55
2a [01_a1.com_step39]
Fe      -2.9528851       -0.2783318        0.0343827
Si       0.5770319        2.5431112       -0.0944783
N       -0.3292911        0.9959402       -0.0303533
N        1.2707229       -1.0538008        0.0051347
C       -1.7471201        1.2599792        0.0647297
C       -2.6604651        1.4050282       -1.0343363
H       -2.3811431        1.4135472       -2.0785833
C       -3.9875531        1.4351552       -0.5151693
H       -4.8948811        1.5090082       -1.0978673
C       -3.9084451        1.3457962        0.9051937
H       -4.7451481        1.3415722        1.5894637
C       -2.5314701        1.2648682        1.2676147
H       -2.1371541        1.1469662        2.2672967
C       -1.3256881       -1.3872518       -0.0925033
C       -2.1026171       -1.7931768        1.0526457
H       -1.7834481       -1.7156348        2.0832707
C       -3.3959441       -2.2174378        0.6257007
H       -4.1987801       -2.5521398        1.2674657
C       -3.4386821       -2.1167718       -0.7934143
H       -4.2797751       -2.3619768       -1.4265943
C       -2.1716151       -1.6295128       -1.2341253
H       -1.9154221       -1.4043638       -2.2607593
C        1.4841049        2.9049672        1.5220147
H        0.7637159        2.9434402        2.3456697
H        1.9623329        3.8888472        1.4590297
H        2.2546709        2.1800702        1.7916687
C        1.7375649        2.6489292       -1.5768143
H        2.6301409        2.0253892       -1.5150843
H        2.0694899        3.6877432       -1.6836563
H        1.2026859        2.3801572       -2.4932473
C       -0.6501261        3.9536432       -0.3142193
H       -1.1879841        3.8953162       -1.2636773
H       -0.0861461        4.8936092       -0.3066753
H       -1.3921321        4.0004662        0.4861537
C        1.4971279       -2.5182648       -0.1024663
H        2.5821569       -2.6390498       -0.0518363
C        1.0779099       -3.0991148       -1.4538773
H       -0.0065301       -3.1020458       -1.5720973
H        1.4268129       -4.1338078       -1.5384513
H        1.5151939       -2.5261858       -2.2759153
C        0.9407069       -3.3363508        1.0654497
H        1.2204319       -2.8904228        2.0234217
H        1.3538789       -4.3501998        1.0311107
H       -0.1454471       -3.4165588        1.0258847
C        2.5151109       -0.2996968        0.1998157
H        2.2325009        0.7499462        0.2257917
C        3.5087029       -0.4559928       -0.9570093
H        3.9430039       -1.4589738       -1.0005583
H        4.3395429        0.2459342       -0.8344303
H        3.0275639       -0.2540548       -1.9168673
C        3.1794859       -0.6007108        1.5475487
H        2.4835209       -0.4237538        2.3716237
H        4.0536899        0.0420442        1.6917847
H        3.5247359       -1.6369368        1.6113127
B       -0.0186461       -0.4489558       -0.0461113
58
2b [02_a1.com_step31]
Fe      -3.0035064        0.0902186        0.0828627
N       -0.2100434        0.7358156       -0.1695493
N        0.9593166       -1.5423584        0.0040537
B       -0.2065264       -0.7284074       -0.1061943
C       -1.4922954        1.3390906        0.0279047
C       -2.4313444        1.6981456       -0.9994833
H       -2.2408564        1.6724296       -2.0631513
C       -3.6773224        2.0020916       -0.3785743
H       -4.5870804        2.2840106       -0.8895673
C       -3.5174494        1.8622406        1.0308297
H       -4.2836614        2.0210066        1.7763117
C       -2.1678934        1.4808076        1.2868857
H       -1.7355654        1.2594166        2.2524437
C       -1.6791214       -1.3680404       -0.1189043
C       -2.4847644       -1.6104914        1.0520137
H       -2.1152984       -1.6329614        2.0684597
C       -3.8557434       -1.7116304        0.6749917
H       -4.6899544       -1.8611054        1.3458857
C       -3.9281714       -1.5722304       -0.7397323
H       -4.8264034       -1.6062024       -1.3402363
C       -2.6009694       -1.3804194       -1.2274373
H       -2.3408194       -1.2010214       -2.2620413
C        0.7806896        1.5774066       -0.8447553
H        0.3735336        1.8911996       -1.8188123
H        1.6406946        0.9481406       -1.0748683
C        0.9664396       -2.9916674       -0.3005273
H        2.0130136       -3.2994034       -0.2175963
C        0.1871976       -3.8555314        0.6949257
H        0.4790056       -3.6313404        1.7237647
H        0.3967076       -4.9141314        0.5070967
H       -0.8888144       -3.7034844        0.6027427
C        0.5480836       -3.2840544       -1.7422773
H       -0.5073874       -3.0535704       -1.9009793
H        0.6967386       -4.3439694       -1.9732793
H        1.1414096       -2.6943964       -2.4464413
C        2.2490506       -1.0181274        0.4774897
H        2.0734196        0.0333486        0.6974947
C        3.3676116       -1.1003064       -0.5675143
H        3.6556836       -2.1342744       -0.7809663
H        4.2627866       -0.5851874       -0.2051833
H        3.0667626       -0.6383974       -1.5115683
C        2.6874956       -1.6605344        1.7987697
H        2.9049716       -2.7273304        1.6895177
H        3.5990346       -1.1782984        2.1655017
H        1.9118016       -1.5460134        2.5601717
C        1.2864376        2.8659336       -0.1380653
C        0.2195676        3.9708786       -0.1412193
H       -0.1446764        4.1658476       -1.1553983
H       -0.6420794        3.7169896        0.4782387
H        0.6466666        4.9033106        0.2439187
C        2.4878986        3.3613076       -0.9571293
H        3.3028306        2.6296146       -0.9575663
H        2.2069796        3.5524956       -1.9988553
H        2.8786966        4.2969036       -0.5445523
C        1.7294026        2.5988426        1.3033937
H        0.9264126        2.1414566        1.8872387
H        2.6013536        1.9388096        1.3464317
H        2.0100566        3.5371286        1.7930847
77
2c [03_a3.com_step8]
Fe      -2.9897429       -1.7967854        0.0015506
Si       1.8622631        0.2990346        1.7589046
Si       2.1635301       -2.1499354       -0.1499884
Si       1.8269491        0.5968866       -1.5601234
N       -1.2794759        0.5096796        0.1451906
B       -0.3014089       -0.5460184        0.0136016
C       -2.6628919        0.1137266        0.1705776
C       -3.5031369       -0.1155244       -0.9729564
H       -3.2346579        0.0800706       -2.0006574
C       -4.7013429       -0.7437704       -0.5244844
H       -5.5186159       -1.0680324       -1.1528604
C       -4.6306159       -0.8739034        0.8927536
H       -5.3852729       -1.3144984        1.5287216
C       -3.3889909       -0.3277144        1.3286656
H       -3.0206659       -0.3126054        2.3445166
C       -1.0248619       -1.9810774       -0.1247754
C       -1.5263809       -2.7638334        0.9789146
H       -1.2945589       -2.5964614        2.0212316
C       -2.4520719       -3.7357334        0.4946596
H       -2.9993079       -4.4462264        1.0980326
C       -2.5267749       -3.5960124       -0.9192034
H       -3.1431069       -4.1793874       -1.5886284
C       -1.6455069       -2.5401664       -1.2998384
H       -1.5242969       -2.1678474       -2.3076534
C       -1.0194699        1.8965116        0.5522446
H        0.0314771        2.0785766        0.3402646
H       -1.1364639        1.9729776        1.6433896
C       -1.8385669        3.0698966       -0.0535564
C       -1.1309319        4.3510156        0.4231916
H       -1.6757129        5.2350056        0.0780966
H       -0.1081039        4.4239936        0.0410516
H       -1.0864989        4.3972176        1.5167216
C       -1.8509019        3.0478646       -1.5844484
H       -2.3647629        2.1654186       -1.9695164
H       -0.8397579        3.0594606       -1.9992294
H       -2.3770099        3.9282376       -1.9681304
C       -3.2798129        3.1275986        0.4778316
H       -3.7514509        4.0627106        0.1568946
H       -3.2958589        3.1084316        1.5727446
H       -3.8964529        2.3039896        0.1185766
C        1.3142231       -0.3939454        0.0289276
C        3.4567421       -0.4279424        2.4844626
H        3.5371071       -0.0168484        3.4979056
H        4.3522621       -0.1196574        1.9403956
H        3.4725861       -1.5145484        2.5741046
C        2.2364311        2.1530576        1.9071236
H        1.4562601        2.8394266        1.5804626
H        3.1586051        2.4130546        1.3803856
H        2.4142981        2.3455576        2.9718916
C        0.5405961       -0.1244354        3.0497346
H        0.8562421        0.2618376        4.0250346
H        0.4222381       -1.2071994        3.1513286
H       -0.4404319        0.2990246        2.8258796
C        4.0702171       -2.0670454       -0.1304934
H        4.4615481       -2.6164304        0.7300646
H        4.4897561       -1.0629474       -0.0941394
H        4.4635961       -2.5508704       -1.0300054
C        1.7220651       -3.3752634        1.2277256
H        0.7413511       -3.8268974        1.0769726
H        1.7481001       -2.9460634        2.2322776
H        2.4674221       -4.1786574        1.1996006
C        1.7457081       -3.0496234       -1.7636504
H        2.3290471       -3.9781974       -1.7705504
H        2.0216611       -2.4902984       -2.6608204
H        0.6927561       -3.3226174       -1.8357664
C        2.0361061        2.4752596       -1.4117234
H        2.1939721        2.8497386       -2.4301524
H        2.9261311        2.7343726       -0.8335574
H        1.1944421        3.0258316       -0.9947864
C        3.4959741        0.1365166       -2.3343144
H        3.6228841       -0.9162764       -2.5868194
H        4.3442831        0.4404916       -1.7156854
H        3.5590941        0.7069156       -3.2687584
C        0.5464991        0.2795306       -2.9170494
H       -0.4492149        0.6313756       -2.6395994
H        0.4748201       -0.7844344       -3.1584744
H        0.8458471        0.8054366       -3.8302094
23
2d [09_a1.com_step13]
Fe       0.0849412       -0.5225002        0.0000037
C        1.2870842        1.0695698        0.0000037
C        1.5695942        0.2483908        1.1476697
H        1.4347602        0.5448868        2.1790307
C        1.9642002       -1.0508362        0.7112317
H        2.2167422       -1.8848402        1.3505637
C        1.9641942       -1.0508332       -0.7112413
H        2.2167302       -1.8848342       -1.3505793
C        1.5695842        0.2483968       -1.1476683
H        1.4347392        0.5448978       -2.1790273
C       -1.4569198        0.6952108       -0.0000033
C       -1.5359738       -0.1462622       -1.1583183
H       -1.4782428        0.1930328       -2.1826553
C       -1.6115338       -1.4974372       -0.7126043
H       -1.6594678       -2.3706982       -1.3473533
C       -1.6115378       -1.4974322        0.7126107
H       -1.6594748       -2.3706892        1.3473657
C       -1.5359788       -0.1462552        1.1583167
H       -1.4782538        0.1930468        2.1826517
H       -1.7435458        2.7780288       -0.0000073
H        0.7072922        3.4924928        0.0000107
N       -1.0272268        2.0639328       -0.0000043
B        0.3482932        2.3507308        0.0000047
23
C [04_a1.com_step18]
Fe       0.5215552       -0.1414287        0.0141628
C       -0.5987918        1.0773413       -1.0609742
C        0.4538362        1.8333133       -0.4406382
H        0.3120642        2.6099033        0.2977038
C        1.7054432        1.3169403       -0.8864882
H        2.6799592        1.6658423       -0.5759342
C        1.4449472        0.2640133       -1.8086312
H        2.1861682       -0.3300667       -2.3239172
C        0.0317142        0.1270793       -1.9349402
H       -0.4857858       -0.6149027       -2.5265442
C       -1.1134988       -0.6130147        1.0145128
C       -0.5567158       -1.8054097        0.4378498
H       -1.0336558       -2.4142087       -0.3172872
C        0.7599922       -1.9854857        0.9534028
H        1.4393132       -2.7828567        0.6877338
C        1.0204812       -0.9325587        1.8755488
H        1.9330912       -0.7869507        2.4357268
C       -0.1346008       -0.0991777        1.9321568
H       -0.2358228        0.8105893        2.5069778
C       -2.2623278        0.1636943        0.4521478
C       -2.0093098        0.9946253       -0.5681012
H       -3.2636388        0.0508793        0.8637938
H       -2.7944168        1.5918393       -1.0282622
21
FeCp2 [03_c.com_step13]
Fe      -0.0000000       -0.0000275       -0.0000998
C       -1.6514430       -0.5039175       -1.1023628
C       -1.6513830        0.8926975       -0.8198968
C       -1.6512720        1.0556335        0.5956442
C       -1.6512520       -0.2402735        1.1880352
C       -1.6513580       -1.2041325        0.1386092
C        1.6512520       -0.2402335        1.1880432
C        1.6512720        1.0556545        0.5956072
C        1.6513830        0.8926695       -0.8199278
C        1.6514430       -0.5039555       -1.1023448
C        1.6513580       -1.2041275        0.1386512
H       -1.6301890       -0.9531245       -2.0850528
H       -1.6300850        1.6884755       -1.5507888
H       -1.6298780        1.9966645        1.1266102
H       -1.6298530       -0.4544705        2.2470832
H        1.6298530       -0.4543925        2.2470992
H        1.6298780        1.9967035        1.1265412
H        1.6300850        1.6884225       -1.5508468
H        1.6301890       -0.9531965       -2.0850198
H        1.6300480       -2.2775305        0.2622472
H       -1.6300480       -2.2775395        0.2621682
6
H2C=CH2 [06_a1.com_step9]
C        0.1738890        0.3906153       -0.5078110
H       -0.0528070        1.4525493       -0.5147670
H        0.6996170        0.0004103       -1.3741220
H        0.0528100       -1.4525517        0.5147630
H       -0.6996180       -0.0004047        1.3741210
C       -0.1738910       -0.3906187        0.5078160
6
H2NBH2 [05_a1.com_step9]
B        0.1796437        0.4036312       -0.5246530
H       -0.0947713        1.5666812       -0.4809510
H        0.7574167       -0.0777918       -1.4543350
H        0.0144677       -1.4018958        0.5684930
H       -0.6724033       -0.0763988        1.3530330
N       -0.1843533       -0.4142258        0.5384130
76
3a [21_a3.com_step31]
Fe       3.3350788       -1.3439459       -0.4762122
C        4.0489188       -2.8543819        0.7160338
C        4.8095768       -2.7671619       -0.4847642
C        3.9226898       -2.9673319       -1.5824222
C        2.6145768       -3.1771929       -1.0594803
C        2.6929148       -3.1122659        0.3609438
C        2.2171178        0.1246091       -1.3899023
C        3.6073738        0.2575551       -1.6852242
C        4.2967218        0.4348551       -0.4545272
C        3.3287298        0.4134781        0.5962758
C        2.0218378        0.2888931        0.0199578
H        4.4326718       -2.7328469        1.7192238
H        5.8678128       -2.5576709       -0.5524002
H        4.1902438       -2.9352809       -2.6291263
H        1.7145278       -3.3269969       -1.6376863
H        1.4322978       -0.0471419       -2.1123813
H        4.0536198        0.2038061       -2.6680952
H        5.3643178        0.5445381       -0.3262502
H        3.5564608        0.5088451        1.6470188
H        1.8716408       -3.2306719        1.0510328
Fe      -2.7768412       -1.8962039       -0.1716562
C       -0.7187712       -1.9967019       -0.1392102
C       -1.0962392       -0.7494379       -0.7498162
C       -1.9332262       -1.1284369       -1.8647512
C       -2.0121852       -2.5454819       -1.9471402
C       -1.2641602       -3.0864209       -0.8645442
C       -4.6742382       -2.6645799       -0.1676252
C       -4.7244622       -1.2451729       -0.0621152
C       -4.0181702       -0.8674569        1.1144748
C       -3.5311142       -2.0528329        1.7374208
C       -3.9370582       -3.1631599        0.9441898
H       -0.0920262       -2.0728689        0.7347208
H       -2.4402782       -0.4669659       -2.5476322
H       -2.5754092       -3.1060859       -2.6803193
H       -5.0961382       -3.2576159       -0.9665772
H       -5.2023552       -0.5737319       -0.7608622
H       -3.8636152        0.1430381        1.4621938
H       -2.9498872       -2.1059039        2.6465577
H       -3.7026312       -4.2004469        1.1365808
H       -1.1545772       -4.1345489       -0.6236042
B       -0.3911712        0.5959541       -0.2813072
N        0.7776268        0.3956881        0.6610418
N       -0.6373132        1.9188121       -0.7389322
C       -1.6456912        2.3378911       -1.7384003
H       -1.6078152        3.4306211       -1.7522273
C        0.1949298        3.0516281       -0.2658372
H        0.9189938        2.6152581        0.4180008
Si       0.6583038        0.5186651        2.4204517
C       -1.1582772        0.6798171        2.8572487
H       -1.7297072       -0.1687929        2.4787997
H       -1.2700442        0.7089451        3.9462787
H       -1.6012912        1.5941021        2.4536947
C        1.3587138       -1.0135469        3.2635497
H        2.3702998       -1.2453249        2.9216017
H        1.3952788       -0.8618689        4.3478138
H        0.7334688       -1.8914059        3.0748247
C        1.5408578        2.0347641        3.1257337
H        2.6033818        2.0857351        2.8780648
H        1.0752608        2.9637741        2.7846947
H        1.4591738        2.0130281        4.2185878
C       -0.6185342        4.0820421        0.5228258
H       -1.3472622        4.6104971       -0.1001122
H       -1.1584682        3.6129441        1.3489118
H        0.0514458        4.8386191        0.9426118
C        0.9945898        3.7197581       -1.3871262
H        1.6735428        4.4614881       -0.9557342
H        1.5985608        2.9857791       -1.9246002
H        0.3562328        4.2455441       -2.1046153
C       -1.2761242        1.9098501       -3.1633363
H       -0.3466602        2.3923171       -3.4733553
H       -1.1289592        0.8348141       -3.2564602
H       -2.0601172        2.2116211       -3.8657203
C       -3.0746272        1.9978221       -1.3179192
H       -3.3139052        2.5030011       -0.3779492
H       -3.7826202        2.3469661       -2.0765713
H       -3.2278212        0.9305191       -1.1668302
79
3b [22_a3.com_step23]
Fe       3.3351385       -1.1228331       -0.8170007
C        4.1674045       -2.5763401        0.3742743
C        4.9626615       -2.3697371       -0.7883627
C        4.1516175       -2.6373951       -1.9294427
C        2.8552485       -3.0086431       -1.4712617
C        2.8657985       -2.9774271       -0.0472447
C        2.0145555        0.2058229       -1.6708027
C        3.3625825        0.4735139       -2.0575647
C        4.1063365        0.7467749       -0.8780247
C        3.2133335        0.6570699        0.2349933
C        1.8933845        0.3907709       -0.2535447
H        4.4910255       -2.4385961        1.3960833
H        5.9919435       -2.0402291       -0.8031447
H        4.4571515       -2.5449801       -2.9620367
H        2.0050315       -3.2446411       -2.0946867
H        1.2071295       -0.0539361       -2.3396007
H        3.7476415        0.4409109       -3.0669397
H        5.1634465        0.9645529       -0.8201997
H        3.4961095        0.7965929        1.2661503
H        2.0368035       -3.2220451        0.6008093
Fe      -2.6847265       -1.9545641       -0.4964917
C       -0.6413285       -1.8898541       -0.7421467
C       -1.1800385       -0.5923041       -1.0611757
C       -2.1365435       -0.8431281       -2.1150257
C       -2.1383805       -2.2258861       -2.4436677
C       -1.2120085       -2.8783411       -1.5833737
C       -4.5618385       -2.7690391       -0.4020817
C       -4.5959675       -1.4131681        0.0319143
C       -3.7237285       -1.2886271        1.1508943
C       -3.1541485       -2.5676961        1.4114343
C       -3.6711165       -3.4817111        0.4504893
H        0.1088065       -2.0570431        0.0139703
H       -2.7796925       -0.1221021       -2.5912477
H       -2.7648985       -2.6987331       -3.1872977
H       -5.0959175       -3.1786791       -1.2476767
H       -5.1721545       -0.6182251       -0.4189577
H       -3.5149865       -0.3774821        1.6917453
H       -2.4448345       -2.8024981        2.1900413
H       -3.4110665       -4.5272151        0.3648893
H       -1.0051505       -3.9390501       -1.5545497
B       -0.5252445        0.7036609       -0.4235397
N        0.6846665        0.4317099        0.4511423
N       -0.8553115        2.0632449       -0.6884817
C       -2.0178415        2.5514079       -1.4660997
H       -2.0334705        3.6350799       -1.3191107
C        0.0309435        3.1685949       -0.2489337
H        0.8777225        2.6997649        0.2439723
C       -0.6395725        4.1022459        0.7649663
H       -1.4439565        4.6950179        0.3179983
H       -1.0590685        3.5464519        1.6068013
H        0.0970985        4.8080679        1.1601433
C        0.6164445        3.9662699       -1.4179107
H        1.3591255        4.6725649       -1.0347837
H        1.1170845        3.3051849       -2.1285907
H       -0.1402585        4.5505829       -1.9503197
C       -1.8528785        2.3537819       -2.9790017
H       -1.0482815        2.9850719       -3.3606497
H       -1.6075205        1.3271569       -3.2445467
H       -2.7730435        2.6358749       -3.5012657
C       -3.3478405        2.0592399       -0.8979427
H       -3.4593535        2.4041829        0.1339793
H       -4.1801345        2.4670669       -1.4805747
H       -3.4285045        0.9733299       -0.8936597
C        0.7042625        0.9600459        1.8179963
H       -0.2102245        1.5484029        1.9484133
H        1.5414325        1.6646269        1.9319693
C        0.7520385       -0.0178661        3.0200633
C       -0.4744615       -0.9275661        3.0080403
H       -1.3980155       -0.3419491        3.0657033
H       -0.5139225       -1.5207801        2.0933703
H       -0.4591005       -1.6105371        3.8642883
C        0.7225665        0.8479719        4.2877793
H       -0.1880925        1.4548919        4.3389373
H        0.7528615        0.2197349        5.1836343
H        1.5816105        1.5266189        4.3291343
C        2.0234175       -0.8676951        3.0266623
H        1.9930765       -1.5928721        3.8470783
H        2.1413585       -1.4124131        2.0887223
H        2.9157625       -0.2500251        3.1704743
98
3c [24_a5.com_step1]
Fe      -3.9805602       -0.8220933       -0.7538697
C       -5.5053952       -0.1530883        0.4586273
C       -6.0275952       -0.8907853       -0.6405057
C       -5.6166962       -0.2418863       -1.8408327
C       -4.8404322        0.8961627       -1.4826797
C       -4.7780972        0.9567267       -0.0605187
C       -2.1074752       -1.0746163       -1.6015737
C       -3.0327262       -2.0830163       -2.0115967
C       -3.4691102       -2.7694523       -0.8479037
C       -2.8091202       -2.1833883        0.2767593
C       -1.8796062       -1.1956563       -0.1911587
H       -5.6288802       -0.3997753        1.5032563
H       -6.6077862       -1.8003963       -0.5762827
H       -5.8297762       -0.5732403       -2.8472827
H       -4.3638072        1.5777737       -2.1715267
H       -1.6141642       -0.3772333       -2.2603557
H       -3.3564412       -2.2643523       -3.0266147
H       -4.1887872       -3.5745753       -0.8052067
H       -2.9578912       -2.4881293        1.3004033
H       -4.2861082        1.7205637        0.5234223
Fe      -0.1057482        3.4676697       -0.5104767
C       -1.4397412        1.9053997       -0.6209767
C       -0.1333482        1.3559727       -0.9059797
C        0.3493398        2.1494787       -2.0147397
C       -0.6536972        3.0588707       -2.4342007
C       -1.7665132        2.9121537       -1.5597297
C        0.8054518        5.2990747       -0.6611657
C        1.5552518        4.4659267        0.2136223
C        0.7056868        4.0944597        1.2950973
C       -0.5670632        4.6883697        1.0875563
C       -0.5070332        5.4345347       -0.1242907
H       -2.0803342        1.5545547        0.1702583
H        1.3061098        2.0706917       -2.4964937
H       -0.5633792        3.7707407       -3.2431597
H        1.1576358        5.7260497       -1.5895357
H        2.5848448        4.1689847        0.0820313
H        0.9772398        3.4709017        2.1319133
H       -1.4329732        4.5758027        1.7239603
H       -1.3228822        5.9813867       -0.5754147
H       -2.6751422        3.4972847       -1.5803967
B        0.3236798       -0.0064113       -0.2246617
N       -0.8260402       -0.6229043        0.5381573
C       -0.6579532       -1.0502503        1.9263243
H        0.4137988       -1.1369563        2.1094723
H       -1.0669352       -2.0551773        2.0525223
C       -1.2433352       -0.1669753        3.0616923
C       -0.5805042        1.2096457        3.0799843
H        0.4975648        1.1242597        3.2504803
H       -0.7339542        1.7378397        2.1363953
H       -0.9934812        1.8262877        3.8856203
C       -0.9383722       -0.8898773        4.3822513
H        0.1377018       -1.0123933        4.5415393
H       -1.3349562       -0.3215673        5.2296743
H       -1.3952602       -1.8851153        4.4073533
C       -2.7584002       -0.0052373        2.9338433
H       -3.1380492        0.6601587        3.7168443
H       -3.0362562        0.4097047        1.9640943
H       -3.2727812       -0.9652483        3.0396193
C        1.7410318       -0.8028623       -0.3946647
Si       3.0338218       -0.4449683        1.0212753
Si       2.6306588       -0.2891183       -2.0616167
Si       1.5471758       -2.7536523       -0.5256347
C        2.7977348       -1.4487943        2.6192713
H        2.0607338       -1.0101423        3.2949553
H        2.5362708       -2.4975923        2.4678583
H        3.7593078       -1.4279883        3.1449553
C        3.0097898        1.3638607        1.5491673
H        3.4331918        1.4552587        2.5553013
H        3.6115718        1.9824437        0.8800463
H        1.9995608        1.7713477        1.5608763
C        0.8384758       -3.2801253       -2.1993657
H        1.5177068       -3.1314483       -3.0401717
H        0.6258658       -4.3534693       -2.1387117
H       -0.1035592       -2.7734463       -2.4224697
C        0.4521308       -3.6868983        0.7016563
H        0.6894898       -3.5244673        1.7536433
H       -0.6120392       -3.5074193        0.5440633
H        0.6366068       -4.7466883        0.4884963
C        3.1931438       -3.6802823       -0.3197057
H        2.9845378       -4.7277583       -0.5679567
H        4.0048828       -3.3495193       -0.9651717
H        3.5505268       -3.6672823        0.7136793
C        4.8476248       -0.7953013        0.5912093
H        5.4211838       -0.4863133        1.4735363
H        5.0606398       -1.8510903        0.4188163
H        5.2322328       -0.2229843       -0.2530417
C        4.0142058       -1.4308093       -2.6826187
H        3.6665928       -2.4245823       -2.9703847
H        4.3897278       -0.9483583       -3.5941487
H        4.8598888       -1.5426583       -2.0038877
C        1.4596208       -0.2809333       -3.5625177
H        1.7638958        0.5094917       -4.2573847
H        1.5431688       -1.2282903       -4.0999967
H        0.4080048       -0.1217543       -3.3278357
C        3.5191228        1.3915807       -1.9391707
H        4.5285498        1.2667357       -1.5395827
H        3.6300768        1.8042017       -2.9489847
H        3.0071258        2.1344467       -1.3274247
44
3d [19_a1.com_step34]
Fe      -1.2525924        3.1988637       -1.1328217
C       -2.7026094        2.8652997       -2.5421327
C       -2.5355054        4.2641957       -2.3290157
C       -2.7993734        4.5336567       -0.9549327
C       -3.1298834        3.3013167       -0.3201597
C       -3.0704334        2.2695347       -1.3006257
C        0.0428246        2.7881427        0.4018423
C        0.3788436        4.0235847       -0.2276177
C        0.6492506        3.7633887       -1.6006177
C        0.4883946        2.3634627       -1.8204497
C        0.1323796        1.7569287       -0.5783167
H       -2.5547344        2.3449847       -3.4779357
H       -2.2373404        4.9890117       -3.0730957
H       -2.7362334        5.4990897       -0.4734167
H       -3.3597654        3.1681107        0.7273463
H       -0.2359884        2.6518167        1.4354893
H        0.3970266        4.9911217        0.2531603
H        0.9127306        4.4955797       -2.3502987
H        0.6158096        1.8453057       -2.7612917
H       -3.2444134        1.2173147       -1.1244507
H       -0.1940274       -0.1243983       -1.2422347
Fe       1.2529976       -3.1934653        1.0925563
C       -0.2690064       -2.8086753       -0.2146837
C       -0.3010374       -1.8601653        0.8669773
C       -0.4523844       -2.6365553        2.0681063
C       -0.5202054       -4.0139883        1.7293333
C       -0.4049724       -4.1213053        0.3130023
C        2.7526986       -4.2528323        1.9997593
C        2.8325906       -2.8771303        2.3616283
C        3.0016686       -2.1179923        1.1680453
C        3.0221106       -3.0229513        0.0684033
C        2.8691746       -4.3432883        0.5825513
H       -0.1300354       -2.5781613       -1.2628627
H       -0.4851294       -2.2287923        3.0690543
H       -0.6114844       -4.8385393        2.4222843
H        2.6027776       -5.0804353        2.6784033
H        2.7547736       -2.4770673        3.3623593
H        3.0715416       -1.0415063        1.1051103
H        3.1167116       -2.7534613       -0.9738097
H        2.8247636       -5.2515363       -0.0014627
H       -0.3913124       -5.0409663       -0.2550647
B       -0.0884134       -0.3292123        0.8346793
H        0.0535336        0.2779497        1.8551943
N       -0.0657194        0.3837667       -0.3779887
44
3e CC case [18_a1.com_step33]
Fe       3.6107720       -0.1578400        0.0014281
C        4.3432460        1.3402840       -1.1903609
C        5.4129350        0.6526320       -0.5473189
C        5.2260220        0.7670200        0.8605381
C        4.0412070        1.5263760        1.0869281
C        3.4963920        1.8810060       -0.1800039
C        2.2635840       -1.2500150        1.0864761
C        3.4445670       -2.0102950        0.8570721
C        3.6275620       -2.1291640       -0.5507099
C        2.5581060       -1.4423790       -1.1890039
C        1.6922050       -0.9019790       -0.1811299
H        4.1889560        1.4177720       -2.2571999
H        6.2111160        0.1162500       -1.0404759
H        5.8582600        0.3334480        1.6222831
H        3.6161900        1.7692880        2.0503231
H        1.8788070       -0.9642540        2.0549711
H        4.1041440       -2.4011510        1.6188761
H        4.4471280       -2.6300860       -1.0459819
H        2.4159140       -1.3361940       -2.2557019
H        2.5790180        2.4284090       -0.3437299
C        0.4781870       -0.1447140       -0.4487859
C       -0.4781890        0.1447090        0.4488001
H        0.3553890        0.1893960       -1.4770809
H       -0.3553910       -0.1894020        1.4770951
Fe      -3.6107730        0.1578400       -0.0014289
C       -2.2635770        1.2500190       -1.0864639
C       -1.6922050        0.9019750        0.1811441
C       -2.5581110        1.4423720        1.1890161
C       -3.6275620        2.1291620        0.5507201
C       -3.4445600        2.0103000       -0.8570629
C       -5.4129310       -0.6526360        0.5473211
C       -4.3432380       -1.3402980        1.1903461
C       -3.4963920       -1.8810080        0.1799741
C       -4.0412160       -1.5263600       -1.0869489
C       -5.2260290       -0.7670060       -0.8605389
H       -1.8787970        0.9642600       -2.0549579
H       -2.4159240        1.3361810        2.2557141
H       -4.4471300        2.6300820        1.0459891
H       -6.2111090       -0.1162610        1.0404901
H       -4.1889410       -1.4178010        2.2571831
H       -2.5790180       -2.4284140        0.3436871
H       -3.6162060       -1.7692590       -2.0503489
H       -5.8582730       -0.3334240       -1.6222739
H       -4.1041330        2.4011580       -1.6188679
61
4a [11_a5.com_step46]
C        1.1788897       -0.6577668       -0.4201599
C        0.2427007       -0.8380668       -1.4944679
H        0.2243267       -0.2601508       -2.4082349
C       -0.6605753       -1.8867738       -1.1657149
H       -1.4856713       -2.2308958       -1.7730939
C       -0.3090003       -2.3709428        0.1256801
H       -0.8214973       -3.1471558        0.6768431
C        0.8095237       -1.6157308        0.5819481
H        1.2805167       -1.7262798        1.5492501
C       -0.8938283        1.4155192        1.1881451
H       -0.0468013        2.0594162        1.3760681
C       -1.3488613        0.3650462        2.0332571
H       -0.9127223        0.0735622        2.9780301
C       -2.4542453       -0.2681428        1.3925071
H       -2.9962963       -1.1248298        1.7645131
C       -2.6983093        0.4042552        0.1544111
C       -1.7233723        1.4394362        0.0298771
H       -1.6559743        2.1222182       -0.8055249
Fe      -0.7842733       -0.3856128        0.2224021
H        2.5838097        2.4813612       -1.0569809
H        0.9950847        1.9167442       -1.0458619
H       -2.4700713        0.2104382       -2.5758649
H       -4.5094323       -0.0376708       -2.8591249
B        2.3439177        0.4126722       -0.4323699
B       -3.5740763        0.1108922       -2.1305689
N        1.9634507        1.7165312       -0.8627009
N       -3.7821333        0.1667052       -0.7422589
Si      -5.4362103        0.0962712       -0.0290759
C       -6.7161273        0.4564852       -1.3522699
H       -7.7010933        0.5219982       -0.8763549
H       -6.5245183        1.4071532       -1.8571769
H       -6.7647333       -0.3254188       -2.1134879
C       -5.7687013       -1.6164908        0.6759871
H       -5.5990453       -2.3887928       -0.0805149
H       -5.1429713       -1.8489068        1.5413501
H       -6.8131213       -1.6906448        0.9981151
C       -5.5499383        1.4005562        1.3165741
H       -4.8205833        1.2388392        2.1139091
H       -5.3811543        2.4010442        0.9067501
H       -6.5488343        1.3876072        1.7653991
N        3.6881607        0.0756872       -0.0783749
C        4.7803267        1.0576262        0.0373931
H        5.6518777        0.4981742        0.3917191
C        4.0891837       -1.3226518        0.1446491
H        3.1911267       -1.9176308       -0.0238329
C        4.5454917       -1.5861508        1.5834371
H        3.7782547       -1.2748568        2.2973631
H        4.7378417       -2.6534018        1.7318251
H        5.4701947       -1.0538148        1.8299461
C        5.1307037       -1.8119178       -0.8674589
H        4.7712147       -1.6715308       -1.8902069
H        6.0886987       -1.2915848       -0.7656439
H        5.3247917       -2.8788368       -0.7197029
C        4.5086627        2.1202932        1.1066431
H        5.3751307        2.7805752        1.2154821
H        3.6407007        2.7380012        0.8663621
H        4.3172917        1.6461972        2.0726691
C        5.2062597        1.6725052       -1.3020009
H        6.1107147        2.2751352       -1.1686399
H        5.4225577        0.8914842       -2.0341499
H        4.4427707        2.3222162       -1.7366899
64
4b [12_a2.com_step43]
C       -1.5439435       -0.7719877        0.4084635
C       -0.6359085       -1.0328317        1.4907315
H       -0.5990155       -0.4803927        2.4196715
C        0.2116255       -2.1225327        1.1470705
H        1.0082535       -2.5271947        1.7558815
C       -0.1475065       -2.5531817       -0.1614215
H        0.3276335       -3.3438257       -0.7254055
C       -1.2142635       -1.7237717       -0.6131715
H       -1.6762815       -1.7828917       -1.5892335
C        0.6928235        1.2330483       -1.0766105
H       -0.1018585        1.9455403       -1.2442445
C        1.0857675        0.1944163       -1.9650615
H        0.6492095       -0.0185847       -2.9302445
C        2.1335325       -0.5457577       -1.3425645
H        2.6210055       -1.4141837       -1.7602015
C        2.4063605        0.0509013       -0.0725765
C        1.5035845        1.1439373        0.0922845
H        1.4673295        1.7894843        0.9579085
Fe       0.4422885       -0.5973977       -0.1975265
H       -2.7776625        2.4239423        1.1133565
H       -1.2239705        1.7694383        1.1108535
H        2.2228915        0.1480443        2.6795265
H        4.1494005       -0.6041967        2.9388815
B       -2.6456905        0.3633813        0.4322745
B        3.2525105       -0.2541617        2.2309965
N       -2.1986265        1.6307403        0.9056665
N        3.4228425       -0.3370677        0.8450795
C        5.7190835        0.2630303       -0.1358875
N       -4.0004985        0.1149053        0.0468645
C       -5.0308435        1.1621243       -0.0638595
H       -5.9262885        0.6640293       -0.4487855
C       -4.4783005       -1.2517477       -0.2176085
H       -3.6199105       -1.9023607       -0.0478795
C       -4.9216495       -1.4542557       -1.6702125
H       -4.1241985       -1.1716627       -2.3626295
H       -5.1727695       -2.5046547       -1.8480895
H       -5.8090455       -0.8631327       -1.9198475
C       -5.5656985       -1.7024997        0.7636655
H       -5.2184095       -1.6070637        1.7957745
H       -6.4897415       -1.1248657        0.6574025
H       -5.8185135       -2.7525367        0.5866865
C       -4.6758525        2.2328373       -1.1000805
H       -5.4998535        2.9455043       -1.2083075
H       -3.7784425        2.7921823       -0.8274485
H       -4.4927865        1.7722213       -2.0741885
C       -5.4472965        1.7680983        1.2825785
H       -6.3127535        2.4251883        1.1476855
H       -5.7227525        0.9835393        1.9906745
H       -4.6566975        2.3620413        1.7475765
C        6.1283365        1.1007503        1.0793455
H        6.5427315        0.4749613        1.8762475
H        6.8905135        1.8338293        0.7961905
H        5.2776505        1.6498723        1.4927895
C        6.9468735       -0.4895497       -0.6679965
H        7.7289645        0.2140523       -0.9694255
H        7.3710935       -1.1527697        0.0934635
H        6.6933445       -1.0985497       -1.5425505
C        5.1789915        1.1842333       -1.2355275
H        4.8829545        0.6182933       -2.1242255
H        4.3089785        1.7527653       -0.8981875
H        5.9501395        1.9012183       -1.5368415
C        4.6872495       -0.8166477        0.2709145
H        4.4733165       -1.4437457       -0.6000735
H        5.1497505       -1.4625467        1.0214075
83
4c [13_a3.com_step70]
C        0.4255163       -1.0780484        0.1980797
C       -0.3653187       -0.9535014       -0.9893023
H       -0.3104697       -0.1474844       -1.7046863
C       -1.2991197       -2.0275364       -1.0572833
H       -2.0476437       -2.1720324       -1.8239753
C       -1.1118797       -2.8396424        0.0944017
H       -1.6817607       -3.7208124        0.3524497
C       -0.0723267       -2.2526284        0.8690627
H        0.2972593       -2.6320084        1.8122587
C       -1.9722497        0.8059886        1.6584247
H       -1.2313557        1.5622136        1.8744407
C       -2.2955717       -0.3211364        2.4668527
H       -1.8621217       -0.5736504        3.4248097
C       -3.3069107       -1.0677294        1.7972547
H       -3.7650217       -1.9822394        2.1433527
C       -3.6218487       -0.3990574        0.5769917
C       -2.7773377        0.7505126        0.4845847
H       -2.7419887        1.4578696       -0.3302613
Fe      -1.6161217       -0.9298244        0.6325427
H        2.0789663        0.5138666        2.7775807
H        0.5106063       -0.0757534        2.5618997
H       -4.3759857       -2.9947144        0.0040027
H       -5.7982367       -2.3821954       -1.3892583
B        1.6436553       -0.2551974        0.8046887
B       -4.9507127       -2.1317034       -0.5855163
N        1.4083763        0.1136036        2.1435677
N       -4.6242847       -0.7909854       -0.3533353
C       -6.5360257        0.9225526       -0.3212353
C       -6.1120567        1.5950096        0.9893157
H       -6.9758067        2.0760066        1.4604197
H       -5.7028667        0.8745266        1.7017947
H       -5.3527507        2.3645496        0.8193237
C       -7.1124817        1.9843036       -1.2684933
H       -7.9794367        2.4744856       -0.8150683
H       -6.3734527        2.7603916       -1.4952963
H       -7.4382687        1.5413446       -2.2157193
C       -7.6094487       -0.1311254       -0.0315873
H       -7.2362057       -0.9110554        0.6381987
H       -8.4762237        0.3325006        0.4502267
H       -7.9544717       -0.6152294       -0.9507923
C       -5.3340087        0.2848266       -1.0592333
H       -4.6238107        1.0738726       -1.3242353
H       -5.6988537       -0.1406344       -1.9973153
C        3.0411773        0.0519596        0.0686227
Si       2.6621713        1.2284346       -1.4146763
Si       3.8465553       -1.5826064       -0.5712153
Si       4.2520083        0.9349536        1.2871577
C        1.2496833        2.4036956       -0.9597903
H        0.3362713        1.8702136       -0.6819063
H        1.5176683        3.0520166       -0.1218243
H        1.0151223        3.0461426       -1.8157663
C        2.1746653        0.3767586       -3.0368523
H        1.8454363        1.1590216       -3.7310813
H        3.0226343       -0.1293954       -3.5051013
H        1.3660673       -0.3476924       -2.9456013
C        4.1262893        2.3089346       -1.9433503
H        3.7867493        2.9305586       -2.7800543
H        4.4990863        2.9827246       -1.1698533
H        4.9653443        1.7089536       -2.3056463
C        2.6788153       -2.7624334       -1.4694073
H        2.2099303       -2.3213574       -2.3501213
H        3.2776873       -3.6166924       -1.8072803
H        1.8853043       -3.1444294       -0.8247493
C        5.2779693       -1.2809944       -1.7762643
H        6.0781193       -0.6659994       -1.3620223
H        5.7106823       -2.2547624       -2.0329863
H        4.9513173       -0.8208494       -2.7121443
C        6.0454563        1.0653506        0.6975997
H        6.5799593        1.6966856        1.4171677
H        6.5454113        0.0930286        0.6926417
H        6.1637343        1.5160456       -0.2884673
C        4.3911933        0.0592256        2.9817587
H        3.9585373        0.6666376        3.7854907
H        3.9233383       -0.9250704        3.0168397
H        5.4493993       -0.0707854        3.2308597
C        3.6952703        2.7020986        1.7001967
H        2.6718043        2.7354926        2.0842457
H        4.3556673        3.0973016        2.4805907
H        3.7513213        3.3865906        0.8508397
C        4.5574343       -2.6019974        0.8577307
H        4.9549063       -3.5382174        0.4499847
H        5.3719063       -2.1055004        1.3909067
H        3.7879643       -2.8665394        1.5896007
29
4d [10_a3.com_step14]
C       -1.9455062        0.6968437       -0.2761015
C       -0.9878552        1.3789407       -1.1032615
H       -0.9734102        1.3505007       -2.1842925
C       -0.0585452        2.0652387       -0.2763815
H        0.7907738        2.6453727       -0.6098605
C       -0.4175282        1.8169177        1.0800015
H        0.1121608        2.1747607        1.9518105
C       -1.5675582        0.9814117        1.0818375
H       -2.0511352        0.5979927        1.9704835
C        0.0434808       -1.9633093       -0.2427545
H       -0.7893342       -2.5599143       -0.5856545
C        0.3781038       -1.6875393        1.1126965
H       -0.1542082       -2.0403573        1.9841775
C        1.5212118       -0.8347963        1.1241195
H        2.0101078       -0.4285933        1.9964875
C        1.9053528       -0.6022643       -0.2281855
C        0.9816328       -1.2853933       -1.0744005
H        0.9967968       -1.2874463       -2.1556245
Fe      -0.0263772        0.0485007        0.1131335
H       -3.0972502       -0.5288453       -1.9676705
H       -4.7860782       -1.3715053       -0.3191225
H       -4.1366622       -0.5586853        1.0067255
H        2.9442698        0.4091647       -1.6436145
H        4.2708608        0.1905647        1.1862635
H        4.9896588        1.1431067       -0.5313535
B       -3.0605812       -0.2387933       -0.8044285
B        4.1543498        0.5106287        0.0428275
N       -4.0592652       -0.7650673        0.0231975
N        3.0125338        0.1425647       -0.6710555
29
4e CC case 08_a2.com_step24
C        1.9742763        0.4399911       -0.1117583
C        1.1005583        1.2229511        0.7105787
H        1.0639313        1.2067161        1.7902547
C        0.2619463        1.9990261       -0.1354293
H       -0.5235777        2.6647111        0.1932137
C        0.5963033        1.6987201       -1.4875823
H        0.1214513        2.1096541       -2.3671003
C        1.6432323        0.7365861       -1.4748533
H        2.1117393        0.2921971       -2.3421713
C       -0.2619547       -1.9990439       -0.1352853
H        0.5235683       -2.6647019        0.1934127
C       -0.5963107       -1.6988359       -1.4874593
H       -0.1214647       -2.1098299       -2.3669513
C       -1.6432377       -0.7366969       -1.4747993
H       -2.1117437       -0.2923729       -2.3421513
C       -1.9742807       -0.4400009       -0.1117263
C       -1.1005657       -1.2229049        0.7106657
H       -1.0639227       -1.2065839        1.7903407
Fe      -0.0000007       -0.0000229       -0.5072323
C        3.0146043       -0.4922189        0.3103677
C        3.5425373       -0.5795189        1.5341437
H        3.3919173       -1.1500239       -0.4707873
H        4.3205833       -1.3008869        1.7577187
H        3.2234883        0.0657661        2.3466807
C       -3.0145997        0.4922461        0.3103367
H       -3.3919147        1.1499961       -0.4708643
C       -3.5425247        0.5796401        1.5341097
H       -3.2234737       -0.0655879        2.3466917
H       -4.3205647        1.3010291        1.7576367



















