546878022401
 H         7.435474378818      1.135891889942     -3.015672820549
 H         5.699344924922      0.934936407707     -2.807061497588
 H         6.384824444348      2.548379563608     -2.996748196059
 C         2.941954182356      2.114522120908     -2.521881649587
 H         1.977958686193      2.396119753990     -2.950482286942
 H         3.728838409585      2.522806150654     -3.156180267500
 H         2.995992440499      1.024955475632     -2.565882067676
 C         4.515162449839      4.717236138220     -1.629442641078
 H         5.134522469179      4.211367397847     -2.369654221411
 H         3.779897645499      5.315521041748     -2.172347527557
 H         5.143951702715      5.403656425302     -1.062525630672
 C         4.665216339745      1.615203965436      2.826171437724
 H         4.836097474114      2.610471180591      3.251476838949
 H         3.676521727309      1.294916288141      3.164072688487
 H         5.414455235494      0.947274618148      3.256033942644
 F        -4.246632320366      3.420620003654      1.449581481312
 F        -3.837868052201      5.777451612129      0.262122203597
 F        -3.398277492560      5.898151587681     -2.411161742430
 F        -3.365899580308      3.613219654474     -3.875037434383
 F        -3.718290154615      1.260186395545     -2.705808943192
 F        -5.310944225255     -0.733295965059     -2.504448244691
 F        -7.183002958469     -2.096208356655     -1.175161696451
 F        -6.506394410878     -4.248609834380      0.321078123343
 F        -3.907429082887     -5.027918566461      0.473327379190
 F        -2.018506915046     -3.665620373753     -0.838772763947
 F        -3.318463539068      1.519546779548      2.986193080883
 F        -3.383583885864     -0.123803733732      5.082313417508
 F        -1.099522860594     -1.264187615401      6.002176507988
 F         1.259680366036     -0.766507799650      4.742110353905
 F         1.310069626092      0.771932682002      2.557794873657
146
anti-[(Cp”2ZrMe)2µ-Me][MePBB] isomer 1 in toluene
 C        -0.635725807918     -1.025489200715      0.549318934097
 B        -1.650715382195      0.021199118846     -0.215550477771
 C        -1.531446579457     -0.513885435112     -1.786416118639
 C        -2.420364359938     -1.386108184229     -2.452578045630
 C        -0.365552925240     -0.249114866012     -2.487043405220
 C        -2.180103289236     -1.797066168898     -3.757064985761
 C        -0.115448589409     -0.644575287461     -3.788155670663
 C        -1.046620988495     -1.417408351601     -4.449329437463
 C        -3.231058339297     -0.005509174672      0.308200757524
 C        -4.194179683121      0.986341454548     -0.001399058296
 C        -3.696977842583     -1.024271121296      1.131676658694
 C        -5.501650148894      0.882757680119      0.459261703979
 C        -4.994798162991     -1.120300944330      1.608705942251
 C        -5.920767424495     -0.161647368098      1.259717801472
 C        -1.121717424103      1.586270269998      0.063796015193
 C        -0.938465867151      2.049513446929      1.388785247752
 C        -0.854973069385      2.540211718853     -0.911393336245
 C        -0.543519175209      3.352791732592      1.655507488953
 C        -0.450924010599      3.841126917766     -0.652847350175
 C        -0.300062029050      4.265727444981      0.648683844739
 F        -3.039202235147     -2.617531410171     -4.373793176467
 F        -0.831153786265     -1.822245191222     -5.698363043202
 F         1.020085035888     -0.298245557715     -4.396358246843
 F         0.646500377146      0.425387449791     -1.893252278424
 F        -1.001684282744      2.270851660321     -2.222359494904
 F        -0.215366789858      4.684902364372     -1.655266649431
 F         0.104449323440      5.501551926751      0.922273747995
 F        -0.341152092629      3.752107048504      2.917597739782
 F        -6.403125598620      1.821271492172      0.154211187810
 F        -7.176600851390     -0.243741621084      1.683596201867
 F        -5.359706828303     -2.150495730013      2.367916745575
 F        -2.900486974695     -2.041065636329      1.516717754486
 H        -0.800485528998     -2.037505479177      0.182731820126
 H        -0.724982742002     -1.088876084480      1.630408433245
 H         0.400080264779     -0.756148080306      0.303357444576
 C        -3.919207686092      2.267453574129     -0.722542544255
 C        -3.969623061378      3.467170485181     -0.011639309730
 C        -3.682810088783      2.369745474177     -2.083455046268
 C        -3.735801861285      4.691109030077     -0.604301224824
 C        -3.457838816351      3.589410195656     -2.704915578532
 C        -3.469685300688      4.752146894737     -1.963150532493
 C        -1.069633690718      1.188081889639      2.603312472866
 C         0.060147118637      0.605829999567      3.159830505668
 C        -2.268292245663      0.956352323617      3.258254941807
 C         0.014423702043     -0.208232133635      4.273208025232
 C        -2.352407231276      0.120354181515      4.362817926261
 C        -1.208090501399     -0.463814800885      4.872917361582
 C        -3.566939923522     -2.077097653526     -1.789629916294
 C        -3.313098102662     -3.216258107636     -1.038128715831
 C        -4.898947076648     -1.713364950510     -1.940399115515
 C        -4.314448042530     -3.919700502838     -0.392579690345
 C        -5.919177222247     -2.397122990639     -1.303180229626
 C        -5.625647392589     -3.499749518279     -0.518100697564
 Zr        3.293454112995     -2.995974894609      0.013380310449
 C         2.338961813211     -4.729417561196      1.545334579886
 C         3.491126770677     -4.291726241580      2.246796553894
 C         1.406013164756     -3.663318339930      1.499613327920
 H         2.178945299051     -5.731695301156      1.175027467603
 C         3.296119413784     -2.928690148107      2.580714681682
 C         2.002280837328     -2.555022244499      2.129530608050
 H         0.420431513811     -3.690661161069      1.061954277115
 H         1.557486156386     -1.578865262320      2.248529288780
 C         2.086811917004     -4.350610932159     -1.705397559628
 C         3.388728011026     -4.230385218887     -2.251683142644
 C         1.480797958348     -3.069048406574     -1.691935379167
 H         1.620157176256     -5.275832822989     -1.401138380219
 C         3.601016870127     -2.859622029019     -2.552581108663
 C         2.421882227126     -2.155317063530     -2.210431080951
 H         0.477002485733     -2.832929170630     -1.371778357538
 H         2.272206955500     -1.093124625746     -2.331004938433
 C         5.389077786092     -3.841993033865      0.006713935246
 H         5.372693224333     -4.935779854974      0.001216703527
 H         5.955271171240     -3.514728896951     -0.868047192986
 H         5.935275942948     -3.532287099048      0.901987532727
 Zr        4.802607522546      1.695982364098      0.684393476791
 C         7.141985617328      2.461003265161      1.251752930123
 C         7.207281389742      1.051577449530      1.321577527525
 C         6.923862178605      2.812974164854     -0.098756158299
 H         7.238852033381      3.144554879317      2.081247050213
 C         7.029796807807      0.530573999909      0.022105774239
 H         7.372887571105      0.466261016840      2.213474549005
 C         6.831594885307      1.623994508104     -0.863785588368
 H         6.854420284265      3.816095745822     -0.488475736045
 C         2.684405919775      2.974516151717      1.153265660888
 C         2.397659771701      2.128609180549      0.062309211767
 C         3.620846082024      3.937464797597      0.716618579822
 H         2.281026344323      2.894580380601      2.148542620592
 C         3.144223654340      2.578216998443     -1.063528029303
 H         1.694284112170      1.309422220729      0.061303499138
 C         3.880756978895      3.718828505259     -0.659625618684
 H         4.034751257440      4.739628453125      1.310890604124
 C         4.074381108817     -0.561939364722      0.256772076633
 H         3.030566118259     -0.515579573615      0.582494687519
 H         4.248511357257     -0.629557668335     -0.817893052174
 H         4.773478960670     -1.104917650458      0.896671998195
 C         4.234481846892     -2.066610907418      3.365656180540
 H         4.205444507244     -2.335280124350      4.423906252796
 H         5.269521713109     -2.177701554626      3.029528108185
 H         3.955234768953     -1.016540839386      3.281198061215
 C         4.620742765311     -5.155031466142      2.702992943034
 H         5.555441422676     -4.600347553641      2.779124754927
 H         4.391844607901     -5.552454325753      3.694512476838
 H         4.775107267591     -5.999283051933      2.031682682430
 C         4.795290140563     -2.281830222039     -3.243715378718
 H         5.729660684900     -2.725930247002     -2.897466638838
 H         4.728939485221     -2.458824079779     -4.319578623233
 H         4.847901215855     -1.201145362189     -3.097601356735
 C         4.314448301673     -5.356131561825     -2.582169671256
 H         4.171795788398     -5.656648212900     -3.622646692512
 H         5.359186264155     -5.071189990919     -2.459176150263
 H         4.118845516793     -6.224697178714     -1.952991402479
 C         7.179113678262     -0.896786190771     -0.392531491631
 H         7.089647850619     -1.569503227216      0.459944955207
 H         6.435398341711     -1.189012909052     -1.135912673251
 H         8.163897049837     -1.056149384156     -0.838860960229
 C         6.690101202314      1.498915061152     -2.351391248005
 H         7.579601042970      1.030756730240     -2.779197627025
 H         5.832742185888      0.882308856004     -2.633562875690
 H         6.570747645618      2.473169543871     -2.822473364682
 C         3.071032599203      2.042781989924     -2.462150584037
 H         2.126457358800      2.327376494386     -2.930477475946
 H         3.884131485765      2.431380960710     -3.075307445866
 H         3.115697690026      0.952215820931     -2.484877512470
 C         4.631052184515      4.649412127691     -1.560955925667
 H         5.273654519002      4.126228514424     -2.268436653161
 H         3.919942986697      5.240939306449     -2.142104507478
 H         5.242633897682      5.343157815570     -0.984637960508
 C         4.606156910301      1.599885745238      2.944948811024
 H         4.761438994076      2.602118910719      3.360294055634
 H         3.605013071393      1.282907526112      3.247709259743
 H         5.339702890759      0.937947739790      3.409286193957
 F        -4.245147128154      3.459770534508      1.289409857052
 F        -3.755861360548      5.807786938855      0.116495230608
 F        -3.227018933481      5.919722582337     -2.541452716475
 F        -3.187036921000      3.634432874785     -4.003695465362
 F        -3.615910080118      1.287522509970     -2.846626639643
 F        -5.236562262924     -0.682989830228     -2.705854867763
 F        -7.179075086728     -1.995045123995     -1.428728036719
 F        -6.597340396388     -4.148712176835      0.105814348279
 F        -4.023170255062     -4.981022751292      0.349788172248
 F        -2.062276420325     -3.666514801608     -0.907545724163
 F        -3.386133991615      1.540413636733      2.849717153154
 F        -3.524694809086     -0.104393890388      4.941351310434
 F        -1.275301719780     -1.251381667487      5.935081731926
 F         1.125097785069     -0.759567096911      4.755380308125
 F         1.250527165296      0.775358768503      2.568790304978
146
anti-[(Cp”2ZrMe)2µ-Me][MePBB] isomer 2
 Zr        0.048424639225     12.309625848816      3.370235813532
 Zr       -1.042764383649      9.951726239579      7.531111300319
 C        -0.387964430463     11.172365386817      5.611720164333
 C         2.278249856252     12.036499481850      3.650641301688
 C         0.919258390349     14.729793757884      3.542008262668
 C         0.170288873123     14.500777712253      4.722858281843
 C        -1.183860453398     14.290823339576      4.343696239140
 C        -1.271922883112     14.377134969119      2.940229392934
 C         0.029648369977     14.619694643363      2.442903079150
 C         2.344515353289     15.171891601450      3.475178739441
 C         0.701406382516     14.609405604069      6.118005108061
 C         0.640905493229     10.747589187775      1.424183907085
 C         0.009070186114      9.929446784722      2.395645376448
 C        -1.336383213789     10.365940860216      2.517773128561
 C        -1.538176465784     11.453257276453      1.644488087869
 C        -0.309782536289     11.703364945287      0.983932456100
 C         2.010548651254     10.548702305073      0.859881448200
 C         0.612588069780      8.737285923674      3.068515471682
 C        -1.540556781495      8.057825816579      6.389702276217
 C         1.425337597265     10.402861303825      8.174694478177
 C         1.402449232299      9.098178921750      7.615011301562
 C         0.627481214966      8.277017472326      8.467097944335
 C         0.154395387034      9.064368170232      9.538429365170
 C         0.646114979840     10.380948585080      9.353671760474
 C         2.225586790012     11.560121931540      7.666333850560
 C         2.160566587221      8.653696040548      6.403814681373
 C        -3.448427090335     10.732664966145      6.986987827800
 C        -3.577791427320      9.731716166114      7.982506440201
 C        -2.937992981808     10.206585768040      9.154337472710
 C        -2.444648293617     11.510934192729      8.899681555671
 C        -2.760934092705     11.829193955484      7.563605108777
 C        -4.023399112517     10.684918650512      5.608554931407
 C        -4.364347249652      8.466930372181      7.855117503171
 H         0.335184883184     10.498693796006      5.144346869017
 H         0.020646805860     12.098773239349      6.014752048000
 H        -1.355350560651     11.260758903908      5.103711310459
 H         2.540845136837     10.978075651190      3.746036157686
 H         2.856328006916     12.439489309283      2.813780836906
 H         2.618434848571     12.553737907075      4.552868359082
 H        -2.009991314563     14.124813381811      5.023329441685
 H        -2.157645089714     14.284344073935      2.334836681974
 H         0.286571394026     14.765456808733      1.403895256938
 H         2.956484443874     14.708528270071      4.248912478041
 H         2.783308312917     14.939262798807      2.505339448058
 H         2.396424067257     16.254317566012      3.613785702786
 H         0.003253285648     14.186948935360      6.843637828197
 H         1.661926832898     14.100458004809      6.224410664847
 H         0.855481487887     15.657464397519      6.384460258304
 H        -2.083054093391      9.919094536205      3.160759895508
 H        -2.462878140568     11.981810344638      1.474413429005
 H        -0.147552107201     12.458585856465      0.229470747931
 H         2.721816402967     10.218781014885      1.617061271315
 H         1.977620451195      9.786085448319      0.078458351245
 H         2.386447422792     11.468407376265      0.411756875562
 H         0.589436962975      7.873250783748      2.400365720310
 H         1.655445847251      8.909145685397      3.341582700751
 H         0.056068399732      8.473314720408      3.969269256466
 H        -0.650243932284      7.610121813488      5.940986098461
 H        -1.986649328540      7.295596368012      7.036259893507
 H        -2.259173670580      8.262635549893      5.588834928574
 H         0.492208253446     11.218442566048     10.017351224570
 H        -0.447574008494      8.719960280646     10.364496858708
 H         0.426327084825      7.228437269060      8.309935639117
 H         3.264297333742     11.472692039303      7.993218678904
 H         2.230799471136     11.602452151864      6.575567890654
 H         1.834289384330     12.503828903655      8.047473356782
 H         1.666053855672      7.817268428271      5.908967710707
 H         2.273337952824      9.463754992943      5.680463226071
 H         3.165383793545      8.328072094882      6.682690709876
 H        -2.894263719238      9.682753191307     10.097455088169
 H        -1.942606981537     12.151791312211      9.607238845568
 H        -2.536115926030     12.756201708651      7.055564337769
 H        -3.507896578863     11.373846743796      4.939393387007
 H        -3.977206946810      9.682504789529      5.180282860722
 H        -5.070924369041     10.992620924217      5.615404313551
 H        -5.422876194082      8.671061486930      8.030770064028
 H        -4.271695803170      8.031623186083      6.860283815716
 H        -4.039734512258      7.724577188031      8.584508148641
 F        -3.627123213426     13.223265540925     -2.287308931916
 F        -5.023823168752     11.614803771812     -3.806389676757
 F        -7.736873311523     11.737592233138     -3.866452968468
 F        -9.010088608188     13.536810005758     -2.307189970494
 F        -8.339351639392     16.650148706025     -2.458440023282
 F        -9.704261146566     18.340945998773     -0.871664230520
 F        -9.838835239931     17.884611902719      1.796027138551
 F        -8.668616947112     15.680492999427      2.856862500049
 F        -7.379457816948     13.946237520729      1.269753960773
 F        -4.645679639403     12.698642245957      0.434972437302
 F        -4.762937516193     11.942580453612      2.929887967827
 F        -4.558260137623     13.745403931325      4.963859796603
 F        -4.199952520513     16.351205570182      4.374376662387
 F        -1.813803538809     16.910705454848      1.158276243604
 F        -1.382559796737     19.493683227293      0.577552115464
 F        -3.319065879726     21.333100298148      1.040617622403
 F        -5.694306143722     20.568081833557      2.094739365426
 F        -6.163144363995     17.965239138406      2.604905800177
 F        -2.071155582929     14.090012916097      0.049126211259
 F         0.301535865025     14.516742108124     -0.949202358487
 F         0.683710849633     16.291505768795     -2.975133536054
 F        -1.447728826967     17.609934332175     -3.989516983650
 F        -4.674615324239     15.364079434114     -4.303545107070
 F        -6.781338167728     16.639147481022     -5.374092955632
 F        -7.182608973005     19.268334351212     -4.858466123791
 F        -5.459395637550     20.618533781529     -3.261638097568
 F        -3.390643190959     19.326586244461     -2.120630746383
 C        -5.417445288235     16.953809931864     -0.643934980773
 C        -5.542288080799     14.383322463556     -1.479227996368
 C        -4.957860315931     13.398139460220     -2.265533913877
 C        -5.663796320816     12.517373817446     -3.067758604665
 C        -7.041612092428     12.573848761837     -3.101632011727
 C        -7.672225128668     13.506158821004     -2.303637084145
 C        -6.953983858791     14.380134912815     -1.499821183113
 C        -7.779218110063     15.270822138240     -0.639365370298
 C        -8.430083012242     16.379859727432     -1.157381544249
 C        -9.122143383822     17.266474453609     -0.353734158979
 C        -9.187409678816     17.038283940047      1.011681548231
 C        -8.586165991953     15.915306461960      1.551848116698
 C        -7.911094879947     15.038580870455      0.719774228467
 C        -4.468714288909     15.014917443716      0.966087224076
 C        -4.585372582884     13.681305892405      1.342913601706
 C        -4.634396040226     13.244602402820      2.656735290999
 C        -4.540357217398     14.154168013059      3.689207140834
 C        -4.366416501604     15.484422063794      3.369255635207
 C        -4.310513673239     15.910408626023      2.048485909026
 C        -4.021260361547     17.356428352669      1.855985874761
 C        -2.799984501855     17.785142120222      1.362511094923
 C        -2.555078331365     19.115542092806      1.070007686883
 C        -3.541433331441     20.056487527939      1.310442507871
 C        -4.753906309740     19.663680779246      1.855698211395
 C        -4.973406649251     18.326568683532      2.127686192075
 C        -3.138253605739     15.694399249421     -1.361471047634
 C        -2.006082222303     15.020688399371     -0.929375663896
 C        -0.738008587069     15.204863772706     -1.446009771251
 C        -0.532466517772     16.099316339917     -2.473859134051
 C        -1.633733678231     16.766544017957     -2.970153198192
 C        -2.904796857149     16.565779268648     -2.447597501390
 C        -3.996478310496     17.298622090382     -3.144463294245
 C        -4.865153253603     16.646148948217     -4.004463095768
 C        -5.948600925059     17.292860756045     -4.575593057138
 C        -6.152208879153     18.637131394921     -4.316485462680
 C        -5.266227604523     19.327536905843     -3.504274592777
 C        -4.200381901653     18.653789477254     -2.939748691307
 B        -4.632756762943     15.502997725899     -0.634473058289
 H        -4.729211851873     17.798052844375     -0.572576285782
 H        -5.994237432113     17.099394925603     -1.558414205055
 H        -6.120729564174     17.051526894474      0.185435808915
146
anti-[(Cp”2ZrMe)2µ-Me][MePBB] isomer 2 in toluene
 Zr        0.055384835511     12.296789543419      3.403624538440
 Zr       -1.015446357948      9.924078672291      7.543705552927
 C        -0.354040066257     11.154249664646      5.627484215532
 C         2.288493451676     12.053418878265      3.658711727048
 C         0.895207723988     14.729585130098      3.592827099771
 C         0.141830171062     14.485801558260      4.767867646206
 C        -1.207340172021     14.261250551039      4.379200881574
 C        -1.288123658196     14.354501118104      2.975159760237
 C         0.013639492375     14.614699369868      2.487485318977
 C         2.315840448583     15.187593725155      3.538228027235
 C         0.665387655879     14.588053325123      6.166475919208
 C         0.649402580114     10.747206355668      1.445522235728
 C         0.034565669155      9.917009423045      2.417755007582
 C        -1.314070956604     10.337723593172      2.554405794965
 C        -1.535459426286     11.428425275314      1.689307778386
 C        -0.315497561386     11.694728431460      1.018610062740
 C         2.016753612047     10.566535016147      0.870070677122
 C         0.657560080200      8.729749287041      3.081183861729
 C        -1.514263608083      8.042307025792      6.382392227823
 C         1.451728680927     10.364714326648      8.184467820437
 C         1.422492992417      9.058486036231      7.627944763583
 C         0.641666980773      8.243406187464      8.481162662409
 C         0.171761811522      9.036262879804      9.550653880693
 C         0.671204944542     10.350004514915      9.363173525999
 C         2.258436735350     11.516857331700      7.674201944873
 C         2.181283876699      8.607640739614      6.419534598257
 C        -3.404533443876     10.748093413254      6.986721133218
 C        -3.560430809407      9.719898278639      7.949773267816
 C        -2.932217425709     10.152010717139      9.144666029281
 C        -2.421500004064     11.458233900936      8.936910947541
 C        -2.713432251920     11.819500426852      7.606174449145
 C        -3.962933237902     10.744613883308      5.600027208051
 C        -4.360557627718      8.469728920292      7.773711084678
 H         0.371495953709     10.478364733600      5.168575353908
 H         0.045182467036     12.076478238806      6.047650989365
 H        -1.327915064178     11.228867119289      5.131440152222
 H         2.561951416069     10.997359791962      3.749583777676
 H         2.853971185057     12.466110099992      2.818036759697
 H         2.626310523022     12.571831017568      4.561044606034
 H        -2.034071965285     14.079038661690      5.053995793271
 H        -2.169189316560     14.253105291674      2.363983646936
 H         0.276937884017     14.766099569269      1.450913502409
 H         2.922998399032     14.738115818270      4.323683643669
 H         2.769621440483     14.952258402422      2.575962289021
 H         2.353748558387     16.271420167112      3.669955570845
 H        -0.036500753395     14.164023221430      6.887279071545
 H         1.625186263776     14.078284508444      6.275566530881
 H         0.819961670589     15.634601473272      6.437878646247
 H        -2.048805627049      9.877879579618      3.201871029149
 H        -2.466597940157     11.951092633198      1.534726099815
 H        -0.165197119377     12.455721515973      0.267878035624
 H         2.735693009304     10.236990560676      1.620033358130
 H         1.985562488876      9.809059444126      0.083680512222
 H         2.381334247145     11.493157612211      0.426770794699
 H         0.634498261756      7.867150152797      2.411411912001
 H         1.701900206708      8.910706296956      3.341915151386
 H         0.114187006192      8.458665039265      3.987657492611
 H        -0.622985638496      7.589203554606      5.941392552640
 H        -1.972284720760      7.284411751564      7.025915185526
 H        -2.225597779685      8.255457998518      5.576882083214
 H         0.520311222618     11.190446974548     10.023978866347
 H        -0.435108792045      8.697797005585     10.375860628137
 H         0.434860654273      7.195363110540      8.326534256300
 H         3.297557068763     11.421554587992      7.997182753157
 H         2.261327186797     11.559770629116      6.583265592664
 H         1.875536477140     12.462640267485      8.058691764971
 H         1.691778167527      7.763883988780      5.932363796958
 H         2.290371753958      9.412387650564      5.689581964573
 H         3.188157535435      8.290420584435      6.700423244745
 H        -2.906029839055      9.598325358151     10.071383865744
 H        -1.919517921413     12.070726035130      9.669326193891
 H        -2.466257102475     12.758666545232      7.131535519640
 H        -3.454047754097     11.471136020041      4.965139091255
 H        -3.890193150991      9.761310459561      5.131734280044
 H        -5.017715765665     11.026651921324      5.607297109664
 H        -5.418889327370      8.683087345021      7.939619438187
 H        -4.258884950500      8.062173191732      6.767915722671
 H        -4.056168661716      7.703320960580      8.486499739841
 F        -3.680966860495     13.204624483846     -2.287091214051
 F        -5.102679028323     11.603797969813     -3.790143904621
 F        -7.814237732039     11.762919061448     -3.845555790581
 F        -9.059944207819     13.591706872120     -2.298851360051
 F        -8.342639224928     16.693735521833     -2.478932165511
 F        -9.656532125703     18.434275945847     -0.903167052285
 F        -9.780075645847     18.013923512442      1.771221168235
 F        -8.658826488918     15.793872082380      2.849783123132
 F        -7.419604935496     14.011462466805      1.274430882549
 F        -4.690939779467     12.713956422478      0.439477627262
 F        -4.835407216055     11.977764042213      2.938489909974
 F        -4.629920205243     13.796382019190      4.961756432717
 F        -4.232220598580     16.391049333489      4.354699440569
 F        -1.821962033415     16.902461140342      1.131642979479
 F        -1.369771442217     19.476469797287      0.523619808221
 F        -3.289870694795     21.335910918158      0.969429734148
 F        -5.668589563258     20.602803523456      2.039883068220
 F        -6.158870540506     18.010066281529      2.577382965710
 F        -2.100959393401     14.085891673505      0.050378379373
 F         0.277828328849     14.491347291010     -0.949719653862
 F         0.670345728303     16.238803138808     -2.995560454719
 F        -1.451054953299     17.556597710214     -4.027422826762
 F        -4.702047306617     15.328946960968     -4.315793371504
 F        -6.811190408345     16.605128505528     -5.379091663840
 F        -7.195801790055     19.240517969937     -4.882837090901
 F        -5.448370257112     20.597851266480     -3.317913820207
 F        -3.376705946952     19.306437680545     -2.183271823874
 C        -5.416077275818     16.971339794245     -0.668952833733
 C        -5.578069288018     14.396478143859     -1.480846171354
 C        -5.009097514358     13.397127845782     -2.260746808894
 C        -5.729052551825     12.520457832357     -3.054314019402
 C        -7.105551870992     12.595363283709     -3.086384305432
 C        -7.721338486481     13.542180826344     -2.294949237772
 C        -6.989985950470     14.412410912772     -1.499200725455
 C        -7.800131502977     15.324018121747     -0.646198434069
 C        -8.431095833021     16.439917170089     -1.173361566703
 C        -9.096876377908     17.351260947545     -0.376031193923
 C        -9.156924068197     17.141078290815      0.992010115512
 C        -8.579538137718     16.010475250031      1.541482134868
 C        -7.929918687493     15.108899851991      0.716079960595
 C        -4.490135367043     15.031061921046      0.956206381777
 C        -4.620886087314     13.702027810354      1.342659231842
 C        -4.683639328698     13.274285945451      2.659252465536
 C        -4.587856342269     14.190644206181      3.685785525473
 C        -4.395286428497     15.516096895954      3.355675370242
 C        -4.326662143696     15.932382008397      2.032931494797
 C        -4.022710750205     17.373970609663      1.831574617034
 C        -2.798047755497     17.786917203665      1.332377877050
 C        -2.543178137502     19.112435482683      1.026275596341
 C        -3.520774452165     20.063859091813      1.258301061161
 C        -4.734612911568     19.687551095442      1.810654657813
 C        -4.964818625087     18.355563166453      2.096405455513
 C        -3.155477458586     15.678337826399     -1.379984539373
 C        -2.027889752404     15.001923185928     -0.937938816266
 C        -0.757458478932     15.174698997493     -1.454661608065
 C        -0.547808133909     16.056487188850     -2.492654560291
 C        -1.643933881053     16.723754294958     -2.998280720799
 C        -2.916422052455     16.536280124225     -2.475748230467
 C        -4.003248766088     17.270234000777     -3.178971595628
 C        -4.881892183465     16.615577177619     -4.026986214299
 C        -5.966195551733     17.262688148839     -4.594947152277
 C        -6.160748951663     18.609835220631     -4.346871562519
 C        -5.263370017121     19.303066883420     -3.550685982452
 C        -4.196657440846     18.629081205178     -2.988466196479
 B        -4.649424060525     15.510441866113     -0.646042177037
 H        -4.716185771163     17.806589331806     -0.605013743115
 H        -5.991286292460     17.117251389997     -1.584515733380
 H        -6.116998003891     17.085971466874      0.160078838068
78
syn-[(Cp”2ZrMe)2µ-Me]+
 Zr       -2.419877498392     -0.954291523462      0.505387934543
 C        -4.185403883501     -2.717185264219      0.476436652135
 C        -3.889211244511     -2.531650870290     -0.896276447678
 C        -3.052940715467     -3.282623441248      1.111812114075
 H        -5.133242888077     -2.499773102842      0.945413445769
 C        -2.558772938070     -2.979825095601     -1.112169512363
 C        -2.053553640684     -3.441166467979      0.126697074338
 H        -2.981934905319     -3.575044871361      2.147995725478
 H        -1.071287744770     -3.865094294187      0.281371565007
 C        -4.171901393726      0.246902127942      1.823168164713
 C        -3.430265991124      1.309541162027      1.247428119793
 C        -3.347975750016     -0.422413775196      2.761639267287
 H        -5.213791400284      0.039032281997      1.628539586625
 C        -2.125179015669      1.265799753294      1.796619791287
 C        -2.085429960741      0.201768868113      2.735892163246
 H        -3.639391150256     -1.250179282546      3.388957961099
 H        -1.232702394581     -0.067731097348      3.343063749491
 C        -2.499674276347      0.224043074750     -1.413497490133
 H        -3.506776154606      0.567755871029     -1.664230618271
 H        -1.869944834029      1.115473992412     -1.315919621089
 H        -2.128984869614     -0.355138215538     -2.262635437906
 Zr        2.462017291809     -0.743497730148      0.249723401780
 C         3.365268853084     -2.880717885639     -0.680300658463
 C         2.156209888143     -2.676797532199     -1.374219874580
 C         4.261279744120     -1.859577461111     -1.081749767068
 H         3.577432476176     -3.681758823904      0.010689957756
 C         2.294469146401     -1.536157547327     -2.206389318551
 H         1.275733757849     -3.297961220128     -1.295862452050
 C         3.614068881902     -1.041218485314     -2.039984553779
 H         5.286390487315     -1.749036062446     -0.760060251980
 C         2.701013343426     -1.419872316417      2.659653450597
 C         2.197915200757     -0.094790235884      2.697971400391
 C         4.009735176583     -1.361254882284      2.140874306379
 H         2.188657173150     -2.310381809699      2.992045835233
 C         3.194323272807      0.780773614886      2.211822588119
 H         1.235511577971      0.208206808665      3.083991353716
 C         4.313062553333     -0.011955659745      1.834450747159
 H         4.675136003941     -2.198745851276      1.992813130273
 C         2.252590299926      1.329666247274     -0.624162403076
 H         3.214558791169      1.817371738329     -0.811626216602
 H         1.720575507199      1.282700781731     -1.580137667240
 H         1.688016735352      1.982292884355      0.047486582092
 C         0.080224176568     -0.998319213139      0.425700593450
 H        -0.057738146156      0.066525490231      0.609058399062
 H        -0.161924198531     -1.384267798734     -0.562483415101
 H        -0.036074174265     -1.674630291690      1.275543082187
 C        -1.866895759491     -3.081035730409     -2.434620738914
 H        -2.230275012966     -2.336649057268     -3.142351233152
 H        -0.787479097679     -2.956092170925     -2.335409155551
 H        -2.044364460794     -4.064828959934     -2.874375759925
 C        -4.840222717881     -2.053443554298     -1.947244545691
 H        -4.336047807545     -1.454483043543     -2.705410168765
 H        -5.302786558175     -2.906272488721     -2.448539933467
 H        -5.637162826133     -1.451250575285     -1.510345057215
 C        -1.030232006026      2.247123403719      1.513093709602
 H        -0.899732035378      2.418407778820      0.441860949805
 H        -1.255037281479      3.211929056668      1.972495926046
 H        -0.078322642671      1.901534191390      1.919856445635
 C        -3.966061138760      2.376631419178      0.350169101915
 H        -4.246869532760      3.247392506732      0.946849257337
 H        -3.228739074166      2.701015468763     -0.383913080498
 H        -4.853787095456      2.037166040311     -0.182902974700
 C         1.264254191445     -0.999337782689     -3.153383608370
 H         0.330221778813     -0.736446710934     -2.648585615842
 H         1.625842869171     -0.103785731250     -3.656677488691
 H         1.027841258924     -1.738214508128     -3.921386171654
 C         4.256621870585      0.067677070711     -2.811765620118
 H         4.595430564651     -0.302260770699     -3.781715295512
 H         3.572022040833      0.896145906672     -2.989525341977
 H         5.127183719163      0.454924191841     -2.281593206108
 C         3.170675507017      2.274185425818      2.240209421457
 H         2.152869729132      2.657223837970      2.312003369276
 H         3.723010289094      2.633070349684      3.111617207722
 H         3.633400039626      2.704914323692      1.352164045788
 C         5.614539428031      0.520884205674      1.316793714203
 H         5.471264530782      1.181592685357      0.458567315550
 H         6.122514391234      1.099688976067      2.091166008069
 H         6.278916668614     -0.289587343120      1.019153086595
78
syn-[(Cp”2ZrMe)2µ-Me]+ in toluene
 Zr       -2.419704531541     -0.957982043816      0.511299778347
 C        -4.211610852952     -2.687694819038      0.426696157544
 C        -3.875975333284     -2.503382863696     -0.937327096588
 C        -3.105987188961     -3.276342853884      1.089110140973
 H        -5.166515351113     -2.452948107616      0.872454445929
 C        -2.548114690153     -2.973207199345     -1.119679149022
 C        -2.083489989988     -3.448336253485      0.130257186413
 H        -3.065295528757     -3.569688769004      2.126733059828
 H        -1.112579001920     -3.888790649753      0.309932802813
 C        -4.163998759740      0.234329160097      1.845328128443
 C        -3.420236584418      1.300305103040      1.278665481942
 C        -3.338583656068     -0.448216645798      2.773511229794
 H        -5.206425903921      0.029634130398      1.649744444810
 C        -2.113518392183      1.247068113388      1.823594368201
 C        -2.073881357780      0.172876660066      2.751287686632
 H        -3.629478839016     -1.284080072170      3.390296177747
 H        -1.219874841768     -0.108499472221      3.351511554422
 C        -2.482986207950      0.248299089527     -1.392454915461
 H        -3.489543128027      0.596682271674     -1.639492997671
 H        -1.850422841903      1.135814356650     -1.279551353772
 H        -2.112159340898     -0.322018810905     -2.247499278215
 Zr        2.455045368428     -0.749168718163      0.254037794320
 C         3.379725654946     -2.883391318533     -0.657448594405
 C         2.165463762822     -2.701760939969     -1.349181176107
 C         4.262226521939     -1.855759368304     -1.072940338600
 H         3.601542906569     -3.671211291991      0.045786745382
 C         2.286876038413     -1.568099955101     -2.193739777581
 H         1.293416341151     -3.333092619429     -1.258379118074
 C         3.601025504567     -1.055206510365     -2.036830205601
 H         5.285969296632     -1.727146053810     -0.752975706305
 C         2.711863800959     -1.399851305034      2.668257534522
 C         2.198649266943     -0.078128387743      2.698637569554
 C         4.017090014129     -1.335921127505      2.140027173537
 H         2.206035106943     -2.292033457681      3.006839670334
 C         3.185134700523      0.800547306146      2.197024388637
 H         1.236934652063      0.220038540927      3.090425294257
 C         4.307520444984      0.013138778572      1.819542273461
 H         4.686468785643     -2.170111839051      1.990272408775
 C         2.222598566799      1.315301769720     -0.638784139739
 H         3.180720945321      1.808060123506     -0.832513143855
 H         1.687227454391      1.253168942053     -1.592118877732
 H         1.653804242483      1.965787496856      0.031389218536
 C         0.081017740672     -1.019884660829      0.435536380095
 H        -0.064857321759      0.044898752527      0.615647885420
 H        -0.163997630407     -1.409313311244     -0.550784021049
 H        -0.040264806283     -1.693431871875      1.287284532294
 C        -1.825668174802     -3.081761680404     -2.424943733951
 H        -2.104385958937     -2.286171421136     -3.115764624714
 H        -0.744004788635     -3.051428268289     -2.288120787638
 H        -2.067595325547     -4.031774687286     -2.906466110081
 C        -4.789255346360     -2.008389309036     -2.013310332117
 H        -4.252465303099     -1.422686343701     -2.759528720592
 H        -5.254079576482     -2.853995239362     -2.524796897019
 H        -5.585208483863     -1.389309344885     -1.598765137933
 C        -1.016772955139      2.227537885552      1.544437203129
 H        -0.897172428530      2.416012739105      0.474825763774
 H        -1.231629178209      3.185818110153      2.021803872072
 H        -0.062875113441      1.870750601529      1.936041011551
 C        -3.953931082434      2.377891540412      0.392805975997
 H        -4.229991622494      3.243523556332      0.999177334783
 H        -3.215838114777      2.707480102077     -0.338248847753
 H        -4.843380408032      2.045836031771     -0.142142611285
 C         1.245751606002     -1.049873931472     -3.139452577757
 H         0.319519954779     -0.771881143496     -2.628417739483
 H         1.603892525680     -0.167465752788     -3.667992097665
 H         0.995154046315     -1.805871848318     -3.885855042921
 C         4.226429534923      0.055603169019     -2.819990815801
 H         4.571095457764     -0.318918427924     -3.786145421828
 H         3.528409515712      0.870813397689     -3.006373428041
 H         5.090354321497      0.461459836010     -2.292895168441
 C         3.152009794854      2.294085107122      2.208784997239
 H         2.133037598985      2.672491273933      2.287470211964
 H         3.712197885479      2.665782698894      3.069825812939
 H         3.603710129083      2.716370783229      1.310953260750
 C         5.599581644729      0.551412343596      1.284091217514
 H         5.444037850260      1.193115830722      0.413488522083
 H         6.103798754049      1.152472322135      2.043926323272
 H         6.271223204140     -0.257564228972      0.998943964766
78
anti-[(Cp”2ZrMe)2µ-Me]+
 Zr       -2.609581105517     -0.386091400531     -0.033459832923
 C        -4.420387222797     -0.043506375983     -1.723324767581
 C        -3.576935823235      1.077220438173     -1.933633301811
 C        -3.722751305099     -1.213156053020     -2.113975316804
 H        -5.447559670744      0.003824321394     -1.393428393037
 C        -2.334372738838      0.592608425974     -2.412276388443
 C        -2.435602727340     -0.818153797598     -2.528628047593
 H        -4.113597368538     -2.218196374923     -2.114618585462
 H        -1.658437600318     -1.472826152786     -2.897500972690
 C        -4.465823514417     -1.402223772165      1.282781231991
 C        -3.787402957185     -0.611510133058      2.244254002830
 C        -3.616487308120     -2.469286760408      0.894554985134
 H        -5.483111521186     -1.249174436745      0.954759541796
 C        -2.497977050014     -1.174899659611      2.427396857175
 C        -2.405354097708     -2.321491406636      1.600916057120
 H        -3.864350218946     -3.266966704591      0.212298254617
 H        -1.546391007211     -2.975798030407      1.543884772371
 C        -2.405868060892      1.702639296164      0.788273119317
 H        -3.363426976893      2.221386381167      0.888885705949
 H        -1.935081578622      1.696050419810      1.774585918638
 H        -1.779827939057      2.305265678143      0.121500535678
 Zr        2.197153361354     -1.143434548762     -0.136582617724
 C         3.402775883644      0.961347581114     -0.759930684884
 C         2.277551439453      1.400088416348     -0.033827030409
 C         4.245851747352      0.265736996890      0.142208004582
 H         3.600945679832      1.147170827871     -1.803553329139
 C         2.419210466485      0.987512754879      1.314437088545
 H         1.448868472332      1.973523843569     -0.424881195468
 C         3.653660384538      0.298645030160      1.429752117799
 H         5.208770969472     -0.164123852149     -0.090972968697
 C         2.949565844898     -1.817757760930     -2.434080696455
 C         1.604073850734     -2.229338801814     -2.362237634370
 C         3.686730156855     -2.612558684904     -1.522717513680
 H         3.349413332068     -1.053125213531     -3.080718962308
 C         1.503693209544     -3.284524332051     -1.419832896344
 H         0.785612676202     -1.825778320267     -2.941381551554
 C         2.802170154104     -3.537679775148     -0.912774138253
 H         4.754425815420     -2.573539587635     -1.364793216897
 C         2.061895936259     -2.312727097524      1.792264296799
 H         3.013579879951     -2.767535208228      2.084689499842
 H         1.743073191057     -1.674859210066      2.621055094937
 H         1.334406428780     -3.126165885265      1.695642288314
 C        -0.138918030869     -0.683812252821     -0.101238661755
 H        -0.218643483621     -0.360341338802      0.938181868876
 H        -0.196799512521      0.082445766338     -0.871239958793
 H        -0.513242651769     -1.680939145652     -0.347569115662
 C        -1.173281559574      1.439843333949     -2.833100976107
 H        -1.404675688964      1.968265169265     -3.760139968477
 H        -0.927066424892      2.195866824316     -2.083642033422
 H        -0.285683790781      0.831399295470     -3.016129290356
 C        -3.973673248400      2.513288663027     -1.825261881807
 H        -3.151358995692      3.139473857595     -1.479945207647
 H        -4.282325068009      2.881452852763     -2.806256472390
 H        -4.812245905221      2.642265918943     -1.141587521298
 C        -1.466970446637     -0.721527123624      3.411989877799
 H        -1.345274397988      0.362997402228      3.412448753263
 H        -1.755969731592     -1.016308021776      4.423135764337
 H        -0.500120024002     -1.179932716842      3.197997354408
 C        -4.368661894888      0.521910863690      3.025951563751
 H        -4.759896165989      0.150721700646      3.975768152108
 H        -3.623130920906      1.284468026282      3.250128155873
 H        -5.190779469119      0.993585551738      2.487917740714
 C         1.490394578286      1.324756521892      2.437805917323
 H         1.362396450189      0.487460014215      3.126036718159
 H         1.882358082617      2.163811366064      3.016888077180
 H         0.508863230032      1.616003199677      2.058740045379
 C         4.278677234803     -0.181795250324      2.699974880622
 H         4.795213264044      0.644845898725      3.192720160651
 H         3.536988580039     -0.571274501754      3.396913389905
 H         5.010831974409     -0.965931800466      2.507984425081
 C         0.274695292179     -4.076114696306     -1.095823309666
 H        -0.620120123280     -3.604318726705     -1.507430060986
 H         0.340337287689     -5.077891686216     -1.525359111052
 H         0.140102022431     -4.195949855643     -0.018051508903
 C         3.187464725786     -4.669826814035     -0.016592299494
 H         2.425044224707     -4.872221539398      0.735504046478
 H         3.320700940776     -5.578353684947     -0.608211871596
 H         4.126486559068     -4.465651146428      0.497154026597
78
anti-[(Cp”2ZrMe)2µ-Me]+ in toluene
 Zr       -2.602043414514     -0.391981026075     -0.027529968295
 C        -4.409507525171     -0.050490939574     -1.716851792891
 C        -3.566454295223      1.071145053170     -1.925755966785
 C        -3.709990858296     -1.219454961095     -2.107765605060
 H        -5.435761755996     -0.004954540347     -1.383618887779
 C        -2.322850749057      0.588395813578     -2.403698530018
 C        -2.422556697971     -0.822596433581     -2.521050013112
 H        -4.098194415113     -2.225712479946     -2.105972630534
 H        -1.644574901026     -1.476565475174     -2.889759345734
 C        -4.458092432569     -1.412841939877      1.282165535076
 C        -3.784055721259     -0.619896982788      2.245141407494
 C        -3.604559579189     -2.477997521097      0.896699219185
 H        -5.473474149573     -1.259983526131      0.947841499122
 C        -2.493653127495     -1.179964660489      2.432795205112
 C        -2.395988972280     -2.327185746547      1.607492223551
 H        -3.846642961507     -3.274363298917      0.210526220199
 H        -1.535969516497     -2.980589606333      1.553987599243
 C        -2.403662204599      1.697818003624      0.796248968535
 H        -3.365452784561      2.209655016211      0.892248314064
 H        -1.937280286631      1.690470993054      1.784618732285
 H        -1.777291340083      2.302138193732      0.131429412595
 Zr        2.197958672644     -1.142345588239     -0.140207372316
 C         3.415093376006      0.953654679163     -0.768045189485
 C         2.286179862627      1.401954174023     -0.052997399900
 C         4.248899931716      0.260127086473      0.144686595550
 H         3.618352737752      1.126883432502     -1.812937149125
 C         2.416115106752      0.997122617521      1.299133036402
 H         1.462124001809      1.974752317004     -0.455000669456
 C         3.646891873018      0.304012092594      1.427672581821
 H         5.209326360133     -0.180246872972     -0.079702209853
 C         2.950920255081     -1.816674569211     -2.436617604500
 C         1.602045916178     -2.219237596279     -2.369254000207
 C         3.680315995840     -2.617587436755     -1.523983729777
 H         3.356990719149     -1.050751561641     -3.077997904405
 C         1.491794564386     -3.275124974208     -1.428461422756
 H         0.788193502705     -1.808462339891     -2.949975546681
 C         2.787236134741     -3.537460628165     -0.917769224517
 H         4.747245939526     -2.582187014622     -1.359176502228
 C         2.067638560168     -2.311614402195      1.790555298474
 H         3.023613529173     -2.761351512543      2.077262383059
 H         1.749073020384     -1.672237293110      2.618409856604
 H         1.342151505277     -3.126783556662      1.694977742963
 C        -0.131916046687     -0.682513742366     -0.093718053572
 H        -0.213583731134     -0.366921738638      0.948116104454
 H        -0.196715817931      0.090521284065     -0.856685231770
 H        -0.511901811514     -1.676265014990     -0.346609147460
 C        -1.161057122772      1.437254818068     -2.819665063303
 H        -1.394685594509      1.975008730825     -3.740727948111
 H        -0.910481003739      2.186428936719     -2.064525729527
 H        -0.275672498348      0.828647089926     -3.012358153350
 C        -3.963204025136      2.507080289832     -1.816183378667
 H        -3.138381981356      3.133380956811     -1.476948515596
 H        -4.277040805187      2.873692953676     -2.796190220413
 H        -4.798134582048      2.635708146450     -1.127945255741
 C        -1.465787995990     -0.721782731632      3.418553182923
 H        -1.341898255973      0.362555100905      3.412652675904
 H        -1.759235265331     -1.009156388784      4.430488156157
 H        -0.499098622205     -1.183723906705      3.211686193551
 C        -4.369931084383      0.513592103202      3.023243640487
 H        -4.760582318556      0.143113105048      3.973607324888
 H        -3.626882547251      1.278852284158      3.246705868812
 H        -5.193187840340      0.979995819882      2.482194469747
 C         1.478445684063      1.341152364767      2.413336445414
 H         1.340151354031      0.506105766727      3.102617146382
 H         1.869003690677      2.179465060205      2.994450479026
 H         0.502014783624      1.636571420769      2.024610926060
 C         4.260863609220     -0.171363333726      2.705076676828
 H         4.784100182970      0.654631371683      3.191997072582
 H         3.511260882997     -0.544781498815      3.402348485755
 H         4.984454738321     -0.965968950903      2.523026058398
 C         0.255316364437     -4.056189478369     -1.106912068485
 H        -0.632069400657     -3.586180301121     -1.535960755935
 H         0.320880828153     -5.064009756952     -1.521798865818
 H         0.107755475021     -4.161121844570     -0.029201993414
 C         3.162658532889     -4.672125540099     -0.020469593002
 H         2.392822442738     -4.874378464378      0.724072377112
 H         3.298503031250     -5.579659357455     -0.613065783736
 H         4.097930874203     -4.469837542402      0.501090307502
93
syn-[(Cp”2ZrMe)2µ-Me]+-toluene
 Zr       -2.825044321460      2.923779907495      0.090594310023
 C        -1.281626989965      4.254867005168      1.532742855510
 C        -2.454544079854      4.161527382057      2.321594854891
 C        -0.713460400901      2.962297610493      1.412061987450
 H        -0.866237887434      5.169778833621      1.138361122667
 C        -2.622730958161      2.798468761016      2.679496285834
 C        -1.546294635633      2.069126855594      2.119464706426
 H         0.206487861986      2.713950800218      0.906577318930
 H        -1.384159472516      1.006735106467      2.236719818929
 C        -2.049122406868      4.590001113628     -1.600488915877
 C        -3.387190036714      4.337034876646     -1.993770198245
 C        -1.286674040058      3.414159908235     -1.809989891224
 H        -1.668270768069      5.544814024412     -1.270224261914
 C        -3.464928056490      2.983557711941     -2.409547141620
 C        -2.163644389200      2.427044345481     -2.303272090809
 H        -0.226569719018      3.303303963269     -1.645010258973
 H        -1.889162850758      1.417007909016     -2.572218285858
 C        -4.924514872595      3.626787986471      0.517922239144
 H        -5.009908572601      4.716757989914      0.549831684839
 H        -5.599850896667      3.273014269646     -0.269310523680
 H        -5.287629472037      3.240666027211      1.474871525118
 Zr       -4.546043855207     -1.646694458690     -0.183495526436
 C        -3.956310268324     -2.938161785327      1.872950658741
 C        -4.209705842774     -1.631546699584      2.336401713529
 C        -5.185118051268     -3.468672396139      1.409372098883
 H        -3.006339521736     -3.449396682178      1.892257671097
 C        -5.588319142093     -1.345739218417      2.163928569978
 H        -3.474361450969     -0.965305909864      2.763184234050
 C        -6.198881891116     -2.499282257731      1.606293941950
 H        -5.342815919964     -4.463664289469      1.019936740090
 C        -2.572784170962     -2.398326997956     -1.549912349079
 C        -3.329126525865     -1.572294331757     -2.419064480952
 C        -3.334883322204     -3.556304726770     -1.296599658449
 H        -1.582516138371     -2.193774715282     -1.170998834228
 C        -4.550987828847     -2.220016231085     -2.708923242189
 H        -3.010675858463     -0.629699926153     -2.838942462952
 C        -4.568060414253     -3.443653949748     -1.984940362471
 H        -3.039374716306     -4.391953997851     -0.679695070894
 C        -6.485884792616     -0.758343431520     -0.907258598074
 H        -7.236165110470     -1.499759450737     -1.200442513080
 H        -6.925804707103     -0.139387224603     -0.118878746294
 H        -6.307138592824     -0.115552051933     -1.774292716045
 C        -3.575819825082      0.535108693773      0.042836334636
 H        -4.130969422425      0.920654724100     -0.813078806907
 H        -3.912171448424      0.818823514026      1.038012371675
 H        -2.506007879796      0.356463135191     -0.093466337072
 C        -3.664166358797      2.260061441740      3.608402870683
 H        -4.632053689166      2.741605931424      3.465873804019
 H        -3.796063142696      1.185370716822      3.479463453859
 H        -3.364744137010      2.431304487953      4.644834496620
 C        -3.294969246932      5.302808267927      2.797695041747
 H        -4.347854414976      5.028497346252      2.861666066808
 H        -2.970281456436      5.613298447377      3.793218584384
 H        -3.204775791868      6.162839783602      2.133897149470
 C        -4.683227253957      2.310880545249     -2.962838087096
 H        -5.579558388104      2.503944343320     -2.366199680161
 H        -4.895326264098      2.675211546314     -3.970303184292
 H        -4.540403527268      1.230291951863     -3.026492321686
 C        -4.484731753636      5.344265045516     -2.093616982836
 H        -4.546334810228      5.716351203265     -3.119230296176
 H        -5.451500872520      4.908289942093     -1.844973795439
 H        -4.302434658416      6.195532692766     -1.437500333949
 C        -6.292760156021     -0.083348637411      2.560670781957
 H        -5.880924486253      0.797904403909      2.059328071236
 H        -7.352041337133     -0.133487799330      2.310741414763
 H        -6.212349256512      0.081849772891      3.636630033003
 C        -7.661337076055     -2.708645075818      1.370344341960
 H        -8.154318075985     -2.982706630482      2.305403919045
 H        -8.147443963172     -1.812715810048      0.984999340898
 H        -7.826987775321     -3.517545311870      0.658246943467
 C        -5.572966684238     -1.799129705774     -3.714622595130
 H        -5.516572802602     -0.730218158778     -3.921398344589
 H        -5.404523174938     -2.330951724695     -4.653809591171
 H        -6.586077589546     -2.025046752992     -3.381169100207
 C        -5.659636580603     -4.468683121096     -2.044666806706
 H        -6.636501939223     -4.036482531880     -1.814944562712
 H        -5.722094036898     -4.899526359029     -3.046181408941
 H        -5.471261461215     -5.282121670600     -1.344908050526
 C        -8.410637271716      1.656630537350     -2.518589685681
 C        -8.331663576164      2.587492571828     -1.484217864045
 C        -8.036677252252      3.912103855814     -1.808064437009
 C        -7.829961622002      4.296326991292     -3.127070224612
 C        -7.904364585683      3.356649266673     -4.147996978485
 C        -8.194729192341      2.034160942819     -3.838796921363
 H        -8.655741255006      0.626977416616     -2.285960520541
 H        -7.622963201406      5.333823983538     -3.359791943460
 H        -7.755504047808      3.656812736400     -5.177433152876
 H        -8.273941154756      1.297420653076     -4.628842762964
 C        -8.565008657876      2.186446596452     -0.052036644285
 H        -7.621976505101      2.162904771392      0.502333351154
 H        -9.222187063093      2.896826032470      0.450895207367
 H        -9.018031624888      1.196721801639      0.009173023094
 H        -7.988862815610      4.653044869866     -1.016462889670
93
syn-[(Cp”2ZrMe)2µ-Me]+-toluene in toluene
 Zr       -2.420098428607     -0.953279698918      0.526569855660
 C        -4.253267961163     -2.632798977725      0.329373750923
 C        -3.860159436792     -2.428948410091     -1.016429598612
 C        -3.190223116413     -3.267561333132      1.019511727733
 H        -5.220549005763     -2.387672722478      0.741246613110
 C        -2.538817806581     -2.927865572249     -1.157542624246
 C        -2.135803625340     -3.444682610825      0.097646614597
 H        -3.198165184465     -3.586904746165      2.049910473436
 H        -1.183847372908     -3.914233970216      0.303757849940
 C        -4.123143091287      0.145978316995      1.984599787150
 C        -3.454027585081      1.246108141936      1.392127175475
 C        -3.218034907812     -0.521004660178      2.847667067658
 H        -5.167389737088     -0.093340382529      1.849228429371
 C        -2.114639215109      1.237313192063      1.857821981972
 C        -1.982075783876      0.152003846547      2.762879727153
 H        -3.439927077807     -1.374347382503      3.468999937591
 H        -1.084905662996     -0.106438890093      3.307304750077
 C        -2.479154859448      0.331928356005     -1.327578905634
 H        -3.491381213361      0.655833727374     -1.586147372363
 H        -1.880288735948      1.235971759588     -1.168816568779
 H        -2.072095691992     -0.197829462566     -2.193680614381
 Zr        2.452801367067     -0.771107011606      0.269341130832
 C         3.394151917896     -2.907035849583     -0.617105795919
 C         2.181443136353     -2.739681415046     -1.316015113771
 C         4.272901217413     -1.879495010571     -1.040619913950
 H         3.617965909991     -3.686918887559      0.094382265986
 C         2.299782369359     -1.613736116112     -2.171010908621
 H         1.312263341683     -3.374091566151     -1.220281488715
 C         3.610534471361     -1.091936597945     -2.014151091223
 H         5.294434114050     -1.741226853224     -0.717693131171
 C         2.709285152257     -1.354711082717      2.700074063881
 C         2.190807518507     -0.034882831776      2.693034372209
 C         4.015042127585     -1.299928670867      2.171761827784
 H         2.206168447586     -2.239494424600      3.061071711286
 C         3.174554439143      0.834045985763      2.169032201255
 H         1.228018484402      0.272533672188      3.074148074843
 C         4.300873582890      0.041459299829      1.815622849892
 H         4.687681345544     -2.135484092645      2.045610765834
 C         2.194874983747      1.267465673174     -0.657923741534
 H         3.136766853056      1.789508200124     -0.855547174253
 H         1.664631175886      1.172395312812     -1.611223400572
 H         1.596158030457      1.910407370671     -0.006317262279
 C         0.078933447421     -1.042503166486      0.437506355504
 H        -0.069088431282      0.024921598601      0.606147039925
 H        -0.162006231480     -1.441076712041     -0.545950865363
 H        -0.052591158168     -1.707747389301      1.294804211568
 C        -1.773509443675     -3.024811542852     -2.438983567240
 H        -1.921789771957     -2.151659765974     -3.075195465487
 H        -0.704494967159     -3.138646135481     -2.257206872808
 H        -2.103203218680     -3.898955464579     -3.005076826636
 C        -4.719212698836     -1.899228452756     -2.119523193477
 H        -4.140850665707     -1.314829353469     -2.835087494691
 H        -5.179909584193     -2.727927932834     -2.661722439722
 H        -5.518578511631     -1.269720447674     -1.728040378494
 C        -1.070893998020      2.259985600602      1.529323336593
 H        -1.023219474792      2.485610640084      0.459823561309
 H        -1.286595030865      3.201807131773      2.038539025808
 H        -0.082690420428      1.928659188550      1.854309157617
 C        -4.075620112447      2.307466167371      0.545827662292
 H        -4.338064175413      3.165430417040      1.169786424377
 H        -3.387864786657      2.659137903352     -0.222126381195
 H        -4.986387952297      1.948634198221      0.066044599384
 C         1.257671008020     -1.101822450969     -3.119478543315
 H         0.338967596759     -0.803135914943     -2.605226785294
 H         1.621731736314     -0.232162719627     -3.665751332370
 H         0.991093083508     -1.867153630745     -3.850545064031
 C         4.230666499207      0.015835519834     -2.805733842231
 H         4.581593989142     -0.364853978287     -3.767208736540
 H         3.526554233149      0.823920355291     -3.002234330132
 H         5.089354675277      0.433742616956     -2.279503289712
 C         3.130635476337      2.327439065312      2.137893888747
 H         2.107638014880      2.700061757177      2.193271301368
 H         3.678909514739      2.728332687885      2.993499203174
 H         3.588514377453      2.727051911570      1.232584247670
 C         5.591261201133      0.569875406882      1.266373509401
 H         5.433872210350      1.179645880245      0.373346309021
 H         6.089081191236      1.200543368161      2.006175204898
 H         6.269460327916     -0.243597454790      1.011129103743
 C         0.614146790818      4.270696308807     -1.283473686137
 C        -0.371999304192      3.731468756151     -2.107942155516
 C        -1.698954238519      4.097223524015     -1.877815591841
 C        -2.030675915428      4.978103533935     -0.855820771477
 C        -1.038205799412      5.502298007153     -0.035962482725
 C         0.286267325944      5.144451216662     -0.252920776062
 H         1.650661679769      4.004975831557     -1.454897201765
 H        -3.065266270628      5.260136376670     -0.702185676112
 H        -1.294894726542      6.192329428490      0.757848887223
 H         1.069068008397      5.556466704662      0.372276067475
 C        -0.025977868692      2.779834909886     -3.221906543130
 H        -0.343798307345      1.762940428264     -2.973516381830
 H        -0.529061770648      3.061785781163     -4.147750800009
 H         1.048624579068      2.763611769665     -3.404906122692
 H        -2.478131618140      3.694892895821     -2.517389798688
93
anti-[(Cp”2ZrMe)2µ-Me]+-toluene
 Zr       -2.534646229828     -0.550284163039     -0.047682610053
 C        -4.420429545623     -0.418714977526     -1.687965908549
 C        -3.687856672782      0.765846523550     -1.953350361013
 C        -3.631783493791     -1.532503049312     -2.070037325496
 H        -5.437748463451     -0.454032614931     -1.327487004909
 C        -2.419890451485      0.380811730284     -2.456115092995
 C        -2.399438871400     -1.035238189102     -2.537513014577
 H        -3.930416462422     -2.568130933872     -2.032085132233
 H        -1.578230983733     -1.626678496645     -2.916660708447
 C        -4.250318444958     -1.682758712119      1.354640939663
 C        -3.630305662332     -0.789664293098      2.264616935474
 C        -3.308146270171     -2.677702209207      0.986838514154
 H        -5.284892537330     -1.644303875021      1.047980446596
 C        -2.287341129390     -1.214794496974      2.435837169468
 C        -2.102036148829     -2.382590738560      1.655447146133
 H        -3.491345944888     -3.523583410147      0.342950327825
 H        -1.181063650045     -2.947371966794      1.598980151356
 C        -2.503590875065      1.575932510648      0.703864421637
 H        -3.518902325686      1.967942914584      0.821646666668
 H        -2.002964945325      1.661678257280      1.672317577527
 H        -1.983958637324      2.228905897701     -0.004276188004
 Zr        2.254647469982     -1.314573862477     -0.232645068279
 C         4.191907515442      0.273573167921     -0.406508188273
 C         3.028970463509      1.049883027693     -0.601028052721
 C         4.191312162580     -0.171000944344      0.932393746893
 H         4.942747409884      0.054097684452     -1.149406693299
 C         2.324119279403      1.117409572917      0.630862257007
 H         2.742483509253      1.549719786319     -1.515851527287
 C         3.048175284032      0.358877514796      1.584299305566
 H         4.945647741599     -0.786557967310      1.401188401802
 C         2.970847504249     -1.838841707166     -2.573824093285
 C         1.620668357748     -2.236240824356     -2.520995066535
 C         3.702885900687     -2.707283305838     -1.726695581452
 H         3.375378324820     -1.028832602166     -3.160648816307
 C         1.510477299000     -3.352745572481     -1.653230069332
 H         0.804883073804     -1.778828167490     -3.062378925686
 C         2.808866954538     -3.659641902007     -1.175975505878
 H         4.771727544419     -2.692531363106     -1.570531078859
 C         2.039744310266     -2.611784683487      1.606344896406
 H         2.997094461448     -3.036664668579      1.927978754060
 H         1.644685563734     -2.042962325790      2.451692444430
 H         1.365977796236     -3.454634053624      1.424532482258
 C        -0.052941003246     -0.757834405040     -0.206171241922
 H        -0.128791320475     -0.461295643825      0.840642166883
 H        -0.117007269233      0.030094519764     -0.954936262169
 H        -0.443557061013     -1.742814066774     -0.480419703837
 C        -1.345451547437      1.314130289971     -2.922487837455
 H        -1.650950777485      1.820278209807     -3.840459877263
 H        -1.128525353475      2.088996837674     -2.183004267218
 H        -0.421774603900      0.774083616990     -3.137591583896
 C        -4.210340720633      2.162923672247     -1.873514503426
 H        -3.437911082841      2.871722047995     -1.576146153189
 H        -4.582626720022      2.469023572644     -2.853766720986
 H        -5.035103527612      2.237992095146     -1.165328404754
 C        -1.282828800813     -0.606857012241      3.362986623237
 H        -1.252951806329      0.483951807077      3.298720163309
 H        -1.526838429631     -0.849228933624      4.399548927484
 H        -0.284640381905     -0.999962718181      3.162125518478
 C        -4.291133362754      0.319686412913      3.015841924117
 H        -4.653240559514     -0.052850985495      3.977166386356
 H        -3.591915472551      1.130090646728      3.220563984723
 H        -5.144058789823      0.722195576639      2.468754932357
 C         1.120683461483      1.963541867398      0.905920082602
 H         0.483957214497      1.538396221050      1.684788051924
 H         1.429558613565      2.953606509064      1.250515156196
 H         0.515742019884      2.103008759899      0.008485675702
 C         2.750401596767      0.259427314966      3.046480511537
 H         3.188288198799      1.110738477570      3.573812869365
 H         1.677070495420      0.271379811159      3.246624758446
 H         3.172399202512     -0.649999811671      3.473305114158
 C         0.268817011116     -4.139725696529     -1.367337314163
 H        -0.618575602925     -3.629613950484     -1.747717475035
 H         0.314140802866     -5.117671380963     -1.850889139470
 H         0.133622269098     -4.314822149322     -0.297112175521
 C         3.184695361635     -4.852766271393     -0.357943084292
 H         2.411201594234     -5.111080196443      0.364886321244
 H         3.330351016012     -5.715812748258     -1.011495754650
 H         4.114637557069     -4.684136657297      0.184535196788
 C        -1.019995737540      1.678385265146      6.027683986287
 C         0.223822575074      1.870435762621      5.441779163125
 C         0.328671039827      2.668472354297      4.307998733064
 C        -0.801623160327      3.263064799497      3.763957031674
 C        -2.056319719102      3.085623950481      4.349110876104
 C        -2.148444041711      2.280753919070      5.483050023575
 H        -0.712541595943      3.888428789568      2.881351856228
 H         1.296937849339      2.836040975501      3.851690882317
 H         1.106559559865      1.412912626383      5.871066497807
 H        -1.112832362944      1.065689696267      6.915757778650
 C        -3.265438086483      3.779491196127      3.781821557200
 H        -3.313255403247      3.658294675811      2.697649933370
 H        -4.186340050606      3.388966482748      4.214868540923
 H        -3.226225643179      4.850024008365      3.992499266408
 H        -3.114592695134      2.135467537381      5.953444566155
93
anti-[(Cp”2ZrMe)2µ-Me]+-toluene in toluene
 Zr        1.255250555060     -1.872093063269     -0.225579954607
 C         2.022243741297     -4.167166584313      0.398462339483
 C         1.890419866199     -3.524654139374      1.655852883002
 C         0.732086959633     -4.314500553358     -0.170121194926
 H         2.946606513972     -4.541964232155     -0.015913127907
 C         0.517119277959     -3.228058719379      1.843294945247
 C        -0.190433348952     -3.730194438940      0.720514455177
 H         0.498804940984     -4.799579736283     -1.104876847576
 H        -1.262529132352     -3.690235741301      0.588240133458
 C         2.639584527829     -2.302652350970     -2.247079050080
 C         3.015150883356     -0.986942037326     -1.875468982347
 C         1.288426083960     -2.280341674510     -2.680052311015
 H         3.293360529091     -3.162051324486     -2.252038482699
 C         1.881130306198     -0.151364625651     -2.048361071854
 C         0.828134702227     -0.952799149184     -2.554271423659
 H         0.727141926303     -3.118423844319     -3.063235817944
 H        -0.159632734877     -0.589034846121     -2.804348968303
 C         2.575725768889     -0.637858812035      1.125792515615
 H         3.582871869402     -1.063363433195      1.180876215914
 H         2.670910934527      0.393141036436      0.774211284882
 H         2.176427928567     -0.613456409197      2.144341303868
 Zr       -2.797051769497      0.756037600806      0.171953309548
 C        -3.582057306935      2.317303135675      1.973850759500
 C        -2.410084775529      1.705769219590      2.469326514548
 C        -3.209888455659      3.145754458556      0.893697801264
 H        -4.584430185463      2.165905108094      2.343355483600
 C        -1.302966665030      2.185463531817      1.718521909662
 H        -2.353313995512      1.020120185591      3.303667195977
 C        -1.800410016132      3.082320467614      0.740487225193
 H        -3.875424701696      3.751131123969      0.294725724068
 C        -4.660978158514     -0.624138151385      1.106574381417
 C        -3.810830689948     -1.558973905046      0.483261642286
 C        -5.228762516717      0.180468165295      0.087020462518
 H        -4.849101772231     -0.539709892105      2.165792781447
 C        -3.852947514064     -1.345786156076     -0.918261565144
 H        -3.233340028094     -2.322314597962      0.985326184469
 C        -4.751396000568     -0.278113530317     -1.166778934932
 H        -5.946241811563      0.975664197386      0.229260943809
 C        -2.392142376203      1.538472861146     -1.912562538671
 H        -3.166249890345      2.245874861799     -2.231142458078
 H        -1.436818856324      2.066324088568     -1.964465984601
 H        -2.373619245900      0.731760616818     -2.651287578569
 C        -0.791495024337     -0.506689425829      0.177778149536
 H        -0.114024202279      0.284084397948     -0.146811453237
 H        -0.714939710633     -0.836317258537      1.212666439441
 H        -1.084626765750     -1.255040364651     -0.565489930476
 C        -0.080328598331     -2.595112428559      3.062205657525
 H        -0.000836741985     -3.267120169000      3.919004868533
 H         0.429518197352     -1.666700244468      3.332631118964
 H        -1.139244917019     -2.377858630703      2.912890334911
 C         2.971516712530     -3.339385845736      2.669697667148
 H         2.840705655310     -2.421895352875      3.242904951374
 H         2.956480783260     -4.174760706036      3.373389670087
 H         3.954643119249     -3.314897137513      2.200255013731
 C         1.838750536175      1.330062079415     -1.843787608212
 H         2.338819924560      1.642855361524     -0.924024122565
 H         2.346146345015      1.841769433940     -2.664565077990
 H         0.808017419110      1.688743210730     -1.823874152712
 C         4.383638741840     -0.525239914404     -1.493280238769
 H         4.912621607603     -0.168966103356     -2.380654919573
 H         4.338054546461      0.301200677310     -0.784332787595
 H         4.969608151025     -1.332783953741     -1.053342248953
 C         0.138611560449      1.907977672235      2.009123852522
 H         0.755727721944      1.940421371889      1.108537329441
 H         0.534322367260      2.660131973966      2.696413769573
 H         0.271733960491      0.932453760343      2.479387833535
 C        -0.980859048226      3.927385479187     -0.181959387488
 H        -0.676319851114      4.845213930919      0.327386098829
 H        -0.070508853915      3.416211442267     -0.502018892152
 H        -1.549433397644      4.208991265119     -1.067919924301
 C        -3.154234490095     -2.160010384826     -1.963068997533
 H        -2.435720216290     -2.847330045583     -1.511864757017
 H        -3.871495439749     -2.762740834718     -2.523957779627
 H        -2.626546667420     -1.532819934343     -2.685986054221
 C        -5.213797378798      0.184609295705     -2.510785422812
 H        -4.421283636908      0.121775097179     -3.256092793958
 H        -6.040206350370     -0.443236226331     -2.851478122548
 H        -5.568407446312      1.214507264007     -2.474440624212
 C         3.960264669194      4.091809332705     -1.350005879367
 C         2.841313687026      4.532812695728     -0.655438463220
 C         2.604532994046      4.058233702817      0.629902627392
 C         3.476849251770      3.147200476542      1.211241637326
 C         4.609493084137      2.703306341154      0.527292895081
 C         4.834001872079      3.184323391973     -0.761872921928
 H         3.285116277139      2.779079135897      2.214083254771
 H         1.739008735995      4.402750621854      1.183182901929
 H         2.161778869145      5.244226880556     -1.108303266600
 H         4.156107588965      4.455470546897     -2.351117934210
 C         5.575221302673      1.755231121304      1.185939109919
 H         5.044387350062      0.967750626270      1.724112259102
 H         6.235408287329      1.290371167355      0.453582129414
 H         6.199381197060      2.286210382555      1.907764813670
 H         5.708028853576      2.848282113020     -1.308794725511




