116
Fej-Al-FM1-RR-INT3 E=-2556.2074
Al     0.218623     0.323417    -0.203868
 N     1.404654     1.576509     0.869978
 N    -0.783770     0.475372     1.588064
 C     0.626483     2.461757     1.718437
 C     2.690378     1.451472     0.945697
 O    -1.155738    -0.770368    -0.780955
 O    -3.248627     5.561058    -0.260863
 O     1.473210    -0.990405     0.100914
 C    -0.291198     1.503651     2.521023
 C    -1.664270    -0.386620     1.995798
 C     1.344128     3.432205     2.654961
 H    -0.024235     3.055880     1.055829
 C     3.438941     0.333666     0.433617
 H     3.274056     2.205818     1.496838
 C    -2.065340    -1.497396    -0.204710
 C    -2.902326     6.563772     0.698718
 C     2.777770    -0.898990     0.111081
 C    -1.359904     2.313817     3.266588
 H     0.354038     1.001468     3.269617
 C    -2.300414    -1.401811     1.205461
 H    -1.999074    -0.342173     3.045384
 C     0.300046     4.251057     3.431040
 H     2.000089     4.105531     2.078893
 H     1.988994     2.879791     3.362130
 C     4.852327     0.426515     0.440606
 C    -2.894512    -2.398786    -0.964997
 H    -2.351339     6.118936     1.541190
 H    -3.849700     6.989751     1.050135
 H    -2.275923     7.343060     0.240573
 C     3.602952    -2.051664    -0.143261
 C    -0.695281     3.354662     4.182717
 H    -2.009065     1.654940     3.865086
 H    -2.008602     2.810244     2.523441
 C    -3.238800    -2.247849     1.849671
 H     0.801811     4.933575     4.136289
 H    -0.249142     4.889891     2.716068
 C     5.654272    -0.657200     0.132854
 H     5.290244     1.391282     0.704281
 C    -2.815554    -2.438630    -2.507335
 C    -3.787178    -3.201858    -0.262534
 C     2.970566    -3.432393    -0.423516
 C     4.983876    -1.877441    -0.140995
 H    -1.468299     3.971159     4.670813
 H    -0.163604     2.827871     4.995936
 C    -3.980640    -3.177077     1.144974
 H    -3.359708    -2.134098     2.928733
 C     7.193091    -0.602111     0.099861
 C    -3.188226    -1.044336    -3.068051
 C    -1.395326    -2.824456    -2.978768
 C    -3.799381    -3.458968    -3.111967
 H    -4.395031    -3.902636    -0.833536
 C     2.112030    -3.362124    -1.706647
 C     2.091023    -3.861809     0.775678
 C     4.034013    -4.528021    -0.632130
 H     5.603826    -2.745828    -0.360007
 C    -4.990281    -4.139959     1.797419
 C     7.726043     0.800630     0.442903
 C     7.774969    -1.601337     1.126724
 C     7.694175    -0.973922    -1.315040
 H    -4.219339    -0.771991    -2.788069
 H    -2.507378    -0.272818    -2.686310
 H    -3.126244    -1.046854    -4.169280
 H    -1.367149    -2.882879    -4.079944
 H    -1.106122    -3.810776    -2.582341
 H    -0.650658    -2.089969    -2.651765
 H    -3.579200    -4.488966    -2.789003
 H    -4.847205    -3.234302    -2.856242
 H    -3.717667    -3.436127    -4.209963
 H     2.730970    -3.086047    -2.575844
 H     1.309526    -2.623302    -1.605902
 H     1.656329    -4.345052    -1.914357
 H     1.642557    -4.850562     0.580894
 H     2.695476    -3.941765     1.694481
 H     1.280775    -3.143872     0.951922
 H     4.679418    -4.657599     0.251479
 H     4.677944    -4.323797    -1.502263
 H     3.531581    -5.490527    -0.816934
 C    -6.399421    -3.902989     1.206232
 C    -5.072150    -3.940467     3.321513
 C    -4.560170    -5.600238     1.524997
 H     7.367324     1.560424    -0.269264
 H     7.430847     1.115451     1.456526
 H     8.827064     0.804538     0.404414
 H     7.461808    -2.635615     0.917100
 H     7.444761    -1.353317     2.148217
 H     8.877515    -1.578694     1.109131
 H     7.307607    -0.268200    -2.067420
 H     7.373914    -1.984824    -1.611004
 H     8.796109    -0.948724    -1.356468
 H    -6.424299    -4.074623     0.119131
 H    -6.734501    -2.869490     1.389391
 H    -7.133065    -4.586358     1.665643
 H    -4.101655    -4.118073     3.811046
 H    -5.407773    -2.924649     3.584317
 H    -5.795525    -4.649312     3.754862
 H    -5.277729    -6.307411     1.973925
 H    -4.508781    -5.818206     0.447127
 H    -3.565945    -5.803814     1.953505
 O    -1.069863     5.204603    -0.706711
 C    -2.232645     4.959663    -0.897516
 O     0.804646     0.853410    -1.818787
 O    -1.687818     3.285370    -2.558133
 C    -0.960905     2.395792    -1.887711
 O    -1.187460     2.091299    -0.725095
 C    -2.776794     3.922789    -1.884605
 C     0.163911     1.719269    -2.659944
 C     1.110109     2.756752    -3.286863
 H     1.910173     2.220178    -3.816647
 H     0.583261     3.411286    -3.997774
 H     1.571778     3.378058    -2.504089
 C    -3.681262     4.531797    -2.948547
 H    -3.133211     5.278378    -3.542808
 H    -4.040322     3.742825    -3.624725
 H    -4.544646     5.016886    -2.473817
 H    -0.353959     1.191358    -3.497442
 H    -3.323519     3.172435    -1.290704
 116
Fej-Al-FM1-SS-INT3 E=-2556.2049
Al     0.341135     0.534173    -0.044717
 N     1.576671     1.683119     1.106119
 N    -0.583445     0.502888     1.797060
 C     0.854992     2.447862     2.109089
 C     2.864844     1.546077     1.094597
 O    -1.071150    -0.477675    -0.671453
 O    -4.456610     4.095378    -0.549766
 O     1.581716    -0.820698     0.146403
 C    -0.024089     1.393112     2.827679
 C    -1.441821    -0.406339     2.148888
 C     1.633079     3.282768     3.126367
 H     0.165272     3.121699     1.573081
 C     3.569839     0.483018     0.428877
 H     3.486721     2.233412     1.690636
 C    -1.948234    -1.272883    -0.136212
 C    -5.695436     3.378462    -0.601845
 C     2.882804    -0.727543     0.071371
 C    -1.036995     2.094684     3.741958
 H     0.660659     0.793505     3.460374
 C    -2.118922    -1.328359     1.285475
 H    -1.713738    -0.489261     3.213999
 C     0.648455     3.985104     4.075977
 H     2.262044     4.028508     2.612049
 H     2.314269     2.635759     3.707512
 C     4.979713     0.582214     0.327969
 C    -2.801416    -2.106022    -0.947712
 H    -6.140181     3.442989    -1.605930
 H    -6.351809     3.850821     0.138788
 H    -5.537073     2.318472    -0.354167
 C     3.686568    -1.860630    -0.310144
 C    -0.308981     2.993842     4.753463
 H    -1.656671     1.360605     4.281096
 H    -1.725053     2.691770     3.117368
 C    -3.020988    -2.247209     1.881546
 H     1.202551     4.557817     4.837523
 H     0.060036     4.723334     3.501603
 C     5.752441    -0.472218    -0.121980
 H     5.438509     1.528441     0.621876
 C    -2.793400    -1.990626    -2.488001
 C    -3.656575    -2.984992    -0.291397
 C     3.035653    -3.229418    -0.605251
 C     5.062011    -1.677901    -0.412846
 H    -1.044292     3.538313     5.368443
 H     0.264511     2.356650     5.451221
 C    -3.788542    -3.105946     1.118835
 H    -3.090427    -2.248321     2.971236
 C     7.281580    -0.404197    -0.290800
 C    -3.234544    -0.562362    -2.884347
 C    -1.385889    -2.281052    -3.057054
 C    -3.772775    -2.981009    -3.147709
 H    -4.283223    -3.630711    -0.905243
 C     2.070865    -3.107436    -1.806044
 C     2.264194    -3.721458     0.643264
 C     4.080810    -4.306957    -0.954667
 H     5.662273    -2.527316    -0.735559
 C    -4.765536    -4.137259     1.713304
 C     7.839852     0.980889     0.082142
 C     7.957227    -1.456193     0.619228
 C     7.651280    -0.690009    -1.765015
 H    -4.264705    -0.359460    -2.550029
 H    -2.582737     0.200325    -2.442964
 H    -3.208582    -0.444584    -3.980706
 H    -1.408727    -2.227143    -4.158561
 H    -1.050486    -3.292718    -2.777788
 H    -0.647489    -1.558896    -2.690307
 H    -3.513356    -4.029955    -2.931786
 H    -4.815132    -2.811502    -2.833738
 H    -3.736454    -2.852717    -4.240866
 H     2.610925    -2.779984    -2.709293
 H     1.271434    -2.386420    -1.604036
 H     1.610229    -4.085835    -2.023865
 H     1.799759    -4.700827     0.439156
 H     2.946892    -3.845272     1.500404
 H     1.472429    -3.016855     0.926392
 H     4.801369    -4.471976    -0.137419
 H     4.646095    -4.060939    -1.867735
 H     3.567326    -5.263958    -1.137813
 C    -6.204407    -3.828969     1.237458
 C    -4.755933    -4.118057     3.252353
 C    -4.367211    -5.557118     1.248267
 H     7.412050     1.776670    -0.547817
 H     7.640430     1.234142     1.135585
 H     8.932302     0.997335    -0.059263
 H     7.630465    -2.479387     0.378310
 H     7.718944    -1.270733     1.678861
 H     9.053696    -1.422847     0.504573
 H     7.193271     0.053446    -2.436640
 H     7.309755    -1.685345    -2.088700
 H     8.744531    -0.651617    -1.905939
 H    -6.291010    -3.863694     0.140625
 H    -6.521233    -2.825912     1.565512
 H    -6.916296    -4.563673     1.649672
 H    -3.758900    -4.351466     3.658203
 H    -5.068386    -3.140844     3.653679
 H    -5.457022    -4.873145     3.642077
 H    -5.059960    -6.309545     1.661018
 H    -4.390162    -5.651513     0.151841
 H    -3.348684    -5.809479     1.583413
 O    -3.617448     2.793689    -2.187704
 C    -3.500616     3.691865    -1.398216
 O     0.956333     1.137008    -1.627468
 O    -1.166766     3.972368    -1.953857
 C    -0.605991     2.873420    -1.463193
 O    -0.920714     2.391746    -0.380448
 C    -2.252582     4.564054    -1.231340
 C     0.505261     2.242676    -2.290286
 H     1.284935     3.041644    -2.356596
 H    -2.008127     4.593306    -0.158625
 C    -2.458293     5.969952    -1.780954
 H    -1.542439     6.563776    -1.647023
 H    -2.697192     5.931810    -2.854267
 H    -3.283894     6.461600    -1.247895
 C     0.037672     1.948101    -3.725756
 H     0.878999     1.504605    -4.277287
 H    -0.789184     1.223780    -3.716152
 H    -0.290052     2.862879    -4.242744
 116
Fej-Al-FM2-RR-INT3 E=-2556.2093 
Al     0.274677     0.804856     0.433267
 N    -0.982601     2.399031     0.752684
 N     1.484255     2.367240    -0.063054
 C    -0.211848     3.543819     1.223256
 C    -2.227211     2.476470     0.411056
 O     1.534073    -0.384667    -0.208008
 O    -2.706049    -4.231571     1.643408
 O    -0.870624     0.408967    -0.985480
 C     0.910359     3.705618     0.158443
 C     2.737877     2.220550    -0.359382
 C    -0.951737     4.860355     1.460760
 H     0.284738     3.227578     2.155885
 C    -2.913212     1.495341    -0.386647
 H    -2.813054     3.368871     0.682420
 C     2.814621    -0.291567    -0.428691
 C    -2.197938    -5.422718     1.030524
 C    -2.163487     0.518143    -1.122632
 C     1.884998     4.821223     0.556012
 H     0.400194     4.003189    -0.779631
 C     3.453395     0.987269    -0.534699
 H     3.359766     3.118773    -0.481896
 C     0.034415     5.957525     1.883258
 H    -1.727547     4.724105     2.232924
 H    -1.471514     5.176442     0.538232
 C    -4.313140     1.633258    -0.551952
 C     3.641347    -1.463726    -0.588852
 H    -1.454956    -5.168751     0.260570
 H    -3.061684    -5.922109     0.575823
 H    -1.726113    -6.074200     1.780658
 C    -2.893276    -0.313611    -2.048378
 C     1.143634     6.135417     0.841452
 H     2.625839     4.993962    -0.240783
 H     2.447497     4.502297     1.451572
 C     4.842272     1.094973    -0.802276
 H    -0.502107     6.908077     2.037148
 H     0.483469     5.690912     2.856827
 C    -5.025295     0.823299    -1.417359
 H    -4.812261     2.412849     0.027580
 C     3.040555    -2.882701    -0.502868
 C     4.996869    -1.276290    -0.841167
 C    -2.177510    -1.414081    -2.859747
 C    -4.269845    -0.132133    -2.145715
 H     1.863671     6.901142     1.173517
 H     0.700659     6.514323    -0.097615
 C     5.644062    -0.019144    -0.958861
 H     5.261755     2.100528    -0.873403
 C    -6.548804     0.916657    -1.622790
 C     2.337597    -3.087939     0.858399
 C     2.032762    -3.070716    -1.659232
 C     4.111456    -3.983291    -0.634273
 H     5.616609    -2.164365    -0.957830
 C    -1.630941    -2.474204    -1.874815
 C    -1.022875    -0.813217    -3.696106
 C    -3.127704    -2.131313    -3.838611
 H    -4.815742    -0.774699    -2.835388
 C     7.155944     0.043801    -1.244038
 C    -7.178247     2.027633    -0.763358
 C    -6.859279     1.222647    -3.106339
 C    -7.207028    -0.426572    -1.230085
 H     3.056689    -2.975609     1.686660
 H     1.525126    -2.368989     1.004850
 H     1.907281    -4.100279     0.922946
 H     1.555571    -4.063513    -1.595772
 H     2.543284    -3.002867    -2.633940
 H     1.247816    -2.307141    -1.626850
 H     4.629365    -3.953135    -1.606081
 H     4.869795    -3.923576     0.162828
 H     3.627348    -4.969380    -0.553785
 H    -2.457120    -2.934974    -1.308146
 H    -0.930091    -2.027801    -1.159424
 H    -1.104720    -3.272632    -2.423452
 H    -0.525655    -1.606972    -4.278295
 H    -1.408499    -0.065697    -4.409288
 H    -0.275541    -0.330030    -3.056243
 H    -3.568341    -1.438254    -4.573241
 H    -3.949315    -2.653331    -3.322711
 H    -2.562546    -2.891350    -4.400805
 C     7.928725    -0.680919    -0.117529
 C     7.667252     1.493735    -1.318454
 C     7.458329    -0.643972    -2.595719
 H    -7.017443     1.854833     0.312563
 H    -6.771530     3.019908    -1.014773
 H    -8.266188     2.063666    -0.933098
 H    -6.465625     0.444362    -3.777769
 H    -6.413378     2.182629    -3.411710
 H    -7.948141     1.283535    -3.270810
 H    -7.017217    -0.662989    -0.170724
 H    -6.821339    -1.263112    -1.832722
 H    -8.298973    -0.384071    -1.379773
 H     7.637529    -1.739296    -0.034899
 H     7.738972    -0.205965     0.858263
 H     9.014601    -0.649382    -0.308209
 H     7.176302     2.061136    -2.124942
 H     7.505578     2.034297    -0.372337
 H     8.749926     1.500991    -1.521938
 H     8.539436    -0.618954    -2.812672
 H     7.143803    -1.698974    -2.597584
 H     6.932383    -0.137888    -3.420967
 O    -0.656850    -3.748237     2.449548
 C    -1.822015    -3.483873     2.316256
 O     0.870673     0.905799     2.169870
 O    -1.522949    -1.380797     3.462116
 C    -0.796771    -0.660837     2.624109
 O    -0.986567    -0.654700     1.412260
 C    -2.520050    -2.256199     2.909281
 C     0.288392     0.229782     3.209304
 C     1.287775    -0.588706     4.043276
 H     2.049472     0.095481     4.444463
 H     0.790982    -1.104472     4.879253
 H     1.790648    -1.333600     3.409801
 C    -3.486039    -2.620378     4.028319
 H    -3.961188    -1.711866     4.426031
 H    -4.266452    -3.288991     3.639720
 H    -2.955816    -3.127602     4.848336
 H    -0.252227     0.910186     3.913370
 H    -3.040152    -1.739077     2.088883
  116
Fej-Al-FM2-SS-INT3 E=-2556.2111
Al     0.324779     0.719037     0.754095
 N    -1.005266     2.275992     0.635328
 N     1.518310     2.237129     0.138012
 C    -0.341640     3.477454     1.120768
 C    -2.145184     2.287654     0.028705
 O     1.739855    -0.463829     0.551839
 O    -4.033013    -2.811471     1.649254
 O    -0.520185     0.104977    -0.799317
 C     0.941002     3.587941     0.253515
 C     2.668672     2.069872    -0.436808
 C    -1.102882     4.801739     1.128728
 H    -0.011024     3.246261     2.145987
 C    -2.640154     1.211615    -0.790035
 H    -2.772390     3.192649     0.066723
 C     2.927546    -0.381721     0.031530
 C    -5.240291    -2.288904     1.080974
 C    -1.751271     0.173936    -1.228118
 C     1.864852     4.667530     0.833193
 H     0.617555     3.907459    -0.757856
 C     3.399655     0.838966    -0.557739
 H     3.179556     2.951291    -0.857831
 C    -0.196268     5.908725     1.690289
 H    -2.017325     4.713482     1.738855
 H    -1.423617     5.070213     0.105713
 C    -3.961290     1.313526    -1.288295
 C     3.832671    -1.505941     0.051521
 H    -5.961362    -2.033002     1.871387
 H    -5.640351    -3.081260     0.437627
 H    -5.022759    -1.389209     0.487212
 C    -2.260492    -0.763463    -2.200544
 C     1.127509     6.013370     0.919337
 H     2.770691     4.781809     0.216639
 H     2.198578     4.344519     1.834647
 C     4.658816     0.896391    -1.208734
 H    -0.723790     6.876446     1.669492
 H     0.016993     5.692938     2.752339
 C    -4.462891     0.413832    -2.212373
 H    -4.569239     2.144865    -0.925497
 C     3.473836    -2.797971     0.818541
 C     5.048563    -1.373383    -0.610586
 C    -1.386858    -1.929016    -2.710767
 C    -3.573635    -0.607649    -2.636590
 H     1.780763     6.767429     1.388330
 H     0.921778     6.376813    -0.104228
 C     5.496421    -0.200904    -1.275289
 H     4.950034     1.851276    -1.650859
 C    -5.880995     0.499596    -2.808871
 C     3.252575    -2.455438     2.312040
 C     2.197691    -3.439566     0.231916
 C     4.596382    -3.851195     0.748351
 H     5.719186    -2.231813    -0.614926
 C    -1.048593    -2.854034    -1.518859
 C    -0.087283    -1.390747    -3.354829
 C    -2.107404    -2.781375    -3.773576
 H    -3.949945    -1.321839    -3.367930
 C     6.860061    -0.196594    -1.990974
 C    -6.686095     1.667462    -2.211084
 C    -5.784850     0.712877    -4.337791
 C    -6.654885    -0.808878    -2.527436
 H     4.178408    -2.064182     2.764147
 H     2.467275    -1.698699     2.433387
 H     2.959678    -3.359645     2.872269
 H     1.951785    -4.366464     0.778006
 H     2.343968    -3.702992    -0.828111
 H     1.345073    -2.755682     0.297992
 H     4.791565    -4.184029    -0.283604
 H     5.542392    -3.483835     1.176670
 H     4.297450    -4.739920     1.326629
 H    -1.969565    -3.272511    -1.079749
 H    -0.513128    -2.303851    -0.736841
 H    -0.415711    -3.693990    -1.849953
 H     0.527798    -2.229218    -3.722397
 H    -0.320819    -0.742930    -4.216073
 H     0.505527    -0.813402    -2.636004
 H    -2.379562    -2.194282    -4.665431
 H    -3.021107    -3.256821    -3.382464
 H    -1.437121    -3.590133    -4.104971
 C     7.985215    -0.512501    -0.978148
 C     7.166028     1.167324    -2.635254
 C     6.861424    -1.267620    -3.106452
 H    -6.803374     1.568484    -1.120255
 H    -6.211534     2.639833    -2.416118
 H    -7.695207     1.693597    -2.652220
 H    -5.250828    -0.112223    -4.833573
 H    -5.246966     1.645521    -4.570996
 H    -6.790337     0.776606    -4.786770
 H    -6.769311    -0.972848    -1.443889
 H    -6.143942    -1.688525    -2.947941
 H    -7.663684    -0.767567    -2.971005
 H     7.852002    -1.499671    -0.509751
 H     8.012108     0.238462    -0.172474
 H     8.968510    -0.513408    -1.477680
 H     6.409213     1.444327    -3.386052
 H     7.215227     1.972985    -1.885651
 H     8.141560     1.131737    -3.145762
 H     7.833888    -1.287035    -3.626567
 H     6.679393    -2.276745    -2.705666
 H     6.078752    -1.059521    -3.853275
 O    -3.749784    -0.917504     2.839359
 C    -3.381270    -2.010960     2.499234
 O     0.601558     1.079360     2.536769
 O    -1.262225    -1.737143     3.634891
 C    -0.715831    -0.812383     2.868178
 O    -0.866885    -0.786877     1.649580
 C    -2.112445    -2.708013     2.999305
 C     0.157704     0.242995     3.526378
 H     0.987784    -0.330203     4.005574
 H    -1.590849    -3.123960     2.124470
 C    -2.415474    -3.791015     4.024899
 H    -1.480747    -4.260621     4.364009
 H    -2.932206    -3.363230     4.897064
 H    -3.055730    -4.560670     3.571635
 C    -0.608064     0.967696     4.646244
 H     0.052397     1.729031     5.086302
 H    -1.498574     1.469759     4.237715
 H    -0.926259     0.271362     5.436977
   75
Spassky 104 E=-2157.42320
 O     3.058858    -0.181070     1.043156
 C     0.734224    -1.429305     2.189690
 N     0.341606    -0.459046     1.410065
 C    -0.984895     0.031107     1.627115
 C    -1.987540    -0.083872     0.666294
 C    -1.239225     0.674312     2.871125
 C    -1.743601    -0.757268    -0.648524
 C    -3.274642     0.510995     0.932924
 C    -2.473497     1.204144     3.154876
 H    -0.418935     0.755965     3.586624
 C    -2.433549    -1.959627    -1.027459
 C    -0.864565    -0.171375    -1.554270
 C    -4.328641     0.519961    -0.028286
 C    -3.519907     1.149038     2.196447
 H    -2.655369     1.695196     4.114435
 C    -3.276422    -2.675527    -0.128270
 C    -2.263793    -2.482895    -2.355028
 C    -0.710803    -0.683734    -2.868552
 N    -0.064952     0.915412    -1.105250
 C    -5.548319     1.102703     0.248713
 H    -4.162761     0.063878    -1.004099
 C    -4.792117     1.731957     2.454802
 C    -3.918330    -3.832773    -0.518594
 H    -3.406240    -2.300272     0.887850
 C    -2.949101    -3.673073    -2.728376
 C    -1.407338    -1.801607    -3.263461
 H    -0.015491    -0.184568    -3.546718
 C    -0.344479     2.121028    -1.501049
 H    -6.334300     1.098108    -0.510839
 C    -5.790255     1.709479     1.505231
 H    -4.959401     2.208428     3.424703
 C    -3.760282    -4.336785    -1.833243
 H    -4.553467    -4.366674     0.192920
 H    -2.813747    -4.056993    -3.743401
 H    -1.292620    -2.192870    -4.278024
 H    -1.133895     2.255762    -2.259394
 C     0.249178     3.316492    -0.972648
 H    -6.762033     2.163635     1.714283
 H    -4.277651    -5.251981    -2.131699
 C    -0.057702     4.567726    -1.561224
 C     1.033607     3.260710     0.229270
 H    -0.671702     4.583734    -2.467373
 C     0.400497     5.751554    -1.010526
 O     1.315219     2.135284     0.815585
 C     1.461782     4.493430     0.790271
 H     0.167617     6.711021    -1.476838
 C     1.161342     5.699523     0.177681
 H     2.048866     4.451033     1.709847
 H     1.520335     6.630545     0.626354
Al     1.624614     0.479653     0.092930
 H    -0.023967    -1.901406     2.834359
 C     2.067130    -1.934152     2.336078
 C     2.276649    -3.081743     3.144281
 C     3.193191    -1.237865     1.778849
 C     3.547572    -3.562579     3.397852
 H     1.403501    -3.586891     3.569160
 C     4.490547    -1.741623     2.077115
 C     4.656285    -2.874217     2.855460
 H     3.695625    -4.451121     4.014794
 H     5.345164    -1.204475     1.660923
 H     5.667110    -3.240903     3.057353
 O     2.777553     1.257044    -1.208918
 C     3.511527     0.703633    -2.090148
 C     3.444527    -0.661426    -2.423395
 C     4.489678     1.613511    -2.789458
 C     2.521069    -1.535177    -1.817006
 H     4.118988    -1.052285    -3.184371
 H     5.188795     2.025431    -2.043333
 H     5.058862     1.104865    -3.578903
 H     3.945793     2.470340    -3.218206
 O     1.688763    -1.174824    -0.925278
 C     2.468903    -2.988717    -2.215684
 H     2.692775    -3.608465    -1.332120
 H     1.442945    -3.239452    -2.528881
 H     3.173247    -3.236901    -3.020807
 75
Spassky 114 E=-2157.4165
 O     3.051385    -0.340931     1.077982
 C     0.660923    -1.551620     2.122074
 N     0.326616    -0.504801     1.418422
 C    -0.999625    -0.002374     1.624469
 C    -1.986511    -0.092822     0.646333
 C    -1.265621     0.617980     2.876559
 C    -1.724262    -0.735795    -0.680387
 C    -3.274389     0.504137     0.906344
 C    -2.500674     1.150045     3.152633
 H    -0.455275     0.677647     3.605387
 C    -2.411480    -1.926709    -1.097134
 C    -0.835296    -0.125946    -1.561561
 C    -4.314412     0.537312    -0.069138
 C    -3.533728     1.119073     2.178396
 H    -2.694024     1.622820     4.119089
 C    -3.265137    -2.663704    -0.225419
 C    -2.229400    -2.416270    -2.435903
 C    -0.673383    -0.603318    -2.888502
 N    -0.047428     0.950516    -1.076751
 C    -5.535097     1.120789     0.202151
 H    -4.136920     0.099631    -1.051305
 C    -4.806615     1.703355     2.430291
 C    -3.904144    -3.809921    -0.651446
 H    -3.405950    -2.313361     0.798168
 C    -2.911429    -3.596063    -2.846081
 C    -1.365665    -1.710829    -3.318542
 H     0.026092    -0.085596    -3.548379
 C    -0.294438     2.156769    -1.483102
 H    -6.310339     1.134999    -0.568248
 C    -5.791566     1.704213     1.466703
 H    -4.985203     2.161794     3.406850
 C    -3.732444    -4.281352    -1.976471
 H    -4.547854    -4.360312     0.039536
 H    -2.765929    -3.954255    -3.869091
 H    -1.242643    -2.074769    -4.342319
 H    -1.043899     2.308148    -2.279067
 C     0.285849     3.342186    -0.910668
 H    -6.763961     2.159208     1.671071
 H    -4.247466    -5.188163    -2.303227
 C     0.043942     4.603213    -1.504193
 C     0.979800     3.259348     0.341519
 H    -0.504316     4.641308    -2.450933
 C     0.484006     5.772845    -0.906801
 O     1.188367     2.115121     0.929738
 C     1.388816     4.473992     0.948932
 H     0.302564     6.741599    -1.376899
 C     1.155445     5.693870     0.331179
 H     1.906311     4.410562     1.908281
 H     1.497807     6.612703     0.816380
Al     1.655588     0.500585     0.218473
 H    -0.132520    -2.045266     2.704872
 C     1.968351    -2.121957     2.253340
 C     2.115570    -3.330151     2.982741
 C     3.129606    -1.447163     1.747020
 C     3.359962    -3.888740     3.207030
 H     1.215759    -3.819345     3.368688
 C     4.398704    -2.034263     2.010132
 C     4.503907    -3.222664     2.712440
 H     3.460811    -4.822466     3.763773
 H     5.281046    -1.515034     1.630711
 H     5.494197    -3.652173     2.890721
 O     2.853226     1.372279    -0.961957
 C     3.598900     0.900148    -1.883084
 C     3.522244    -0.419054    -2.358514
 C     4.604455     1.863623    -2.460914
 C     2.577001    -1.343141    -1.865150
 H     4.211548    -0.736998    -3.139932
 H     5.289909     2.187320    -1.660580
 H     5.186457     1.430643    -3.285250
 H     4.080588     2.767150    -2.811808
 O     1.724361    -1.066327    -0.966681
 C     2.535573    -2.750946    -2.406827
 H     2.763171    -3.453053    -1.588054
 H     1.512870    -2.978385    -2.746428
 H     3.245073    -2.913685    -3.229218
   75
Spassky 124 E=-2157.4067
 O     3.017336    -0.554779     1.149111
 C     0.518324    -1.673483     2.019837
 N     0.288316    -0.537947     1.420365
 C    -1.021640     0.019071     1.610130
 C    -1.998851    -0.039197     0.621392
 C    -1.276096     0.647770     2.859218
 C    -1.737314    -0.675742    -0.708849
 C    -3.270457     0.596444     0.870800
 C    -2.495729     1.219860     3.123568
 H    -0.471567     0.677601     3.596188
 C    -2.444423    -1.847460    -1.143180
 C    -0.830270    -0.069506    -1.576725
 C    -4.300741     0.659598    -0.113107
 C    -3.521163     1.219517     2.140529
 H    -2.683093     1.698473     4.088317
 C    -3.320545    -2.575599    -0.285982
 C    -2.261009    -2.327729    -2.485286
 C    -0.671548    -0.536279    -2.908708
 N    -0.033781     0.983885    -1.072265
 C    -5.506113     1.278609     0.148206
 H    -4.127789     0.215816    -1.093351
 C    -4.778192     1.841401     2.381735
 C    -3.976989    -3.705791    -0.727901
 H    -3.464994    -2.230554     0.739037
 C    -2.960866    -3.491101    -2.911762
 C    -1.379177    -1.627985    -3.354278
 H     0.038135    -0.022491    -3.560810
 C    -0.202960     2.192470    -1.497462
 H    -6.274627     1.314736    -0.628195
 C    -5.755051     1.870376     1.410277
 H    -4.951184     2.305675     3.356565
 C    -3.801831    -4.169059    -2.055491
 H    -4.637921    -4.249506    -0.047929
 H    -2.813399    -3.842557    -3.936856
 H    -1.256088    -1.982941    -4.381276
 H    -0.903958     2.383176    -2.330144
 C     0.408975     3.349994    -0.890153
 H    -6.715138     2.354129     1.606743
 H    -4.330723    -5.063137    -2.394927
 C     0.271836     4.620633    -1.492461
 C     1.024707     3.230809     0.397458
 H    -0.219748     4.688739    -2.468239
 C     0.742340     5.765657    -0.867716
 O     1.128268     2.071996     0.994922
 C     1.467398     4.418139     1.030039
 H     0.641163     6.742530    -1.345259
 C     1.337430     5.650800     0.404168
 H     1.925249     4.326588     2.017110
 H     1.702428     6.549007     0.910943
Al     1.708911     0.473750     0.357980
 H    -0.332376    -2.165995     2.515919
 C     1.777312    -2.346338     2.137840
 C     1.815121    -3.621865     2.757766
 C     2.997555    -1.717188     1.723402
 C     3.009912    -4.286650     2.962272
 H     0.871316    -4.076723     3.074115
 C     4.213411    -2.414657     1.962917
 C     4.212599    -3.664789     2.558775
 H     3.027316    -5.271061     3.434029
 H     5.141435    -1.930344     1.652727
 H     5.164126    -4.179237     2.722425
 O     2.994426     1.383591    -0.677718
 C     3.763499     0.965219    -1.608547
 C     3.648493    -0.293540    -2.215874
 C     4.836657     1.930556    -2.042063
 C     2.633004    -1.209282    -1.863000
 H     4.358926    -0.568396    -2.994745
 H     5.482991     2.159893    -1.179133
 H     5.451325     1.543546    -2.865499
 H     4.367449     2.880233    -2.345707
 O     1.750648    -0.974917    -0.983061
 C     2.554870    -2.554948    -2.542199
 H     2.740862    -3.341705    -1.792540
 H     1.533550    -2.712729    -2.922054
 H     3.278469    -2.662628    -3.361430
   75
Spassky 134 E=-2157.3952
 O    -2.868269    -1.042000    -1.439595
 C    -0.119040    -1.823759    -1.695996
 N    -0.184773    -0.572067    -1.339797
 C     1.017915     0.194694    -1.542304
 C     2.044878     0.251124    -0.605346
 C     1.111129     0.886448    -2.779799
 C     1.927992    -0.393885     0.742173
 C     3.207462     1.051539    -0.908758
 C     2.226218     1.623148    -3.092570
 H     0.272561     0.818596    -3.474965
 C     2.748942    -1.494504     1.145683
 C     1.030601     0.171121     1.656859
 C     4.278463     1.223084     0.017048
 C     3.302475     1.728993    -2.171447
 H     2.291286     2.145244    -4.050736
 C     3.647025    -2.150695     0.251726
 C     2.665469    -1.982600     2.496281
 C     0.977073    -0.302014     2.998544
 N     0.146306     1.128099     1.174802
 C     5.380577     1.993179    -0.294652
 H     4.221114     0.739404     0.992109
 C     4.455768     2.508386    -2.465869
 C     4.409640    -3.223620     0.664080
 H     3.725147    -1.791155    -0.775943
 C     3.471710    -3.087233     2.889279
 C     1.776163    -1.345902     3.404823
 H     0.274300     0.168549     3.690002
 C     0.018198     2.326410     1.604165
 H     6.184202     2.108074     0.437333
 C     5.478307     2.638483    -1.551080
 H     4.510773     3.011876    -3.435040
 C     4.326214    -3.698938     1.996997
 H     5.086584    -3.711199    -0.042372
 H     3.398514    -3.446268     3.919851
 H     1.727913    -1.706655     4.436228
 H     0.620874     2.697574     2.458680
 C    -0.860658     3.301343     0.971461
 H     6.357640     3.242816    -1.787783
 H     4.938701    -4.547244     2.312468
 C    -1.001502     4.575133     1.562229
 C    -1.501886     3.031721    -0.281454
 H    -0.490032     4.767567     2.510899
 C    -1.759748     5.575772     0.968022
 O    -1.368933     1.874401    -0.898763
 C    -2.253318     4.070177    -0.876385
 H    -1.860542     6.553818     1.443581
 C    -2.383303     5.311438    -0.262941
 H    -2.734540     3.859206    -1.833667
 H    -2.978581     6.090113    -0.748651
Al    -1.899134     0.213140    -0.541180
 H     0.865653    -2.220165    -1.987270
 C    -1.219527    -2.738577    -1.814536
 C    -0.954771    -4.092797    -2.139375
 C    -2.572823    -2.274610    -1.744858
 C    -1.982169    -4.987530    -2.380636
 H     0.087176    -4.421856    -2.197855
 C    -3.607341    -3.204228    -2.026822
 C    -3.314649    -4.525475    -2.326396
 H    -1.767796    -6.030584    -2.621554
 H    -4.636713    -2.842713    -1.985702
 H    -4.133968    -5.222057    -2.526601
 O    -3.507546     0.929988     0.179575
 C    -4.256477     0.471922     1.101244
 C    -3.897107    -0.611886     1.925349
 C    -5.579617     1.168947     1.281298
 C    -2.647110    -1.243028     1.819857
 H    -4.597909    -0.953146     2.686180
 H    -6.162140     1.077786     0.349986
 H    -6.164301     0.764458     2.117937
 H    -5.401029     2.244464     1.439690
 O    -1.748695    -0.902779     0.975866
 C    -2.290414    -2.396082     2.720644
 H    -2.167986    -3.301670     2.103473
 H    -1.315332    -2.203817     3.194050
 H    -3.050579    -2.585133     3.490067
   75
Spassky 139 E=-2157.3940
 O    -2.736369    -1.269364    -1.561893
 C     0.068447    -1.845770    -1.538860
 N    -0.128468    -0.578979    -1.306038
 C     1.011610     0.275705    -1.518323
 C     2.059943     0.383340    -0.609174
 C     1.024341     0.993286    -2.744146
 C     2.007961    -0.269635     0.738635
 C     3.162374     1.256791    -0.932424
 C     2.082962     1.801568    -3.076026
 H     0.173512     0.882480    -3.418523
 C     2.886031    -1.329712     1.124993
 C     1.100241     0.255434     1.669747
 C     4.247755     1.478609    -0.034477
 C     3.179207     1.957008    -2.185986
 H     2.087365     2.341507    -4.026463
 C     3.803523    -1.936987     0.215751
 C     2.842664    -1.828871     2.473833
 C     1.087169    -0.228304     3.010103
 N     0.174548     1.168451     1.199046
 C     5.293143     2.316780    -0.365312
 H     4.247095     0.977667     0.933571
 C     4.275446     2.807497    -2.500731
 C     4.620791    -2.975342     0.611919
 H     3.853739    -1.565820    -0.809742
 C     3.704294    -2.897004     2.849173
 C     1.935768    -1.239795     3.397320
 H     0.376008     0.207664     3.715685
 C    -0.095847     2.325932     1.664219
 H     6.110246     2.468449     0.344741
 C     5.315324     2.984513    -1.613644
 H     4.272086     3.327582    -3.462697
 C     4.575692    -3.462491     1.942515
 H     5.312317    -3.425300    -0.105334
 H     3.661255    -3.265307     3.878196
 H     1.915944    -1.610886     4.426003
 H     0.436405     2.734753     2.549238
 C    -1.069342     3.218677     1.041261
 H     6.150320     3.643035    -1.865899
 H     5.231443    -4.282692     2.245033
 C    -1.331664     4.461016     1.656483
 C    -1.707969     2.904746    -0.203552
 H    -0.824785     4.689668     2.599569
 C    -2.202135     5.388104     1.096490
 O    -1.475348     1.774828    -0.846836
 C    -2.580436     3.866429    -0.760005
 H    -2.392031     6.342588     1.592303
 C    -2.824476     5.079299    -0.123480
 H    -3.061359     3.620236    -1.708873
 H    -3.509073     5.798306    -0.582772
Al    -1.950197     0.080987    -0.628443
 H     1.099719    -2.176181    -1.734824
 C    -0.945312    -2.857700    -1.645597
 C    -0.556003    -4.208805    -1.822898
 C    -2.328315    -2.498173    -1.732867
 C    -1.491556    -5.198044    -2.070429
 H     0.507578    -4.458588    -1.762535
 C    -3.263704    -3.523728    -2.024234
 C    -2.851914    -4.838824    -2.177294
 H    -1.182628    -6.237657    -2.195998
 H    -4.315072    -3.241348    -2.106949
 H    -3.597498    -5.611380    -2.386515
 O    -3.693252     0.671392    -0.119479
 C    -4.448618     0.232996     0.803342
 C    -4.032617    -0.716723     1.760734
 C    -5.845441     0.795744     0.838050
 C    -2.723908    -1.218131     1.794261
 H    -4.743442    -1.051967     2.514853
 H    -6.352944     0.555135    -0.110321
 H    -6.439637     0.411675     1.677516
 H    -5.787513     1.894280     0.898160
 O    -1.804399    -0.871564     0.970348
 C    -2.313729    -2.228281     2.832138
 H    -2.047017    -3.170021     2.324326
 H    -1.403002    -1.879750     3.343074
 H    -3.104284    -2.426522     3.567704
   75
Spassky 144 E=-2157.3940
 O    -2.051027     1.758483    -0.498119
 C    -0.061356     1.983670     1.620053
 N    -0.041852     0.753407     1.171559
 C     1.036765    -0.098284     1.566789
 C     2.069259    -0.347839     0.665098
 C     1.000876    -0.716983     2.843172
 C     2.067925     0.343649    -0.663779
 C     3.090532    -1.294271     1.026182
 C     1.997639    -1.587236     3.217976
 H     0.162768    -0.495920     3.506991
 C     3.089939     1.288518    -1.027094
 C     1.032404     0.096655    -1.562702
 C     4.135592    -1.674304     0.134051
 C     3.056285    -1.908109     2.325525
 H     1.973353    -2.060307     4.203109
 C     4.138280     1.665951    -0.137689
 C     3.053183     1.903447    -2.325836
 C     0.994117     0.716586    -2.838463
 N    -0.046563    -0.754309    -1.166471
 C     5.098325    -2.588473     0.509256
 H     4.167373    -1.235616    -0.863837
 C     4.070719    -2.840401     2.683360
 C     5.101700     2.578552    -0.514967
 H     4.172148     1.226524     0.859798
 C     4.068355     2.834067    -2.685889
 C     1.991331     1.585328    -3.215451
 H     0.153629     0.497732    -3.499987
 C    -0.069720    -1.982276    -1.621126
 H     5.886137    -2.865379    -0.195900
 C     5.073305    -3.174209     1.798970
 H     4.033644    -3.295608     3.676838
 C     5.074135     3.165295    -1.804156
 H     5.892038     2.853415     0.188162
 H     4.029264     3.290096    -3.678914
 H     1.965008     2.059313    -4.200092
 H     0.709679    -2.261163    -2.347148
 C    -0.965008    -3.023470    -1.238387
 H     5.843850    -3.894233     2.085332
 H     5.845241     3.884051    -2.092194
 C    -0.854810    -4.277772    -1.901595
 C    -1.902021    -2.866399    -0.150447
 H    -0.129153    -4.372873    -2.715552
 C    -1.635835    -5.356168    -1.542389
 O    -2.059934    -1.760716     0.495224
 C    -2.680821    -4.009542     0.204287
 H    -1.545733    -6.310846    -2.064266
 C    -2.553945    -5.205797    -0.474345
 H    -3.387126    -3.892333     1.028540
 H    -3.174889    -6.056700    -0.178308
 H     0.719777     2.264303     2.343559
 C    -0.954652     3.025051     1.232825
 C    -0.842343     4.281580     1.891361
 C    -1.890735     2.866163     0.144058
 C    -1.620372     5.360502     1.527204
 H    -0.117457     4.378021     2.705840
 C    -2.665880     4.010010    -0.216125
 C    -2.537184     5.208433     0.458364
 H    -1.528726     6.316894     2.045656
 H    -3.371250     3.891632    -1.041001
 H    -3.155689     6.059711     0.158313
Al    -1.467780    -0.000204     0.005929
 O    -2.800598    -0.353650    -1.406796
 C    -4.054300    -0.291536    -1.217277
 C    -4.688864     0.007282     0.009424
 C    -4.907223    -0.571686    -2.435303
 C    -4.047148     0.301879     1.232306
 H    -5.778889     0.010031     0.012154
 H    -4.631708    -1.553849    -2.851759
 H    -5.984119    -0.556084    -2.220519
 H    -4.682526     0.178897    -3.210966
 O    -2.791294     0.357630     1.416304
 C    -4.891599     0.585541     2.455158
 H    -4.666276    -0.166625     3.229117
 H    -4.608887     1.566069     2.870682
 H    -5.969723     0.575397     2.246363
   75
Spassky 154 E=-2157.40908
 O    -1.868348    -1.599533     0.439281
 C    -0.384218    -1.625300    -1.970738
 N    -0.167665    -0.566898    -1.258880
 C     1.017278     0.177355    -1.486533
 C     2.034016     0.137790    -0.527854
 C     1.143057     0.978008    -2.652867
 C     1.880247    -0.735723     0.683471
 C     3.199468     0.959193    -0.715744
 C     2.271307     1.734478    -2.862994
 H     0.315694     0.989582    -3.364607
 C     2.720927    -1.883056     0.901175
 C     0.859675    -0.477194     1.597752
 C     4.246345     1.038366     0.249636
 C     3.321587     1.755941    -1.905714
 H     2.363656     2.347548    -3.763516
 C     3.734926    -2.276823    -0.020161
 C     2.525819    -2.689987     2.074596
 C     0.652307    -1.290897     2.738891
 N    -0.043445     0.591494     1.314540
 C     5.351500     1.838491     0.044047
 H     4.165152     0.455377     1.167882
 C     4.478952     2.563291    -2.090284
 C     4.524188    -3.383840     0.215278
 H     3.880921    -1.691626    -0.928664
 C     3.364739    -3.818869     2.291703
 C     1.481561    -2.359716     2.981457
 H    -0.174621    -1.049913     3.409010
 C     0.337362     1.811822     1.567635
 H     6.137132     1.881868     0.802862
 C     5.476826     2.605256    -1.140558
 H     4.557716     3.160026    -3.003299
 C     4.345970    -4.160593     1.386223
 H     5.291844    -3.665823    -0.509905
 H     3.207906    -4.419405     3.191998
 H     1.333663    -2.982559     3.867537
 H     1.226952     1.950747     2.202117
 C    -0.245816     3.000322     1.012052
 H     6.358935     3.231900    -1.293898
 H     4.980184    -5.032803     1.563432
 C     0.133201     4.265435     1.527927
 C    -1.045544     2.922873    -0.183805
 H     0.761607     4.297414     2.423378
 C    -0.273016     5.440767     0.923372
 O    -1.398871     1.787850    -0.714016
 C    -1.408715     4.149144    -0.806153
 H     0.013194     6.409421     1.337918
 C    -1.044823     5.367270    -0.257433
 H    -1.999625     4.090190    -1.722456
 H    -1.358252     6.291318    -0.752308
Al    -1.699058     0.218628     0.244579
 H     0.295587    -1.860958    -2.808839
 C    -1.412271    -2.593436    -1.686305
 C    -1.650775    -3.659609    -2.582303
 C    -2.077349    -2.557884    -0.417955
 C    -2.537883    -4.677550    -2.268120
 H    -1.115532    -3.671469    -3.537203
 C    -2.953111    -3.630275    -0.105653
 C    -3.182306    -4.653776    -1.014742
 H    -2.723790    -5.492254    -2.971098
 H    -3.447539    -3.613625     0.867985
 H    -3.874451    -5.458772    -0.750141
 O    -3.268754     0.087309    -0.897396
 C    -4.479578     0.290179    -0.601187
 C    -4.911191     0.725771     0.677503
 C    -5.486980     0.045327    -1.697635
 C    -4.025410     0.971637     1.729725
 H    -5.976227     0.882017     0.844555
 H    -5.397575    -0.998608    -2.038367
 H    -6.520126     0.239532    -1.380623
 H    -5.242078     0.684899    -2.560833
 O    -2.750255     0.821898     1.654164
 C    -4.532557     1.449060     3.065227
 H    -4.231603     0.730171     3.844687
 H    -4.048629     2.407758     3.312955
 H    -5.623039     1.574030     3.086415
   75
Spassky 164 E=-2157.41761
 O     1.888522     1.766741     0.546567
 C     0.193774     1.801697    -1.765117
 N     0.161709     0.630839    -1.194322
 C    -0.932357    -0.235053    -1.498259
 C    -1.986488    -0.332602    -0.589452
 C    -0.904781    -1.011393    -2.684788
 C    -1.974367     0.509951     0.651275
 C    -3.039636    -1.277041    -0.849718
 C    -1.929832    -1.883284    -2.966560
 H    -0.048218    -0.908906    -3.353196
 C    -2.952771     1.538466     0.881163
 C    -0.959730     0.330247     1.590861
 C    -4.111060    -1.503271     0.063617
 C    -3.013415    -2.048977    -2.061658
 H    -1.910233    -2.477750    -3.883759
 C    -3.975877     1.849091    -0.061844
 C    -2.894386     2.309753     2.092716
 C    -0.893514     1.106984     2.774384
 N     0.073044    -0.611572     1.297019
 C    -5.104872    -2.419694    -0.212574
 H    -4.139246    -0.942720     0.998783
 C    -4.059675    -2.978892    -2.319603
 C    -4.898040     2.844805     0.186558
 H    -4.023300     1.289263    -0.996644
 C    -3.867698     3.323035     2.321214
 C    -1.851339     2.061250     3.026174
 H    -0.067211     0.934866     3.466375
 C    -0.076513    -1.850562     1.676448
 H    -5.912583    -2.576112     0.507069
 C    -5.086847    -3.161648    -1.419186
 H    -4.027528    -3.555347    -3.248255
 C    -4.851665     3.586062     1.392937
 H    -5.670057     3.065514    -0.555012
 H    -3.813566     3.898266     3.249601
 H    -1.808000     2.656228     3.942150
 H    -0.898476    -2.075441     2.374708
 C     0.680539    -2.971279     1.204641
 H    -5.882151    -3.881401    -1.628370
 H    -5.590355     4.369475     1.579817
 C     0.497411    -4.231532     1.832407
 C     1.483893    -2.873662     0.010450
 H    -0.132260    -4.281376     2.726284
 C     1.092080    -5.376885     1.339639
 O     1.681495    -1.756383    -0.616934
 C     2.051003    -4.080746    -0.490871
 H     0.952791    -6.337914     1.838686
 C     1.869859    -5.286503     0.162382
 H     2.648320    -4.009982    -1.402165
 H     2.335487    -6.189561    -0.243594
Al     1.593614    -0.030977     0.123752
 H    -0.551357     2.014053    -2.548881
 C     1.066501     2.879633    -1.411604
 C     1.051509     4.065396    -2.189480
 C     1.843629     2.821615    -0.202852
 C     1.788025     5.176031    -1.822254
 H     0.438936     4.087088    -3.096386
 C     2.566981     3.992009     0.164003
 C     2.544829     5.125890    -0.629606
 H     1.777166     6.080969    -2.433058
 H     3.148963     3.953454     1.087097
 H     3.123523     6.002917    -0.324439
 O     3.029324     0.279974    -1.173891
 C     4.271417     0.136197    -0.983840
 C     4.848973    -0.281784     0.238782
 C     5.161783     0.445920    -2.164692
 C     4.104438    -0.577816     1.390337
 H     5.933518    -0.372610     0.290908
 H     4.984276     1.485270    -2.484831
 H     6.229070     0.309717    -1.945150
 H     4.877371    -0.201748    -3.009713
 O     2.830154    -0.514221     1.470838
 C     4.806674    -1.008184     2.654608
 H     4.560321    -0.300234     3.462751
 H     4.420543    -1.992696     2.964644
 H     5.897312    -1.063681     2.540451
   75
Spassky 174 E=-2157.4224
 O    -1.741735    -1.752895     0.598164
 C    -0.108922    -1.801352    -1.754689
 N    -0.150551    -0.602037    -1.249948
 C     0.925320     0.292582    -1.532136
 C     1.962629     0.398749    -0.605018
 C     0.892205     1.091529    -2.702724
 C     1.952984    -0.467574     0.619990
 C     2.994187     1.374966    -0.831568
 C     1.898227     1.994946    -2.952094
 H     0.048434     0.979513    -3.385663
 C     2.953364    -1.477145     0.840105
 C     0.924618    -0.329838     1.552550
 C     4.046468     1.610147     0.101403
 C     2.964521     2.170048    -2.028424
 H     1.876506     2.606737    -3.857781
 C     3.993527    -1.744123    -0.097792
 C     2.902532    -2.273331     2.035570
 C     0.868311    -1.130544     2.720677
 N    -0.122750     0.599358     1.272927
 C     5.019941     2.557121    -0.142339
 H     4.075754     1.031753     1.025645
 C     3.989770     3.131555    -2.252759
 C     4.937178    -2.722152     0.140358
 H     4.037292    -1.164884    -1.020903
 C     3.897460    -3.267593     2.253952
 C     1.845631    -2.066803     2.963578
 H     0.031530    -0.992247     3.407408
 C    -0.016569     1.813890     1.731602
 H     5.813263     2.719781     0.591794
 C     4.999320     3.322418    -1.334226
 H     3.955712     3.725531    -3.170251
 C     4.896750    -3.488617     1.331013
 H     5.721899    -2.908888    -0.597254
 H     3.848074    -3.862130     3.170390
 H     1.807743    -2.680064     3.867711
 H     0.777935     2.020449     2.466905
 C    -0.789552     2.939161     1.294680
 H     5.778483     4.066445    -1.517761
 H     5.652349    -4.257625     1.510067
 C    -0.668930     4.171994     1.985217
 C    -1.539272     2.872594     0.066877
 H    -0.076936     4.199108     2.905477
 C    -1.278113     5.321686     1.518079
 O    -1.669889     1.775765    -0.612929
 C    -2.122022     4.082300    -0.406269
 H    -1.188241     6.262935     2.064049
 C    -2.003413     5.262823     0.306752
 H    -2.678543     4.036703    -1.344640
 H    -2.478577     6.169922    -0.078645
Al    -1.626652     0.022006     0.029897
 H     0.662720    -2.018720    -2.511130
 C    -0.929026    -2.903221    -1.344738
 C    -0.872287    -4.118993    -2.071759
 C    -1.669195    -2.835355    -0.112481
 C    -1.535958    -5.250675    -1.634893
 H    -0.286111    -4.148149    -2.995717
 C    -2.311151    -4.026970     0.328119
 C    -2.253642    -5.191027    -0.419326
 H    -1.494697    -6.178870    -2.208381
 H    -2.861962    -3.981234     1.269851
 H    -2.772264    -6.084111    -0.057967
 O    -2.979973    -0.367857    -1.271622
 C    -4.241327    -0.300341    -1.131599
 C    -4.888865     0.091991     0.057600
 C    -5.055343    -0.678693    -2.344836
 C    -4.199665     0.455855     1.229035
 H    -5.978013     0.114599     0.070288
 H    -4.791006    -1.704238    -2.649219
 H    -6.137632    -0.616757    -2.170571
 H    -4.781822    -0.016715    -3.182443
 O    -2.930883     0.470201     1.342644
 C    -4.967164     0.866350     2.461470
 H    -4.701423     0.192608     3.292232
 H    -4.653247     1.879630     2.759879
 H    -6.054957     0.849722     2.313321
18
RR-LA-ax E=-534.5375059
 O    -2.521088    -0.600215    -0.134337
 C    -1.338186    -0.422949    -0.039946
 C    -0.711073     0.918732    -0.411911
 C     0.850548    -1.155414     0.731250
 C     1.507176    -0.007080    -0.031552
 O     0.704799     0.876285    -0.648865
 O    -0.521198    -1.401586     0.384343
 O     2.701285     0.096314    -0.086368
 H     1.390009    -2.059350     0.412350
 H    -1.153053     1.184185    -1.383525
 C    -1.057292     2.006738     0.603076
 H    -2.149810     2.095606     0.686311
 H    -0.641415     2.968218     0.269368
 H    -0.647399     1.776285     1.598596
 C     1.005781    -0.993699     2.242386
 H     0.576697    -1.867799     2.752838
 H     2.072913    -0.916420     2.494684
 H     0.492918    -0.090366     2.607219

18
RR-LA-eq E=-534.5408907
 O     2.153636    -1.114335    -0.429692
 C     1.057357    -0.744176    -0.117209
 C     0.743698     0.655775     0.417978
 C    -1.278040    -1.129027     0.323501
 C    -1.579375     0.308244    -0.110226
 O    -0.510018     1.129942    -0.110401
 O    -0.010856    -1.562368    -0.207710
 O    -2.667744     0.702374    -0.421053
 C     1.815441     1.669634     0.074825
 H     2.780831     1.339280     0.480762
 H     1.554910     2.649041     0.499846
 H     1.913837     1.766499    -1.015885
 H     0.645612     0.569633     1.518403
 H    -1.208128    -1.127935     1.429431
 C    -2.339740    -2.112441    -0.123804
 H    -2.088983    -3.121885     0.231074
 H    -3.315440    -1.813418     0.281807
 H    -2.410358    -2.124936    -1.220883
  107
Fej-FF-delta E=-2251.75752
Al     0.000043     0.334943    -0.000103
 O     1.587379     0.133042    -1.089716
 C     2.338917     1.707205     1.080474
 N     1.091657     1.879986     0.720003
 N    -1.091573     1.879877    -0.720485
 C    -2.338839     1.707022    -1.080891
 C    -3.150756     0.610411    -0.653419
 C    -4.428422     0.392478    -1.230178
 C    -2.786360     0.013130     0.611666
 H    -4.635653     0.869145    -2.189965
 C    -5.379364    -0.384827    -0.598731
 O    -1.587250     0.133388     1.089652
 C    -3.834557    -0.658954     1.347391
 C    -5.046946    -0.863376     0.701330
 H    -5.816183    -1.421718     1.233398
 C     3.150855     0.610517     0.653256
 C     4.428532     0.392773     1.230069
 C     2.786476     0.012900    -0.611674
 C     5.379497    -0.384667     0.598827
 H     4.635751     0.869697     2.189730
 C     3.834668    -0.659423    -1.347190
 C     5.047072    -0.863614    -0.701087
 H     5.816314    -1.422105    -1.232992
 C     0.724285     3.226735     0.247531
 C    -0.724196     3.226701    -0.248244
 C     0.939611     4.437799     1.164262
 H     1.357768     3.392493    -0.645325
 C     0.681061     5.723427     0.356867
 H     0.258746     4.370625     2.030830
 H     1.965486     4.458398     1.565248
 C    -0.680960     5.723372    -0.357982
 H     0.758002     6.604846     1.014413
 H     1.482872     5.830210    -0.395749
 C    -0.939511     4.437617    -1.165174
 H    -1.482772     5.830275     0.394616
 H    -0.757899     6.604689    -1.015666
 H    -1.965383     4.458152    -1.566171
 H    -0.258638     4.370301    -2.031725
 C     6.759878    -0.707341     1.200309
 C     6.913800    -2.240219     1.336898
 H     6.827102    -2.749970     0.364870
 H     7.899819    -2.495917     1.759752
 H     6.139969    -2.655565     2.002170
 C     7.877440    -0.162054     0.280906
 H     8.870940    -0.390115     0.701762
 H     7.836485    -0.604228    -0.726317
 H     7.797436     0.931085     0.169578
 C    -6.759719    -0.707730    -1.200152
 C    -6.913536    -2.240651    -1.336384
 H    -6.826813    -2.750170    -0.364236
 H    -7.899533    -2.496512    -1.759192
 H    -6.139669    -2.656101    -2.001550
 C    -6.940126    -0.082385    -2.594854
 H    -6.879696     1.016962    -2.562650
 H    -6.183067    -0.445271    -3.307692
 H    -7.930197    -0.346348    -2.999095
 C     3.606321    -1.124683    -2.802558
 C     3.236730     0.102051    -3.671636
 H     4.053991     0.841855    -3.671611
 H     3.064445    -0.209414    -4.715619
 H     2.324379     0.587421    -3.301496
 C     2.469882    -2.169072    -2.876509
 H     2.704223    -3.051448    -2.259430
 H     1.525135    -1.740472    -2.525278
 H     2.337682    -2.509479    -3.917560
 C    -3.606273    -1.123621     2.802963
 C    -2.469807    -2.167939     2.877486
 H    -1.525005    -1.739405     2.526324
 H    -2.337816    -2.507989     3.918679
 H    -2.703967    -3.050528     2.260646
 C    -3.236762     0.103505     3.671522
 H    -3.064512    -0.207494     4.715651
 H    -2.324402     0.588733     3.301213
 H    -4.054040     0.843291     3.671137
 H    -1.357678     3.392614     0.644584
 H     2.876070     2.547309     1.553723
 H    -2.876017     2.547037    -1.554274
 C    -7.877332    -0.162307    -0.280894
 H    -7.797393     0.930861    -0.169800
 H    -7.836382    -0.604261     0.726426
 H    -8.870808    -0.390514    -0.701726
 C    -4.869288    -1.763735     3.411011
 H    -5.170109    -2.679661     2.877718
 H    -5.726468    -1.071856     3.417521
 H    -4.666469    -2.046552     4.455981
 C     6.940260    -0.081658     2.594864
 H     6.183221    -0.444416     3.307790
 H     6.879775     1.017679     2.562403
 H     7.930346    -0.345475     2.999162
 C     4.869308    -1.765035    -3.410412
 H     5.170165    -2.680746    -2.876772
 H     5.726482    -1.073150    -3.417243
 H     4.666438    -2.048275    -4.455257
 O    -0.731624    -0.974702    -1.169745
 C    -0.677601    -2.240527    -1.040867
 C    -0.000556    -2.905011     0.000284
 C    -1.400126    -3.033227    -2.100869
 C     0.676918    -2.240534     1.041166
 H    -0.000830    -3.994349     0.000458
 H    -0.994605    -2.767810    -3.090265
 H    -1.318894    -4.117944    -1.952173
 H    -2.462833    -2.741387    -2.101311
 O     0.731569    -0.974699     1.169658
 C     1.399332    -3.033266     2.101221
 H     2.462428    -2.742816     2.100435
 H     0.995076    -2.766468     3.090753
 H     1.316612    -4.118003     1.953496
  107
Fej-FF-lambda E=-2251.79374
Al    -0.000021     0.105603    -0.000005
 O    -1.592104     0.027137    -1.040848
 C    -2.213905     1.619320     1.183933
 N    -0.949782     1.664421     0.879746
 N     0.949770     1.664384    -0.879776
 C     2.213889     1.619263    -1.183970
 C     3.133016     0.638031    -0.676819
 C     4.435280     0.553691    -1.227950
 C     2.806803    -0.000657     0.571071
 H     4.615259     1.065513    -2.175357
 C     5.446691    -0.139909    -0.589139
 O     1.592082     0.027095     1.040830
 C     3.888193    -0.613354     1.304523
 C     5.131689    -0.685544     0.685205
 H     5.935721    -1.188869     1.220855
 C    -3.133041     0.638094     0.676790
 C    -4.435312     0.553769     1.227908
 C    -2.806825    -0.000613    -0.571089
 C    -5.446721    -0.139832     0.589096
 H    -4.615297     1.065600     2.175311
 C    -3.888198    -0.613351    -1.304526
 C    -5.131702    -0.685519    -0.685223
 H    -5.935717    -1.188895    -1.220848
 C    -0.234613     2.935729     0.751083
 C     0.234617     2.935708    -0.751141
 C    -1.008411     4.210285     1.096333
 C    -6.866228    -0.305844     1.163167
 C    -7.176269    -1.810616     1.340420
 H    -7.113642    -2.356525     0.386462
 H    -8.194144    -1.954757     1.739949
 H    -6.465720    -2.278895     2.040204
 C    -7.901392     0.318285     0.198550
 H    -8.923054     0.200446     0.596828
 H    -7.877818    -0.155375    -0.794803
 H    -7.711497     1.394617     0.059693
 C     6.866208    -0.305887    -1.163189
 C     7.176116    -1.810632    -1.340912
 H     7.113444    -2.356837    -0.387127
 H     8.193979    -1.954735    -1.740484
 H     6.465530    -2.278629    -2.040846
 C     7.016414     0.379939    -2.532944
 H     6.841211     1.465545    -2.468962
 H     6.319886    -0.035552    -3.278084
 H     8.038573     0.233186    -2.916511
 C    -3.665726    -1.165446    -2.730085
 C    -3.164155    -0.023955    -3.647707
 H    -3.909756     0.786138    -3.706603
 H    -2.997967    -0.403363    -4.670011
 H    -2.220252     0.395535    -3.276721
 C    -2.627977    -2.310064    -2.710618
 H    -2.972129    -3.141028    -2.073691
 H    -1.665134    -1.956184    -2.327078
 H    -2.478657    -2.705104    -3.729862
 C     3.665782    -1.165337     2.730137
 C     2.627936    -2.309864     2.710841
 H     1.665094    -1.955929     2.327353
 H     2.478664    -2.704815     3.730127
 H     2.971960    -3.140907     2.073948
 C     3.164398    -0.023738     3.647729
 H     2.998277    -0.403060     4.670076
 H     2.220494     0.395804     3.276806
 H     3.910074     0.786294     3.706497
 H    -2.665768     2.450158     1.746906
 H     2.665762     2.450088    -1.746953
 C     7.901372     0.317828    -0.198305
 H     7.711621     1.394150    -0.059171
 H     7.877626    -0.156100     0.794917
 H     8.923056     0.199947    -0.596515
 C     4.963210    -1.722361     3.346902
 H     5.360649    -2.578016     2.778226
 H     5.753778    -0.958417     3.416969
 H     4.756789    -2.077755     4.368778
 C    -7.016287     0.379556     2.533151
 H    -6.319878    -0.036360     3.278164
 H    -6.840813     1.465140     2.469537
 H    -8.038489     0.232922     2.916651
 C    -4.963148    -1.722396    -3.346929
 H    -5.360756    -2.577930    -2.778189
 H    -5.753616    -0.958368    -3.417188
 H    -4.756650    -2.077947    -4.368734
 O     0.720358    -1.211123    -1.165294
 C     0.668293    -2.478035    -1.043951
 C    -0.000014    -3.146245     0.000056
 C     1.375474    -3.265300    -2.118078
 C    -0.668334    -2.477997     1.044029
 H     0.000008    -4.235524     0.000089
 H     0.932464    -3.017674    -3.096273
 H     1.320218    -4.350060    -1.958129
 H     2.431022    -2.951858    -2.156208
 O    -0.720445    -1.211079     1.165294
 C    -1.375506    -3.265222     2.118191
 H    -2.431119    -2.951969     2.156131
 H    -0.932675    -3.017357     3.096405
 H    -1.320041    -4.349996     1.958414
 H     0.683646     2.890498     1.363469
 C    -0.201325     5.465459     0.739461
 H    -0.790882     6.365832     0.977337
 H     0.707152     5.513919     1.366654
 H    -1.960109     4.227178     0.536231
 H    -1.269278     4.215414     2.167868
 C     0.201360     5.465437    -0.739586
 H    -0.707115     5.513890    -1.366781
 H     0.790929     6.365796    -0.977487
 C     1.008432     4.210243    -1.096423
 H     1.269302     4.215341    -2.167958
 H     1.960128     4.227141    -0.536319
 H    -0.683642     2.890470    -1.363526
  107
Fej-FM-delta  E= -2251.8158
Al    -0.117396     0.907464     0.605477
 O    -0.974608    -0.445335    -0.364357
 C    -2.788850     1.735782    -0.338368
 N    -1.575106     2.120816    -0.095518
 N     0.838833     1.821326    -0.949372
 C     1.937192     1.380367    -1.477307
 C     2.784299     0.341189    -0.955726
 C     3.950551     0.021507    -1.696973
 C     2.511209    -0.298947     0.298321
 H     4.093115     0.532507    -2.651322
 C     4.879779    -0.892103    -1.235191
 O     1.409286    -0.065267     0.948620
 C     3.511664    -1.189002     0.831586
 C     4.626405    -1.456271     0.043146
 H     5.371901    -2.146105     0.436475
 C    -3.223575     0.365406    -0.319739
 C    -4.613107     0.098641    -0.396638
 C    -2.252089    -0.686512    -0.456130
 C    -5.095919    -1.180638    -0.599173
 H    -5.293844     0.946197    -0.293833
 C    -2.745155    -2.006582    -0.765231
 C    -4.122666    -2.196827    -0.794481
 H    -4.489989    -3.202900    -0.992427
 C    -1.013483     3.372400    -0.584002
 C     0.102616     2.933876    -1.573764
 C    -1.941645     4.396437    -1.235563
 H    -0.507875     3.853912     0.268716
 C    -1.128097     5.623023    -1.677558
 H    -2.446336     3.951779    -2.112086
 H    -2.733047     4.699304    -0.529750
 C     0.033312     5.236724    -2.603933
 H    -1.786122     6.351708    -2.178546
 H    -0.727001     6.131162    -0.782228
 C     0.935536     4.152581    -1.993053
 H    -0.376160     4.865706    -3.561239
 H     0.634498     6.127177    -2.850689
 H     1.711235     3.867510    -2.721433
 H     1.461507     4.544006    -1.104474
 C    -6.594388    -1.533189    -0.647147
 C    -6.945134    -2.158494    -2.017232
 H    -6.373993    -3.079949    -2.208615
 H    -8.016167    -2.417673    -2.062559
 H    -6.729292    -1.455787    -2.837901
 C    -6.921363    -2.545669     0.475215
 H    -7.989249    -2.820851     0.452960
 H    -6.336847    -3.472968     0.373229
 H    -6.699444    -2.119027     1.466448
 C     6.147843    -1.292583    -2.012127
 C     7.404090    -0.925472    -1.188228
 H     7.420227    -1.437566    -0.213975
 H     8.321583    -1.212836    -1.728648
 H     7.445990     0.158663    -0.996526
 C     6.239594    -0.575520    -3.371033
 H     5.379244    -0.811826    -4.016899
 H     6.290641     0.518814    -3.255472
 H     7.150248    -0.893431    -3.903220
 C    -1.769144    -3.169204    -1.047846
 C    -0.900276    -3.445383     0.199617
 H    -1.529219    -3.735739     1.057257
 H    -0.199907    -4.273758    -0.000431
 H    -0.318512    -2.560804     0.480496
 C    -0.862339    -2.807540    -2.249222
 H    -1.466105    -2.636315    -3.155909
 H    -0.272838    -1.905010    -2.045745
 H    -0.165563    -3.636081    -2.460496
 C     3.362856    -1.793095     2.246416
 C     2.088877    -2.662611     2.341898
 H     2.123412    -3.490800     1.616308
 H     2.007033    -3.101720     3.350677
 H     1.187626    -2.071244     2.144299
 C     4.561351    -2.685011     2.624941
 H     4.415025    -3.076738     3.643864
 H     4.663510    -3.552313     1.953370
 H     5.513696    -2.131230     2.620300
 H    -0.413307     2.535804    -2.470477
 H    -3.535517     2.475698    -0.668023
 H     2.300621     1.844307    -2.408555
 C     6.135240    -2.816938    -2.272295
 H     5.257500    -3.107302    -2.871299
 H     6.103528    -3.392316    -1.334353
 H     7.041065    -3.125425    -2.820655
 C     3.288483    -0.647646     3.285354
 H     2.423549     0.001305     3.099377
 H     4.202632    -0.032116     3.255640
 H     3.195375    -1.063274     4.302925
 C    -7.483637    -0.292846    -0.447141
 H    -7.323750     0.458186    -1.237005
 H    -7.301161     0.190315     0.525751
 H    -8.545899    -0.583193    -0.478033
 C    -2.506471    -4.474859    -1.402901
 H    -3.136472    -4.367535    -2.300413
 H    -3.141278    -4.834307    -0.577344
 H    -1.767007    -5.263685    -1.612544
 O    -1.053019     0.281054     2.145903
 C    -0.964944     0.580799     3.379226
 C    -0.196561     1.654221     3.866263
 C    -1.749966    -0.291729     4.325258
 C     0.503705     2.508390     2.996981
 H    -0.165187     1.842935     4.938559
 H    -1.370819    -1.324504     4.257813
 H    -1.691999     0.048767     5.367608
 H    -2.802448    -0.319491     4.001144
 O     0.518457     2.370254     1.730702
 C     1.295972     3.670298     3.545008
 H     2.357827     3.535955     3.281357
 H     0.962968     4.603419     3.062582
 H     1.205347     3.771203     4.634678
  107
Fej-FM-lambda E=-2251.80231 
Al     0.141582     1.026303     0.515592
 N    -0.987081     1.953345    -0.889594
 N     1.548990     2.106491    -0.484679
 C    -0.469144     3.288744    -1.183200
 C    -2.085439     1.479322    -1.382571
 O     0.867325    -0.426226    -0.438362
 O    -1.372997     0.103123     1.032462
 C     1.061619     3.192491    -1.345821
 C     2.752259     1.651315    -0.677724
 C    -1.057317     4.114377    -2.327687
 H    -0.650915     3.849847    -0.249774
 C    -2.793186     0.330334    -0.876774
 H    -2.579870     2.015700    -2.208149
 C     2.129819    -0.728159    -0.525400
 C    -2.461685    -0.234192     0.401741
 C     1.681968     4.585149    -1.192710
 H     1.246180     2.866981    -2.387724
 C     3.148503     0.289593    -0.463983
 H     3.493671     2.298369    -1.179885
 C    -0.435928     5.524449    -2.290997
 H    -2.152409     4.197195    -2.231992
 H    -0.855242     3.626843    -3.298696
 C    -3.935617    -0.108218    -1.591577
 C     2.566757    -2.083847    -0.763032
 C    -3.407764    -1.144874     0.996191
 C     1.102303     5.510507    -2.277363
 H     2.779431     4.537217    -1.285261
 H     1.460906     4.974365    -0.183709
 C     4.526483    -0.043518    -0.500318
 H    -0.797084     6.117056    -3.147406
 H    -0.798827     6.040931    -1.384389
 C    -4.787644    -1.071374    -1.082515
 H    -4.126761     0.352266    -2.562913
 C     1.542887    -3.210478    -1.018351
 C     3.933315    -2.336786    -0.751470
 C    -3.238449    -1.625698     2.456284
 C    -4.497451    -1.539663     0.226030
 H     1.483590     6.536381    -2.145025
 H     1.469210     5.170438    -3.262756
 C     4.950568    -1.354339    -0.598332
 H     5.243203     0.778628    -0.454141
 C    -6.021413    -1.606702    -1.833379
 C     0.632854    -3.394319     0.215487
 C     0.681414    -2.852597    -2.253910
 C     2.225043    -4.561991    -1.305409
 H     4.258043    -3.368124    -0.883491
 C    -3.220033    -0.396481     3.397761
 C    -1.929764    -2.428596     2.630457
 C    -4.400788    -2.533955     2.903660
 H    -5.194298    -2.253673     0.663062
 C     6.430974    -1.778537    -0.592175
 C    -6.159578    -0.980425    -3.232424
 C    -5.898917    -3.138975    -2.002333
 C    -7.303757    -1.282105    -1.032047
 H     1.225643    -3.672879     1.102257
 H     0.084763    -2.473949     0.442703
 H    -0.098369    -4.199673     0.032304
 H    -0.048281    -3.655606    -2.451836
 H     1.312303    -2.741956    -3.151410
 H     0.129159    -1.917588    -2.096681
 H     2.880850    -4.519213    -2.189775
 H     2.821953    -4.919015    -0.450949
 H     1.453890    -5.322760    -1.504226
 H    -4.158598     0.175494     3.312826
 H    -2.381278     0.270666     3.162088
 H    -3.118075    -0.723708     4.446250
 H    -1.833859    -2.769591     3.675433
 H    -1.926990    -3.320801     1.984696
 H    -1.052659    -1.820730     2.380147
 H    -4.460807    -3.457980     2.306886
 H    -5.375721    -2.024053     2.848010
 H    -4.245614    -2.832316     3.952464
 C     6.684637    -2.744708     0.588355
 C     7.373680    -0.571934    -0.434309
 C     6.780194    -2.491237    -1.919406
 H    -6.292837     0.111895    -3.182178
 H    -5.280485    -1.189186    -3.862315
 H    -7.041587    -1.396484    -3.744694
 H    -5.836326    -3.654984    -1.031827
 H    -4.997129    -3.401075    -2.578208
 H    -6.775466    -3.542335    -2.536679
 H    -7.423127    -0.194212    -0.904862
 H    -7.287624    -1.735662    -0.029182
 H    -8.196451    -1.664957    -1.554487
 H     6.061452    -3.649607     0.518935
 H     6.459450    -2.257708     1.550571
 H     7.739097    -3.067571     0.607337
 H     7.271937     0.141140    -1.267840
 H     7.188049    -0.027503     0.505030
 H     8.421231    -0.912591    -0.418749
 H     7.837306    -2.805608    -1.924619
 H     6.166607    -3.391359    -2.076902
 H     6.618984    -1.822349    -2.779863
 O    -0.281532     2.570706     1.631282
 C    -0.103615     2.786239     2.874025
 C     0.650548     1.944551     3.708194
 C    -0.756568     4.027806     3.431133
 C     1.286390     0.797413     3.200407
 H     0.761506     2.195301     4.762302
 H    -1.847833     3.953160     3.295120
 H    -0.535854     4.183100     4.495536
 H    -0.421631     4.907552     2.857967
 O     1.206035     0.430814     1.984755
 C     2.121105    -0.080502     4.097210
 H     1.669280    -1.085234     4.134667
 H     3.122582    -0.200164     3.654248
 H     2.211557     0.315089     5.117594
   75
Spassky-FF-delta E=-2157.4230 
 O     1.875319    -1.817806     0.426341
 C     0.050208    -1.604652    -1.753469
 N     0.239724    -0.435191    -1.209181
 C    -0.825349     0.506249    -1.364153
 C    -2.048246     0.372709    -0.655395
 C    -0.589973     1.573700    -2.267501
 C    -2.048113    -0.373295     0.655441
 C    -3.178473     1.011435    -1.342942
 C    -1.598110     2.441809    -2.598899
 H     0.420704     1.690098    -2.659244
 C    -3.178123    -1.012383     1.343001
 C    -0.825169    -0.506349     1.364211
 C    -4.507606     0.501200    -1.360891
 C    -2.931404     2.128393    -2.219601
 H    -1.409083     3.302597    -3.244855
 C    -4.507475    -0.502710     1.360806
 C    -2.930661    -2.129151     2.219795
 C    -0.589436    -1.573581     2.267718
 N     0.239590     0.435443     1.209147
 C    -5.541228     1.148264    -2.014398
 H    -4.711377    -0.464731    -0.909827
 C    -4.020460     2.822333    -2.816321
 C    -5.540874    -1.150138     2.014302
 H    -4.711632     0.463088     0.909636
 C    -4.019469    -2.823477     2.816522
 C    -1.597271    -2.442007     2.599200
 H     0.421266    -1.689566     2.659510
 C     0.049615     1.604898     1.753280
 H    -6.537239     0.697707    -2.016990
 C    -5.314003     2.361450    -2.699025
 H    -3.797812     3.701314    -3.427513
 C    -5.313197    -2.363154     2.699082
 H    -6.537074    -0.699996     2.016765
 H    -3.796488    -3.702299     3.427820
 H    -1.407953    -3.302632     3.245288
 H    -0.822713     1.730200     2.414051
 C     0.839798     2.776502     1.509279
 H    -6.139897     2.888134    -3.183286
 H    -6.138908    -2.890134     3.183334
 C     0.648691     3.926667     2.314722
 C     1.698716     2.837794     0.358508
 H    -0.027938     3.858097     3.172291
 C     1.299030     5.115206     2.035376
 O     1.875201     1.818414    -0.426174
 C     2.327674     4.082392     0.078669
 H     1.155611     5.992623     2.669136
 C     2.139653     5.180288     0.902405
 H     2.971936     4.134887    -0.801465
 H     2.650030     6.118833     0.666234
 H    -0.822054    -1.730202    -2.414281
 C     0.840893    -2.775943    -1.509609
 C     0.650541    -3.926004    -2.315373
 C     1.699600    -2.837063    -0.358658
 C     1.301449    -5.114271    -2.036196
 H    -0.025946    -3.857568    -3.173065
 C     2.329138    -4.081418    -0.079004
 C     2.141869    -5.179199    -0.903062
 H     1.158627    -5.991602    -2.670210
 H     2.973239    -4.133809     0.801255
 H     2.652694    -6.117534    -0.667025
Al     1.826508     0.000347     0.000001
 O     3.131751     0.289652     1.346516
 C     4.398087     0.262606     1.213403
 C     5.064252     0.000161     0.000323
 C     5.190115     0.537049     2.467339
 C     4.398266    -0.262115    -1.212867
 H     6.153669     0.000067     0.000425
 H     4.898132     1.520927     2.868489
 H     6.275147     0.517037     2.301131
 H     4.923593    -0.210425     3.232150
 O     3.131927    -0.288919    -1.346174
 C     5.190414    -0.536743    -2.466677
 H     4.923812     0.210473    -3.231707
 H     4.898623    -1.520784    -2.867574
 H     6.275431    -0.516528    -2.300395
   75
Spassky-FF-lambda  E=-2157.4230
 O     1.657951     1.760535     0.615379
 C     0.063880     1.795969    -1.755481
 N     0.145250     0.591373    -1.269927
 C    -0.915453    -0.324202    -1.541794
 C    -1.946658    -0.438721    -0.608873
 C    -0.872805    -1.134035    -2.704365
 C    -1.946769     0.438299     0.608860
 C    -2.962509    -1.434340    -0.821929
 C    -1.864338    -2.056670    -2.940688
 H    -0.033743    -1.014316    -3.391726
 C    -2.962860     1.433674     0.821917
 C    -0.915548     0.324022     1.541790
 C    -4.007278    -1.677644     0.117333
 C    -2.924094    -2.240442    -2.011083
 H    -1.835962    -2.676864    -3.840462
 C    -4.007681     1.676736    -0.117350
 C    -2.924647     2.239776     2.011077
 C    -0.873100     1.133855     2.704368
 N     0.145389    -0.591283     1.269922
 C    -4.966000    -2.642777    -0.113494
 H    -4.042675    -1.090694     1.035966
 C    -3.934129    -3.220867    -2.222088
 C    -4.966635     2.641639     0.113477
 H    -4.042932     1.089786    -1.035989
 C    -3.934917     3.219958     2.222083
 C    -1.864855     2.056250     2.940692
 H    -0.034015     1.014332     3.391734
 C     0.064308    -1.795911     1.755450
 H    -5.753872    -2.811256     0.625189
 C    -4.937093    -3.419261    -1.297908
 H    -3.893717    -3.823127    -3.133925
 C    -4.937921     3.418121     1.297897
 H    -5.754541     2.809935    -0.625210
 H    -3.894654     3.822220     3.133925
 H    -1.836636     2.676443     3.840471
 H    -0.718824    -2.003410     2.502905
 C     0.852968    -2.914822     1.326878
 H    -5.704570    -4.177745    -1.471316
 H    -5.705582     4.176419     1.471305
 C     0.773045    -4.138112     2.037991
 C     1.571552    -2.851502     0.081964
 H     0.202542    -4.163639     2.971796
 C     1.394908    -5.282617     1.572806
 O     1.658402    -1.760042    -0.615388
 C     2.167171    -4.054954    -0.388762
 H     1.336921    -6.217250     2.134294
 C     2.089569    -5.227491     0.344102
 H     2.699517    -4.012709    -1.341221
 H     2.573547    -6.130555    -0.039786
 H    -0.719284     2.003259    -2.502962
 C     0.852233     2.915093    -1.326898
 C     0.771988     4.138362    -2.038013
 C     1.570796     2.851978    -0.081964
 C     1.393506     5.283043    -1.572801
 H     0.201509     4.163729    -2.971837
 C     2.166049     4.055598     0.388792
 C     2.088134     5.228115    -0.344071
 H     1.335272     6.217661    -2.134290
 H     2.698373     4.013501     1.341269
 H     2.571836     6.131318     0.039839
Al     1.647725     0.000246     0.000039
 O     2.973601    -0.427048     1.297849
 C     4.240137    -0.387387     1.175733
 C     4.910811     0.000435     0.000020
 C     5.026084    -0.793145     2.397628
 C     4.240089     0.388190    -1.175697
 H     6.000200     0.000461     0.000007
 H     4.734686    -1.815084     2.689165
 H     6.111950    -0.753320     2.240312
 H     4.753827    -0.132361     3.236605
 O     2.973557     0.427836    -1.297766
 C     5.026002     0.793682    -2.397703
 H     4.755011     0.131542    -3.236036
 H     4.733337     1.814871    -2.690551
 H     6.111855     0.755419    -2.239908
   75
Spassky-FM-delta E=-2157.4257
 O     3.065673    -0.048625     0.995885
 C     0.791343    -1.271087     2.266619
 N     0.354028    -0.387019     1.410304
 C    -0.969139     0.105975     1.629719
 C    -1.988834    -0.040303     0.689441
 C    -1.207570     0.793358     2.854316
 C    -1.770716    -0.762981    -0.603283
 C    -3.270173     0.567691     0.953103
 C    -2.436888     1.334789     3.137670
 H    -0.377273     0.901762     3.554612
 C    -2.473102    -1.974250    -0.928179
 C    -0.900735    -0.218135    -1.541737
 C    -4.336973     0.548217     0.005861
 C    -3.496944     1.249569     2.196984
 H    -2.603337     1.860232     4.081694
 C    -3.307480    -2.651374     0.008013
 C    -2.323180    -2.547265    -2.237502
 C    -0.763249    -0.780933    -2.836721
 N    -0.078349     0.872951    -1.142398
 C    -5.550606     1.145327     0.278343
 H    -4.185671     0.058329    -0.955789
 C    -4.763569     1.846050     2.451841
 C    -3.961108    -3.818240    -0.330915
 H    -3.420845    -2.238538     1.011430
 C    -3.020664    -3.745921    -2.557791
 C    -1.472641    -1.907417    -3.181090
 H    -0.072191    -0.312747    -3.540722
 C    -0.372670     2.079360    -1.532424
 H    -6.346300     1.118339    -0.470561
 C    -5.774046     1.795453     1.516572
 H    -4.916273     2.356361     3.406804
 C    -3.823792    -4.370878    -1.628208
 H    -4.589296    -4.322000     0.408175
 H    -2.901091    -4.168008    -3.559561
 H    -1.372556    -2.337822    -4.181204
 H    -1.204940     2.206963    -2.243869
 C     0.258615     3.277788    -1.065768
 H    -6.741302     2.260589     1.722395
 H    -4.350523    -5.293071    -1.886000
 C    -0.105256     4.519487    -1.646929
 C     1.153083     3.245571     0.061084
 H    -0.798828     4.516206    -2.493872
 C     0.395148     5.713900    -1.163767
 O     1.502913     2.140596     0.641876
 C     1.627399     4.493751     0.552946
 H     0.115815     6.663766    -1.624050
 C     1.265554     5.685693    -0.050672
 H     2.298482     4.470152     1.413836
 H     1.661169     6.626111     0.344570
Al     1.607084     0.426989    -0.032867
 H     0.060902    -1.700196     2.970957
 C     2.140178    -1.724665     2.431854
 C     2.393168    -2.792950     3.331909
 C     3.240197    -1.036959     1.811283
 C     3.680673    -3.205543     3.618429
 H     1.539608    -3.290702     3.802962
 C     4.555704    -1.466221     2.148885
 C     4.763182    -2.523422     3.017247
 H     3.861871    -4.033948     4.306178
 H     5.390155    -0.933808     1.687974
 H     5.786957    -2.834578     3.245680
 O     2.719369     1.053463    -1.459403
 C     3.414651     0.402069    -2.301255
 C     3.327893    -0.993170    -2.475722
 C     4.367734     1.217589    -3.138386
 C     2.426562    -1.780221    -1.737569
 H     3.966220    -1.473996    -3.216055
 H     5.110888     1.688280    -2.473966
 H     4.887809     0.619888    -3.898680
 H     3.815146     2.037257    -3.624459
 O     1.637460    -1.310814    -0.853258
 C     2.335438    -3.266431    -1.972292
 H     2.561074    -3.792248    -1.030438
 H     1.298247    -3.524194    -2.240480
 H     3.017784    -3.617345    -2.757906
   75
Spassky-FM-lambda E=-2157.3796 
Al    -1.436337    -0.489507    -0.162812
 N    -0.002894    -0.801001     1.288538
 O    -2.534414     0.882543     0.531311
 O    -2.458343    -1.705079     0.803871
 N    -0.323984     1.227184    -0.797630
 C    -1.052611     2.034884    -1.559568
 C     0.889979     1.795402    -0.324272
 C     1.996434     1.068059     0.136447
 C     0.916077     3.227511    -0.194708
 C     2.112328    -0.416405     0.076845
 C     3.096303     1.771196     0.767697
 C     1.991362     3.906958     0.310167
 H     0.024905     3.793835    -0.463499
 C     3.199447    -1.024793    -0.646954
 C     1.274605    -1.230956     0.832201
 C     4.186407     1.093513     1.396082
 C     3.113308     3.204738     0.816550
 H     1.965418     4.997657     0.381413
 C     3.997007    -0.292561    -1.574830
 C     3.495819    -2.417092    -0.461855
 C     1.598919    -2.603516     1.035892
 C     5.227333     1.783209     1.983290
 H     4.195708     0.005578     1.427583
 C     4.205963     3.890614     1.414511
 C     5.022949    -0.897123    -2.271714
 H     3.776931     0.762340    -1.743585
 C     4.572616    -3.007155    -1.181250
 C     2.693049    -3.173625     0.434076
 H     0.927057    -3.207287     1.649727
 C    -0.331545    -0.987298     2.540944
 H     6.039224     1.227071     2.459021
 C     5.252703     3.198313     1.982475
 H     4.190316     4.984006     1.424750
 C     5.323204    -2.266951    -2.069429
 H     5.608626    -0.314528    -2.987416
 H     4.788369    -4.067315    -1.021469
 H     2.929254    -4.227745     0.602770
 H     0.479028    -1.103091     3.278601
 C    -1.670136    -1.179377     3.009859
 H     6.087737     3.732706     2.442216
 H     6.143749    -2.732769    -2.620907
 C    -1.949099    -1.150505     4.400640
 C    -2.675369    -1.636538     2.081729
 H    -1.162825    -0.816782     5.084878
 C    -3.182379    -1.532740     4.892209
 C    -3.915092    -2.073275     2.627902
 H    -3.394036    -1.491050     5.962594
 C    -4.162583    -2.002362     3.987322
 H    -5.136722    -2.320649     4.370512
 H    -0.526211     2.744697    -2.216358
 C    -2.457292     2.222026    -1.442483
 C    -3.146013     3.110392    -2.313580
 C    -3.104335     1.747019    -0.239697
 C    -4.419896     3.550533    -2.016986
 H    -2.636907     3.458675    -3.217780
 C    -4.386019     2.284278     0.073615
 C    -5.027159     3.138946    -0.803408
 H    -4.945903     4.230321    -2.690609
 H    -6.028101     3.505467    -0.557010
 H    -4.669567    -2.439869     1.928983
 H    -4.857352     1.954892     1.001706
 O    -2.682236    -0.539637    -1.630324
 O    -0.415959    -1.706657    -1.201957
 C    -0.603097    -2.302337    -2.315920
 C    -2.752535    -1.221146    -2.699854
 C    -1.739997    -2.105439    -3.112201
 H    -1.847933    -2.656194    -4.045505
 C     0.480880    -3.255681    -2.746145
 H     1.439397    -2.716201    -2.806097
 H     0.607409    -4.033648    -1.976309
 H     0.264514    -3.729702    -3.712624
 C    -4.001891    -1.033942    -3.521572
 H    -4.129471     0.036654    -3.748529
 H    -3.987985    -1.611910    -4.455243
 H    -4.874339    -1.334848    -2.918967
  134
Fej-Al-RR_RR-FM1-INT2 E=-3090.7745
Al     1.391776    -0.219585     0.215987
 O     3.065255    -0.908475    -0.136638
 C     1.213812    -2.927742    -0.935684
 N     0.635104    -1.773071    -0.852900
 N     0.858749     0.671424    -1.563692
 C     1.331287     1.809768    -1.970642
 C     2.055022     2.768348    -1.184789
 C     2.483587     3.958923    -1.825537
 C     2.255427     2.572496     0.220339
 H     2.312427     4.040345    -2.900789
 C     3.086759     4.984405    -1.121866
 O     1.923090     1.454839     0.792978
 C     2.802549     3.667922     0.981056
 C     3.207912     4.800138     0.281934
 H     3.645458     5.617797     0.853350
 C     2.533325    -3.221423    -0.441235
 C     2.954535    -4.573775    -0.439637
 C     3.450503    -2.157806    -0.143542
 C     4.258136    -4.929323    -0.145578
 H     2.206921    -5.331447    -0.682530
 C     4.827721    -2.510551     0.088171
 C     5.160734    -3.861805     0.098964
 H     6.197109    -4.125512     0.305442
 O    -3.624024    -0.802660     0.856004
 C    -3.717657     0.391593     0.963270
 C    -2.980941     1.261598     1.980454
 O     1.166708    -0.970372     1.836197
 O    -1.977221     0.485827     2.645806
 H    -2.498809     2.083375     1.428082
 C    -3.927215     1.799779     3.047130
 C     0.152037    -0.680994     2.705298
 C    -0.904508     0.119234     1.955691
 H    -3.366392     2.419965     3.761036
 H    -4.404923     0.971330     3.589733
 H    -4.712658     2.406092     2.576939
 H     0.479836    -0.004715     3.531838
 C    -0.459102    -1.934486     3.353469
 O    -0.731707     0.424469     0.782202
 H    -0.893563    -2.591259     2.584183
 H    -1.240200    -1.675130     4.084097
 H     0.343258    -2.486233     3.863863
 C    -0.481211    -1.365054    -1.687764
 C     0.068030    -0.157027    -2.490127
 C    -1.132699    -2.382386    -2.623031
 H    -1.265022    -0.979905    -1.014467
 C    -2.280397    -1.706845    -3.391497
 H    -0.389111    -2.781103    -3.336548
 H    -1.517848    -3.239814    -2.046878
 C    -1.815056    -0.447637    -4.137699
 H    -2.734290    -2.420310    -4.098553
 H    -3.074769    -1.432545    -2.674130
 C    -1.085035     0.545620    -3.219218
 H    -1.134262    -0.744409    -4.956200
 H    -2.674660     0.048208    -4.618394
 H    -0.716300     1.396127    -3.814143
 H    -1.778336     0.960295    -2.466113
 C     4.758230    -6.385107    -0.092848
 C     5.888990    -6.590016    -1.127674
 H     6.746632    -5.927193    -0.936408
 H     6.259444    -7.628453    -1.097587
 H     5.530172    -6.385112    -2.149086
 C     5.299355    -6.693733     1.322682
 H     5.671502    -7.730546     1.379492
 H     6.130691    -6.026624     1.598124
 H     4.509391    -6.571840     2.080740
 C     3.593465     6.285660    -1.771732
 C     2.862397     7.500315    -1.153948
 H     3.032512     7.574704    -0.068911
 H     3.217244     8.439956    -1.609475
 H     1.775059     7.431176    -1.317718
 C     3.348641     6.302267    -3.291130
 H     3.868027     5.474450    -3.799150
 H     2.276386     6.234183    -3.534565
 H     3.725789     7.243249    -3.722184
 C     5.894444    -1.420249     0.329566
 C     5.548540    -0.621516     1.606291
 H     5.521134    -1.284351     2.486432
 H     6.312824     0.152648     1.789228
 H     4.573861    -0.130365     1.514453
 C     5.954106    -0.466739    -0.888223
 H     6.228957    -1.018280    -1.802713
 H     4.988917     0.027076    -1.054548
 H     6.717750     0.311841    -0.722553
 C     2.893943     3.595320     2.521748
 C     3.775546     2.407154     2.968371
 H     4.791610     2.494127     2.551639
 H     3.862488     2.395876     4.067990
 H     3.350943     1.450236     2.644082
 C     3.497351     4.877212     3.127775
 H     3.523983     4.782755     4.224741
 H     4.531331     5.049607     2.788798
 H     2.902914     5.773851     2.890292
 H     0.760548    -0.571371    -3.250084
 H     0.713067    -3.744823    -1.479036
 H     1.150454     2.113271    -3.015037
 C     5.113976     6.426527    -1.527289
 H     5.663764     5.581077    -1.970482
 H     5.355494     6.454304    -0.453547
 H     5.496187     7.357584    -1.978466
 C     1.469022     3.430211     3.104178
 H     0.990813     2.521373     2.717216
 H     0.836853     4.296145     2.847154
 H     1.512444     3.357205     4.203862
 C     3.635869    -7.390769    -0.406269
 H     3.226283    -7.245629    -1.418559
 H     2.805347    -7.314580     0.313083
 H     4.026832    -8.419383    -0.352932
 C     7.303672    -2.014864     0.518840
 H     7.638916    -2.586511    -0.361527
 H     7.364814    -2.672571     1.400554
 H     8.024187    -1.196140     0.672894
 O    -4.515560     1.164042     0.202148
 C    -5.428786     0.492895    -0.668288
 H    -4.898883    -0.294476    -1.226496
 C    -6.512147    -0.183365     0.171738
 C    -6.025904     1.529288    -1.612486
 O    -6.733185     0.040624     1.332014
 O    -7.202686    -1.053583    -0.587109
 H    -6.542659     2.314379    -1.041864
 H    -5.230059     1.990454    -2.215340
 H    -6.755728     1.049079    -2.277921
 C    -8.374408    -1.630834    -0.009111
 H    -8.170073    -1.900103     1.038977
 C    -9.484087    -0.574610    -0.000132
 C    -8.744050    -2.863492    -0.823907
 O    -9.404005     0.517263    -0.500772
 O   -10.563630    -1.041437     0.639434
 H    -8.941279    -2.591723    -1.871953
 H    -7.917745    -3.588519    -0.799314
 H    -9.643142    -3.333381    -0.402292
 C   -11.685319    -0.156805     0.730879
 H   -12.457155    -0.700190     1.288789
 H   -11.406632     0.765862     1.261030
 H   -12.052810     0.110084    -0.271216
  134
Fej-Al-RR_RR-FM2-INT2 E=-3090.7765 
Al     2.053880     0.187349     0.911847
 O     1.800611     1.032009    -0.742783
 C     2.942643     3.065197     0.883207
 N     3.111554     1.886422     1.384299
 N     3.954814    -0.485649     0.806355
 C     4.301964    -1.583122     0.207525
 C     3.427105    -2.596317    -0.311871
 C     4.037038    -3.735166    -0.899094
 C     2.000943    -2.512354    -0.168904
 H     5.124671    -3.726745    -0.994528
 C     3.295949    -4.820889    -1.323754
 O     1.432223    -1.434914     0.280722
 C     1.225869    -3.679391    -0.518383
 C     1.896000    -4.754603    -1.091436
 H     1.305663    -5.623938    -1.377720
 C     2.057710     3.351939    -0.216635
 C     1.825196     4.707675    -0.552301
 C     1.592641     2.282087    -1.054357
 C     1.133702     5.065496    -1.695515
 H     2.221203     5.467031     0.125122
 C     0.931539     2.647689    -2.283804
 C     0.716929     3.999876    -2.535011
 H     0.192849     4.266530    -3.452013
 O    -2.752976    -0.487081     1.553733
 C    -2.892454     0.675953     1.284789
 C    -2.277856     1.842342     2.059810
 O     1.896793    -0.195197     2.706442
 O    -1.300158     1.324194     2.980239
 H    -1.779232     2.506691     1.338257
 C    -3.324520     2.591601     2.873084
 C     0.845681     0.266363     3.453649
 C    -0.164575     0.868905     2.488546
 H    -2.851105     3.416744     3.424854
 H    -3.813284     1.914294     3.588204
 H    -4.091630     2.999000     2.201031
 H     1.133267     1.121772     4.117454
 C     0.207101    -0.804946     4.350251
 O     0.124314     0.946104     1.296337
 H    -0.183432    -1.632481     3.740729
 H    -0.612730    -0.387722     4.954477
 H     0.980809    -1.204698     5.021593
 C     4.258090     1.502783     2.195379
 C     4.982632     0.418051     1.352037
 C     5.240240     2.580725     2.652393
 H     3.847967     0.987781     3.079436
 C     6.362992     1.938862     3.483310
 H     5.676347     3.099556     1.779355
 H     4.716467     3.345888     3.249737
 C     7.068794     0.812535     2.716677
 H     7.092870     2.706450     3.788644
 H     5.931673     1.530287     4.414599
 C     6.083753    -0.243123     2.191858
 H     7.620761     1.246534     1.862885
 H     7.824146     0.331301     3.359404
 H     6.632005    -0.994006     1.600944
 H     5.611081    -0.781473     3.031923
 C     0.829002     6.522223    -2.091802
 C     1.468215     6.837069    -3.464213
 H     1.087174     6.175165    -4.256860
 H     1.250038     7.875321    -3.765826
 H     2.562549     6.715670    -3.425624
 C    -0.701534     6.723577    -2.183759
 H    -0.941252     7.758574    -2.480256
 H    -1.158980     6.051046    -2.925554
 H    -1.183448     6.526239    -1.212770
 C     3.905789    -6.068973    -1.988549
 C     3.598146    -7.321422    -1.134988
 H     2.515630    -7.488034    -1.024331
 H     4.025902    -8.224589    -1.601679
 H     4.025902    -7.223922    -0.124420
 C     5.433815    -5.954365    -2.134629
 H     5.723015    -5.088781    -2.751364
 H     5.933410    -5.860635    -1.157332
 H     5.833234    -6.857197    -2.623581
 C     0.458353     1.567436    -3.279786
 C    -0.594949     0.666207    -2.598452
 H    -1.462861     1.262380    -2.269795
 H    -0.955036    -0.103221    -3.301955
 H    -0.172189     0.161862    -1.723002
 C     1.662801     0.713527    -3.743567
 H     2.411358     1.342058    -4.253762
 H     2.146251     0.213981    -2.895278
 H     1.328536    -0.058047    -4.457365
 C    -0.288779    -3.744991    -0.222310
 C    -1.044830    -2.642497    -0.995455
 H    -0.877748    -2.738646    -2.080619
 H    -2.128144    -2.728818    -0.806956
 H    -0.718467    -1.645988    -0.680673
 C    -0.903653    -5.098816    -0.627684
 H    -1.974609    -5.100879    -0.369892
 H    -0.827183    -5.285153    -1.711124
 H    -0.438344    -5.945694    -0.098844
 H     5.458385     0.944616     0.499965
 H     3.548258     3.909260     1.251668
 H     5.375514    -1.805526     0.098268
 C     3.299282    -6.250822    -3.399242
 H     3.516106    -5.378379    -4.036022
 H     2.205742    -6.372422    -3.362045
 H     3.717172    -7.145736    -3.890232
 C    -0.515590    -3.565296     1.297982
 H    -0.078447    -2.624065     1.651907
 H    -0.057957    -4.395435     1.860781
 H    -1.594160    -3.548187     1.524928
 C     1.383293     7.526106    -1.065001
 H     2.478860     7.456587    -0.974041
 H     0.946976     7.373470    -0.065175
 H     1.142779     8.554808    -1.377261
 C    -0.189642     2.175640    -4.538509
 H     0.505271     2.824821    -5.094812
 H    -1.092787     2.761004    -4.302745
 H    -0.494771     1.363621    -5.217236
 O    -3.637397     1.147402     0.271917
 C    -4.412658     0.190318    -0.457028
 H    -3.776716    -0.666113    -0.727516
 C    -5.538679    -0.322057     0.439362
 C    -4.962092     0.879495    -1.699770
 O    -5.901476     0.190004     1.465424
 O    -6.088266    -1.424337    -0.102112
 H    -5.573724     1.748884    -1.417937
 H    -4.132704     1.213202    -2.339679
 H    -5.594322     0.179290    -2.262164
 C    -7.268378    -1.933317     0.518715
 H    -7.150647    -1.898227     1.613148
 C    -8.445161    -1.021646     0.158252
 C    -7.470580    -3.365483     0.040345
 O    -8.400237    -0.106687    -0.622414
 O    -9.542910    -1.393769     0.830614
 H    -7.583326    -3.396667    -1.053924
 H    -6.601035    -3.977688     0.319839
 H    -8.370920    -3.791195     0.504338
 C   -10.726914    -0.626453     0.593007
 H   -11.507641    -1.066494     1.224923
 H   -10.564433     0.427670     0.862625
 H   -11.017944    -0.677135    -0.466890
134
Fej-Al-FM1-RR-RRre-TS1 E=-3090.753399
Al    -0.431847    -0.763507     0.562371
 O     0.602561    -1.726068    -0.657814
 C     1.885925    -2.215990     1.829489
 N     0.732479    -1.658976     2.006387
 N    -1.803990    -1.940039     1.572565
 C    -3.077325    -1.892353     1.337410
 C    -3.738427    -1.250528     0.235476
 C    -5.153496    -1.331264     0.211115
 C    -3.011329    -0.591744    -0.806488
 H    -5.640772    -1.837799     1.046350
 C    -5.894605    -0.794196    -0.823881
 O    -1.714563    -0.464231    -0.735265
 C    -3.766132    -0.100531    -1.934961
 C    -5.153862    -0.204703    -1.879887
 H    -5.721990     0.187340    -2.722003
 C     2.538596    -2.405423     0.561642
 C     3.855625    -2.925662     0.569063
 C     1.808691    -2.232608    -0.657614
 C     4.499665    -3.286220    -0.600437
 H     4.345084    -3.037746     1.538400
 C     2.443626    -2.667775    -1.876748
 C     3.747615    -3.150620    -1.795320
 H     4.229947    -3.457882    -2.722149
 O    -0.975960     0.579826     1.868453
 C    -0.203851     1.587174     1.756752
 C    -0.786378     2.958937     1.357682
 O     0.783835     1.684902     2.686388
 O    -0.933844     3.746564     2.572072
 H    -0.085296     3.481924     0.696660
 C    -2.147937     2.870835     0.713562
 C     1.309649     2.992168     2.994953
 C     0.140224     3.907079     3.361516
 H    -2.515380     3.883546     0.494547
 H    -2.856408     2.361097     1.380328
 H    -2.074114     2.308141    -0.222544
 H     1.796407     3.422999     2.100030
 C     2.316490     2.844909     4.116085
 O     0.146985     4.691396     4.271878
 H     1.842155     2.398352     5.002026
 H     2.701932     3.834644     4.395496
 H     3.152396     2.207258     3.794902
 C    -0.028453    -1.856888     3.238449
 C    -1.296158    -2.625965     2.773946
 C     0.655252    -2.568410     4.405926
 H    -0.355182    -0.860765     3.573971
 C    -0.325996    -2.722671     5.575789
 H     1.006008    -3.569413     4.096344
 H     1.544923    -2.000066     4.724501
 C    -1.588245    -3.475917     5.142982
 H     0.164298    -3.246937     6.412256
 H    -0.604598    -1.722833     5.953727
 C    -2.275119    -2.813471     3.940177
 H    -1.317694    -4.514782     4.879769
 H    -2.300185    -3.545926     5.981508
 H    -3.133118    -3.432614     3.633622
 H    -2.678825    -1.827484     4.231088
 C     5.938231    -3.834099    -0.652537
 C     5.933096    -5.257501    -1.256893
 H     5.525956    -5.268190    -2.279430
 H     6.957437    -5.663481    -1.303300
 H     5.322243    -5.942022    -0.646950
 C     6.812721    -2.908988    -1.530468
 H     7.846122    -3.289912    -1.586849
 H     6.429159    -2.837475    -2.559878
 H     6.847565    -1.889185    -1.114974
 C    -7.432822    -0.832661    -0.888592
 C    -7.984148     0.609985    -0.964637
 H    -7.609543     1.145407    -1.850512
 H    -9.085563     0.602848    -1.021385
 H    -7.691782     1.191033    -0.075480
 C    -8.042897    -1.514297     0.349235
 H    -7.716508    -2.562147     0.442946
 H    -7.776811    -0.987889     1.279466
 H    -9.141895    -1.516924     0.273289
 C     1.706840    -2.595555    -3.231243
 C     1.397770    -1.120870    -3.578288
 H     2.330472    -0.536486    -3.646959
 H     0.888879    -1.055030    -4.553480
 H     0.745202    -0.661338    -2.826446
 C     0.399618    -3.420491    -3.156042
 H     0.625265    -4.481831    -2.960980
 H    -0.260987    -3.053881    -2.361419
 H    -0.142962    -3.361955    -4.113694
 C    -3.069556     0.443156    -3.202850
 C    -2.250848    -0.710067    -3.826384
 H    -2.911827    -1.539513    -4.126552
 H    -1.716367    -0.360164    -4.725488
 H    -1.511800    -1.098737    -3.116711
 C    -4.076892     0.924005    -4.266274
 H    -3.524079     1.293406    -5.144408
 H    -4.739651     0.116460    -4.614827
 H    -4.704326     1.752970    -3.901280
 H    -0.944598    -3.626462     2.450377
 H     2.409946    -2.650695     2.693484
 H    -3.762292    -2.393894     2.035275
 C    -7.882763    -1.619604    -2.141513
 H    -7.512199    -2.656659    -2.108535
 H    -7.509874    -1.161749    -3.070550
 H    -8.983248    -1.652100    -2.206231
 C    -2.141911     1.633869    -2.880919
 H    -1.370786     1.369432    -2.150529
 H    -2.719646     2.483150    -2.482307
 H    -1.639773     1.979964    -3.799705
 C     6.575213    -3.909562     0.746594
 H     6.017057    -4.583243     1.415902
 H     6.630179    -2.919379     1.225805
 H     7.603119    -4.298260     0.670820
 C     2.547652    -3.173099    -4.386887
 H     2.810385    -4.230397    -4.223683
 H     3.479040    -2.608433    -4.552682
 H     1.964414    -3.120114    -5.319524
 O     0.587786     0.906376     0.274240
 C     1.778288     1.205985    -0.408142
 H     1.897050     0.431204    -1.187377
 C     1.638091     2.518563    -1.184952
 C     3.042480     1.186343     0.463372
 O     0.605671     3.091355    -1.426098
 O     2.842202     2.985874    -1.591668
 H     3.114606     2.074321     1.105249
 H     3.036985     0.287894     1.091883
 H     3.937326     1.164317    -0.173043
 C     2.863468     4.310617    -2.113276
 H     2.055290     4.435995    -2.851273
 C     2.576990     5.290608    -0.967936
 C     4.224812     4.545422    -2.755722
 O     2.462561     4.988151     0.194835
 O     2.475024     6.538147    -1.433838
 H     5.030471     4.422308    -2.016271
 H     4.382313     3.820284    -3.567188
 H     4.273155     5.561267    -3.171425
 C     2.193590     7.563686    -0.473685
 H     2.147623     8.502906    -1.037360
 H     1.233668     7.369517     0.026939
 H     2.986125     7.610501     0.287634
134
Fej-Al-FM1-RR-RRre-TS2 E=-3090.758483
Al    -0.694249    -0.340068    -0.061843
 O    -2.193246     0.764890    -0.064216
 C    -3.104527    -1.640029     1.144269
 N    -1.812015    -1.638893     1.038830
 N     0.161101    -0.195294     1.816065
 C     1.025881     0.702227     2.163190
 C     1.583753     1.735534     1.333396
 C     2.507310     2.616375     1.950693
 C     1.247577     1.860682    -0.053404
 H     2.714564     2.462293     3.011604
 C     3.125044     3.633994     1.248165
 O     0.420138     1.026430    -0.622624
 C     1.865881     2.934745    -0.793643
 C     2.769107     3.752545    -0.118963
 H     3.235243     4.558306    -0.683266
 C    -3.992909    -0.649063     0.608659
 C    -5.383383    -0.871261     0.757174
 C    -3.477599     0.597644     0.128198
 C    -6.307940     0.114337     0.468668
 H    -5.696812    -1.853301     1.114762
 C    -4.427012     1.657790    -0.102364
 C    -5.779308     1.365712     0.062310
 H    -6.493380     2.163399    -0.136276
 O     0.767727    -1.799452    -0.265840
 C     0.626533    -2.307753    -1.407422
 C    -0.100602    -3.627919    -1.709746
 O    -0.865406    -1.086495    -1.830004
 O    -1.449176    -3.680006    -1.251368
 H    -0.078369    -3.747598    -2.804347
 C     0.645300    -4.790250    -1.063406
 C    -1.865341    -1.691306    -2.607221
 C    -2.406372    -2.902451    -1.833080
 H     0.185095    -5.739404    -1.373563
 H     0.590238    -4.713378     0.032241
 H     1.703630    -4.773326    -1.355568
 H    -1.373524    -2.094461    -3.517887
 C    -2.974595    -0.760690    -3.077047
 O    -3.564892    -3.167480    -1.660700
 H    -3.583923    -0.396874    -2.241497
 H    -3.640819    -1.296509    -3.769519
 H    -2.532832     0.098590    -3.600766
 C    -0.979911    -2.348918     2.005297
 C    -0.272359    -1.213503     2.792100
 C    -1.631664    -3.346813     2.962186
 H    -0.204413    -2.879577     1.436508
 C    -0.555919    -3.952143     3.877062
 H    -2.399688    -2.850459     3.582002
 H    -2.140047    -4.139359     2.389072
 C     0.218319    -2.866869     4.636518
 H    -1.017918    -4.656455     4.587885
 H     0.148246    -4.543930     3.265454
 C     0.815132    -1.805637     3.698748
 H    -0.462703    -2.371382     5.352202
 H     1.020808    -3.322324     5.239688
 H     1.298398    -1.021864     4.303178
 H     1.600491    -2.251630     3.063673
 C    -7.831237    -0.077657     0.587416
 C    -8.404992     0.921112     1.619168
 H    -8.211788     1.966216     1.332075
 H    -9.497250     0.799500     1.710977
 H    -7.959111     0.759937     2.613737
 C    -8.492662     0.172130    -0.787898
 H    -9.586078     0.044657    -0.720594
 H    -8.299602     1.191316    -1.156621
 H    -8.112046    -0.534403    -1.542412
 C     4.136803     4.614668     1.869747
 C     5.494602     4.491416     1.139887
 H     5.404813     4.714343     0.065674
 H     6.230518     5.194359     1.564843
 H     5.902199     3.472060     1.235515
 C     4.367338     4.331571     3.364961
 H     3.438204     4.430952     3.948122
 H     4.771144     3.320789     3.534475
 H     5.094089     5.049956     3.776134
 C    -3.979436     3.058546    -0.572366
 C    -3.454160     2.945392    -2.021385
 H    -4.263607     2.630973    -2.699961
 H    -3.072827     3.917573    -2.374262
 H    -2.642971     2.211526    -2.093395
 C    -2.886137     3.626470     0.363334
 H    -3.270669     3.721546     1.392515
 H    -1.997287     2.986390     0.384318
 H    -2.585421     4.631521     0.024204
 C     1.498278     3.224483    -2.267576
 C     0.004332     3.602653    -2.336320
 H    -0.198746     4.514600    -1.752226
 H    -0.298864     3.792809    -3.379677
 H    -0.617900     2.794230    -1.938732
 C     2.311168     4.394355    -2.856562
 H     2.008720     4.552122    -3.903672
 H     2.134067     5.340745    -2.322028
 H     3.394760     4.193799    -2.854062
 H    -1.047601    -0.747071     3.432790
 H    -3.583769    -2.409144     1.765990
 H     1.403036     0.700044     3.197790
 C     3.611997     6.062760     1.730996
 H     2.645934     6.182452     2.246575
 H     3.465841     6.347729     0.677917
 H     4.325806     6.778477     2.171870
 C     1.753972     1.992785    -3.163284
 H     1.132817     1.142894    -2.856106
 H     2.814941     1.698162    -3.127720
 H     1.511731     2.235374    -4.211437
 C    -8.194837    -1.502074     1.043039
 H    -7.784142    -1.730739     2.039213
 H    -7.826715    -2.263591     0.337904
 H    -9.289547    -1.608817     1.105432
 C    -5.139396     4.074874    -0.576363
 H    -5.591752     4.191306     0.421645
 H    -5.936745     3.805449    -1.286495
 H    -4.754924     5.060511    -0.882480
 O     1.566635    -2.155688    -2.349426
 C     2.691721    -1.314974    -2.074260
 H     2.347519    -0.337370    -1.716375
 C     3.566331    -1.949247    -0.997348
 C     3.480114    -1.185065    -3.372892
 O     3.619262    -3.121035    -0.725689
 O     4.335812    -1.004001    -0.424629
 H     3.787131    -2.179198    -3.729736
 H     2.858649    -0.702433    -4.139897
 H     4.383229    -0.583406    -3.203045
 C     5.359840    -1.449828     0.461221
 H     4.957861    -2.230088     1.126213
 C     6.485613    -2.086037    -0.358997
 C     5.840578    -0.246106     1.262723
 O     6.582649    -2.042551    -1.557814
 O     7.366952    -2.687236     0.452857
 H     6.241982     0.528754     0.592389
 H     5.000389     0.186562     1.824431
 H     6.626316    -0.553859     1.966646
 C     8.485433    -3.318524    -0.177208
 H     9.083898    -3.756564     0.630617
 H     8.146402    -4.102010    -0.871091
 H     9.081117    -2.584600    -0.740478
  134
Fej-Al-RR_RR-re-FM2-TS1 E= -3090.7531
Al    -0.621725    -0.212256     0.234810
 N    -1.723716    -1.115347     1.667915
 N     0.429606     0.264843     1.909005
 C    -0.868788    -1.615266     2.738682
 C    -3.007673    -0.979442     1.783717
 O     0.645139     0.657287    -0.774875
 O    -1.870143     1.177790     0.320170
 C    -0.047997    -0.364791     3.156089
 C     1.339248     1.185097     1.948882
 C    -1.524847    -2.275329     3.950397
 H    -0.160579    -2.326237     2.283573
 C    -3.800344    -0.048870     1.025591
 H    -3.540590    -1.536792     2.570424
 C     1.563660     1.548133    -0.524531
 C    -3.167975     1.092406     0.418540
 C     1.018070    -0.728994     4.197810
 H    -0.771128     0.335247     3.620687
 C     1.918321     1.873906     0.824383
 H     1.745994     1.483069     2.927199
 C    -0.453457    -2.655239     4.983327
 H    -2.092183    -3.167729     3.636446
 H    -2.248874    -1.582989     4.416587
 C    -5.212171    -0.152508     1.105717
 C     2.270769     2.212084    -1.590011
 C    -4.025235     2.170550    -0.011470
 C     0.378205    -1.436060     5.401884
 H     1.543023     0.175044     4.546849
 H     1.768720    -1.374015     3.717290
 C     2.898670     2.858865     1.103495
 H    -0.928346    -3.115364     5.865296
 H     0.213561    -3.421972     4.550785
 C    -6.042194     0.832002     0.603788
 H    -5.623203    -1.040045     1.591137
 C     1.996497     1.871148    -3.073750
 C     3.215661     3.172513    -1.235374
 C    -3.431098     3.490822    -0.548004
 C    -5.400880     1.982092     0.071554
 H     1.164077    -1.738634     6.113243
 H    -0.271995    -0.724577     5.943827
 C     3.557365     3.536570     0.093394
 H     3.116966     3.066157     2.152813
 C    -7.579881     0.753119     0.630545
 C     2.302140     0.378631    -3.340785
 C     0.520633     2.159244    -3.429523
 C     2.875808     2.703177    -4.028050
 H     3.737710     3.688163    -2.040060
 C    -2.617681     3.219620    -1.832134
 C    -2.518979     4.126492     0.529077
 C    -4.521536     4.523264    -0.894808
 H    -6.042836     2.784504    -0.289121
 C     4.611823     4.630813     0.344685
 C    -8.077424    -0.560978     1.259226
 C    -8.151273     1.928184     1.457769
 C    -8.125342     0.832470    -0.814341
 H     3.352506     0.139635    -3.111933
 H     1.656154    -0.271029    -2.739262
 H     2.127438     0.147370    -4.405365
 H     0.343775     1.947151    -4.497393
 H     0.271077     3.217206    -3.251453
 H    -0.160365     1.535809    -2.838761
 H     2.686942     3.784393    -3.933828
 H     3.951517     2.525915    -3.868562
 H     2.648836     2.421552    -5.068109
 H    -3.259778     2.790931    -2.618843
 H    -1.795683     2.522064    -1.640710
 H    -2.192038     4.160535    -2.219579
 H    -2.096557     5.074253     0.155411
 H    -3.093093     4.351391     1.443192
 H    -1.688937     3.459452     0.792881
 H    -5.140156     4.788626    -0.022427
 H    -5.190250     4.173403    -1.697409
 H    -4.042923     5.448900    -1.251311
 C     5.958647     4.217947    -0.293424
 C     4.847766     4.867765     1.847204
 C     4.136170     5.961476    -0.283302
 H    -7.722129    -1.442171     0.701923
 H    -7.751706    -0.664643     2.306381
 H    -9.178661    -0.587267     1.252386
 H    -7.871307     2.904717     1.033890
 H    -7.781350     1.895838     2.495063
 H    -9.252852     1.883360     1.486637
 H    -7.747727    -0.003798    -1.424086
 H    -7.829475     1.768293    -1.312792
 H    -9.227309     0.787495    -0.817381
 H     5.871811     4.072010    -1.381123
 H     6.329224     3.275970     0.142140
 H     6.722873     4.994793    -0.124359
 H     3.929433     5.194878     2.359772
 H     5.218053     3.961904     2.353087
 H     5.603336     5.656663     1.988941
 H     4.881486     6.757308    -0.117726
 H     3.982973     5.871247    -1.369655
 H     3.182939     6.287754     0.162001
 O    -1.610378    -0.931732    -1.238103
 C    -1.127736    -2.052946    -1.572208
 C    -1.950608    -3.292868    -1.235911
 O    -0.416900    -2.088632    -2.708893
 O    -1.346973    -4.522430    -1.674579
 C    -0.201554    -3.287359    -3.474797
 C    -0.681693    -4.590302    -2.838174
 O    -0.417793    -5.647891    -3.342065
 O     0.176417    -2.033291    -0.170522
 C     1.462024    -2.529015    -0.446360
 C     2.567027    -1.835097     0.351832
 O     2.592606    -1.721790     1.553559
 O     3.584311    -1.450729    -0.443974
 C     4.783310    -1.021467     0.201787
 C     5.489913    -2.241324     0.799039
 O     5.196747    -3.390656     0.594063
 O     6.510922    -1.849472     1.576738
 C     7.280638    -2.888730     2.186493
 H     8.057497    -2.387803     2.776759
 H     7.737863    -3.535443     1.422563
 H     6.646696    -3.509999     2.836658
 H    -1.985609    -3.364420    -0.143587
 H     0.891294    -3.404010    -3.554872
 C    -3.366947    -3.176971    -1.798562
 H    -3.930202    -4.088238    -1.549849
 H    -3.870726    -2.303934    -1.362372
 H    -3.359264    -3.060200    -2.893481
 C    -0.778750    -3.093493    -4.874070
 H    -0.532253    -3.967158    -5.493233
 H    -1.872638    -2.977617    -4.841943
 H    -0.346178    -2.191159    -5.328662
 C     1.593442    -4.021869    -0.100277
 H     1.410816    -4.166152     0.975249
 H     0.864505    -4.625204    -0.655096
 H     2.609137    -4.382022    -0.325657
 C     5.646881    -0.305971    -0.829776
 H     5.113435     0.576555    -1.209429
 H     6.587850     0.019551    -0.364643
 H     5.876793    -0.974603    -1.673073
 H     1.703923    -2.365651    -1.510975
 H     4.534467    -0.344010     1.032297
  134
Fej-Al-RR_RRre-FM2-TS2 E=-3090.7544 
Al     0.803048    -0.211268     0.485546
 O     0.219068     1.509631     0.036840
 C    -1.463597     0.779598     2.201296
 N    -0.472037    -0.048828     2.095275
 N     2.095473     0.005701     2.075424
 C     3.376508     0.180144     1.958102
 C     4.145699     0.208761     0.751157
 C     5.549310     0.355818     0.908275
 C     3.541393     0.085047    -0.543840
 H     5.933919     0.433254     1.927017
 C     6.398497     0.389973    -0.177593
 O     2.252820    -0.110205    -0.657265
 C     4.413240     0.192218    -1.690945
 C     5.779273     0.315163    -1.451679
 H     6.434332     0.370078    -2.318853
 C    -1.838576     1.758341     1.223242
 C    -3.047912     2.469727     1.436042
 C    -0.918355     2.128674     0.184968
 C    -3.407055     3.541447     0.643219
 H    -3.680855     2.143597     2.263964
 C    -1.287492     3.249386    -0.648643
 C    -2.494111     3.889393    -0.387593
 H    -2.764199     4.731034    -1.023811
 O    -0.579870    -0.865777    -0.803698
 C    -0.698662    -2.112801    -0.692746
 C    -0.090824    -3.150681    -1.644002
 O     0.713373    -2.164492     0.712659
 O     1.311478    -3.033683    -1.837974
 H    -0.325954    -4.137764    -1.214388
 C    -0.744876    -3.021417    -3.016676
 C     1.582923    -3.257847     0.576506
 C     2.190362    -3.258660    -0.831582
 H    -0.348463    -3.803774    -3.679674
 H    -0.509101    -2.038192    -3.448744
 H    -1.834770    -3.123245    -2.929852
 H     0.967157    -4.181351     0.644096
 C     2.669746    -3.371260     1.639392
 O     3.354902    -3.420400    -1.081207
 H     3.381496    -2.538276     1.576730
 H     3.236226    -4.301615     1.489335
 H     2.216234    -3.396580     2.640932
 C     0.102417    -0.694974     3.270652
 C     1.487036    -0.016114     3.419735
 C    -0.676927    -0.659032     4.586149
 H     0.280509    -1.746087     2.994010
 C     0.131271    -1.352623     5.691501
 H    -0.875825     0.383826     4.890666
 H    -1.657738    -1.147528     4.460168
 C     1.511699    -0.706698     5.856679
 H    -0.423306    -1.316466     6.643247
 H     0.252315    -2.421938     5.441616
 C     2.302569    -0.678331     4.540070
 H     1.384613     0.327346     6.225880
 H     2.094560    -1.238813     6.626116
 H     3.251784    -0.144845     4.703795
 H     2.564752    -1.704826     4.232718
 C    -4.692188     4.366479     0.840373
 C    -4.318521     5.829341     1.175747
 H    -3.728482     6.295851     0.372048
 H    -5.225665     6.439842     1.319980
 H    -3.721858     5.880445     2.100396
 C    -5.537385     4.342308    -0.454047
 H    -6.456344     4.938812    -0.329047
 H    -4.988301     4.755843    -1.313525
 H    -5.832716     3.312702    -0.712083
 C     7.928925     0.515459    -0.069619
 C     8.596584    -0.708473    -0.738553
 H     8.327876    -0.792647    -1.802616
 H     9.695169    -0.632040    -0.677980
 H     8.290461    -1.643705    -0.243589
 C     8.396895     0.575847     1.395375
 H     7.981243     1.448589     1.923756
 H     8.112377    -0.330321     1.953265
 H     9.494663     0.658137     1.436307
 C    -0.398547     3.689200    -1.828431
 C    -0.351570     2.533535    -2.856149
 H    -1.363027     2.327855    -3.243070
 H     0.288973     2.802584    -3.711204
 H     0.036934     1.609975    -2.409781
 C     1.019354     4.053211    -1.327886
 H     0.971195     4.898944    -0.621695
 H     1.498899     3.207808    -0.822167
 H     1.654161     4.359435    -2.175171
 C     3.879894     0.263252    -3.140389
 C     3.104253     1.589730    -3.289102
 H     3.767678     2.455355    -3.128670
 H     2.674093     1.672861    -4.301446
 H     2.284011     1.646617    -2.565028
 C     5.014330     0.260987    -4.185202
 H     4.571287     0.303611    -5.192427
 H     5.684931     1.129851    -4.091731
 H     5.623150    -0.655798    -4.132341
 H     1.284389     1.033960     3.712054
 H    -2.052919     0.791164     3.130606
 H     3.972853     0.311037     2.872958
 C     8.397590     1.806776    -0.779367
 H     7.941944     2.697440    -0.317924
 H     8.128021     1.809184    -1.846630
 H     9.493701     1.910311    -0.713916
 C     2.952730    -0.922080    -3.474586
 H     2.049549    -0.911500    -2.858698
 H     3.457204    -1.884340    -3.302758
 H     2.653583    -0.871018    -4.535240
 C    -5.557649     3.816480     1.988100
 H    -5.028052     3.849018     2.953252
 H    -5.868359     2.775689     1.804377
 H    -6.471624     4.422238     2.093555
 C    -0.954737     4.929890    -2.554610
 H    -1.030027     5.804814    -1.888940
 H    -1.945778     4.748657    -3.000112
 H    -0.274385     5.201152    -3.377011
 O    -1.797824    -2.671766    -0.162572
 C    -2.870870    -1.872080     0.331163
 H    -2.527685    -0.841064     0.487947
 C    -3.957677    -1.826852    -0.742732
 C    -3.377535    -2.489408     1.630451
 O    -3.902381    -2.345924    -1.826295
 O    -5.006411    -1.100742    -0.307946
 H    -3.739620    -3.513184     1.456594
 H    -2.561191    -2.519633     2.365788
 H    -4.208024    -1.893087     2.030936
 C    -6.162251    -1.076832    -1.145778
 H    -5.854317    -0.931243    -2.192719
 C    -6.862182    -2.436695    -1.059565
 C    -7.056833     0.064398    -0.679835
 O    -6.586418    -3.311295    -0.280131
 O    -7.843858    -2.508592    -1.968302
 H    -7.368801    -0.087687     0.364550
 H    -6.510590     1.016139    -0.747116
 H    -7.951784     0.120994    -1.314686
 C    -8.593811    -3.726672    -2.002868
 H    -9.333587    -3.606863    -2.803391
 H    -7.933525    -4.580374    -2.215752
 H    -9.096225    -3.902251    -1.039807
  134
Fej-Al-RR_RRre-INT1 E=-3090.77.31 
Al    -0.502179     0.164815     0.747834
 O    -1.962025     1.200819     0.464831
 C    -2.937586    -1.079442     1.879270
 N    -1.649465    -0.979776     1.964989
 N     0.693495     0.034320     2.370767
 C     1.870307     0.585907     2.467797
 C     2.502485     1.455845     1.526538
 C     3.806621     1.922387     1.844176
 C     1.816743     1.903259     0.351815
 H     4.264153     1.550236     2.762861
 C     4.468185     2.823162     1.033846
 O     0.620874     1.465827     0.081009
 C     2.484576     2.866005    -0.489353
 C     3.764583     3.264650    -0.119851
 H     4.269642     3.987585    -0.758133
 C    -3.780352    -0.212322     1.103422
 C    -5.158878    -0.524540     1.035240
 C    -3.258360     0.971078     0.495208
 C    -6.057289     0.311705     0.399274
 H    -5.484651    -1.464249     1.482930
 C    -4.193897     1.911496    -0.052488
 C    -5.535871     1.533111    -0.093686
 H    -6.241627     2.226096    -0.549153
 O    -0.082280    -1.224429    -0.306872
 C    -0.571336    -1.805284    -1.413642
 C    -1.294018    -3.177048    -1.226139
 O    -1.481659    -0.886870    -2.022905
 O    -2.697063    -2.993802    -0.936763
 H    -1.214797    -3.683513    -2.200312
 C    -0.693054    -4.073081    -0.168812
 C    -2.532660    -1.463953    -2.793388
 C    -3.409146    -2.281789    -1.836740
 H    -1.171671    -5.063290    -0.198560
 H    -0.840708    -3.644044     0.829925
 H     0.384623    -4.176773    -0.355253
 H    -2.107392    -2.151359    -3.552344
 C    -3.310643    -0.369359    -3.495434
 O    -4.612343    -2.286557    -1.821493
 H    -3.768327     0.307792    -2.762035
 H    -4.112290    -0.812407    -4.102644
 H    -2.637989     0.206737    -4.146633
 C    -0.840549    -1.762695     2.892096
 C     0.153971    -0.751218     3.499670
 C    -1.562307    -2.570457     3.971929
 H    -0.235770    -2.459747     2.283775
 C    -0.546724    -3.273381     4.883423
 H    -2.203069    -1.899029     4.571941
 H    -2.226826    -3.316812     3.507810
 C     0.452247    -2.280939     5.486903
 H    -1.074978    -3.817981     5.682622
 H     0.000838    -4.034136     4.298805
 C     1.168100    -1.454392     4.408484
 H    -0.081471    -1.597101     6.171728
 H     1.197712    -2.812233     6.100478
 H     1.830148    -0.724681     4.900409
 H     1.811239    -2.108542     3.792800
 C    -7.539787    -0.039152     0.182837
 C    -8.445378     1.041013     0.815258
 H    -8.264108     2.037885     0.384357
 H    -9.508445     0.799215     0.649498
 H    -8.278007     1.110783     1.902317
 C    -7.808089    -0.123189    -1.338882
 H    -8.854997    -0.411652    -1.532447
 H    -7.632663     0.843125    -1.837629
 H    -7.146359    -0.868767    -1.806200
 C     5.869909     3.384940     1.339306
 C     6.822452     3.100389     0.155347
 H     6.467500     3.559158    -0.780002
 H     7.826513     3.506357     0.361911
 H     6.922699     2.017988    -0.020880
 C     6.477306     2.755339     2.605679
 H     5.869122     2.962977     3.500172
 H     6.584938     1.663094     2.510003
 H     7.480650     3.171622     2.787385
 C    -3.735705     3.286764    -0.584431
 C    -2.840576     3.097300    -1.829887
 H    -3.417383     2.645103    -2.651752
 H    -2.465334     4.072167    -2.181558
 H    -1.980561     2.451078    -1.616865
 C    -2.967362     4.043530     0.525772
 H    -3.620233     4.222057     1.396153
 H    -2.088199     3.481138     0.862041
 H    -2.629386     5.024040     0.151899
 C     1.783242     3.482875    -1.717732
 C     0.568126     4.300472    -1.223252
 H     0.894098     5.117362    -0.558950
 H     0.036679     4.750571    -2.077761
 H    -0.140221     3.668455    -0.675187
 C     2.706677     4.440404    -2.496831
 H     2.159590     4.843545    -3.363163
 H     3.031143     5.300347    -1.889928
 H     3.604321     3.931132    -2.882873
 H    -0.443049    -0.053022     4.119589
 H    -3.461329    -1.851866     2.460288
 H     2.458245     0.397258     3.376366
 C     5.773168     4.912975     1.559679
 H     5.111441     5.147714     2.408544
 H     5.375538     5.431026     0.673494
 H     6.768073     5.337426     1.774192
 C     1.322832     2.386713    -2.706099
 H     0.603822     1.698437    -2.247232
 H     2.184809     1.804345    -3.070065
 H     0.840635     2.851221    -3.581927
 C    -7.899238    -1.400544     0.804668
 H    -7.739687    -1.409413     1.895019
 H    -7.307853    -2.215853     0.360246
 H    -8.962908    -1.624416     0.625613
 C    -4.924306     4.175681    -1.001142
 H    -5.618755     4.360933    -0.166196
 H    -5.497145     3.745305    -1.837556
 H    -4.544006     5.152985    -1.337671
 O     0.445709    -2.147258    -2.348017
 C     1.665552    -1.448075    -2.337970
 H     1.542076    -0.427512    -1.946499
 C     2.670134    -2.160999    -1.432380
 C     2.195380    -1.391239    -3.772895
 O     2.538200    -3.242535    -0.918980
 O     3.790861    -1.412884    -1.292925
 H     2.308340    -2.408450    -4.176559
 H     1.482401    -0.837777    -4.400853
 H     3.174139    -0.893673    -3.805471
 C     4.880409    -2.021590    -0.608567
 H     4.519531    -2.497706     0.316185
 C     5.478225    -3.126458    -1.483800
 C     5.901925    -0.934708    -0.296888
 O     5.269136    -3.276444    -2.658908
 O     6.306399    -3.893932    -0.756994
 H     6.269457    -0.474201    -1.226388
 H     5.434379    -0.151224     0.316736
 H     6.753345    -1.364215     0.250022
 C     6.956542    -4.959678    -1.453464
 H     7.585940    -5.469854    -0.714117
 H     6.215306    -5.657319    -1.871117
 H     7.573234    -4.570156    -2.277492
  134
Fej-Al-RR_RRsi-FM1-TS1 E=-3090.7544 
Al     0.803179     0.375993     0.682532
 O     0.114119     1.689277    -0.444582
 C    -1.426005     1.814184     1.934005
 N    -0.258429     1.289076     2.139773
 N     2.276063     1.410185     1.682012
 C     3.532131     1.372069     1.370057
 C     4.133804     0.665235     0.273300
 C     5.542177     0.774992     0.151183
 C     3.362256    -0.107933    -0.653704
 H     6.063043     1.381924     0.894109
 C     6.238137     0.144675    -0.862235
 O     2.065564    -0.201959    -0.535090
 C     4.077095    -0.767833    -1.720912
 C     5.459741    -0.613647    -1.772492
 H     5.992161    -1.114562    -2.579165
 C    -1.979539     2.082315     0.635487
 C    -3.338855     2.462618     0.532830
 C    -1.089796     2.199419    -0.483267
 C    -3.850418     2.997604    -0.634877
 H    -3.970990     2.306369     1.408327
 C    -1.557601     2.947467    -1.622328
 C    -2.911571     3.269828    -1.664866
 H    -3.282982     3.777676    -2.554133
 C     0.515022     1.505952     3.354296
 C     1.817257     2.184781     2.848176
 C    -0.128264     2.307621     4.485508
 H     0.810963     0.517551     3.743558
 C     0.866755     2.488869     5.640166
 H    -0.444640     3.298169     4.112492
 H    -1.038236     1.797694     4.843248
 C     2.167547     3.144015     5.161650
 H     0.408690     3.090936     6.441733
 H     1.095238     1.502761     6.083444
 C     2.813020     2.375613     3.998827
 H     1.953122     4.178162     4.836364
 H     2.884347     3.225446     5.995046
 H     3.704838     2.925429     3.659249
 H     3.160380     1.384850     4.342534
 C    -5.340114     3.321202    -0.847446
 C    -5.524175     4.833795    -1.108110
 H    -4.968166     5.168720    -1.997191
 H    -6.588042     5.072543    -1.274696
 H    -5.171508     5.428443    -0.249962
 C    -5.862660     2.519815    -2.063461
 H    -6.933483     2.727643    -2.230545
 H    -5.327926     2.788246    -2.987793
 H    -5.737165     1.436163    -1.911043
 C     7.765176     0.233031    -1.040147
 C     8.381682    -1.183368    -0.967349
 H     7.981105    -1.846415    -1.749529
 H     9.475597    -1.137721    -1.099669
 H     8.174917    -1.653650     0.007265
 C     8.421247     1.097779     0.051259
 H     8.045983     2.133268     0.034919
 H     8.248598     0.687090     1.058733
 H     9.510676     1.139097    -0.106461
 C    -0.588637     3.398114    -2.738323
 C     0.019121     2.184045    -3.470318
 H    -0.766433     1.576522    -3.947597
 H     0.710429     2.522950    -4.260193
 H     0.576182     1.549001    -2.774172
 C     0.546769     4.240260    -2.106653
 H     0.139805     5.136143    -1.609470
 H     1.111128     3.656402    -1.367657
 H     1.248906     4.577314    -2.887504
 C     3.344110    -1.610633    -2.787263
 C     2.364283    -0.709894    -3.569005
 H     2.904825     0.088205    -4.102800
 H     1.808380    -1.300624    -4.316250
 H     1.643192    -0.237585    -2.894099
 C     4.310079    -2.239550    -3.810820
 H     3.730977    -2.830831    -4.537570
 H     4.869941    -1.481150    -4.380677
 H     5.035389    -2.921004    -3.338216
 H     1.517900     3.185032     2.476927
 H    -2.011012     2.189637     2.787645
 H     4.247996     1.931564     1.989577
 C     8.092569     0.861905    -2.414548
 H     7.670952     1.876593    -2.493952
 H     7.685725     0.265928    -3.245946
 H     9.183517     0.932741    -2.560167
 C     2.577649    -2.765984    -2.107880
 H     1.859963    -2.395298    -1.367891
 H     3.279808    -3.441267    -1.592185
 H     2.035085    -3.358488    -2.864142
 C    -6.187623     2.937540     0.378709
 H    -5.891139     3.501716     1.277392
 H    -6.106554     1.863282     0.607404
 H    -7.249087     3.161555     0.185916
 C    -1.287325     4.279126    -3.792330
 H    -1.735412     5.183714    -3.351085
 H    -2.075742     3.734613    -4.335936
 H    -0.546576     4.607816    -4.538216
 O    -1.605921    -5.403664     0.885522
 C    -0.915933    -4.535197     1.345739
 C     0.600595    -4.457027     1.172036
 O    -1.437798    -3.541975     2.086186
 O     1.040407    -3.093542     1.002666
 H     1.047633    -4.836870     2.112542
 C     1.101569    -5.284666     0.007291
 C    -0.542928    -2.625833     2.747153
 C     0.535421    -2.118424     1.785843
 H     2.196157    -5.223057    -0.055181
 H     0.669631    -4.927296    -0.937553
 H     0.800990    -6.331248     0.150880
 H     0.032437    -3.199785     3.503171
 C    -1.389319    -1.592827     3.455795
 O     1.250759    -1.132715     2.056484
 H    -1.968518    -1.014433     2.726660
 H    -0.748262    -0.926688     4.046059
 H    -2.078212    -2.111214     4.138479
 O    -0.481541    -1.019195     0.432559
 C    -1.279416    -1.613502    -0.540147
 H    -0.898910    -2.633876    -0.748368
 C    -2.712027    -1.792284    -0.024237
 C    -1.335894    -0.889577    -1.891139
 O    -3.261420    -1.129394     0.820421
 O    -3.306754    -2.823934    -0.660189
 H    -1.819812     0.090927    -1.801483
 H    -0.320190    -0.753694    -2.281052
 H    -1.917688    -1.493025    -2.603297
 C    -4.641449    -3.144023    -0.284364
 H    -4.748392    -3.028663     0.805889
 C    -5.607447    -2.150916    -0.932064
 C    -4.901701    -4.588736    -0.696153
 O    -5.312249    -1.308908    -1.740072
 O    -6.854205    -2.355900    -0.474496
 H    -4.804770    -4.704635    -1.786504
 H    -4.160536    -5.236045    -0.205599
 H    -5.913469    -4.892537    -0.393249
 C    -7.874114    -1.502627    -0.996987
 H    -8.818288    -1.852065    -0.561392
 H    -7.688735    -0.456137    -0.711088
 H    -7.912602    -1.563745    -2.094867
134
Fej-Al-FM1-RR-RRsi-TS2 E=-3090.758667
Al    -0.581076    -0.463891    -0.258835
 O    -0.799917     1.376250    -0.155505
 C     1.637348     0.977406    -1.586271
 N     0.928661    -0.106502    -1.585670
 N    -1.458756    -0.827998    -2.073921
 C    -2.729733    -0.671586    -2.273581
 C    -3.751469    -0.569556    -1.272381
 C    -5.072692    -0.343065    -1.734212
 C    -3.460663    -0.748176     0.120513
 H    -5.212128    -0.207609    -2.808361
 C    -6.145378    -0.295639    -0.865867
 O    -2.222317    -0.890364     0.526851
 C    -4.584644    -0.791074     1.026194
 C    -5.849848    -0.541515     0.498317
 H    -6.690267    -0.545523     1.189550
 C     1.385325     2.133756    -0.767810
 C     2.364396     3.158118    -0.747591
 C     0.094142     2.329925    -0.170695
 C     2.125388     4.381640    -0.150008
 H     3.321803     2.947268    -1.228134
 C    -0.201471     3.635235     0.363154
 C     0.821567     4.578953     0.375323
 H     0.605823     5.552088     0.813409
 C     0.882004    -1.019395    -2.720102
 C    -0.567698    -0.896851    -3.243974
 C     1.884851    -0.870123    -3.862699
 H     0.974622    -2.037633    -2.314914
 C     1.618248    -1.963145    -4.912131
 H     1.793582     0.126222    -4.331387
 H     2.914763    -0.955012    -3.478014
 C     0.162506    -1.957767    -5.403132
 H     2.304828    -1.840676    -5.765576
 H     1.848554    -2.948659    -4.469370
 C    -0.850588    -2.021323    -4.248220
 H    -0.018399    -1.036866    -5.986960
 H    -0.005177    -2.798836    -6.095551
 H    -1.875657    -1.943612    -4.645066
 H    -0.783782    -2.991187    -3.725208
 C     3.168722     5.510882    -0.061605
 C     2.646579     6.766701    -0.797353
 H     1.705669     7.137711    -0.362844
 H     3.383469     7.584982    -0.738203
 H     2.460675     6.551338    -1.861792
 C     3.427920     5.857359     1.423135
 H     4.169760     6.668894     1.508782
 H     2.511090     6.191385     1.932676
 H     3.813178     4.982439     1.970474
 C    -7.596000    -0.023589    -1.304100
 C    -8.485635    -1.236557    -0.944986
 H    -8.487410    -1.439658     0.137024
 H    -9.529978    -1.055522    -1.249161
 H    -8.134366    -2.147485    -1.455502
 C    -7.701332     0.216449    -2.820816
 H    -7.103633     1.084614    -3.140762
 H    -7.369603    -0.660230    -3.399557
 H    -8.748617     0.416187    -3.097530
 C    -1.608150     3.974067     0.904241
 C    -1.952127     3.065180     2.105418
 H    -1.222572     3.199838     2.920578
 H    -2.949161     3.321153     2.501150
 H    -1.959049     2.008744     1.815559
 C    -2.654737     3.780989    -0.219817
 H    -2.444932     4.454441    -1.067248
 H    -2.660449     2.747591    -0.587756
 H    -3.663429     4.018841     0.157150
 C    -4.434598    -1.174149     2.517138
 C    -3.401020    -0.281856     3.235775
 H    -3.717585     0.772430     3.216334
 H    -3.305375    -0.585925     4.290929
 H    -2.416334    -0.346549     2.763774
 C    -5.757268    -1.040246     3.299740
 H    -5.581464    -1.315036     4.351509
 H    -6.141856    -0.007980     3.289790
 H    -6.546258    -1.707392     2.919302
 H    -0.635545     0.071844    -3.778568
 H     2.449612     1.084837    -2.322644
 H    -3.093200    -0.611083    -3.312918
 C    -8.127823     1.234055    -0.578526
 H    -7.517797     2.118069    -0.823326
 H    -8.115683     1.112986     0.515619
 H    -9.168504     1.443111    -0.877456
 C    -4.010485    -2.660303     2.588580
 H    -3.101295    -2.846917     2.005027
 H    -4.804331    -3.310005     2.186579
 H    -3.819335    -2.961015     3.632248
 C     4.509335     5.105772    -0.700065
 H     4.401257     4.877591    -1.772429
 H     4.949910     4.226370    -0.204190
 H     5.232365     5.931948    -0.610846
 C    -1.710049     5.435429     1.383304
 H    -1.500715     6.155116     0.575869
 H    -1.028115     5.649225     2.221551
 H    -2.734075     5.629617     1.738848
 O     0.988179    -1.134294     4.690720
 C     0.658351    -1.353216     3.555698
 C     0.537762    -0.219785     2.510167
 O     0.393509    -2.643642     3.210859
 O     0.510665    -0.694492     1.200832
 H    -0.412430     0.290978     2.770465
 C     1.682279     0.774133     2.744717
 C    -0.266048    -3.057147     2.019578
 C     0.577785    -2.838544     0.775547
 H     1.555183     1.645909     2.088942
 H     2.645739     0.293802     2.517542
 H     1.693598     1.105226     3.791853
 H    -1.185013    -2.481600     1.862236
 C    -0.592868    -4.538391     2.193623
 O     0.086440    -2.583347    -0.333808
 H     0.329533    -5.114778     2.356851
 H    -1.113504    -4.926195     1.304996
 H    -1.245446    -4.664724     3.069177
 O     1.833095    -3.225644     0.955104
 C     2.809913    -3.050594    -0.072876
 H     2.327038    -2.673115    -0.981195
 C     3.823650    -2.015258     0.405758
 C     3.494766    -4.389283    -0.338186
 O     4.058666    -1.724394     1.544599
 O     4.476102    -1.496596    -0.663776
 H     3.914003    -4.788630     0.596741
 H     2.768468    -5.109504    -0.742941
 H     4.316972    -4.256030    -1.054665
 C     5.632150    -0.708412    -0.377986
 H     5.413134    -0.020575     0.453005
 C     6.760330    -1.637723     0.081943
 C     6.004710     0.064916    -1.636352
 O     6.731920    -2.840255     0.028804
 O     7.795062    -0.920480     0.536173
 H     6.209368    -0.623795    -2.470119
 H     5.179726     0.732489    -1.924647
 H     6.900549     0.672883    -1.448866
 C     8.927655    -1.658786     1.006717
 H     9.659198    -0.913756     1.341438
 H     8.639542    -2.314889     1.841215
 H     9.350729    -2.277478     0.201227
  134
Fej-Al-FM2-RR_RRsi-TS1 E=-3090.7473 
Al     0.405113     0.123400    -0.005258
 N    -0.117365     1.579345     1.324843
 N     0.203763    -0.905391     1.758484
 C    -1.083970     1.096429     2.294868
 C     0.467133     2.728258     1.410041
 O     0.935086    -1.480897    -0.789204
 O     2.121861     0.819233     0.081495
 C    -0.427776    -0.179379     2.875103
 C     0.927224    -1.951626     2.027060
 C    -1.552563     2.014133     3.423292
 H    -1.975979     0.794716     1.725607
 C     1.681126     3.083199     0.724195
 H     0.072476     3.483735     2.107323
 C     1.565643    -2.523298    -0.325020
 C     2.523821     2.062803     0.169498
 C    -1.445286    -0.963817     3.713408
 H     0.379216     0.162395     3.553090
 C     1.642384    -2.763903     1.088645
 H     1.014522    -2.271230     3.079255
 C    -2.557058     1.258546     4.310699
 H    -2.023173     2.920498     3.008556
 H    -0.691313     2.345602     4.031189
 C     2.105555     4.432202     0.795444
 C     2.180751    -3.496093    -1.197044
 C     3.852969     2.450474    -0.230350
 C    -1.988445    -0.067842     4.838908
 H    -0.984338    -1.869431     4.140580
 H    -2.272619    -1.303019     3.066120
 C     2.389526    -3.850324     1.613779
 H    -2.869128     1.896820     5.153386
 H    -3.469571     1.056105     3.721839
 C     3.347908     4.828923     0.336131
 H     1.413518     5.152507     1.236115
 C     1.995484    -3.443263    -2.730475
 C     2.905380    -4.526535    -0.605567
 C     4.867393     1.407794    -0.747013
 C     4.191494     3.798975    -0.152073
 H    -2.759851    -0.609440     5.410653
 H    -1.170949     0.147369     5.550929
 C     3.056440    -4.735597     0.790850
 H     2.416908    -3.961670     2.699300
 C     3.844031     6.286677     0.354594
 C     0.491916    -3.615751    -3.044260
 C     2.500174    -2.106337    -3.314325
 C     2.752566    -4.575139    -3.452532
 H     3.393212    -5.241891    -1.265805
 C     4.338801     0.780637    -2.055033
 C     5.084416     0.307490     0.319532
 C     6.244273     2.030198    -1.050379
 H     5.186522     4.089489    -0.485845
 C     3.908804    -5.910251     1.305534
 C     2.795934     7.243449     0.950624
 C     5.131016     6.393423     1.205093
 C     4.147540     6.744810    -1.090957
 H     0.122305    -4.588360    -2.680961
 H    -0.093559    -2.820276    -2.569202
 H     0.316644    -3.570891    -4.132093
 H     2.347334    -2.091141    -4.406558
 H     3.577048    -1.980060    -3.125398
 H     1.972872    -1.251576    -2.875810
 H     3.840888    -4.516082    -3.292267
 H     2.411136    -5.575108    -3.141694
 H     2.576367    -4.493119    -4.536491
 H     4.218885     1.549574    -2.835680
 H     3.369857     0.295753    -1.895688
 H     5.048911     0.025138    -2.431333
 H     5.810422    -0.437253    -0.047555
 H     5.488953     0.741456     1.249031
 H     4.147339    -0.210809     0.555964
 H     6.698717     2.493724    -0.160053
 H     6.194595     2.789562    -1.846805
 H     6.930049     1.240989    -1.396684
 C     3.339913    -7.245251     0.771027
 C     3.923864    -5.977367     2.843118
 C     5.366083    -5.742920     0.815788
 H     1.858502     7.235872     0.372441
 H     2.556005     6.989316     1.995277
 H     3.181355     8.275450     0.942231
 H     5.939795     5.760472     0.808878
 H     4.942967     6.082448     2.245246
 H     5.501125     7.432238     1.220947
 H     3.242544     6.695594    -1.717208
 H     4.915905     6.115907    -1.566326
 H     4.514959     7.784776    -1.100781
 H     3.341597    -7.282581    -0.329146
 H     2.302338    -7.395750     1.109509
 H     3.942915    -8.095395     1.131165
 H     4.343940    -5.062207     3.289347
 H     2.914194    -6.128395     3.257135
 H     4.546312    -6.822947     3.175980
 H     5.992026    -6.580040     1.167432
 H     5.429897    -5.719803    -0.283069
 H     5.804265    -4.805983     1.194832
 O    -0.068113     1.155465    -1.510604
 C    -1.352653     1.115554    -1.624131
 C    -1.912207     0.821235    -3.016993
 O    -2.026815     2.157146    -1.037106
 O    -3.344933     0.685351    -2.969973
 C    -3.160311     2.734378    -1.697427
 C    -4.039528     1.683545    -2.378588
 O    -5.236539     1.739348    -2.452423
 O    -1.544047    -0.202683    -0.542006
 C    -2.507580    -1.172215    -0.181731
 C    -3.781289    -0.555484     0.385751
 O    -4.134021     0.591613     0.261816
 O    -4.521262    -1.475866     1.039775
 C    -5.871866    -1.090854     1.340904
 C    -6.603984    -0.832908     0.016568
 O    -6.357613    -1.415375    -1.008210
 O    -7.556401     0.088569     0.165665
 C    -8.250468     0.472920    -1.032332
 H    -8.987198     1.224684    -0.724547
 H    -8.752868    -0.394920    -1.484535
 H    -7.536030     0.897305    -1.752623
 H    -1.673723     1.745683    -3.577407
 H    -2.781236     3.379160    -2.518236
 C    -3.919411     3.597744    -0.709592
 H    -4.751187     4.099892    -1.222592
 H    -4.324806     2.975652     0.097444
 H    -3.245044     4.358117    -0.289849
 C    -1.306127    -0.337128    -3.773198
 H    -1.493747    -1.292376    -3.276598
 H    -1.731045    -0.374372    -4.786826
 H    -0.220526    -0.190536    -3.842058
 C    -2.888116    -2.179519    -1.276306
 H    -3.417982    -1.691453    -2.104159
 H    -1.982272    -2.673729    -1.649119
 H    -3.555769    -2.941602    -0.851868
 C    -6.510348    -2.227782     2.124179
 H    -5.953767    -2.409390     3.055585
 H    -7.548424    -1.968109     2.379387
 H    -6.510767    -3.151008     1.525881
 H    -5.869697    -0.156281     1.920250
 H    -2.045110    -1.746136     0.640392
  134
Fej-Al-RR_RRsi-FM2-TS2 E=-3090.7510 
Al    -0.819425     0.098316     0.830335
 N    -2.417737    -0.739227     1.805180
 N    -1.473210     1.630441     2.003811
 C    -2.465598    -0.262456     3.179776
 C    -3.400481    -1.369023     1.240979
 O     0.404898     1.261767     0.044759
 O    -1.985784     0.236876    -0.624430
 C    -2.441222     1.281782     3.056660
 C    -1.318736     2.878100     1.679372
 C    -3.602766    -0.706368     4.099696
 H    -1.517783    -0.561040     3.654754
 C    -3.589705    -1.479485    -0.177600
 H    -4.197372    -1.798458     1.868887
 C     0.472420     2.558990    -0.046934
 C    -2.919202    -0.564633    -1.059356
 C    -2.200905     1.912513     4.434560
 H    -3.448042     1.585880     2.707139
 C    -0.429031     3.403665     0.685868
 H    -1.910358     3.636880     2.218411
 C    -3.406520    -0.078309     5.489943
 H    -3.626397    -1.805904     4.180925
 H    -4.576771    -0.392924     3.683167
 C    -4.598376    -2.357078    -0.649163
 C     1.475673     3.211389    -0.855546
 C    -3.367994    -0.521202    -2.429980
 C    -3.283958     1.451579     5.423343
 H    -2.200093     3.012176     4.364225
 H    -1.199670     1.618345     4.795055
 C    -0.426884     4.811824     0.507843
 H    -4.241270    -0.361941     6.151166
 H    -2.493095    -0.498182     5.947317
 C    -4.978013    -2.377224    -1.977475
 H    -5.072571    -3.015762     0.081225
 C     2.620716     2.408103    -1.509179
 C     1.410801     4.595091    -0.982583
 C    -2.775142     0.495365    -3.428565
 C    -4.343551    -1.430971    -2.825281
 H    -3.072029     1.857276     6.425901
 H    -4.255475     1.879553     5.115539
 C     0.461861     5.436602    -0.344344
 H    -1.155865     5.389312     1.079301
 C    -6.045086    -3.327028    -2.551519
 C     3.420928     1.694269    -0.394077
 C     2.065637     1.374354    -2.512681
 C     3.606900     3.309936    -2.277155
 H     2.153392     5.079556    -1.614894
 C    -1.264207     0.228584    -3.603126
 C    -3.002535     1.935546    -2.908979
 C    -3.430540     0.400475    -4.820168
 H    -4.656222    -1.414463    -3.868371
 C     0.485949     6.955418    -0.596567
 C    -6.617497    -4.267295    -1.475496
 C    -7.213615    -2.503594    -3.141664
 C    -5.417779    -4.196048    -3.666115
 H     3.856434     2.427468     0.303609
 H     2.786177     1.012593     0.185245
 H     4.249455     1.115332    -0.832966
 H     2.886429     0.764910    -2.925980
 H     1.559859     1.875868    -3.352696
 H     1.338538     0.709125    -2.034131
 H     3.123348     3.842705    -3.111136
 H     4.088885     4.054918    -1.624680
 H     4.406050     2.686415    -2.709020
 H    -1.090868    -0.781214    -4.010039
 H    -0.737731     0.312185    -2.646333
 H    -0.826078     0.956050    -4.306644
 H    -2.580252     2.665335    -3.619823
 H    -4.079916     2.147760    -2.809700
 H    -2.526244     2.089436    -1.933083
 H    -4.513801     0.598216    -4.786126
 H    -3.274298    -0.582879    -5.291578
 H    -2.979694     1.154699    -5.484144
 C     1.848881     7.537673    -0.155238
 C    -0.622551     7.684065     0.183832
 C     0.274247     7.231864    -2.103298
 H    -5.836425    -4.902322    -1.028269
 H    -7.111688    -3.710094    -0.663940
 H    -7.370623    -4.935231    -1.922678
 H    -6.880219    -1.836828    -3.951687
 H    -7.684695    -1.877452    -2.367140
 H    -7.986999    -3.169869    -3.559021
 H    -4.589249    -4.805310    -3.271175
 H    -5.017861    -3.582916    -4.488311
 H    -6.169566    -4.878804    -4.096221
 H     2.687630     7.083817    -0.705115
 H     2.021611     7.365129     0.919102
 H     1.884275     8.624929    -0.336136
 H    -1.625157     7.328228    -0.101607
 H    -0.510496     7.556714     1.272204
 H    -0.582128     8.764431    -0.026867
 H     0.292912     8.315882    -2.305277
 H     1.057872     6.766295    -2.720736
 H    -0.696656     6.837734    -2.443327
 O    -0.209675    -1.662496    -0.023346
 C     0.528903    -2.281776     0.774443
 C     0.005011    -3.110944     1.943228
 O     0.444783    -0.610948     2.018503
 O     0.880245    -3.106158     3.073714
 C     1.079314    -0.598308     3.244305
 C     1.282318    -2.025642     3.796861
 O     1.819168    -2.217910     4.855234
 O     1.779805    -2.591023     0.487952
 C     2.388284    -2.076946    -0.708820
 C     3.858993    -1.855498    -0.367271
 O     4.331871    -1.850946     0.736655
 O     4.569761    -1.625772    -1.492235
 C     5.984771    -1.512510    -1.341210
 C     6.561577    -2.900605    -1.043938
 O     5.956425    -3.936685    -1.131402
 O     7.850466    -2.798028    -0.692389
 C     8.526149    -4.021213    -0.384753
 H     9.552932    -3.743689    -0.117855
 H     8.524867    -4.696485    -1.253529
 H     8.035755    -4.530858     0.457796
 H    -0.968721    -2.686787     2.215048
 H     0.461719    -0.097908     4.022555
 C     2.437458     0.118442     3.212663
 H     2.896561     0.110343     4.211418
 H     3.116757    -0.382145     2.507041
 H     2.289825     1.158764     2.887131
 C    -0.159948    -4.572761     1.537284
 H     0.815489    -5.004150     1.270715
 H    -0.576506    -5.141528     2.381258
 H    -0.842886    -4.657769     0.678241
 C     6.549203    -0.920775    -2.626712
 H     6.120971     0.076829    -2.802141
 H     7.641222    -0.828746    -2.546001
 H     6.307065    -1.562520    -3.487210
 C     2.170858    -3.048813    -1.864082
 H     2.630772    -4.023339    -1.643104
 H     1.093301    -3.177676    -2.037721
 H     2.629603    -2.648892    -2.777894
 H     1.942535    -1.099197    -0.944286
 H     6.212916    -0.868560    -0.477877
  134
Fej-Al-RR_SSre-FM1-TS1 E=-3090.7516
Al     0.891386     0.084621     0.560470
 O     0.063778     1.699360     0.175933
 O     2.228083     0.393238    -0.680079
 N    -0.286229     0.024559     2.204360
 N     2.259987     0.453692     2.070448
 O     1.467449    -1.817930     0.930622
 C     0.561451    -2.576497     0.499768
 O    -0.384043    -2.965392     1.386575
 C    -1.075613    -4.213789     1.212940
 C    -1.361277    -4.504304    -0.260413
 O    -0.358875    -4.178837    -1.097896
 C     0.863264    -3.646854    -0.547358
 H    -0.394998    -5.021619     1.552847
 C    -2.320902    -4.199490     2.075913
 H     1.358649    -4.455317     0.027694
 C     1.768147    -3.224001    -1.678759
 C    -1.481726     0.518483     2.250023
 C     3.538011     0.393992     1.882253
 C     4.225983     0.325872     0.619459
 C     5.638620     0.229932     0.675497
 C     3.533844     0.388409    -0.632771
 H     6.096962     0.170380     1.664630
 C     6.415373     0.209893    -0.468047
 C     4.338129     0.471087    -1.829241
 C     5.719436     0.353887    -1.694052
 H     6.318928     0.388959    -2.602204
 C    -2.034548     1.428308     1.283082
 C    -3.397079     1.789396     1.403810
 C    -1.156347     2.125480     0.391901
 C    -3.928374     2.852813     0.696745
 H    -4.014299     1.194671     2.079142
 C    -1.655206     3.330775    -0.218796
 C    -3.010320     3.617378    -0.066868
 H    -3.399231     4.500147    -0.572289
 C     0.423482    -0.429349     3.394706
 C     1.691824     0.471863     3.427812
 C    -0.322041    -0.391285     4.729256
 H     0.762586    -1.460698     3.209390
 C     0.610856    -0.803305     5.875724
 H    -0.705548     0.627084     4.920924
 H    -1.197866    -1.060047     4.690061
 C     1.860871     0.081787     5.921776
 H     0.072073    -0.753651     6.836080
 H     0.913107    -1.857725     5.742007
 C     2.617080     0.080418     4.584894
 H     1.564001     1.116840     6.170571
 H     2.535782    -0.247643     6.728697
 H     3.471656     0.773090     4.651028
 H     3.033311    -0.924747     4.392623
 C    -5.418058     3.239948     0.721385
 C    -5.584383     4.677163     1.265765
 H    -5.048939     5.415164     0.648995
 H    -6.648581     4.966751     1.277589
 H    -5.197758     4.758086     2.294558
 C    -5.984675     3.161343    -0.716116
 H    -7.056003     3.426033    -0.723497
 H    -5.468859     3.858784    -1.394334
 H    -5.870468     2.147141    -1.129145
 C     7.949258     0.073600    -0.463599
 C     8.358896    -1.177875    -1.274388
 H     8.017600    -1.119493    -2.319453
 H     9.455923    -1.290094    -1.289195
 H     7.928183    -2.090995    -0.833235
 C     8.508616    -0.075487     0.962625
 H     8.282945     0.803950     1.586298
 H     8.105667    -0.967010     1.468756
 H     9.604581    -0.181527     0.927680
 C    -0.729280     4.270872    -1.022588
 C    -0.265717     3.572172    -2.318184
 H    -1.124945     3.346897    -2.970364
 H     0.425289     4.222343    -2.880151
 H     0.251874     2.634146    -2.091239
 C     0.499726     4.656603    -0.164336
 H     0.184644     5.175937     0.755936
 H     1.084319     3.772288     0.117761
 H     1.154386     5.340918    -0.729250
 C     3.709470     0.769115    -3.208667
 C     3.046401     2.163319    -3.138907
 H     3.800000     2.942849    -2.941915
 H     2.548888     2.405030    -4.093132
 H     2.296361     2.202196    -2.340801
 C     4.754769     0.803663    -4.341066
 H     4.247563     1.025762    -5.293215
 H     5.515808     1.584986    -4.188858
 H     5.271684    -0.161992    -4.461926
 H     1.327590     1.502660     3.607098
 H    -2.106023     0.340670     3.137695
 H     4.206837     0.398434     2.754741
 C     8.588544     1.328289    -1.102847
 H     8.321175     2.236543    -0.539578
 H     8.259465     1.472377    -2.143385
 H     9.688096     1.242751    -1.111541
 C     2.657789    -0.293322    -3.593157
 H     1.861909    -0.346165    -2.842643
 H     3.123098    -1.288321    -3.682203
 H     2.207989    -0.045412    -4.569042
 C    -6.239798     2.290909     1.611854
 H    -5.907682     2.319865     2.661899
 H    -6.174212     1.248937     1.261207
 H    -7.301505     2.585290     1.594500
 C    -1.436300     5.580642    -1.423949
 H    -1.808200     6.137249    -0.548856
 H    -2.282488     5.409613    -2.107856
 H    -0.720935     6.231401    -1.951217
 H     1.970135    -4.084084    -2.333142
 H     2.715541    -2.849684    -1.269205
 H     1.309659    -2.421686    -2.265370
 O    -2.374408    -5.006143    -0.668844
 H    -2.039741    -4.060221     3.129739
 H    -2.855214    -5.153287     1.968957
 H    -2.978341    -3.378012     1.762128
 O    -0.246457    -1.132628    -0.475746
 C    -1.183113    -1.202263    -1.515177
 C    -2.562216    -1.640867    -1.009523
 O    -2.951984    -1.624519     0.132334
 O    -3.296383    -2.103555    -2.042701
 C    -4.598776    -2.612506    -1.772678
 C    -5.591269    -1.450782    -1.716277
 O    -5.322294    -0.291187    -1.895048
 O    -6.822685    -1.906879    -1.432401
 C    -7.863475    -0.931436    -1.346854
 H    -8.790690    -1.489106    -1.166719
 H    -7.938345    -0.355596    -2.281320
 H    -7.674331    -0.232071    -0.518506
 C    -4.929377    -3.639786    -2.849373
 H    -4.190846    -4.452206    -2.801533
 H    -5.933009    -4.053403    -2.679941
 H    -4.895057    -3.181072    -3.849358
 C    -1.321965     0.085433    -2.335260
 H    -1.758522     0.899637    -1.745641
 H    -0.336339     0.400037    -2.702378
 H    -1.979860    -0.104848    -3.195342
 H    -4.603549    -3.091105    -0.781091
 H    -0.881668    -1.996976    -2.220535
  134
Fej-Al-RR_SSre-FM1-TS2 E=-3090.7584 
Al    -0.759242    -0.139683     0.229606
 O    -2.300570     0.912519     0.147806
 O     0.327686     1.189878    -0.443574
 N    -1.845211    -1.378081     1.446283
 N     0.106067     0.184236     2.090193
 O     0.699443    -1.624954     0.110769
 C     0.423496    -2.317017    -0.902842
 O    -1.004896    -1.028166    -1.413492
 C    -2.026716    -1.328455    -2.313789
 C    -1.981672    -2.798920    -2.780363
 O    -1.191397    -3.694528    -2.135504
 C    -0.563129    -3.478450    -0.870758
 H    -3.020598    -1.221300    -1.832298
 C    -1.994040    -0.420340    -3.547521
 H    -1.321574    -3.231412    -0.116489
 C     0.140764    -4.781731    -0.508543
 C    -3.140982    -1.460928     1.463930
 C     1.088579     1.001219     2.306550
 C     1.721339     1.875224     1.358618
 C     2.791838     2.672343     1.838944
 C     1.299292     1.942093    -0.006945
 H     3.058371     2.571700     2.893020
 C     3.473572     3.547972     1.014865
 C     1.985383     2.869663    -0.873619
 C     3.030856     3.611549    -0.331336
 H     3.548233     4.306638    -0.990306
 C    -4.044437    -0.600572     0.756054
 C    -5.426384    -0.917703     0.798121
 C    -3.577358     0.652879     0.234227
 C    -6.385661    -0.030084     0.351963
 H    -5.706581    -1.889852     1.208177
 C    -4.576937     1.625237    -0.137168
 C    -5.911840     1.235012    -0.085162
 H    -6.660602     1.960906    -0.398455
 C    -1.031387    -1.922208     2.530454
 C    -0.396245    -0.667227     3.185891
 C    -1.707646    -2.812153     3.573249
 H    -0.206212    -2.488386     2.070712
 C    -0.686784    -3.241296     4.635657
 H    -2.535020    -2.269637     4.064830
 H    -2.150145    -3.698014     3.087496
 C    -0.028665    -2.024568     5.295186
 H    -1.176878    -3.869567     5.396969
 H     0.089718    -3.870232     4.164749
 C     0.612080    -1.078786     4.267857
 H    -0.790612    -1.469744     5.872397
 H     0.733215    -2.348086     6.022966
 H     1.004611    -0.195621     4.795516
 H     1.473317    -1.571266     3.782290
 C    -7.895329    -0.331712     0.341364
 C    -8.639140     0.688007     1.234699
 H    -8.495425     1.722385     0.886796
 H    -9.723145     0.485831     1.233202
 H    -8.283615     0.633164     2.276125
 C    -8.429992    -0.231266    -1.106209
 H    -9.512422    -0.439844    -1.134864
 H    -8.274233     0.771749    -1.532567
 H    -7.925242    -0.956104    -1.764395
 C     4.637865     4.440317     1.483902
 C     5.904063     4.124167     0.654534
 H     5.745612     4.299290    -0.420605
 H     6.746477     4.760145     0.973718
 H     6.204621     3.071682     0.779962
 C     4.969699     4.219071     2.970523
 H     4.114631     4.459097     3.622004
 H     5.273175     3.179733     3.173871
 H     5.805269     4.871230     3.270258
 C    -4.185759     3.043118    -0.606228
 C    -3.449274     2.942330    -1.959273
 H    -4.108980     2.513324    -2.730620
 H    -3.129724     3.940206    -2.301689
 H    -2.559383     2.308630    -1.873028
 C    -3.281174     3.727550     0.446506
 H    -3.805167     3.811657     1.413032
 H    -2.350385     3.169829     0.602937
 H    -3.024002     4.747122     0.114944
 C     1.543575     3.084412    -2.338156
 C     0.113236     3.666528    -2.337565
 H     0.093085     4.651966    -1.844404
 H    -0.252537     3.796061    -3.370009
 H    -0.579592     3.003519    -1.808419
 C     2.454811     4.076413    -3.087779
 H     2.094328     4.186317    -4.122557
 H     2.448227     5.079909    -2.634033
 H     3.498704     3.727148    -3.138797
 H    -1.228333    -0.118901     3.671407
 H    -3.619470    -2.186930     2.137949
 H     1.515783     1.055435     3.318328
 C     4.260789     5.927995     1.291693
 H     3.367902     6.187661     1.882420
 H     4.043551     6.163131     0.238559
 H     5.086955     6.583142     1.614726
 C     1.567375     1.756343    -3.127988
 H     0.891753     1.014792    -2.685552
 H     2.588030     1.341422    -3.156849
 H     1.251559     1.933816    -4.169439
 C    -8.201177    -1.744782     0.869471
 H    -7.874949    -1.872215     1.913994
 H    -7.715524    -2.523865     0.261039
 H    -9.286471    -1.930355     0.838993
 C    -5.414823     3.951727    -0.808688
 H    -6.004216     4.066027     0.115264
 H    -6.085316     3.585434    -1.602010
 H    -5.076398     4.955322    -1.110460
 H    -0.598782    -5.593380    -0.445525
 H     0.660669    -4.685385     0.455813
 H     0.884997    -5.031769    -1.276781
 O    -2.624519    -3.181326    -3.721829
 H    -2.119959     0.624933    -3.237361
 H    -2.794997    -0.693717    -4.247589
 H    -1.025971    -0.517741    -4.062474
 O     1.270421    -2.430144    -1.919194
 C     2.453476    -1.625097    -1.913943
 C     3.412267    -2.141267    -0.844453
 O     3.382900    -3.229643    -0.333104
 O     4.340178    -1.200537    -0.579653
 C     5.422599    -1.576999     0.267721
 C     6.383980    -2.469918    -0.521890
 O     6.322772    -2.682481    -1.704691
 O     7.322622    -2.973528     0.292776
 C     8.299941    -3.825091    -0.312354
 H     8.973364    -4.138692     0.494384
 H     8.859728    -3.284692    -1.090386
 H     7.818062    -4.701114    -0.771402
 C     3.081501    -1.728554    -3.298616
 H     3.299370    -2.779024    -3.540501
 H     2.391899    -1.322099    -4.051905
 H     4.022882    -1.163302    -3.323192
 C     6.091750    -0.301327     0.764915
 H     6.481891     0.285228    -0.080475
 H     5.358560     0.316151     1.303776
 H     6.921812    -0.551052     1.440285
 H     2.193827    -0.586262    -1.674341
 H     5.039853    -2.174387     1.109953
  134
Fej-Al-RR_SSre-FM2-TS1 E=-3090.7558
Al    -0.234462     0.242966    -0.081861
 N     1.089828     1.313090    -1.210554
 N    -0.379507    -0.652637    -1.927685
 C     1.772190     0.461169    -2.178659
 C     1.139894     2.604776    -1.281156
 O    -1.604025    -0.880115     0.490316
 O    -1.324675     1.751553    -0.149995
 C     0.619109    -0.239796    -2.934926
 C    -1.398414    -1.358201    -2.316548
 C     2.758272     1.091643    -3.162213
 H     2.318156    -0.305359    -1.609169
 C     0.216077     3.506934    -0.652939
 H     1.905135     3.074823    -1.917142
 C    -2.511814    -1.614971    -0.089024
 C    -1.044911     3.027933    -0.163938
 C     1.171685    -1.343821    -3.847927
 H     0.145808     0.534717    -3.571240
 C    -2.465335    -1.858289    -1.502121
 H    -1.469361    -1.628164    -3.381938
 C     3.314114     0.010667    -4.102635
 H     3.584391     1.570553    -2.612232
 H     2.257924     1.876921    -3.757487
 C     0.513726     4.891404    -0.707559
 C    -3.589803    -2.228139     0.652450
 C    -2.004328     4.018162     0.262570
 C     2.196239    -0.750458    -4.827442
 H     0.358786    -1.825130    -4.415170
 H     1.646495    -2.123525    -3.229788
 C    -3.453627    -2.641033    -2.153597
 H     3.996584     0.471492    -4.836048
 H     3.915458    -0.695037    -3.507219
 C    -0.389577     5.845513    -0.280005
 H     1.486839     5.179186    -1.110588
 C    -3.730676    -2.050161     2.180244
 C    -4.516468    -2.985699    -0.057756
 C    -3.366823     3.605928     0.858340
 C    -1.635676     5.358431     0.192448
 H     2.625111    -1.555495    -5.446406
 H     1.679202    -0.064596    -5.523836
 C    -4.497382    -3.217026    -1.457851
 H    -3.353878    -2.777431    -3.232053
 C    -0.114540     7.360415    -0.305980
 C    -2.474475    -2.594708     2.894978
 C    -3.903278    -0.553368     2.510653
 C    -4.949783    -2.801777     2.750621
 H    -5.329409    -3.440624     0.505327
 C    -3.099084     2.901169     2.208329
 C    -4.135898     2.669814    -0.103480
 C    -4.279273     4.817377     1.134970
 H    -2.360554     6.098454     0.528610
 C    -5.596807    -4.074648    -2.111186
 C     1.283134     7.680452    -0.865678
 C    -1.162783     8.065946    -1.197338
 C    -0.199190     7.928292     1.129961
 H    -2.320043    -3.661050     2.660348
 H    -1.579190    -2.031798     2.608067
 H    -2.597679    -2.508387     3.987860
 H    -3.990844    -0.407747     3.600564
 H    -4.814658    -0.149778     2.040829
 H    -3.046721     0.025798     2.152077
 H    -5.900842    -2.444398     2.325087
 H    -4.886411    -3.889836     2.588447
 H    -4.997657    -2.635385     3.838350
 H    -2.639006     3.603999     2.921922
 H    -2.419616     2.049522     2.083204
 H    -4.040131     2.534538     2.650198
 H    -5.116008     2.409018     0.329460
 H    -4.319216     3.172146    -1.068001
 H    -3.581325     1.745060    -0.295367
 H    -4.500261     5.388328     0.218698
 H    -3.850895     5.509046     1.877272
 H    -5.238418     4.461036     1.542557
 C    -5.574087    -5.497726    -1.506276
 C    -5.401301    -4.197134    -3.632938
 C    -6.979658    -3.432327    -1.853407
 H     2.081744     7.226848    -0.257635
 H     1.400481     7.327228    -1.902455
 H     1.447590     8.769734    -0.867831
 H    -2.188093     7.907515    -0.829585
 H    -1.117600     7.689336    -2.231726
 H    -0.983151     9.153835    -1.221717
 H     0.546772     7.452092     1.786115
 H    -1.191049     7.764281     1.578702
 H    -0.010238     9.014873     1.129708
 H    -5.742612    -5.483854    -0.418522
 H    -4.604437    -5.988362    -1.687684
 H    -6.362791    -6.123466    -1.956392
 H    -5.433500    -3.215232    -4.131124
 H    -4.443465    -4.678376    -3.886505
 H    -6.204748    -4.813687    -4.066277
 H    -7.780009    -4.038937    -2.309143
 H    -7.199542    -3.348203    -0.778098
 H    -7.030612    -2.419940    -2.284728
 O     0.384071     0.806707     1.646512
 C     1.172369    -0.055923     2.139154
 C     2.601693     0.388991     2.467868
 O     0.661124    -0.918474     3.055382
 O     3.414183    -0.697166     2.944606
 H     2.447496     1.094615     3.309316
 C     3.360096     1.101094     1.371240
 C     1.444605    -1.253328     4.216207
 C     2.891891    -1.559755     3.829338
 H     4.315962     1.466290     1.774753
 H     2.774101     1.959505     1.020881
 H     3.564925     0.423949     0.533716
 H     1.478850    -0.357102     4.868084
 C     0.767196    -2.383365     4.962203
 O     3.539586    -2.469003     4.276547
 H    -0.258704    -2.093202     5.226528
 H     1.330543    -2.605107     5.878888
 H     0.733265    -3.294620     4.350301
 O     1.221198    -1.009559     0.546004
 C     1.383303    -2.370983     0.198342
 C     2.792679    -2.662974    -0.329218
 O     3.040016    -3.112931    -1.425351
 O     3.739836    -2.413476     0.589956
 C     5.089990    -2.728557     0.256507
 C     5.609054    -1.769459    -0.814634
 O     5.096785    -0.725366    -1.137263
 O     6.754717    -2.234100    -1.327631
 C     7.395934    -1.425273    -2.317318
 H     8.348113    -1.919543    -2.544662
 H     7.571531    -0.408036    -1.937347
 H     6.776550    -1.361758    -3.224664
 C     5.917357    -2.644656     1.535620
 H     5.482133    -3.297477     2.304934
 H     6.951978    -2.953927     1.330928
 H     5.910771    -1.619884     1.932487
 C     1.034433    -3.389464     1.287840
 H     1.734994    -3.345649     2.131998
 H     0.014015    -3.218889     1.649946
 H     1.089712    -4.403717     0.860700
 H     0.723060    -2.564976    -0.660961
 H     5.131124    -3.741872    -0.173713
  134
Fej-Al-RR_SSre-FM2-TS2 E=-3090.7598
Al     0.702355    -0.481260     0.524884
 N    -0.532022    -0.082732     2.095718
 N     2.010660    -0.295260     2.094806
 C    -0.052201    -0.753617     3.299300
 C    -1.389399     0.890346     2.136739
 O     2.172202    -0.760715    -0.585530
 O     0.519067     1.313126     0.067584
 C     1.405063    -0.243397     3.438681
 C     3.226846     0.123948     1.927447
 C    -0.815823    -0.573507     4.610982
 H    -0.005458    -1.829107     3.064314
 C    -1.540753     1.902795     1.129509
 H    -2.007734     1.020909     3.038575
 C     3.403657    -0.320666    -0.537532
 C    -0.491467     2.131055     0.174732
 C     2.143256    -0.990793     4.557322
 H     1.332577     0.822756     3.733102
 C     3.951386     0.185344     0.688584
 H     3.788482     0.475429     2.808971
 C    -0.090997    -1.323698     5.739883
 H    -1.849649    -0.942530     4.504997
 H    -0.882085     0.497582     4.873077
 C    -2.626764     2.806409     1.260457
 C     4.270716    -0.352900    -1.689790
 C    -0.561926     3.338169    -0.612350
 C     1.369047    -0.869843     5.879297
 H     3.163342    -0.592544     4.681516
 H     2.248134    -2.051847     4.279497
 C     5.261058     0.727021     0.741599
 H    -0.626160    -1.176406     6.691999
 H    -0.119209    -2.408266     5.532603
 C    -2.728254     3.938940     0.475666
 H    -3.376680     2.580153     2.021022
 C     3.850788    -1.043364    -3.008648
 C     5.537546     0.211673    -1.561122
 C     0.552806     3.694896    -1.618180
 C    -1.668045     4.163806    -0.442562
 H     1.876256    -1.456175     6.662654
 H     1.390349     0.182278     6.217522
 C     6.071597     0.778721    -0.375907
 H     5.607885     1.105675     1.704877
 C    -3.881606     4.954623     0.578624
 C     3.685303    -2.557664    -2.738057
 C     2.539457    -0.449285    -3.568237
 C     4.916560    -0.896056    -4.113424
 H     6.180100     0.212567    -2.439979
 C     0.630008     2.603440    -2.708681
 C     1.910545     3.812201    -0.884300
 C     0.295047     5.040508    -2.323637
 H    -1.724010     5.064148    -1.052945
 C     7.486212     1.386925    -0.383112
 C    -4.906460     4.554290     1.655117
 C    -3.319386     6.346883     0.949786
 C    -4.615147     5.047930    -0.779402
 H     4.642071    -3.005600    -2.425484
 H     2.951758    -2.749043    -1.945627
 H     3.348148    -3.079877    -3.648772
 H     2.246869    -0.983783    -4.487281
 H     2.676297     0.611572    -3.827642
 H     1.717496    -0.515662    -2.847341
 H     5.101618     0.158341    -4.373038
 H     5.877034    -1.358714    -3.837987
 H     4.562752    -1.401245    -5.025667
 H    -0.318352     2.542252    -3.266989
 H     0.837144     1.620508    -2.271934
 H     1.430512     2.841723    -3.428719
 H     2.706688     4.070336    -1.602413
 H     1.873635     4.609436    -0.123335
 H     2.183971     2.871932    -0.390577
 H     0.246009     5.882138    -1.614238
 H    -0.634624     5.032303    -2.914540
 H     1.121921     5.247099    -3.021069
 C     8.518825     0.307521    -0.782708
 C     7.879856     1.939122     0.998488
 C     7.541301     2.549838    -1.401062
 H    -5.366631     3.576572     1.442715
 H    -4.450237     4.504846     2.656431
 H    -5.717621     5.298293     1.698462
 H    -2.603270     6.715565     0.199732
 H    -2.799884     6.315620     1.920785
 H    -4.133969     7.086718     1.021742
 H    -5.045701     4.074537    -1.063724
 H    -3.939045     5.360404    -1.589847
 H    -5.435911     5.782667    -0.728841
 H     8.317627    -0.105092    -1.783373
 H     8.510474    -0.530770    -0.067885
 H     9.536339     0.732188    -0.798884
 H     7.195188     2.734737     1.332387
 H     7.890502     1.150621     1.767614
 H     8.892346     2.370647     0.955662
 H     8.547801     2.999878    -1.421690
 H     7.308521     2.212547    -2.422835
 H     6.819305     3.339035    -1.137553
 O    -0.749087    -0.929245    -0.687993
 C    -0.828656    -2.200424    -0.693467
 C    -0.075486    -3.023017    -1.730731
 O     0.400190    -2.417184     0.720122
 O     0.065658    -4.379139    -1.291579
 H     0.910716    -2.556276    -1.847288
 C    -0.808393    -3.046955    -3.063097
 C     1.312886    -3.494755     0.647870
 C     0.708799    -4.672679    -0.142544
 H    -0.238715    -3.656537    -3.779793
 H    -0.904318    -2.025152    -3.456811
 H    -1.814529    -3.469160    -2.939296
 H     2.207840    -3.180209     0.073843
 C     1.767478    -3.971193     2.021111
 O     0.821037    -5.821027     0.196741
 H     2.303617    -3.164103     2.536075
 H     2.437875    -4.835296     1.918725
 H     0.904474    -4.283934     2.628426
 O    -1.945823    -2.827354    -0.312118
 C    -2.990212    -2.104057     0.331725
 C    -3.923847    -1.539972    -0.737942
 O    -3.886966    -1.794241    -1.911684
 O    -4.832036    -0.718442    -0.168925
 C    -5.894085    -0.265440    -1.007107
 C    -6.859393    -1.428907    -1.253488
 O    -6.826959    -2.489754    -0.686000
 O    -7.764349    -1.091399    -2.182634
 C    -8.737697    -2.086163    -2.514159
 H    -9.378693    -1.641168    -3.284651
 H    -9.333561    -2.358505    -1.630086
 H    -8.247465    -2.992275    -2.899881
 C    -3.725999    -3.069229     1.256659
 H    -4.566397    -2.557707     1.744848
 H    -4.123217    -3.919508     0.683863
 H    -3.032554    -3.450094     2.020419
 C    -6.571891     0.909529    -0.314676
 H    -5.840700     1.714516    -0.153517
 H    -7.391367     1.290387    -0.939676
 H    -6.979362     0.603487     0.660890
 H    -5.488089     0.037595    -1.984519
 H    -2.575981    -1.258229     0.895426
  134
Fej-Al-RR_SSsi-FM1-TS1 E=-3090.7537
Al    -0.787049     0.000084     0.672805
 O    -0.220899    -1.621806    -0.036956
 O    -2.139122     0.216380    -0.560965
 N     0.397017    -0.442161     2.255201
 N    -2.164919    -0.643334     2.048308
 O    -1.102129     1.836723     1.485549
 C    -0.344754     2.643215     0.893469
 O    -0.905931     3.459097    -0.008383
 C    -0.201952     4.542389    -0.636909
 C     1.266559     4.701059    -0.245362
 O     1.745547     3.950990     0.756571
 C     0.877924     3.189299     1.620449
 H    -0.187511     4.311804    -1.714135
 C    -0.985176     5.835287    -0.425711
 H     1.483945     2.332275     1.933668
 C     0.471877     4.036686     2.825340
 C     1.502953    -1.112174     2.163978
 C    -3.415840    -0.850781     1.782959
 C    -4.091914    -0.591992     0.541110
 C    -5.477812    -0.888764     0.495558
 C    -3.419557    -0.018525    -0.587421
 H    -5.923996    -1.331772     1.387974
 C    -6.243967    -0.626683    -0.624183
 C    -4.215358     0.298110    -1.748767
 C    -5.568931    -0.023941    -1.717081
 H    -6.163853     0.207427    -2.599426
 C     1.916673    -1.853171     1.003264
 C     3.225069    -2.391980     0.971218
 C     0.937926    -2.224440     0.023444
 C     3.601876    -3.316618     0.014505
 H     3.929493    -2.042290     1.727401
 C     1.262923    -3.315577    -0.859057
 C     2.576117    -3.779020    -0.851166
 H     2.840634    -4.562451    -1.560081
 C    -0.273725    -0.177632     3.520938
 C    -1.629269    -0.927763     3.391287
 C     0.435887    -0.553401     4.821661
 H    -0.512452     0.897539     3.549445
 C    -0.463314    -0.222829     6.022437
 H     0.675688    -1.631848     4.826920
 H     1.394439    -0.014010     4.902855
 C    -1.832493    -0.905357     5.909815
 H     0.034480    -0.520571     6.959681
 H    -0.604410     0.871625     6.079817
 C    -2.536824    -0.589897     4.581457
 H    -1.698942    -1.999135     5.995668
 H    -2.477434    -0.607068     6.752579
 H    -3.480791    -1.154947     4.531579
 H    -2.804300     0.480593     4.532005
 C     5.035448    -3.856726    -0.136281
 C     5.045756    -5.395225     0.014512
 H     4.418633    -5.888680    -0.743658
 H     6.070018    -5.787830    -0.099569
 H     4.672542    -5.698337     1.006073
 C     5.574482    -3.468751    -1.533779
 H     6.601324    -3.849241    -1.671122
 H     4.955117    -3.892905    -2.339487
 H     5.588091    -2.375051    -1.660749
 C    -7.749302    -0.935964    -0.724735
 C    -8.535419     0.374961    -0.959358
 H    -8.222205     0.880638    -1.885676
 H    -9.616210     0.171050    -1.041206
 H    -8.382639     1.079722    -0.126401
 C    -8.288000    -1.594353     0.558293
 H    -7.781831    -2.548821     0.773142
 H    -8.170631    -0.939672     1.436420
 H    -9.363104    -1.807800     0.448086
 C     0.187756    -3.960375    -1.762702
 C    -0.356142    -2.944430    -2.790374
 H     0.448520    -2.586582    -3.452861
 H    -1.124672    -3.420660    -3.422089
 H    -0.807040    -2.080801    -2.290313
 C    -0.974120    -4.471989    -0.876601
 H    -0.615636    -5.228790    -0.159449
 H    -1.437768    -3.650529    -0.315335
 H    -1.750629    -4.941937    -1.503066
 C    -3.592351     0.989022    -2.982285
 C    -2.475995     0.104998    -3.580381
 H    -2.877677    -0.866444    -3.910293
 H    -2.024681     0.599340    -4.457236
 H    -1.689152    -0.084128    -2.842018
 C    -4.627142     1.243494    -4.095693
 H    -4.131919     1.742838    -4.943401
 H    -5.066802     0.308967    -4.479089
 H    -5.447059     1.899491    -3.762674
 H    -1.388410    -2.009103     3.429619
 H     2.138870    -1.230072     3.054612
 H    -4.064317    -1.254554     2.575550
 C    -8.003502    -1.902796    -1.904420
 H    -7.460893    -2.850705    -1.760697
 H    -7.676896    -1.473956    -2.864227
 H    -9.078203    -2.134051    -1.993127
 C    -3.009875     2.360514    -2.566754
 H    -2.248382     2.253965    -1.785353
 H    -3.805649     3.019870    -2.182252
 H    -2.554814     2.857282    -3.441154
 C     5.983666    -3.265484     0.922249
 H     5.671371    -3.524611     1.946615
 H     6.038969    -2.168143     0.848034
 H     7.001098    -3.662862     0.777360
 C     0.738254    -5.167528    -2.547095
 H     1.129554    -5.954687    -1.883084
 H     1.537680    -4.880248    -3.248581
 H    -0.073187    -5.612768    -3.144240
 H     1.375352     4.429484     3.314122
 H    -0.087123     3.423508     3.545618
 H    -0.165212     4.885003     2.531610
 O     1.982811     5.456586    -0.847595
 H    -2.015345     5.701600    -0.784922
 H    -0.507137     6.647838    -0.990289
 H    -1.019602     6.114713     0.638278
 O     0.460265     1.203416    -0.159551
 C     1.424452     1.373488    -1.149742
 C     2.815777     1.563663    -0.529156
 O     3.164544     1.208845     0.569898
 O     3.616518     2.222585    -1.391700
 C     4.938637     2.537695    -0.967464
 C     5.841972     1.324690    -1.194907
 O     5.499561     0.279658    -1.684248
 O     7.087267     1.587308    -0.765423
 C     8.048504     0.539683    -0.910136
 H     9.003925     0.951492    -0.562700
 H     8.127371     0.222704    -1.960701
 H     7.767312    -0.332712    -0.300944
 C     5.386612     3.780108    -1.729263
 H     4.681994     4.599205    -1.524136
 H     6.395320     4.076403    -1.410064
 H     5.397209     3.588265    -2.813130
 C     1.480701     0.264575    -2.207184
 H     1.808067    -0.689090    -1.776627
 H     0.486532     0.131483    -2.652991
 H     2.194548     0.547418    -2.994583
 H     4.932175     2.731482     0.117103
 H     1.217333     2.311300    -1.701159
  134
Fej-Al-RR_SSsi-FM1-TS2 E=-3090.7460
Al    -0.617665    -0.494361    -0.153752
 O    -0.629476     1.365625    -0.190580
 C     1.793257     0.607140    -1.476943
 N     0.947807    -0.375718    -1.463390
 N    -1.486689    -0.935832    -1.958207
 C    -2.755894    -0.794087    -2.186904
 C    -3.789733    -0.573391    -1.224367
 C    -5.101265    -0.411054    -1.742077
 C    -3.519217    -0.543216     0.183741
 H    -5.218095    -0.440172    -2.827015
 C    -6.187156    -0.220355    -0.913660
 O    -2.290398    -0.660838     0.627156
 C    -4.658531    -0.394513     1.062195
 C    -5.911718    -0.228950     0.477177
 H    -6.760017    -0.100274     1.147095
 C     1.649124     1.833281    -0.740097
 C     2.737057     2.742406    -0.731966
 C     0.350497     2.224690    -0.267388
 C     2.591839     4.043141    -0.288134
 H     3.697379     2.380521    -1.104404
 C     0.153320     3.618221     0.047899
 C     1.274403     4.442167     0.061406
 H     1.131873     5.483508     0.346086
 C     0.832809    -1.326385    -2.563666
 C    -0.590296    -1.100883    -3.115315
 C     1.868100    -1.303290    -3.687220
 H     0.820946    -2.334489    -2.122346
 C     1.531596    -2.399729    -4.711293
 H     1.871733    -0.317266    -4.185484
 H     2.880639    -1.460171    -3.279239
 C     0.094074    -2.275687    -5.236046
 H     2.245956    -2.364408    -5.549881
 H     1.660792    -3.388190    -4.235280
 C    -0.943454    -2.221442    -4.103491
 H     0.009624    -1.356634    -5.844160
 H    -0.135567    -3.114739    -5.912924
 H    -1.947431    -2.068809    -4.530281
 H    -0.972801    -3.180729    -3.557653
 C     3.747481     5.058197    -0.211530
 C     3.458151     6.255140    -1.146769
 H     2.527790     6.775816    -0.873068
 H     4.276895     6.992316    -1.097977
 H     3.359893     5.923377    -2.192803
 C     3.890659     5.566691     1.241836
 H     4.710969     6.299832     1.317871
 H     2.972020     6.058765     1.596317
 H     4.110239     4.735382     1.930487
 C    -7.628014    -0.016192    -1.415642
 C    -8.539831    -1.131649    -0.854037
 H    -8.556196    -1.133910     0.246570
 H    -9.577763    -0.994887    -1.200662
 H    -8.197449    -2.125143    -1.184969
 C    -7.711172    -0.056569    -2.951932
 H    -7.105042     0.737201    -3.416611
 H    -7.374976    -1.024921    -3.355404
 H    -8.753601     0.091595    -3.275738
 C    -1.256700     4.184332     0.329819
 C    -1.862479     3.541576     1.595115
 H    -1.245522     3.759758     2.481568
 H    -2.870804     3.947314     1.780943
 H    -1.946751     2.455302     1.488383
 C    -2.170856     3.901976    -0.887601
 H    -1.770161     4.379641    -1.796963
 H    -2.269344     2.824883    -1.072406
 H    -3.178091     4.312775    -0.707188
 C    -4.532523    -0.453692     2.599060
 C    -3.562864     0.635943     3.101794
 H    -3.973220     1.637242     2.894592
 H    -3.406802     0.541416     4.187119
 H    -2.585315     0.557939     2.617831
 C    -5.876914    -0.220687     3.317681
 H    -5.709496    -0.268606     4.404914
 H    -6.306024     0.769542     3.095106
 H    -6.627855    -0.987833     3.070431
 H    -0.573905    -0.140447    -3.668671
 H     2.643449     0.570173    -2.175177
 H    -3.104312    -0.836292    -3.231104
 C    -8.149668     1.359283    -0.939327
 H    -7.526051     2.175798    -1.336854
 H    -8.145592     1.440852     0.158415
 H    -9.185384     1.522018    -1.281584
 C    -4.041291    -1.864453     2.992906
 H    -3.094821    -2.112436     2.503539
 H    -4.793839    -2.621420     2.714998
 H    -3.874554    -1.924973     4.080389
 C     5.089061     4.433688    -0.634922
 H     5.067951     4.085010    -1.679756
 H     5.363593     3.580976     0.006302
 H     5.893923     5.181402    -0.554387
 C    -1.236218     5.710096     0.546235
 H    -0.837574     6.251402    -0.326630
 H    -0.646790     5.999290     1.430813
 H    -2.265219     6.065380     0.712100
 O    -0.923146    -0.679337     4.468089
 C    -0.419906    -1.153601     3.486250
 C     0.684906    -0.491295     2.654908
 O    -0.878043    -2.352547     3.021494
 O     0.500557    -0.789904     1.303167
 C    -0.044942    -3.287593     2.353407
 C     0.547885    -2.842044     0.996262
 O    -0.081366    -2.710902    -0.064577
 O     1.858519    -3.137383     1.063310
 C     2.756124    -2.919863    -0.014872
 C     3.817445    -1.932557     0.464206
 O     4.007073    -1.580667     1.595511
 O     4.559765    -1.517702    -0.591289
 C     5.735719    -0.767719    -0.283317
 C     6.767341    -1.703414     0.355621
 O     6.688878    -2.904279     0.384131
 O     7.785323    -0.994226     0.858355
 C     8.834788    -1.739126     1.485154
 H     9.564959    -1.000395     1.836455
 H     8.440907    -2.321203     2.331309
 H     9.302719    -2.430847     0.768843
 C    -0.870434    -4.551149     2.144893
 H    -1.714289    -4.343466     1.471515
 H    -0.250872    -5.346116     1.702839
 H    -1.258262    -4.898751     3.112849
 C     0.806076     0.994814     2.971471
 H     0.989966     1.138470     4.045650
 H     1.642552     1.424231     2.402550
 H    -0.114142     1.531168     2.707314
 H     1.634461    -0.977491     2.967909
 H     0.819878    -3.507892     2.997905
 H     5.492703     0.011475     0.455452
 H     2.227638    -2.467417    -0.858810
 C     3.385564    -4.250754    -0.425911
 H     3.882128    -4.718656     0.436558
 H     2.606090    -4.929545    -0.802471
 H     4.138195    -4.090564    -1.209791
 C     6.255723    -0.149360    -1.574946
 H     7.163314     0.435008    -1.369385
 H     6.494594    -0.931196    -2.311752
 H     5.496979     0.519819    -2.006328
  134
Fej-Al-RR_SSsi-FM2-TS1 E=-3090.7503 
Al    -0.614922    -0.088616    -0.132670
 N    -0.986050     1.403010    -1.466321
 N     0.163595    -0.842969    -1.889713
 C     0.090212     1.532820    -2.435666
 C    -2.111996     2.028031    -1.582386
 O    -0.198416    -1.712817     0.662368
 O    -2.441117    -0.393731    -0.113666
 C     0.244170     0.106173    -3.018262
 C     0.421523    -2.098885    -2.099929
 C    -0.030048     2.562803    -3.558978
 H     1.002399     1.765298    -1.864754
 C    -3.324932     1.687892    -0.890993
 H    -2.194428     2.851835    -2.307646
 C     0.146368    -2.901578     0.255867
 C    -3.456978     0.424769    -0.225523
 C     1.503797     0.022826    -3.892376
 H    -0.638812    -0.066790    -3.665320
 C     0.437493    -3.150460    -1.126558
 H     0.681938    -2.417115    -3.121913
 C     1.223107     2.498525    -4.445883
 H    -0.144177     3.574697    -3.136666
 H    -0.928689     2.364335    -4.170729
 C    -4.427273     2.564706    -1.039341
 C     0.267226    -4.011218     1.171645
 C    -4.763816     0.074761     0.272432
 C     1.457450     1.086746    -5.000902
 H     1.605677    -0.975732    -4.346222
 H     2.395657     0.174891    -3.259085
 C     0.806467    -4.442717    -1.582843
 H     1.137244     3.220942    -5.273831
 H     2.099097     2.808455    -3.849184
 C    -5.679219     2.249327    -0.545373
 H    -4.252365     3.502898    -1.569444
 C    -0.048061    -3.855013     2.675730
 C     0.643591    -5.244714     0.648720
 C    -4.997359    -1.237512     1.050747
 C    -5.797766     0.990616     0.096857
 H     2.391980     1.056373    -5.584824
 H     0.644425     0.834397    -5.705756
 C     0.918872    -5.513089    -0.718102
 H     1.008367    -4.558812    -2.649354
 C    -6.906801     3.171312    -0.669690
 C     0.826232    -2.748370     3.308311
 C    -1.539266    -3.490780     2.837219
 C     0.210962    -5.151323     3.467858
 H     0.730987    -6.079235     1.342483
 C    -4.225728    -1.142059     2.387661
 C    -4.527697    -2.462682     0.231338
 C    -6.484414    -1.466194     1.388342
 H    -6.778921     0.722851     0.486299
 C     1.316435    -6.933924    -1.158552
 C    -6.567641     4.483826    -1.398453
 C    -8.020482     2.452078    -1.465539
 C    -7.433890     3.526338     0.740268
 H     1.897703    -2.987056     3.208840
 H     0.632470    -1.779270     2.833906
 H     0.601523    -2.660207     4.384127
 H    -1.785832    -3.336773     3.901210
 H    -2.183391    -4.298480     2.453712
 H    -1.779757    -2.572135     2.291983
 H    -0.423877    -5.984468     3.127812
 H     1.263372    -5.473015     3.411015
 H    -0.022964    -4.978557     4.529990
 H    -4.636925    -0.329951     3.008932
 H    -3.161685    -0.935714     2.219898
 H    -4.313836    -2.082903     2.955355
 H    -4.717517    -3.389302     0.798282
 H    -5.087422    -2.529919    -0.716555
 H    -3.458855    -2.408145    -0.002218
 H    -7.111286    -1.526193     0.483997
 H    -6.895701    -0.681057     2.041903
 H    -6.589043    -2.421239     1.926995
 C     2.602386    -7.368611    -0.417930
 C     1.586682    -7.011081    -2.671962
 C     0.173545    -7.919729    -0.821670
 H    -5.795473     5.060592    -0.865307
 H    -6.211483     4.302131    -2.424821
 H    -7.465762     5.117998    -1.467902
 H    -8.333203     1.515866    -0.978435
 H    -7.678436     2.201052    -2.482348
 H    -8.912432     3.094745    -1.553954
 H    -6.663078     4.049268     1.328551
 H    -7.732214     2.629396     1.304367
 H    -8.316320     4.184380     0.670959
 H     2.467802    -7.370330     0.674621
 H     3.439444    -6.690941    -0.650279
 H     2.896088    -8.388651    -0.716784
 H     0.696327    -6.743421    -3.262706
 H     2.411660    -6.347029    -2.975297
 H     1.870615    -8.038238    -2.950405
 H     0.440816    -8.944220    -1.130245
 H    -0.042407    -7.945024     0.257548
 H    -0.755972    -7.637844    -1.341355
 O    -0.674839     0.984548     1.408914
 C     0.448276     1.614611     1.508113
 C     1.191482     1.462376     2.833014
 O     0.382402     2.903678     1.074273
 O     2.430182     2.199630     2.849616
 H     1.480928     0.413446     2.946822
 C     0.309165     1.873821     4.007664
 C     1.402691     3.870045     1.350214
 C     2.514603     3.420994     2.294512
 H     0.879831     1.778416     4.942971
 H    -0.573556     1.221922     4.050105
 H    -0.037072     2.913441     3.908315
 H     1.927141     4.059639     0.403085
 C     0.739584     5.156460     1.835344
 O     3.467111     4.126557     2.503143
 H     0.003626     5.493292     1.091078
 H     1.503657     5.935499     1.965140
 H     0.218039     5.007475     2.792993
 O     1.251465     0.717941     0.289581
 C     2.557237     0.236842     0.052042
 C     3.461633     1.327410    -0.518897
 O     3.168830     2.492039    -0.652030
 O     4.663356     0.834392    -0.878669
 C     5.697559     1.801263    -1.108997
 C     6.025630     2.462834     0.236905
 O     5.844552     1.937050     1.304602
 O     6.551460     3.676689     0.061681
 C     6.829493     4.415069     1.263524
 H     7.197180     5.394851     0.935810
 H     7.594261     3.900274     1.863999
 H     5.910872     4.516629     1.859561
 C     3.246468    -0.480161     1.223101
 H     3.563959     0.222085     2.004361
 H     2.561361    -1.228706     1.639548
 H     4.144717    -0.992083     0.852891
 C     6.899012     1.070102    -1.689340
 H     6.628094     0.590170    -2.641439
 H     7.715918     1.783113    -1.873505
 H     7.251518     0.296124    -0.991322
 H     5.333250     2.579928    -1.794308
 H     2.448335    -0.507900    -0.756812
  134
Fej-Al-RR_SSsi-FM2-TS2 E=-3090.7454
Al    -0.859829     0.098409     0.855592
 N    -2.577249    -0.542923     1.753579
 N    -1.533285     1.760111     1.862887
 C    -2.684470     0.016425     3.094218
 C    -3.569382    -1.117150     1.153886
 O     0.494988     1.177150     0.130670
 O    -1.824169     0.120707    -0.727984
 C    -2.586663     1.540367     2.867600
 C    -1.327058     2.968608     1.444014
 C    -3.891008    -0.319625     3.969341
 H    -1.770975    -0.289064     3.631565
 C    -3.660140    -1.340263    -0.262039
 H    -4.449219    -1.419657     1.742960
 C     0.583356     2.464725    -0.098767
 C    -2.795957    -0.638796    -1.166838
 C    -2.412631     2.269122     4.206251
 H    -3.551545     1.857543     2.423841
 C    -0.354729     3.385346     0.478424
 H    -1.939284     3.782627     1.866691
 C    -3.752990     0.402265     5.320807
 H    -3.964418    -1.408873     4.124278
 H    -4.825864    -0.001007     3.474594
 C    -4.731874    -2.138946    -0.732449
 C     1.635694     3.038899    -0.905167
 C    -3.075014    -0.760617    -2.575607
 C    -3.572976     1.918433     5.151485
 H    -2.368506     3.359662     4.053442
 H    -1.449151     1.971987     4.652521
 C    -0.325664     4.770725     0.175325
 H    -4.634382     0.194170     5.948791
 H    -2.883106    -0.010980     5.861505
 C    -4.986089    -2.290989    -2.082454
 H    -5.357163    -2.630063     0.015700
 C     2.800945     2.185127    -1.442746
 C     1.595136     4.406788    -1.162695
 C    -2.196576    -0.051157    -3.627746
 C    -4.133895    -1.576970    -2.963402
 H    -3.411059     2.391852     6.133504
 H    -4.507549     2.351172     4.750080
 C     0.623855     5.312103    -0.667665
 H    -1.086133     5.399464     0.642279
 C    -6.123798    -3.160578    -2.649294
 C     3.529634     1.531658    -0.245965
 C     2.263516     1.119385    -2.421197
 C     3.849426     3.018655    -2.206276
 H     2.380636     4.821082    -1.792632
 C    -0.769828    -0.641236    -3.556032
 C    -2.164850     1.474050    -3.370617
 C    -2.714722    -0.260123    -5.064513
 H    -4.328915    -1.676828    -4.030047
 C     0.682579     6.800545    -1.056056
 C    -6.934032    -3.845272    -1.534196
 C    -7.090095    -2.281277    -3.476416
 C    -5.529528    -4.261534    -3.558377
 H     3.929135     2.304477     0.430016
 H     2.860069     0.889150     0.337701
 H     4.378827     0.926797    -0.599240
 H     3.065993     0.427044    -2.723687
 H     1.865354     1.597843    -3.329968
 H     1.449161     0.541424    -1.972096
 H     3.427418     3.510606    -3.096581
 H     4.314664     3.789902    -1.572328
 H     4.653763     2.351632    -2.555574
 H    -0.780709    -1.709737    -3.825827
 H    -0.356198    -0.547716    -2.545315
 H    -0.099186    -0.120128    -4.258914
 H    -1.542685     1.972618    -4.132539
 H    -3.180070     1.899268    -3.436492
 H    -1.756014     1.707228    -2.380867
 H    -3.733955     0.135515    -5.201782
 H    -2.713750    -1.320241    -5.363229
 H    -2.056742     0.275081    -5.767083
 C     2.029573     7.407759    -0.600043
 C    -0.453805     7.607590    -0.403427
 C     0.552718     6.937211    -2.590801
 H    -6.306454    -4.511514    -0.921453
 H    -7.411230    -3.112565    -0.864273
 H    -7.735506    -4.458927    -1.975095
 H    -6.578616    -1.784495    -4.315042
 H    -7.542627    -1.496372    -2.849591
 H    -7.904698    -2.892501    -3.899563
 H    -4.843441    -4.912041    -2.992909
 H    -4.965348    -3.836214    -4.402690
 H    -6.330495    -4.892418    -3.978649
 H     2.888533     6.898114    -1.063023
 H     2.146094     7.332826     0.492954
 H     2.088309     8.473439    -0.877251
 H    -1.445500     7.236451    -0.706636
 H    -0.398172     7.578793     0.696337
 H    -0.388381     8.663789    -0.709040
 H     0.604653     7.996796    -2.892039
 H     1.356901     6.402357    -3.119213
 H    -0.407566     6.528431    -2.943325
 O    -0.363972    -1.872314     0.278915
 C     0.460250    -2.272860     1.135040
 C     0.179709    -3.192397     2.333106
 O     0.227322    -0.629840     2.219533
 O     0.982528    -2.896097     3.485282
 H     0.561291    -4.174150     2.000828
 C    -1.271180    -3.360025     2.733743
 C     1.358237    -0.464449     3.022100
 C     1.521904    -1.718691     3.898684
 H    -1.341137    -4.156139     3.489032
 H    -1.878358    -3.640484     1.861150
 H    -1.670337    -2.434817     3.160368
 H     2.275546    -0.441001     2.398840
 C     1.341370     0.796645     3.881171
 O     2.134524    -1.708307     4.933367
 H     1.267208     1.685662     3.238999
 H     2.263981     0.853226     4.474304
 H     0.491641     0.788603     4.580856
 O     1.761564    -2.403614     0.855176
 C     2.292751    -2.032988    -0.422021
 C     3.789057    -1.841127    -0.181182
 O     4.318805    -1.746620     0.892633
 O     4.453976    -1.767344    -1.355085
 C     5.878525    -1.727216    -1.277292
 C     6.390100    -3.107374    -0.851302
 O     5.729230    -4.111917    -0.814046
 O     7.693678    -3.041060    -0.547899
 C     8.313923    -4.261966    -0.133300
 H     9.362408    -4.016413     0.073970
 H     8.247509    -5.022030    -0.926190
 H     7.826307    -4.653936     0.771529
 C     6.413142    -1.317185    -2.643915
 H     6.036310    -0.319538    -2.912554
 H     7.511394    -1.286771    -2.620473
 H     6.091515    -2.032800    -3.415515
 C     1.992752    -3.105538    -1.466559
 H     2.450041    -4.063370    -1.177070
 H     0.906024    -3.225115    -1.568915
 H     2.408479    -2.804740    -2.437274
 H     1.867086    -1.066879    -0.730403
 H     6.186740    -1.009170    -0.501760
  134
Fej-Al-SS_RRre-FM1-TS1 E=-3090.7536
Al     0.874749    -0.226594     0.749590
 O     0.406458     1.471353     0.140007
 C    -1.168329     1.076401     2.489781
 N    -0.189582     0.239772     2.423079
 N     2.349122     0.053891     2.120313
 C     3.587345     0.291870     1.818521
 C     4.189339     0.191359     0.519069
 C     5.575975     0.477467     0.431029
 C     3.450105    -0.260630    -0.624347
 H     6.071755     0.832838     1.336439
 C     6.282604     0.305758    -0.743716
 O     2.161777    -0.448083    -0.564290
 C     4.194434    -0.525400    -1.831942
 C     5.551405    -0.217723    -1.841698
 H     6.102951    -0.398770    -2.763263
 C    -1.550393     1.972289     1.425360
 C    -2.728754     2.736607     1.594663
 C    -0.649799     2.222975     0.338964
 C    -3.058916     3.764837     0.728955
 H    -3.368242     2.490109     2.444147
 C    -0.926326     3.358517    -0.502956
 C    -2.116152     4.052011    -0.289659
 H    -2.337666     4.888533    -0.950522
 O     0.745956    -2.084541     1.167704
 C     0.441972    -0.362467     3.586659
 C     1.907788     0.139078     3.524983
 C    -0.155891    -0.119873     4.970893
 H     0.462667    -1.447570     3.399412
 C     0.687184    -0.852076     6.027588
 H    -0.179516     0.961618     5.197826
 H    -1.198040    -0.478480     5.003220
 C     2.168158    -0.453127     5.960635
 H     0.286607    -0.652895     7.034980
 H     0.596529    -1.940958     5.866050
 C     2.758437    -0.620846     4.551219
 H     2.273307     0.602807     6.270329
 H     2.753456    -1.045514     6.682885
 H     3.800221    -0.262655     4.543419
 H     2.785146    -1.687619     4.267876
 C    -4.347698     4.600456     0.844733
 C    -3.991296     6.090470     1.054611
 H    -3.400278     6.494997     0.218806
 H    -4.906117     6.700498     1.139072
 H    -3.403943     6.227998     1.976438
 C    -5.176004     4.451076    -0.452658
 H    -6.102603     5.046524    -0.395017
 H    -4.616467     4.791434    -1.337654
 H    -5.458028     3.398803    -0.618671
 C     7.780865     0.626411    -0.898383
 C     8.552364    -0.650420    -1.305770
 H     8.193580    -1.061450    -2.261785
 H     9.627254    -0.433192    -1.422416
 H     8.444395    -1.437251    -0.542168
 C     8.392292     1.157833     0.410257
 H     7.902614     2.086439     0.743372
 H     8.320191     0.420538     1.225521
 H     9.460453     1.382192     0.261852
 C     0.065430     3.800775    -1.602362
 C     0.206040     2.691868    -2.668014
 H    -0.767448     2.471929    -3.136402
 H     0.898524     3.010373    -3.464695
 H     0.601542     1.771904    -2.223758
 C     1.445909     4.096370    -0.968165
 H     1.367904     4.908128    -0.226283
 H     1.855441     3.208110    -0.471347
 H     2.159304     4.418103    -1.745182
 C     3.513634    -1.153834    -3.067252
 C     2.419689    -0.208161    -3.608029
 H     2.856542     0.751357    -3.928305
 H     1.918675    -0.659122    -4.480985
 H     1.666085     0.002239    -2.841982
 C     4.505933    -1.416689    -4.216551
 H     3.970477    -1.884895    -5.057567
 H     4.959975    -0.487858    -4.596646
 H     5.316450    -2.101343    -3.920603
 H     1.891260     1.210775     3.808414
 H    -1.716816     1.197180     3.436853
 H     4.281254     0.574511     2.626560
 C     7.966626     1.705767    -1.990305
 H     7.443930     2.636219    -1.717019
 H     7.573079     1.375957    -2.964160
 H     9.035436     1.941258    -2.126165
 C     2.896601    -2.516955    -2.670934
 H     2.187984    -2.404215    -1.841114
 H     3.682927    -3.222779    -2.357332
 H     2.367821    -2.962121    -3.530443
 C    -5.223402     4.147294     2.026544
 H    -4.702186     4.261064     2.990201
 H    -5.533712     3.095134     1.927717
 H    -6.137832     4.759736     2.072519
 C    -0.395978     5.083083    -2.322867
 H    -0.506485     5.933686    -1.631664
 H    -1.350968     4.945304    -2.854571
 H     0.356878     5.366172    -3.075132
 O    -0.675295    -1.073333    -0.197392
 C    -1.423939    -0.690144    -1.340903
 C    -2.914507    -0.605095    -1.042107
 O    -3.469740    -1.034136    -0.060829
 O    -3.574536    -0.004326    -2.051022
 C    -5.001619    -0.129633    -2.021802
 C    -5.349052    -1.613388    -2.202060
 O    -4.659327    -2.397386    -2.801799
 O    -6.519195    -1.910573    -1.630325
 C    -6.903771    -3.293050    -1.681414
 H    -7.853552    -3.362136    -1.137380
 H    -7.034442    -3.621014    -2.723488
 H    -6.131880    -3.915540    -1.204885
 H    -5.381993     0.197426    -1.043381
 H    -1.096451     0.338792    -1.555919
 C    -5.564729     0.725411    -3.147384
 H    -5.278404     1.777180    -2.999882
 H    -5.176500     0.385143    -4.118966
 H    -6.662486     0.655490    -3.157086
 C    -1.176801    -1.525275    -2.605772
 H    -0.097328    -1.591907    -2.793905
 H    -1.609040    -2.530963    -2.528893
 H    -1.649891    -1.025145    -3.461513
 C    -0.395706    -2.469716     0.681804
 C    -0.350896    -3.666267    -0.270147
 C    -2.560127    -3.349444     1.479055
 C    -2.708676    -4.073655     0.145805
 O    -3.740995    -4.613377    -0.154807
 O    -1.358662    -2.588107     1.646032
 O    -1.666745    -4.064644    -0.705562
 H    -3.390737    -2.631641     1.482814
 H     0.168112    -3.357280    -1.183032
 C    -2.710221    -4.308959     2.657884
 H    -3.674202    -4.831517     2.582176
 H    -1.903330    -5.056947     2.682139
 H    -2.684347    -3.741237     3.599495
 C     0.386226    -4.848366     0.350916
 H    -0.074279    -5.160911     1.299829
 H     0.365603    -5.697598    -0.347647
 H     1.428556    -4.567423     0.551912
  134
Fej-Al-SS_RRre-FM1-TS2 E=-3090.7500 
Al    -0.710286    -0.348401     0.595846
 O    -1.980632     0.555254    -0.417517
 C    -3.507817    -1.211056     1.203346
 N    -2.281856    -1.143223     1.620199
 N    -0.672664     0.696720     2.365788
 C    -0.095669     1.844903     2.515730
 C     0.729689     2.527098     1.554219
 C     1.206239     3.806607     1.923800
 C     1.078570     1.928803     0.293908
 H     0.906056     4.191947     2.900119
 C     2.022303     4.548105     1.087018
 O     0.662758     0.729271    -0.003863
 C     1.916432     2.692436    -0.591389
 C     2.342568     3.947734    -0.152202
 H     2.980316     4.519552    -0.828658
 C    -4.010752    -0.632026    -0.011238
 C    -5.350730    -0.912672    -0.372870
 C    -3.236890     0.346915    -0.714661
 C    -5.976034    -0.243759    -1.408507
 H    -5.871844    -1.681300     0.200214
 C    -3.904429     1.112511    -1.736209
 C    -5.219116     0.773368    -2.045959
 H    -5.711001     1.334810    -2.839106
 O     0.600504    -1.597264     1.615109
 C     0.888660    -2.543925     0.841142
 C     0.241562    -3.938567     0.876149
 O    -0.278607    -1.774458    -0.594888
 O    -1.180238    -3.926764     0.802261
 H     0.655458    -4.494855     0.021030
 C     0.620466    -4.653270     2.169159
 C    -0.947037    -2.759778    -1.333965
 C    -1.807386    -3.581845    -0.362559
 H     0.186414    -5.663280     2.170433
 H     0.235410    -4.103467     3.040526
 H     1.713453    -4.734203     2.253671
 H    -0.174936    -3.449383    -1.736408
 C    -1.745717    -2.246159    -2.524379
 O    -2.961195    -3.876164    -0.514724
 H    -2.602744    -1.639624    -2.208872
 H    -2.131382    -3.094163    -3.109844
 H    -1.090639    -1.638869    -3.164559
 C    -1.947668    -1.280353     3.033576
 C    -1.498592     0.144158     3.453567
 C    -2.991714    -1.820644     4.009101
 H    -1.061756    -1.927488     3.090296
 C    -2.384808    -1.869275     5.421316
 H    -3.890077    -1.177522     4.016710
 H    -3.316920    -2.826676     3.697083
 C    -1.838587    -0.503468     5.863133
 H    -3.137612    -2.226340     6.142898
 H    -1.566371    -2.611188     5.435444
 C    -0.854765     0.096142     4.845221
 H    -2.683640     0.196029     5.998217
 H    -1.350592    -0.590532     6.847782
 H    -0.550893     1.102761     5.174597
 H     0.064539    -0.512573     4.789906
 C    -7.416628    -0.533524    -1.868995
 C    -8.282224     0.738491    -1.715420
 H    -7.894446     1.575627    -2.316144
 H    -9.316635     0.545542    -2.045732
 H    -8.315593     1.068580    -0.664750
 C    -7.404452    -0.967778    -3.353136
 H    -8.428776    -1.174226    -3.706116
 H    -6.979704    -0.188387    -4.004548
 H    -6.804592    -1.881362    -3.490212
 C     2.568793     5.945256     1.436219
 C     4.114663     5.920606     1.414023
 H     4.507832     5.636521     0.425684
 H     4.522330     6.915646     1.658764
 H     4.508212     5.200873     2.149551
 C     2.118075     6.404966     2.834335
 H     1.021547     6.476513     2.909317
 H     2.471950     5.723319     3.623985
 H     2.529207     7.403577     3.051139
 C    -3.180673     2.258729    -2.474923
 C    -1.985359     1.689222    -3.270640
 H    -2.329743     0.970572    -4.031972
 H    -1.449548     2.500108    -3.791954
 H    -1.280043     1.177465    -2.605498
 C    -2.684918     3.311787    -1.455036
 H    -3.533517     3.748822    -0.903305
 H    -1.988658     2.872018    -0.730616
 H    -2.166246     4.132077    -1.978836
 C     2.396581     2.249071    -2.002471
 C     1.862539     0.890390    -2.498577
 H     0.768601     0.869990    -2.549428
 H     2.257186     0.710876    -3.512559
 H     2.167038     0.050939    -1.864593
 C     1.951056     3.308468    -3.041439
 H     2.287756     3.016168    -4.049663
 H     0.853853     3.395022    -3.063606
 H     2.363196     4.307466    -2.833654
 H    -2.419720     0.758007     3.515808
 H    -4.265077    -1.671853     1.853805
 H    -0.236181     2.386463     3.465673
 C     2.057629     6.975285     0.402361
 H     0.957058     7.023349     0.405904
 H     2.376688     6.723134    -0.620685
 H     2.444315     7.982137     0.632503
 C     3.942482     2.163099    -1.996963
 H     4.287256     1.403385    -1.278885
 H     4.415464     3.120434    -1.728615
 H     4.311671     1.878457    -2.996810
 C    -8.065826    -1.659437    -1.044751
 H    -8.135249    -1.398050     0.023100
 H    -7.506029    -2.603807    -1.130257
 H    -9.089794    -1.846548    -1.405434
 C    -4.102820     2.984363    -3.474130
 H    -4.980526     3.432610    -2.981704
 H    -4.460292     2.318061    -4.275155
 H    -3.542900     3.801066    -3.956392
 O     2.110350    -2.696816     0.334923
 C     3.080332    -1.644973     0.448492
 C     4.026723    -1.850231    -0.732756
 O     3.834571    -2.573443    -1.671479
 O     5.134575    -1.086894    -0.588332
 C     6.171049    -1.290281    -1.548843
 C     6.789813    -2.674607    -1.329794
 O     6.634271    -3.360058    -0.352920
 O     7.563876    -3.003026    -2.373545
 C     8.226016    -4.268681    -2.301924
 H     8.802909    -4.364575    -3.229642
 H     8.894391    -4.310891    -1.428779
 H     7.491754    -5.084009    -2.222009
 H     2.566854    -0.677990     0.325516
 H     5.745156    -1.274312    -2.563643
 C     3.796761    -1.708758     1.795420
 H     3.062469    -1.614139     2.606583
 H     4.347637    -2.655713     1.898803
 H     4.516829    -0.883090     1.871428
 C     7.202124    -0.182013    -1.371820
 H     6.736250     0.798122    -1.546125
 H     7.615766    -0.199646    -0.352216
 H     8.021282    -0.318937    -2.091671
  134
Fej-Al-SS_RRre-FM2-TS1 E=-3090.757001 
Al    -0.418996    -0.061315     0.188183
 N    -0.379526    -1.586305     1.528563
 N    -0.014900     0.921830     1.918450
 C     0.651701    -1.343574     2.529836
 C    -1.303665    -2.484618     1.653680
 O    -0.425303     1.552777    -0.700205
 O    -2.281043    -0.173060     0.318230
 C     0.324345     0.071180     3.075149
 C    -0.300539     2.175356     2.095315
 C     0.826864    -2.335704     3.677775
 H     1.609255    -1.276645     1.990273
 C    -2.559981    -2.463034     0.952412
 H    -1.178579    -3.287779     2.397631
 C    -0.602456     2.784411    -0.319321
 C    -3.043446    -1.229669     0.394062
 C     1.471125     0.566164     3.966564
 H    -0.585793    -0.026300     3.700305
 C    -0.624255     3.132026     1.072810
 H    -0.277698     2.581747     3.120031
 C     1.967783    -1.856408     4.590347
 H     1.056815    -3.339003     3.281664
 H    -0.107171    -2.425379     4.262625
 C    -3.383600    -3.614202     1.021897
 C    -0.737389     3.848248    -1.281826
 C    -4.424748    -1.189089    -0.019923
 C     1.725949    -0.431041     5.108154
 H     1.242593     1.560970     4.382401
 H     2.381449     0.673965     3.353597
 C    -0.891223     4.462449     1.486905
 H     2.089423    -2.550717     5.437944
 H     2.911667    -1.882632     4.019184
 C    -4.682660    -3.607119     0.549191
 H    -2.954466    -4.511622     1.472283
 C    -0.557791     3.583111    -2.794731
 C    -1.000893     5.125825    -0.797198
 C    -5.059099     0.118664    -0.540118
 C    -5.162179    -2.366810     0.051656
 H     2.586393    -0.095058     5.709788
 H     0.854192    -0.432710     5.788229
 C    -1.109142     5.477460     0.574751
 H    -0.912085     4.658825     2.560553
 C    -5.609469    -4.836858     0.568435
 C     0.861059     3.020617    -3.053995
 C    -1.609698     2.574908    -3.308281
 C    -0.704122     4.872220    -3.627027
 H    -1.128230     5.926742    -1.524129
 C    -4.333880     0.573654    -1.825486
 C    -4.954952     1.219362     0.543148
 C    -6.552547    -0.051738    -0.880654
 H    -6.194707    -2.337501    -0.293532
 C    -1.430361     6.930472     0.970968
 C    -4.907838    -6.077300     1.150403
 C    -6.856122    -4.539590     1.433655
 C    -6.056012    -5.169971    -0.874178
 H     1.634437     3.722275    -2.700505
 H     1.001936     2.055188    -2.551981
 H     1.013805     2.869638    -4.136012
 H    -1.482367     2.419866    -4.393085
 H    -2.630486     2.952770    -3.140570
 H    -1.511550     1.604924    -2.807733
 H    -1.706498     5.318897    -3.530228
 H     0.041286     5.635674    -3.352670
 H    -0.554576     4.635813    -4.692234
 H    -4.435339    -0.184075    -2.619704
 H    -3.267071     0.738707    -1.640591
 H    -4.772336     1.514400    -2.198901
 H    -5.422946     2.150545     0.182287
 H    -5.481150     0.912857     1.462420
 H    -3.909110     1.433989     0.794605
 H    -7.148984    -0.357549    -0.006064
 H    -6.717557    -0.786864    -1.684417
 H    -6.955417     0.910881    -1.232860
 C    -0.342486     7.878800     0.415423
 C    -1.487585     7.110736     2.498611
 C    -2.805066     7.331979     0.387341
 H    -4.016206    -6.355848     0.566546
 H    -4.596997    -5.921344     2.195593
 H    -5.594514    -6.938635     1.136327
 H    -7.429900    -3.683325     1.047370
 H    -6.568295    -4.307601     2.471489
 H    -7.532414    -5.410611     1.453183
 H    -5.187811    -5.402616    -1.511345
 H    -6.595664    -4.331331    -1.340101
 H    -6.729030    -6.043670    -0.881108
 H    -0.278348     7.833270    -0.682554
 H     0.649552     7.620554     0.819049
 H    -0.561763     8.923953     0.690746
 H    -2.263293     6.477473     2.957380
 H    -0.524154     6.872524     2.976576
 H    -1.727568     8.157409     2.744179
 H    -3.050635     8.373867     0.652991
 H    -2.822075     7.256768    -0.710851
 H    -3.603923     6.682178     0.778736
 O    -0.553314    -1.224978    -1.388683
 C     0.597968    -1.523512    -1.786903
 C     1.165359    -2.896180    -1.451825
 O     1.045625    -0.933186    -2.897512
 O     2.548199    -3.035406    -1.830631
 C     2.164517    -1.429233    -3.657584
 C     3.008892    -2.500057    -2.969101
 O     4.076252    -2.819960    -3.421273
 O     1.423492    -0.470461    -0.308144
 C     2.665544     0.133090    -0.476100
 C     3.768592    -0.793637     0.051101
 O     3.715592    -1.445079     1.067285
 O     4.839361    -0.780632    -0.766920
 C     5.987097    -1.525800    -0.360361
 C     6.703390    -0.764378     0.756238
 O     6.439806     0.351121     1.124019
 O     7.692779    -1.514144     1.267218
 C     8.464167    -0.920931     2.313865
 H     9.218370    -1.664981     2.597630
 H     7.825617    -0.676167     3.175988
 H     8.950202     0.002991     1.965889
 H     1.162473    -2.981159    -0.360762
 H     2.844197    -0.571461    -3.775475
 C     0.323158    -4.013981    -2.064415
 H     0.760795    -4.986811    -1.796860
 H    -0.702165    -3.958015    -1.672732
 H     0.278883    -3.941562    -3.161810
 C     1.688609    -1.870331    -5.039276
 H     2.558613    -2.147072    -5.651151
 H     1.010051    -2.734204    -4.977293
 H     1.153578    -1.041801    -5.524490
 C     6.866906    -1.734689    -1.587420
 H     6.296944    -2.278144    -2.354117
 H     7.187806    -0.766403    -2.001261
 H     7.757534    -2.317134    -1.313127
 C     2.839788     1.503599     0.194954
 H     3.866972     1.863722     0.031307
 H     2.134264     2.228068    -0.230400
 H     2.669666     1.435001     1.277250
 H     5.663360    -2.492797     0.054908
 H     2.865422     0.283311    -1.554378
  134
Fej-Al-SS_RRre-FM2-TS2 E=-3090.75385 
Al    -0.643163    -0.192496    -0.040177
 O    -0.335179     1.610466    -0.444511
 C     1.971451     0.296555    -1.444193
 N     1.043484    -0.560144    -1.160543
 N    -1.410795    -1.049683    -1.742156
 C    -2.675737    -1.104246    -2.027094
 C    -3.770619    -0.653340    -1.221561
 C    -5.069083    -0.885183    -1.746913
 C    -3.574454    -0.017440     0.049160
 H    -5.136207    -1.382493    -2.716299
 C    -6.204538    -0.508907    -1.060659
 O    -2.369497     0.133478     0.536248
 C    -4.754378     0.442390     0.744863
 C    -5.991520     0.157669     0.172917
 H    -6.878662     0.484143     0.711912
 C     1.977421     1.672741    -1.038392
 C     3.168401     2.413803    -1.244901
 C     0.762882     2.298739    -0.598075
 C     3.223577     3.774437    -1.015566
 H     4.045598     1.864113    -1.591096
 C     0.806065     3.726335    -0.382285
 C     2.014386     4.384161    -0.589661
 H     2.038416     5.457711    -0.408811
 O     0.333335     0.202522     1.680986
 C     0.608265    -0.873835     2.263581
 C    -0.162519    -1.465133     3.450303
 O    -0.337707    -1.919702     0.814733
 O    -1.563050    -1.568304     3.259063
 H     0.267809    -2.462816     3.633259
 C     0.049246    -0.584135     4.679824
 C    -1.107463    -2.977354     1.317216
 C    -2.093790    -2.438873     2.359979
 H    -0.493911    -1.016850     5.531849
 H    -0.338183     0.427338     4.490832
 H     1.117287    -0.522545     4.931588
 H    -0.418990    -3.656631     1.865603
 C    -1.825788    -3.825735     0.273556
 O    -3.262787    -2.708734     2.416383
 H    -2.583259    -3.243551    -0.266752
 H    -2.341159    -4.661846     0.768045
 H    -1.097912    -4.238326    -0.439959
 C     0.893717    -1.801561    -1.912810
 C    -0.427079    -1.597849    -2.696357
 C     2.024962    -2.239855    -2.842935
 H     0.726031    -2.594689    -1.168059
 C     1.634926    -3.537960    -3.563279
 H     2.234311    -1.459171    -3.596420
 H     2.947228    -2.390348    -2.259466
 C     0.320815    -3.375102    -4.336081
 H     2.442741    -3.846683    -4.246872
 H     1.529083    -4.348129    -2.820183
 C    -0.823732    -2.882846    -3.437646
 H     0.471895    -2.652295    -5.158654
 H     0.034392    -4.327572    -4.811260
 H    -1.720509    -2.720455    -4.055658
 H    -1.084295    -3.657217    -2.696746
 C     4.492822     4.626144    -1.201384
 C     4.231135     5.733656    -2.248336
 H     3.408528     6.399311    -1.945684
 H     5.129610     6.358268    -2.385366
 H     3.965932     5.298076    -3.224938
 C     4.880172     5.278526     0.146116
 H     5.782954     5.901676     0.031741
 H     4.077854     5.924627     0.534146
 H     5.089228     4.511874     0.909277
 C    -7.637288    -0.760562    -1.564335
 C    -8.400673    -1.629481    -0.537982
 H    -8.460815    -1.142935     0.447547
 H    -9.432326    -1.816921    -0.879997
 H    -7.903712    -2.602609    -0.398630
 C    -7.648627    -1.494391    -2.917311
 H    -7.144546    -0.911374    -3.704445
 H    -7.159008    -2.479147    -2.853633
 H    -8.686704    -1.662737    -3.245276
 C    -0.428255     4.493387     0.132919
 C    -0.733169     4.004104     1.568575
 H     0.114506     4.232932     2.235106
 H    -1.624743     4.512271     1.969286
 H    -0.908510     2.921662     1.598568
 C    -1.637966     4.270330    -0.804856
 H    -1.415600     4.654408    -1.814532
 H    -1.895786     3.208941    -0.888388
 H    -2.517126     4.815727    -0.424726
 C    -4.682022     1.300414     2.028872
 C    -4.060225     2.660893     1.647532
 H    -4.695464     3.196699     0.923235
 H    -3.950654     3.298127     2.541287
 H    -3.068993     2.525128     1.201400
 C    -6.074496     1.572255     2.633954
 H    -5.955318     2.181567     3.543477
 H    -6.733315     2.134836     1.953858
 H    -6.588019     0.642102     2.925749
 H    -0.220880    -0.812019    -3.450810
 H     2.812804    -0.016390    -2.080107
 H    -2.977671    -1.556269    -2.983358
 C    -8.373661     0.587575    -1.742000
 H    -7.858826     1.223970    -2.479429
 H    -8.433194     1.151666    -0.798454
 H    -9.405460     0.422256    -2.094612
 C    -3.832407     0.628495     3.125617
 H    -2.790559     0.517977     2.813600
 H    -4.212456    -0.375117     3.367709
 H    -3.860607     1.240680     4.043040
 C     5.684689     3.781458    -1.685719
 H     5.481719     3.309118    -2.659996
 H     5.942745     2.987796    -0.966782
 H     6.573786     4.420392    -1.806961
 C    -0.189201     6.015032     0.204434
 H     0.056014     6.444384    -0.780385
 H     0.613618     6.284959     0.908625
 H    -1.108540     6.507253     0.558473
 O     1.866292    -1.324776     2.361662
 C     2.956181    -0.615109     1.768762
 C     3.692025    -1.577410     0.842691
 O     3.374411    -2.706779     0.583888
 O     4.784073    -0.966371     0.323667
 C     5.706116    -1.789965    -0.386905
 C     6.415168    -2.715855     0.608119
 O     6.356746    -2.621239     1.806119
 O     7.129454    -3.638598    -0.049676
 C     7.857049    -4.574021     0.753541
 H     8.372102    -5.241725     0.052656
 H     8.585283    -4.053894     1.393501
 H     7.170660    -5.146539     1.394709
 C     3.858487    -0.081594     2.880852
 H     3.287205     0.606995     3.520279
 H     4.251823    -0.906453     3.492654
 H     4.706707     0.462968     2.445794
 C     6.686475    -0.880632    -1.117694
 H     7.223991    -0.238160    -0.404218
 H     7.416535    -1.487621    -1.670847
 H     6.148796    -0.237210    -1.829376
 H     5.163975    -2.432215    -1.098302
 H     2.567861     0.220177     1.168674
  134
Fej-Al-SS_RRsi-FM1-TS1 E=-3090.7557 
Al    -0.747536     0.254194     0.940254
 O    -0.000506    -1.208506     0.046838
 C     1.459030    -1.056549     2.487427
 N     0.381611    -0.342454     2.540182
 N    -2.132527    -0.607698     2.179523
 C    -3.258710    -1.101910     1.767288
 C    -3.857758    -0.916841     0.477552
 C    -5.102900    -1.557207     0.248593
 C    -3.264757    -0.063009    -0.511385
 H    -5.487588    -2.202266     1.040878
 C    -5.810340    -1.371709    -0.922893
 O    -2.090131     0.466688    -0.323023
 C    -4.033419     0.202673    -1.704536
 C    -5.241906    -0.469591    -1.860225
 H    -5.807913    -0.285434    -2.772226
 C     1.973330    -1.693529     1.305009
 C     3.231230    -2.335465     1.394540
 C     1.134590    -1.850512     0.153310
 C     3.703848    -3.151410     0.382368
 H     3.815126    -2.168954     2.301438
 C     1.564276    -2.786565    -0.855795
 C     2.825731    -3.361418    -0.712645
 H     3.161142    -4.043646    -1.492309
 C    -0.356062    -0.128686     3.778731
 C    -1.693247    -0.878870     3.558614
 C     0.272177    -0.529893     5.112736
 H    -0.599970     0.944007     3.820394
 C    -0.701640    -0.191311     6.253685
 H     0.496580    -1.611641     5.125661
 H     1.229690    -0.003150     5.262133
 C    -2.079985    -0.835972     6.047286
 H    -0.276087    -0.509401     7.219369
 H    -0.818325     0.905612     6.312129
 C    -2.683137    -0.509072     4.671317
 H    -1.984094    -1.932786     6.145182
 H    -2.770706    -0.515245     6.844231
 H    -3.634940    -1.049379     4.544922
 H    -2.915845     0.567512     4.595466
 C     5.071914    -3.860239     0.423558
 C     4.868035    -5.391995     0.361847
 H     4.356968    -5.703751    -0.561889
 H     5.838874    -5.913997     0.394806
 H     4.263218    -5.743134     1.213116
 C     5.930507    -3.411514    -0.781752
 H     6.899801    -3.937547    -0.784586
 H     5.434681    -3.626355    -1.741148
 H     6.135420    -2.329648    -0.741629
 C    -7.152843    -2.059002    -1.233457
 C    -8.248560    -0.991592    -1.460550
 H    -8.004462    -0.323813    -2.300798
 H    -9.215402    -1.470457    -1.688694
 H    -8.380700    -0.365487    -0.563718
 C    -7.607828    -2.975462    -0.083427
 H    -6.879434    -3.777907     0.113273
 H    -7.760584    -2.414398     0.852179
 H    -8.565754    -3.454439    -0.341117
 C     0.641467    -3.172623    -2.033707
 C     0.304122    -1.935735    -2.894253
 H     1.219681    -1.456180    -3.275458
 H    -0.311312    -2.231225    -3.760031
 H    -0.258000    -1.197538    -2.313194
 C    -0.663933    -3.788533    -1.473981
 H    -0.448013    -4.699509    -0.891821
 H    -1.194295    -3.078067    -0.827139
 H    -1.337512    -4.068765    -2.301011
 C    -3.560991     1.232525    -2.754157
 C    -2.192477     0.828516    -3.343536
 H    -2.252167    -0.152392    -3.840916
 H    -1.868732     1.568821    -4.094295
 H    -1.429750     0.770794    -2.560116
 C    -4.546417     1.362759    -3.932022
 H    -4.165205     2.115008    -4.640444
 H    -4.660585     0.418558    -4.488232
 H    -5.545287     1.695903    -3.608633
 H    -1.468208    -1.961661     3.637726
 H     1.995780    -1.287973     3.420541
 H    -3.848288    -1.718786     2.465679
 C    -7.008289    -2.921923    -2.508693
 H    -6.246336    -3.705494    -2.370246
 H    -6.711355    -2.318507    -3.380316
 H    -7.963775    -3.414616    -2.755314
 C    -3.452988     2.620539    -2.080990
 H    -2.742117     2.610746    -1.246042
 H    -4.435519     2.943573    -1.698728
 H    -3.116121     3.371523    -2.815847
 C     5.849906    -3.532854     1.710706
 H     5.310639    -3.865435     2.611686
 H     6.045927    -2.453467     1.807514
 H     6.823992    -4.047177     1.701077
 C     1.287820    -4.221203    -2.960721
 H     1.530112    -5.156754    -2.432181
 H     2.208163    -3.847383    -3.437810
 H     0.582914    -4.473979    -3.768123
 O     1.156866     6.283978    -0.307431
 C     0.662670     5.380716     0.308181
 C    -0.833501     5.070858     0.329222
 O     1.407604     4.548656     1.059699
 O    -1.073983     3.650891     0.349166
 H    -1.232663     5.492649     1.273718
 C    -1.577812     5.678718    -0.841783
 C     0.737745     3.628818     1.938251
 C    -0.384710     2.873028     1.219451
 H    -2.650208     5.453627    -0.765089
 H    -1.196049     5.283528    -1.793219
 H    -1.430341     6.767077    -0.839247
 H     0.191520     4.222996     2.699623
 C     1.799431     2.799169     2.626308
 O    -1.036598     1.984806     1.845769
 H     2.346110     2.193574     1.892362
 H     1.335745     2.140191     3.370461
 H     2.496323     3.476222     3.141515
 O     0.442939     1.565317     0.159872
 C     1.113466     1.513773    -1.074624
 C     2.565372     1.068056    -0.893750
 O     3.216673     1.114023     0.120240
 O     3.058844     0.605950    -2.063827
 C     4.426289     0.201047    -2.069416
 C     5.328935     1.423746    -1.901737
 O     5.006303     2.563952    -2.106659
 O     6.562927     1.037346    -1.535614
 C     7.529724     2.078351    -1.377701
 H     8.465785     1.585766    -1.087429
 H     7.664668     2.633052    -2.318572
 H     7.211678     2.786224    -0.597784
 C     1.093773     2.825624    -1.868421
 H     1.562322     2.663750    -2.848982
 H     0.056722     3.152454    -2.019662
 H     1.662942     3.611589    -1.354663
 C     4.692260    -0.507764    -3.392281
 H     4.039308    -1.387873    -3.481145
 H     4.491977     0.167984    -4.237407
 H     5.739896    -0.837476    -3.437981
 H     4.610378    -0.473234    -1.219840
 H     0.635839     0.741584    -1.698769
  134
Fej-Al-SS_RRsi-FM1-TS2 E=-3090.7593
Al    -0.265254    -0.100937    -0.054366
 O    -1.634286     1.141968    -0.270481
 C     0.682168     2.382450    -1.383023
 N     0.852687     1.102527    -1.273298
 N    -0.388558    -1.041121    -1.865609
 C    -1.418501    -1.748832    -2.209997
 C    -2.430193    -2.275137    -1.339927
 C    -3.496628    -2.978210    -1.955683
 C    -2.338132    -2.147926     0.085850
 H    -3.504589    -3.022145    -3.046402
 C    -4.488993    -3.585989    -1.212121
 O    -1.382344    -1.436291     0.629002
 C    -3.317651    -2.857684     0.874670
 C    -4.344008    -3.511155     0.196198
 H    -5.096027    -4.021171     0.795521
 C    -0.399159     3.124431    -0.791857
 C    -0.341666     4.539753    -0.842428
 C    -1.591302     2.443949    -0.367768
 C    -1.424562     5.323927    -0.490751
 H     0.594732     4.992337    -1.174205
 C    -2.758159     3.248010    -0.105072
 C    -2.616790     4.631866    -0.150222
 H    -3.491208     5.236818     0.085263
 C     1.601440     0.315423    -2.245550
 C     0.528498    -0.575272    -2.917040
 C     2.450084     1.017570    -3.304854
 H     2.256273    -0.359808    -1.674255
 C     3.129022    -0.041701    -4.190202
 H     1.822135     1.678794    -3.928570
 H     3.213657     1.653983    -2.827252
 C     2.122282    -1.023274    -4.807969
 H     3.714420     0.450391    -4.984063
 H     3.850744    -0.603693    -3.572205
 C     1.207488    -1.666555    -3.753801
 H     1.497971    -0.485408    -5.544535
 H     2.655742    -1.806599    -5.370983
 H     0.456443    -2.303330    -4.248584
 H     1.787912    -2.322430    -3.081737
 C    -1.402132     6.863713    -0.486333
 C    -2.447015     7.406291    -1.489034
 H    -3.467185     7.075798    -1.240442
 H    -2.447183     8.509056    -1.489348
 H    -2.225271     7.065125    -2.512968
 C    -1.737756     7.380782     0.931928
 H    -1.732669     8.483341     0.953922
 H    -2.732250     7.047683     1.266684
 H    -1.000596     7.021540     1.667500
 C    -5.686160    -4.335636    -1.825221
 C    -5.666972    -5.813274    -1.369380
 H    -5.729076    -5.907383    -0.274323
 H    -6.522088    -6.362510    -1.797466
 H    -4.741882    -6.314595    -1.696029
 C    -5.653028    -4.308167    -3.363715
 H    -5.688020    -3.279400    -3.755507
 H    -4.750795    -4.797623    -3.763493
 H    -6.525515    -4.845754    -3.767518
 C    -4.119782     2.591985     0.213433
 C    -4.024122     1.762614     1.513717
 H    -3.740064     2.401429     2.365947
 H    -5.001616     1.308178     1.746768
 H    -3.286804     0.958049     1.417883
 C    -4.540280     1.677347    -0.962650
 H    -4.648933     2.261653    -1.891309
 H    -3.803793     0.882373    -1.133986
 H    -5.513081     1.205211    -0.746157
 C    -3.208706    -2.976414     2.412573
 C    -3.112944    -1.592424     3.089350
 H    -4.024201    -1.004196     2.900107
 H    -3.008187    -1.709369     4.180394
 H    -2.259587    -1.019127     2.715368
 C    -4.422627    -3.693077     3.039136
 H    -4.288544    -3.738171     4.131245
 H    -5.365371    -3.157125     2.845380
 H    -4.533906    -4.729206     2.683723
 H    -0.045817     0.079621    -3.602806
 H     1.348845     2.957865    -2.045118
 H    -1.556278    -1.989463    -3.277509
 C    -7.003276    -3.673141    -1.359228
 H    -7.052354    -2.621780    -1.684559
 H    -7.104877    -3.688055    -0.263124
 H    -7.874042    -4.202589    -1.780646
 C    -1.958699    -3.829774     2.736405
 H    -1.056965    -3.422426     2.263591
 H    -2.088632    -4.860389     2.369476
 H    -1.789073    -3.874404     3.825186
 C    -0.022932     7.419372    -0.883879
 H     0.263618     7.117993    -1.904015
 H     0.767297     7.085810    -0.192921
 H    -0.040817     8.520446    -0.859483
 C    -5.235481     3.636578     0.410324
 H    -5.386301     4.260579    -0.484958
 H    -5.037185     4.301976     1.265513
 H    -6.185543     3.118373     0.614005
 O     0.274946     0.852457     5.097854
 C     0.404772     0.380955     3.998537
 C    -0.149500     1.094914     2.744056
 O     1.070550    -0.793871     3.879374
 O     0.382265     0.584347     1.559361
 H    -1.244560     0.928136     2.789143
 C     0.103783     2.600199     2.889579
 C     1.105050    -1.602349     2.700945
 C     1.779258    -0.896571     1.538329
 H    -0.388735     3.145004     2.073317
 H     1.184922     2.806940     2.843920
 H    -0.279637     2.960681     3.853428
 H     0.087580    -1.833858     2.368539
 C     1.853125    -2.880045     3.063771
 O     1.496876    -1.144748     0.341524
 H     2.880241    -2.645500     3.376508
 H     1.893691    -3.556275     2.197311
 H     1.330179    -3.385211     3.888526
 O     2.923863    -0.333442     1.905385
 C     3.794410     0.229844     0.928150
 C     4.673394    -0.883262     0.359739
 O     4.740271    -2.006831     0.778131
 O     5.404828    -0.417554    -0.679315
 C     6.460393    -1.263584    -1.139864
 C     7.554982    -1.318147    -0.068311
 O     7.618184    -0.597721     0.893546
 O     8.448755    -2.268453    -0.368974
 C     9.540257    -2.429102     0.543530
 H    10.155377    -3.243351     0.142400
 H    10.128527    -1.502009     0.613549
 H     9.168764    -2.687063     1.546188
 H     6.080491    -2.287842    -1.276114
 H     3.204060     0.669405     0.112053
 C     6.984629    -0.696024    -2.452864
 H     7.809028    -1.320385    -2.824315
 H     6.184615    -0.681478    -3.206756
 H     7.351545     0.331665    -2.310550
 C     4.632596     1.301506     1.619133
 H     3.970014     2.079788     2.023944
 H     5.214027     0.861818     2.441799
 H     5.331701     1.752236     0.902296
  134
Fej-Al-SS_RRsi-FM2-TS1 E=-3090.7550 
Al    -0.332065    -0.115150    -0.077252
 N     0.224712    -1.596549     1.193175
 N     0.053914     0.895282     1.650862
 C     1.305019    -1.153994     2.059849
 C    -0.429945    -2.696973     1.361918
 O    -0.842848     1.498314    -0.846469
 O    -2.084146    -0.667278     0.238463
 C     0.763115     0.144080     2.703983
 C    -0.605281     1.964926     1.971737
 C     1.849627    -2.094198     3.132711
 H     2.142240    -0.881156     1.401314
 C    -1.731754    -2.965828     0.807193
 H    -0.022848    -3.468883     2.034002
 C    -1.395158     2.564310    -0.332246
 C    -2.558061    -1.881520     0.357359
 C     1.897801     0.882568     3.426697
 H     0.013167    -0.158380     3.461773
 C    -1.363080     2.801092     1.082954
 H    -0.592690     2.294657     3.024484
 C     2.977531    -1.381257     3.899262
 H     2.233788    -3.018557     2.670465
 H     1.048227    -2.390632     3.834315
 C    -2.236837    -4.284033     0.908543
 C    -2.019346     3.568712    -1.158922
 C    -3.946246    -2.172471     0.101144
 C     2.520125    -0.038244     4.489714
 H     1.524675     1.806632     3.898425
 H     2.670177     1.179974     2.698080
 C    -2.032910     3.911229     1.657601
 H     3.360108    -2.034797     4.700663
 H     3.817304    -1.202783     3.205832
 C    -3.544774    -4.589473     0.577060
 H    -1.552919    -5.056755     1.265446
 C    -1.921084     3.519998    -2.700572
 C    -2.665919     4.623146    -0.519986
 C    -4.936083    -1.051689    -0.282190
 C    -4.364966    -3.497017     0.196670
 H     3.371072     0.472093     4.969761
 H     1.777787    -0.223461     5.287929
 C    -2.721450     4.825212     0.883233
 H    -1.983308     4.019154     2.742676
 C    -4.132636    -6.012112     0.628076
 C    -0.429402     3.627053    -3.095798
 C    -2.525329     2.214637    -3.262365
 C    -2.660727     4.692686    -3.374256
 H    -3.164465     5.362408    -1.145085
 C    -4.507949    -0.419404    -1.624457
 C    -4.964092     0.027858     0.826395
 C    -6.376559    -1.574211    -0.450056
 H    -5.407324    -3.714120    -0.031840
 C    -3.498581     6.024155     1.458178
 C    -3.086638    -7.051231     1.069815
 C    -5.309447    -6.058618     1.630177
 C    -4.642528    -6.410409    -0.776563
 H    -0.003765     4.585999    -2.758773
 H     0.153075     2.813980    -2.646145
 H    -0.314527     3.571080    -4.191320
 H    -2.417243     2.191477    -4.360039
 H    -3.599314     2.152023    -3.029912
 H    -2.033361     1.331102    -2.840921
 H    -3.740595     4.682228    -3.156927
 H    -2.257449     5.672871    -3.074880
 H    -2.545947     4.612741    -4.466803
 H    -4.520731    -1.171356    -2.430529
 H    -3.497931    -0.001173    -1.558030
 H    -5.203704     0.389079    -1.905972
 H    -5.674190     0.828017     0.558012
 H    -5.293962    -0.406770     1.784673
 H    -3.974525     0.478362     0.970093
 H    -6.764307    -2.033223     0.473451
 H    -6.463009    -2.311612    -1.263885
 H    -7.040081    -0.731943    -0.702273
 C    -2.911744     7.344179     0.906242
 C    -3.424818     6.072544     2.994717
 C    -4.986171     5.916464     1.049399
 H    -2.227242    -7.085681     0.381687
 H    -2.705278    -6.844531     2.082342
 H    -3.538403    -8.055895     1.086591
 H    -6.113353    -5.359851     1.352179
 H    -4.972849    -5.793080     2.645097
 H    -5.747687    -7.070052     1.669272
 H    -3.822160    -6.394804    -1.511755
 H    -5.425919    -5.726341    -1.137439
 H    -5.069535    -7.427348    -0.762108
 H    -2.972040     7.394013    -0.191856
 H    -1.852440     7.453603     1.188482
 H    -3.463227     8.211005     1.307149
 H    -3.851518     5.167219     3.454496
 H    -2.388680     6.182265     3.352139
 H    -3.996605     6.935609     3.370914
 H    -5.560675     6.770942     1.444576
 H    -5.110778     5.909984    -0.044388
 H    -5.436688     4.990908     1.441676
 O    -0.274474    -1.277762    -1.630827
 C     0.933156    -1.441103    -1.965507
 C     1.390067    -1.111501    -3.385155
 O     1.574571    -2.511755    -1.447039
 O     2.828142    -1.040963    -3.446179
 C     2.715649    -3.069338    -2.121546
 C     3.548350    -2.003924    -2.837400
 O     4.748224    -2.010307    -2.900830
 O     1.506513    -0.013982    -0.872241
 C     2.596761     0.850844    -1.020614
 C     3.892363     0.205324    -0.517092
 O     3.979275    -0.798173     0.151549
 O     4.962760     0.898699    -0.944484
 C     6.248697     0.430478    -0.544993
 C     6.468517     0.771570     0.930964
 O     5.703296     1.385294     1.630055
 O     7.648335     0.287676     1.347773
 C     7.989494     0.526376     2.715273
 H     8.982400     0.085071     2.864193
 H     7.257149     0.052358     3.386062
 H     8.013582     1.605331     2.929333
 H     1.063740    -1.984610    -3.985137
 H     2.333038    -3.738386    -2.919470
 C     3.520479    -3.875128    -1.121900
 H     4.365445    -4.358524    -1.630939
 H     3.908936    -3.211532    -0.337949
 H     2.881422    -4.646863    -0.669756
 C     0.805737     0.141477    -3.992120
 H     1.062906     1.026838    -3.401059
 H     1.184291     0.266248    -5.016705
 H    -0.288264     0.059411    -4.017837
 C     2.403779     2.222208    -0.356026
 H     1.521810     2.719088    -0.778049
 H     2.262794     2.126154     0.727194
 H     3.290858     2.844908    -0.538054
 C     7.281739     1.066167    -1.466673
 H     7.070966     0.769698    -2.504024
 H     7.244969     2.163957    -1.397213
 H     8.289295     0.723851    -1.193781
 H     6.278991    -0.666660    -0.636640
 H     2.785634     1.041427    -2.091996
  134
Fej-Al-SS_RRsi-FM2-TS2 E=-3090.7545
Al    -0.643163    -0.192496    -0.040177
 O    -0.335179     1.610466    -0.444511
 C     1.971451     0.296555    -1.444193
 N     1.043484    -0.560144    -1.160543
 N    -1.410795    -1.049683    -1.742156
 C    -2.675737    -1.104246    -2.027094
 C    -3.770619    -0.653340    -1.221561
 C    -5.069083    -0.885183    -1.746913
 C    -3.574454    -0.017440     0.049160
 H    -5.136207    -1.382493    -2.716299
 C    -6.204538    -0.508907    -1.060659
 O    -2.369497     0.133478     0.536248
 C    -4.754378     0.442390     0.744863
 C    -5.991520     0.157669     0.172917
 H    -6.878662     0.484143     0.711912
 C     1.977421     1.672741    -1.038392
 C     3.168401     2.413803    -1.244901
 C     0.762882     2.298739    -0.598075
 C     3.223577     3.774437    -1.015566
 H     4.045598     1.864113    -1.591096
 C     0.806065     3.726335    -0.382285
 C     2.014386     4.384161    -0.589661
 H     2.038416     5.457711    -0.408811
 O     0.333335     0.202522     1.680986
 C     0.608265    -0.873835     2.263581
 C    -0.162519    -1.465133     3.450303
 O    -0.337707    -1.919702     0.814733
 O    -1.563050    -1.568304     3.259063
 H     0.267809    -2.462816     3.633259
 C     0.049246    -0.584135     4.679824
 C    -1.107463    -2.977354     1.317216
 C    -2.093790    -2.438873     2.359979
 H    -0.493911    -1.016850     5.531849
 H    -0.338183     0.427338     4.490832
 H     1.117287    -0.522545     4.931588
 H    -0.418990    -3.656631     1.865603
 C    -1.825788    -3.825735     0.273556
 O    -3.262787    -2.708734     2.416383
 H    -2.583259    -3.243551    -0.266752
 H    -2.341159    -4.661846     0.768045
 H    -1.097912    -4.238326    -0.439959
 C     0.893717    -1.801561    -1.912810
 C    -0.427079    -1.597849    -2.696357
 C     2.024962    -2.239855    -2.842935
 H     0.726031    -2.594689    -1.168059
 C     1.634926    -3.537960    -3.563279
 H     2.234311    -1.459171    -3.596420
 H     2.947228    -2.390348    -2.259466
 C     0.320815    -3.375102    -4.336081
 H     2.442741    -3.846683    -4.246872
 H     1.529083    -4.348129    -2.820183
 C    -0.823732    -2.882846    -3.437646
 H     0.471895    -2.652295    -5.158654
 H     0.034392    -4.327572    -4.811260
 H    -1.720509    -2.720455    -4.055658
 H    -1.084295    -3.657217    -2.696746
 C     4.492822     4.626144    -1.201384
 C     4.231135     5.733656    -2.248336
 H     3.408528     6.399311    -1.945684
 H     5.129610     6.358268    -2.385366
 H     3.965932     5.298076    -3.224938
 C     4.880172     5.278526     0.146116
 H     5.782954     5.901676     0.031741
 H     4.077854     5.924627     0.534146
 H     5.089228     4.511874     0.909277
 C    -7.637288    -0.760562    -1.564335
 C    -8.400673    -1.629481    -0.537982
 H    -8.460815    -1.142935     0.447547
 H    -9.432326    -1.816921    -0.879997
 H    -7.903712    -2.602609    -0.398630
 C    -7.648627    -1.494391    -2.917311
 H    -7.144546    -0.911374    -3.704445
 H    -7.159008    -2.479147    -2.853633
 H    -8.686704    -1.662737    -3.245276
 C    -0.428255     4.493387     0.132919
 C    -0.733169     4.004104     1.568575
 H     0.114506     4.232932     2.235106
 H    -1.624743     4.512271     1.969286
 H    -0.908510     2.921662     1.598568
 C    -1.637966     4.270330    -0.804856
 H    -1.415600     4.654408    -1.814532
 H    -1.895786     3.208941    -0.888388
 H    -2.517126     4.815727    -0.424726
 C    -4.682022     1.300414     2.028872
 C    -4.060225     2.660893     1.647532
 H    -4.695464     3.196699     0.923235
 H    -3.950654     3.298127     2.541287
 H    -3.068993     2.525128     1.201400
 C    -6.074496     1.572255     2.633954
 H    -5.955318     2.181567     3.543477
 H    -6.733315     2.134836     1.953858
 H    -6.588019     0.642102     2.925749
 H    -0.220880    -0.812019    -3.450810
 H     2.812804    -0.016390    -2.080107
 H    -2.977671    -1.556269    -2.983358
 C    -8.373661     0.587575    -1.742000
 H    -7.858826     1.223970    -2.479429
 H    -8.433194     1.151666    -0.798454
 H    -9.405460     0.422256    -2.094612
 C    -3.832407     0.628495     3.125617
 H    -2.790559     0.517977     2.813600
 H    -4.212456    -0.375117     3.367709
 H    -3.860607     1.240680     4.043040
 C     5.684689     3.781458    -1.685719
 H     5.481719     3.309118    -2.659996
 H     5.942745     2.987796    -0.966782
 H     6.573786     4.420392    -1.806961
 C    -0.189201     6.015032     0.204434
 H     0.056014     6.444384    -0.780385
 H     0.613618     6.284959     0.908625
 H    -1.108540     6.507253     0.558473
 O     1.866292    -1.324776     2.361662
 C     2.956181    -0.615109     1.768762
 C     3.692025    -1.577410     0.842691
 O     3.374411    -2.706779     0.583888
 O     4.784073    -0.966371     0.323667
 C     5.706116    -1.789965    -0.386905
 C     6.415168    -2.715855     0.608119
 O     6.356746    -2.621239     1.806119
 O     7.129454    -3.638598    -0.049676
 C     7.857049    -4.574021     0.753541
 H     8.372102    -5.241725     0.052656
 H     8.585283    -4.053894     1.393501
 H     7.170660    -5.146539     1.394709
 C     3.858487    -0.081594     2.880852
 H     3.287205     0.606995     3.520279
 H     4.251823    -0.906453     3.492654
 H     4.706707     0.462968     2.445794
 C     6.686475    -0.880632    -1.117694
 H     7.223991    -0.238160    -0.404218
 H     7.416535    -1.487621    -1.670847
 H     6.148796    -0.237210    -1.829376
 H     5.163975    -2.432215    -1.098302
 H     2.567861     0.220177     1.168674
  134
Fej-Al-SS-SS-FM1-INT2 E=-3090.7777 
Al     1.880348    -0.219119    -0.097578
 O     3.412184     0.770702    -0.353879
 C     4.201519    -1.958585    -0.594214
 N     2.923071    -1.835313    -0.772078
 N     1.002641    -0.586217    -1.953660
 C    -0.056048     0.020599    -2.395961
 C    -0.774771     1.088787    -1.763664
 C    -1.938170     1.568640    -2.420121
 C    -0.342140     1.646117    -0.518942
 H    -2.204906     1.105882    -3.372605
 C    -2.705882     2.585931    -1.884829
 O     0.732955     1.209738     0.064946
 C    -1.137392     2.703647     0.056021
 C    -2.264606     3.119317    -0.643975
 H    -2.859260     3.920866    -0.208928
 C     5.069628    -0.932444    -0.087070
 C     6.410221    -1.289530     0.203419
 C     4.643317     0.437986    -0.067870
 C     7.360711    -0.340913     0.529873
 H     6.668300    -2.349379     0.155865
 C     5.636055     1.439273     0.228815
 C     6.927011     1.010701     0.521932
 H     7.668300     1.770486     0.766018
 O    -2.643226    -0.815300     1.871668
 C    -2.624405    -1.853127     1.266518
 C    -1.787019    -3.077205     1.638656
 O     2.174177    -0.554744     1.652297
 O    -0.603732    -2.663613     2.341214
 C     1.522831    -1.474928     2.426646
 C     0.276538    -1.927388     1.675923
 O     0.135695    -1.640835     0.492344
 C     2.166122    -2.696367    -1.669174
 C     1.579705    -1.708455    -2.714402
 C     2.898374    -3.857860    -2.342603
 H     1.309544    -3.104710    -1.104558
 C     1.962136    -4.590794    -3.312559
 H     3.773204    -3.477700    -2.899674
 H     3.284370    -4.555634    -1.580896
 C     1.380576    -3.628528    -4.353714
 H     2.503056    -5.412042    -3.810325
 H     1.138424    -5.059862    -2.744499
 C     0.661504    -2.437285    -3.703793
 H     2.198054    -3.252775    -4.995320
 H     0.683851    -4.160534    -5.021918
 H     0.317180    -1.752396    -4.494839
 H    -0.240085    -2.787568    -3.169743
 C     8.823435    -0.677003     0.874559
 C     9.769698     0.008105    -0.138609
 H     9.659464     1.103282    -0.128025
 H    10.822712    -0.221727     0.095894
 H     9.564948    -0.337849    -1.164452
 C     9.149633    -0.173221     2.299869
 H    10.197260    -0.398441     2.561422
 H     9.011323     0.914857     2.392554
 H     8.499623    -0.656361     3.046651
 C    -3.958562     3.166123    -2.568700
 C    -5.166255     3.109414    -1.604318
 H    -4.994091     3.704921    -0.694867
 H    -6.068868     3.511699    -2.094310
 H    -5.380763     2.076516    -1.287608
 C    -4.329029     2.389114    -3.844501
 H    -3.528773     2.432928    -4.599818
 H    -4.540303     1.329227    -3.630504
 H    -5.233708     2.822344    -4.299830
 C     5.261116     2.935660     0.278032
 C     4.261389     3.158282     1.436247
 H     4.729612     2.910774     2.402701
 H     3.943661     4.213555     1.472789
 H     3.369596     2.531097     1.319938
 C     4.637544     3.386073    -1.064699
 H     5.349032     3.235882    -1.893960
 H     3.720385     2.829062    -1.288747
 H     4.393058     4.460720    -1.023760
 C    -0.738342     3.362043     1.392949
 C     0.609171     4.096160     1.209233
 H     0.515201     4.906826     0.467997
 H     0.934757     4.544643     2.162897
 H     1.391368     3.406507     0.871932
 C    -1.778524     4.396351     1.866042
 H    -1.449738     4.826812     2.824909
 H    -1.894458     5.232552     1.158000
 H    -2.769297     3.942881     2.030974
 H     2.448563    -1.309782    -3.274469
 H     4.702459    -2.885244    -0.913725
 H    -0.486142    -0.300796    -3.355214
 C    -3.691308     4.639038    -2.958737
 H    -2.846367     4.713428    -3.661596
 H    -3.447509     5.254541    -2.079016
 H    -4.578554     5.082268    -3.441607
 C    -0.609568     2.289956     2.500669
 H     0.196129     1.583697     2.270912
 H    -1.546417     1.720962     2.611632
 H    -0.383563     2.773924     3.465718
 C     9.090911    -2.192269     0.830802
 H     8.911092    -2.611817    -0.171723
 H     8.460578    -2.739858     1.549132
 H    10.142014    -2.395687     1.090320
 C     6.484903     3.836595     0.535489
 H     7.251118     3.732790    -0.249795
 H     6.959199     3.634897     1.508959
 H     6.163193     4.889960     0.544645
 O    -3.382029    -2.131597     0.192360
 C    -4.344398    -1.144369    -0.190168
 C    -5.469086    -1.119733     0.842528
 O    -5.677521    -1.970317     1.666999
 O    -6.218825    -0.013316     0.679502
 C    -7.419842     0.077808     1.445881
 C    -8.474276    -0.832206     0.808848
 O    -8.333166    -1.445336    -0.217466
 O    -9.586601    -0.846803     1.555599
 C   -10.663285    -1.661646     1.082396
 H   -11.473719    -1.550404     1.812665
 H   -10.995403    -1.328844     0.087654
 H   -10.350654    -2.714259     1.014536
 H     2.113344    -2.420769     2.543116
 H    -3.867894    -0.152120    -0.203251
 H    -7.232290    -0.302448     2.462320
 C     1.207690    -0.971356     3.841451
 H     0.739661    -1.757064     4.453582
 H     2.149625    -0.660850     4.315802
 H     0.536849    -0.101481     3.802573
 C    -2.568697    -4.003354     2.560190
 H    -1.970328    -4.894470     2.800023
 H    -2.821938    -3.479974     3.493606
 H    -3.502591    -4.311835     2.069824
 H    -1.497939    -3.587603     0.708212
 C    -4.868211    -1.520080    -1.570928
 H    -4.042173    -1.505886    -2.296425
 H    -5.314662    -2.524999    -1.551682
 H    -5.639556    -0.805050    -1.886945
 C    -7.848949     1.538848     1.485410
 H    -7.055702     2.146788     1.943606
 H    -8.037346     1.918117     0.469738
 H    -8.766727     1.641615     2.080448
  134
Fej-Al-SS-SS-FM2-INT2 E=-3090.7662
Al     1.864421     0.061565     0.969171
 O     1.837331     0.933641    -0.689877
 C     2.862278     2.887138     1.100548
 N     2.946820     1.689334     1.577900
 N     3.731677    -0.707799     1.015655
 C     4.069152    -1.817326     0.434916
 C     3.188010    -2.775793    -0.172498
 C     3.784279    -3.944123    -0.713769
 C     1.761604    -2.610289    -0.165950
 H     4.874783    -3.997792    -0.707688
 C     3.026390    -4.983080    -1.218561
 O     1.212469    -1.505734     0.238953
 C     0.958117    -3.726799    -0.603208
 C     1.616773    -4.837273    -1.119887
 H     1.007227    -5.669161    -1.470671
 C     2.112353     3.230375    -0.081234
 C     1.958321     4.599757    -0.407756
 C     1.737814     2.194810    -1.003973
 C     1.448466     5.002284    -1.629254
 H     2.268766     5.331959     0.340542
 C     1.308020     2.606512    -2.318602
 C     1.158193     3.969172    -2.558809
 H     0.801494     4.271865    -3.542356
 O    -2.963620    -0.130336     0.869127
 C    -3.141937     1.057058     0.913955
 C    -2.516756     2.000280     1.944452
 O     1.523079    -0.371172     2.722306
 O    -1.621874     1.255445     2.791425
 C     0.318504    -0.097371     3.313276
 C    -0.486177     0.756951     2.342945
 O    -0.043454     0.949839     1.213018
 C     4.006471     1.237208     2.468603
 C     4.750829     0.141846     1.655319
 C     4.991182     2.263409     3.027628
 H     3.505266     0.721733     3.303949
 C     6.026359     1.559335     3.919642
 H     5.508524     2.787047     2.203145
 H     4.452758     3.032789     3.606299
 C     6.745211     0.426807     3.174844
 H     6.759026     2.291302     4.297381
 H     5.514530     1.144755     4.806453
 C     5.763429    -0.578950     2.555402
 H     7.369970     0.861086     2.372956
 H     7.436531    -0.096764     3.855408
 H     6.325565    -1.336678     1.986637
 H     5.212434    -1.117539     3.346187
 C     1.223168     6.475058    -2.020148
 C     2.067793     6.824054    -3.267696
 H     1.799942     6.200149    -4.133981
 H     1.914870     7.876947    -3.558138
 H     3.141497     6.677158    -3.069565
 C    -0.273251     6.701246    -2.337902
 H    -0.456458     7.749519    -2.628060
 H    -0.617118     6.062433    -3.165923
 H    -0.900323     6.476324    -1.460257
 C     3.625656    -6.261227    -1.833847
 C     3.187118    -7.494299    -1.009785
 H     2.092102    -7.605038    -0.986700
 H     3.604948    -8.419526    -1.441111
 H     3.536120    -7.415210     0.032213
 C     5.164273    -6.222472    -1.854901
 H     5.544075    -5.372005    -2.442913
 H     5.587279    -6.152930    -0.840251
 H     5.557171    -7.143944    -2.313310
 C     1.028569     1.563472    -3.422032
 C    -0.133692     0.642114    -2.993283
 H    -1.053965     1.228047    -2.836677
 H    -0.339170    -0.105629    -3.777629
 H     0.103134     0.111778    -2.064643
 C     2.300922     0.718352    -3.674524
 H     3.133353     1.357240    -4.013201
 H     2.613424     0.188128    -2.766389
 H     2.107850    -0.028995    -4.462312
 C    -0.579875    -3.700746    -0.460396
 C    -1.188482    -2.550496    -1.292903
 H    -0.914115    -2.647957    -2.355893
 H    -2.288435    -2.578222    -1.220660
 H    -0.846480    -1.574349    -0.932702
 C    -1.228859    -5.013025    -0.942118
 H    -2.318951    -4.953020    -0.795650
 H    -1.052646    -5.196893    -2.014238
 H    -0.870170    -5.889283    -0.379090
 H     5.306089     0.667027     0.851951
 H     3.454132     3.700078     1.551883
 H     5.134283    -2.098447     0.414686
 C     3.129711    -6.416924    -3.290180
 H     3.443411    -5.559321    -3.906477
 H     2.032214    -6.482592    -3.345218
 H     3.540632    -7.333890    -3.745070
 C    -0.950384    -3.519192     1.031630
 H    -0.511567    -2.600764     1.439826
 H    -0.590485    -4.372964     1.628932
 H    -2.044904    -3.455977     1.147848
 C     1.623306     7.437953    -0.888006
 H     2.691992     7.352293    -0.635321
 H     1.039921     7.257676     0.028764
 H     1.440318     8.479265    -1.197420
 C     0.637540     2.219512    -4.760606
 H     1.427642     2.882737    -5.147611
 H    -0.294330     2.802718    -4.685210
 H     0.469523     1.433881    -5.514002
 O    -3.974403     1.748947     0.118590
 C    -4.830688     1.019343    -0.775395
 C    -5.714208     0.067719     0.039655
 O    -5.962228     0.212309     1.208098
 O    -6.230557    -0.892270    -0.743356
 C    -7.222054    -1.765076    -0.182595
 C    -8.435255    -0.933176     0.255922
 O    -8.686730     0.170332    -0.152772
 O    -9.219263    -1.627906     1.090433
 C   -10.418692    -0.977832     1.520970
 H   -10.929661    -1.688054     2.182088
 H   -10.181087    -0.051053     2.063734
 H   -11.056251    -0.727067     0.659923
 C    -6.659020    -2.729053     0.856301
 H    -5.784048    -3.246617     0.436085
 H    -6.356625    -2.200930     1.768919
 H    -7.421461    -3.477362     1.112255
 C    -4.086242     0.413234    -1.957492
 H    -3.500680     1.197312    -2.459029
 H    -3.407132    -0.387417    -1.639191
 H    -4.809494     0.004037    -2.675645
 C    -1.921649     3.289653     1.385210
 H    -1.500994     3.886444     2.208471
 H    -1.133326     3.093052     0.648465
 H    -2.722878     3.871357     0.909281
 C     0.450276     0.567239     4.692703
 H    -0.532075     0.747644     5.154593
 H     1.033426    -0.096782     5.347150
 H     0.987682     1.525717     4.610163
 H    -0.308889    -1.012721     3.444740
 H    -3.344028     2.252727     2.626610
 H    -5.528105     1.790791    -1.142258
 H    -7.568200    -2.342182    -1.056421
134
Fej-FM1-SS-SSre-TS1 E=-3090.751199
Al     0.873377     0.106824     0.609514
 O     0.048920     1.665885     0.016027
 O     2.234817     0.328133    -0.625588
 N    -0.324852     0.273300     2.258448
 N     2.247991     0.458386     2.120359
 O     1.205611    -1.761570     1.002304
 C     0.203811    -2.424061     0.551607
 O    -0.770707    -2.693497     1.469323
 C    -1.448580    -3.958280     1.437204
 C    -1.750222    -4.418380     0.010699
 O    -0.757807    -4.156921    -0.870401
 C     0.474980    -3.629188    -0.347501
 H    -0.751462    -4.719000     1.848147
 C    -2.675241    -3.890706     2.324047
 H     0.898353    -4.377469     0.351415
 C     1.464773    -3.430603    -1.470532
 C    -1.444535     0.914522     2.320712
 C     3.526999     0.375256     1.938457
 C     4.224014     0.277166     0.685421
 C     5.636580     0.180739     0.756208
 C     3.539882     0.305279    -0.572128
 H     6.086436     0.149765     1.750493
 C     6.421891     0.126347    -0.379563
 C     4.353459     0.330326    -1.764789
 C     5.733626     0.222228    -1.614905
 H     6.338887     0.219415    -2.519843
 C    -1.961550     1.788758     1.300084
 C    -3.238196     2.363560     1.513489
 C    -1.119903     2.219121     0.224724
 C    -3.726880     3.370477     0.700417
 H    -3.818211     1.993856     2.361335
 C    -1.595308     3.301762    -0.598923
 C    -2.864843     3.811356    -0.335307
 H    -3.224643     4.620512    -0.968983
 C     0.339162    -0.245226     3.449403
 C     1.690260     0.519703     3.483141
 C    -0.394161    -0.145022     4.786592
 H     0.569007    -1.303753     3.252524
 C     0.493416    -0.681752     5.917030
 H    -0.659067     0.905793     5.002830
 H    -1.339121    -0.711249     4.739927
 C     1.832684     0.060725     5.970862
 H    -0.030923    -0.593877     6.882576
 H     0.676566    -1.759622     5.758264
 C     2.576394     0.012341     4.627500
 H     1.651204     1.115370     6.247149
 H     2.474048    -0.359318     6.762832
 H     3.496335     0.613485     4.705216
 H     2.888710    -1.023988     4.406656
 C    -5.100667     4.038481     0.897072
 C    -4.904718     5.538542     1.219770
 H    -4.375290     6.065676     0.411287
 H    -5.878739     6.036475     1.359685
 H    -4.318541     5.669050     2.143325
 C    -5.941240     3.902812    -0.393230
 H    -6.923068     4.389444    -0.270005
 H    -5.446677     4.369785    -1.258663
 H    -6.116609     2.843422    -0.639468
 C     7.955721    -0.007721    -0.359479
 C     8.371344    -1.291615    -1.114521
 H     8.037064    -1.276728    -2.163367
 H     9.468478    -1.403812    -1.117267
 H     7.937576    -2.185718    -0.638935
 C     8.505738    -0.095800     1.075433
 H     8.271874     0.807286     1.661228
 H     8.103788    -0.967880     1.615091
 H     9.602313    -0.197977     1.051934
 C    -0.735545     3.869899    -1.748689
 C    -0.525052     2.775879    -2.820568
 H    -1.493723     2.438210    -3.223943
 H     0.070886     3.169973    -3.659633
 H     0.005626     1.910422    -2.406956
 C     0.625854     4.358982    -1.199473
 H     0.477954     5.168548    -0.465723
 H     1.178474     3.546315    -0.713320
 H     1.244374     4.758605    -2.020035
 C     3.732197     0.532574    -3.163092
 C     3.043389     1.915571    -3.194287
 H     3.781959     2.719844    -3.045173
 H     2.554005     2.080702    -4.168717
 H     2.283486     1.997031    -2.408791
 C     4.784163     0.510095    -4.289454
 H     4.279613     0.660930    -5.256840
 H     5.531888     1.311983    -4.184353
 H     5.316960    -0.452812    -4.344619
 H     1.438200     1.580629     3.681760
 H    -2.034801     0.878290     3.248100
 H     4.189007     0.383607     2.815827
 C     8.598003     1.219941    -1.046301
 H     8.327346     2.150565    -0.522478
 H     8.275313     1.320874    -2.093850
 H     9.697562     1.134456    -1.045022
 C     2.706267    -0.577989    -3.471866
 H     1.911316    -0.592584    -2.719087
 H     3.193423    -1.566549    -3.483266
 H     2.253314    -0.414739    -4.464068
 C    -5.890785     3.397976     2.052592
 H    -5.366911     3.501683     3.015850
 H    -6.075555     2.326140     1.878168
 H    -6.870429     3.890747     2.156696
 C    -1.407624     5.070568    -2.443259
 H    -1.594300     5.903650    -1.746967
 H    -2.362477     4.799411    -2.920891
 H    -0.743222     5.447764    -3.236392
 H     1.621594    -4.385288    -1.993329
 H     2.420697    -3.087001    -1.053617
 H     1.112979    -2.684528    -2.187801
 O    -2.735524    -5.018328    -0.319254
 H    -2.379070    -3.608833     3.345165
 H    -3.160080    -4.876304     2.352457
 H    -3.384363    -3.154948     1.927680
 O    -0.372815    -1.065791    -0.424743
 C    -1.377359    -0.786290    -1.383511
 H    -1.363198     0.304726    -1.526577
 C    -2.780650    -1.127739    -0.902400
 C    -1.150345    -1.432126    -2.758474
 O    -3.068724    -1.872932     0.001831
 O    -3.710594    -0.529368    -1.673545
 H    -1.197609    -2.527148    -2.699349
 H    -0.172421    -1.123647    -3.151041
 H    -1.930585    -1.097003    -3.455055
 C    -5.053483    -1.003916    -1.514158
 H    -5.347887    -0.935064    -0.457167
 C    -5.096850    -2.479441    -1.931627
 C    -5.949434    -0.146736    -2.395858
 O    -4.398011    -2.955381    -2.789173
 O    -6.028570    -3.148725    -1.247228
 H    -5.649592    -0.239320    -3.450279
 H    -5.870654     0.908823    -2.097338
 H    -6.996514    -0.468130    -2.292590
 C    -6.101561    -4.558435    -1.506602
 H    -6.909515    -4.940654    -0.870836
 H    -5.143513    -5.032849    -1.248578
 H    -6.325737    -4.747759    -2.566942
134
Fej-Al-FM1-SS-SSre-TS2 E=-3090.754897
Al    -0.888757     0.521847     0.518248
 O    -2.216198     0.752267    -0.764037
 O     0.468407     1.082398    -0.596297
 N    -2.408449     0.441485     1.888944
 N    -0.644758     2.298066     1.573650
 O     0.498537    -0.163068     2.071885
 C     0.508941    -1.410018     1.996758
 O    -0.633172    -1.299796     0.283328
 C    -1.250548    -2.411365    -0.280757
 C    -1.333268    -3.600514     0.696462
 O    -0.811804    -3.499269     1.950801
 C    -0.552475    -2.287731     2.654456
 H    -2.305105    -2.195499    -0.543192
 C    -0.529032    -2.891743    -1.548544
 H    -1.467013    -1.682973     2.703308
 C    -0.117477    -2.699215     4.059025
 C    -3.625186     0.081120     1.611150
 C     0.359552     3.102331     1.414729
 C     1.379083     3.035327     0.406955
 C     2.385950     4.032663     0.445215
 C     1.366911     2.028550    -0.607744
 H     2.337468     4.764087     1.254111
 C     3.392193     4.085637    -0.500709
 C     2.372879     2.108459    -1.638215
 C     3.334569     3.109579    -1.528492
 H     4.101324     3.156525    -2.300063
 C    -4.147517    -0.166058     0.298471
 C    -5.461643    -0.691335     0.199670
 C    -3.440057     0.304240    -0.858568
 C    -6.120796    -0.768610    -1.011427
 H    -5.938133    -1.028810     1.121980
 C    -4.150256     0.303911    -2.113576
 C    -5.430195    -0.242114    -2.134730
 H    -5.949938    -0.266843    -3.091076
 C    -2.080268     1.123054     3.139308
 C    -1.594726     2.522177     2.677777
 C    -3.166989     1.231741     4.209869
 H    -1.204951     0.613847     3.574538
 C    -2.655219     2.042983     5.407500
 H    -4.061790     1.728575     3.794394
 H    -3.482259     0.225929     4.534320
 C    -2.175585     3.430539     4.969553
 H    -3.449126     2.133997     6.166383
 H    -1.822651     1.500977     5.891096
 C    -1.105519     3.353166     3.870738
 H    -3.038587     4.010411     4.595000
 H    -1.778709     3.990243     5.832014
 H    -0.844829     4.375309     3.553750
 H    -0.182928     2.898305     4.273633
 C    -7.532715    -1.357735    -1.183853
 C    -8.487454    -0.272406    -1.733322
 H    -8.154371     0.113013    -2.709101
 H    -9.502557    -0.681609    -1.867849
 H    -8.553446     0.582414    -1.041251
 C    -7.479632    -2.543375    -2.175272
 H    -8.483972    -2.977115    -2.314092
 H    -7.112591    -2.234850    -3.166227
 H    -6.812756    -3.337812    -1.804668
 C     4.519513     5.135141    -0.496593
 C     5.889432     4.423751    -0.405197
 H     6.054635     3.739748    -1.251836
 H     6.710268     5.160292    -0.408580
 H     5.965413     3.832978     0.521661
 C     4.401314     6.100824     0.695833
 H     3.456987     6.667318     0.672793
 H     4.460177     5.571052     1.659769
 H     5.224831     6.831789     0.669602
 C    -3.499790     0.848964    -3.402977
 C    -2.309225    -0.058171    -3.786078
 H    -2.655258    -1.083773    -3.992483
 H    -1.812482     0.321332    -4.693847
 H    -1.567088    -0.098325    -2.980228
 C    -3.023149     2.305667    -3.191537
 H    -3.875210     2.960397    -2.944146
 H    -2.285829     2.374345    -2.383353
 H    -2.562931     2.689346    -4.117064
 C     2.350484     1.162669    -2.858058
 C     1.045430     1.416068    -3.645221
 H     1.016089     2.450075    -4.025647
 H     0.977596     0.734468    -4.509462
 H     0.164766     1.256357    -3.013108
 C     3.530454     1.412906    -3.818039
 H     3.461318     0.711950    -4.664638
 H     3.523333     2.431173    -4.237506
 H     4.505998     1.247570    -3.332324
 H    -2.481583     3.025646     2.243867
 H    -4.364098     0.028733     2.424349
 H     0.471282     3.949661     2.105304
 C     4.461723     5.968410    -1.798055
 H     3.497674     6.494127    -1.886680
 H     4.583185     5.340760    -2.694180
 H     5.265345     6.723453    -1.811072
 C     2.425838    -0.314825    -2.414321
 H     1.591879    -0.583106    -1.755818
 H     3.371979    -0.505315    -1.883560
 H     2.395139    -0.977948    -3.294724
 C    -8.106144    -1.872577     0.148504
 H    -8.203532    -1.066179     0.892687
 H    -7.480445    -2.667729     0.583420
 H    -9.110718    -2.294153    -0.013721
 C    -4.479417     0.858374    -4.593636
 H    -5.368302     1.478936    -4.396430
 H    -4.817935    -0.152868    -4.868894
 H    -3.971506     1.280224    -5.475087
 H    -0.916285    -3.287956     4.532820
 H     0.090194    -1.813412     4.678834
 H     0.788954    -3.318751     4.002589
 O    -1.806907    -4.653769     0.363860
 H    -0.533812    -2.086618    -2.296025
 H    -1.033480    -3.775163    -1.964377
 H     0.513547    -3.152504    -1.312419
 O     1.601266    -2.103950     1.715830
 C     2.764664    -1.425676     1.222250
 H     2.444242    -0.541154     0.650577
 C     3.429909    -2.395828     0.248641
 C     3.670268    -1.010916     2.377619
 O     2.932655    -3.388955    -0.207105
 O     4.668892    -1.959719    -0.069606
 H     4.013740    -1.893037     2.938150
 H     3.120769    -0.336620     3.049062
 H     4.551361    -0.483280     1.989032
 C     5.451309    -2.811493    -0.905348
 H     4.825074    -3.202857    -1.721839
 C     5.928418    -4.010180    -0.079313
 C     6.613193    -1.993143    -1.455040
 O     5.827139    -4.115711     1.114830
 O     6.498636    -4.922820    -0.878543
 H     7.228705    -1.594259    -0.634610
 H     6.230872    -1.150201    -2.048787
 H     7.241911    -2.624328    -2.098311
 C     6.995365    -6.104107    -0.242643
 H     7.418920    -6.725373    -1.040920
 H     6.180643    -6.639230     0.267354
 H     7.768632    -5.852160     0.498541
  134
Fej-Al-SS_SSre-FM2-TS1 E= -3090.7596
Al    -0.378070    -0.184302     0.141949
 N    -0.354043    -1.785794     1.391469
 N    -0.048490     0.681679     1.957189
 C     0.668565    -1.600165     2.413624
 C    -1.273385    -2.693025     1.465254
 O    -0.424417     1.504674    -0.612403
 O    -2.240333    -0.343068     0.197914
 C     0.309381    -0.236188     3.054691
 C    -0.435599     1.889358     2.230038
 C     0.855023    -2.667120     3.490273
 H     1.627697    -1.479411     1.885108
 C    -2.519871    -2.652962     0.748518
 H    -1.149521    -3.529031     2.171766
 C    -0.716523     2.680486    -0.133945
 C    -2.997460    -1.406466     0.218215
 C     1.438423     0.221411     3.987823
 H    -0.599560    -0.398124     3.668093
 C    -0.809156     2.901504     1.281431
 H    -0.473957     2.204707     3.286289
 C     1.977754    -2.229507     4.446169
 H     1.107791    -3.635340     3.026908
 H    -0.080893    -2.814911     4.059620
 C    -3.337417    -3.809784     0.766241
 C    -0.912357     3.814842    -1.002142
 C    -4.367048    -1.362021    -0.231811
 C     1.702326    -0.848391     5.059652
 H     1.184246     1.181269     4.466488
 H     2.352861     0.389673     3.395344
 C    -1.206067     4.160886     1.800026
 H     2.106166    -2.978633     5.244715
 H     2.927941    -2.197628     3.885540
 C    -4.626153    -3.795524     0.266058
 H    -2.911896    -4.717978     1.198010
 C    -0.641966     3.717487    -2.520902
 C    -1.307195     5.014957    -0.418302
 C    -4.991949    -0.046287    -0.742086
 C    -5.100148    -2.544721    -0.209259
 H     2.549985    -0.539153     5.692904
 H     0.824148    -0.914911     5.728054
 C    -1.490407     5.230682     0.973144
 H    -1.273818     4.257177     2.885304
 C    -5.545574    -5.030417     0.229292
 C     0.840272     3.332259    -2.743511
 C    -1.553582     2.662478    -3.185118
 C    -0.885013     5.059206    -3.239394
 H    -1.482560     5.863865    -1.077523
 C    -4.235813     0.427230    -2.002787
 C    -4.915460     1.037373     0.360347
 C    -6.476721    -0.211932    -1.120737
 H    -6.124098    -2.511101    -0.578869
 C    -1.958003     6.606748     1.482559
 C    -4.851157    -6.281703     0.796382
 C    -6.815695    -4.763258     1.069670
 C    -5.952582    -5.327468    -1.232774
 H     1.513148     4.076461    -2.286753
 H     1.058670     2.346117    -2.315519
 H     1.063449     3.295772    -3.823120
 H    -1.359162     2.629321    -4.270763
 H    -2.615446     2.916355    -3.042564
 H    -1.376748     1.663233    -2.771767
 H    -1.931527     5.392853    -3.155296
 H    -0.234846     5.863033    -2.859008
 H    -0.665583     4.940775    -4.312107
 H    -4.323590    -0.316798    -2.811531
 H    -3.172478     0.583022    -1.790617
 H    -4.661003     1.376397    -2.370049
 H    -5.377734     1.972975     0.003567
 H    -5.462437     0.714840     1.261890
 H    -3.876665     1.250426     0.640221
 H    -7.092543    -0.534567    -0.265829
 H    -6.622407    -0.931951    -1.941724
 H    -6.872642     0.756772    -1.464157
 C    -0.945771     7.696081     1.058046
 C    -2.081308     6.639922     3.016623
 C    -3.344392     6.933981     0.880853
 H    -3.944195    -6.540887     0.227477
 H    -4.566381    -6.150206     1.852296
 H    -5.532442    -7.145864     0.744144
 H    -7.384459    -3.899842     0.691893
 H    -6.555824    -4.557838     2.120425
 H    -7.487318    -5.637909     1.048661
 H    -5.066341    -5.534854    -1.853615
 H    -6.487740    -4.480583    -1.688933
 H    -6.617218    -6.206305    -1.281445
 H    -0.844165     7.760030    -0.036219
 H     0.053007     7.490100     1.474945
 H    -1.268309     8.687151     1.418623
 H    -2.809495     5.900260     3.385059
 H    -1.116009     6.445952     3.510655
 H    -2.425306     7.633853     3.343961
 H    -3.695913     7.920730     1.226240
 H    -3.318298     6.957784    -0.219492
 H    -4.091001     6.181372     1.180314
 O    -0.470940    -1.254254    -1.546073
 C     0.661759    -1.362219    -2.054977
 C     1.387937    -2.703122    -2.141115
 O     1.039098    -0.482440    -2.995427
 O     2.787276    -2.515713    -2.431440
 H     0.922061    -3.205373    -3.014184
 C     1.280777    -3.608551    -0.936235
 C     1.981763    -0.875764    -4.016018
 C     3.138395    -1.685421    -3.428398
 H     1.779601    -4.562594    -1.159234
 H     0.224021    -3.799651    -0.711563
 H     1.763853    -3.136703    -0.072169
 H     1.447794    -1.546812    -4.717677
 C     2.442428     0.364229    -4.753046
 O     4.272098    -1.615416    -3.817730
 H     1.577576     0.887984    -5.182288
 H     3.132043     0.074182    -5.556916
 H     2.971051     1.046139    -4.072363
 O     1.461243    -0.508878    -0.364840
 C     2.676851     0.159129    -0.435260
 H     2.889348     0.438625    -1.486549
 C     3.810552    -0.777319    -0.001439
 C     2.789515     1.455163     0.382995
 O     3.740278    -1.623544     0.859648
 O     4.929106    -0.527079    -0.706099
 H     2.629643     1.262912     1.451462
 H     2.045510     2.185129     0.041418
 H     3.796533     1.880916     0.258634
 C     6.095799    -1.283107    -0.391781
 H     5.806596    -2.324199    -0.178526
 C     6.728135    -0.719517     0.881465
 C     7.027787    -1.219130    -1.596597
 O     6.373403     0.274765     1.459646
 O     7.757655    -1.490945     1.267457
 H     7.335199    -0.180510    -1.792860
 H     6.496663    -1.599932    -2.480369
 H     7.924075    -1.827373    -1.411650
 C     8.456708    -1.076420     2.442673
 H     9.251843    -1.814834     2.602616
 H     7.779154    -1.050660     3.309400
 H     8.888484    -0.073208     2.307471
  134
Fej-Al-SS_SSre-FM2-TS2 E=-3090.7601
Al     0.490922    -0.299162     0.057139
 N    -1.115070     0.084758     1.247599
 N     1.167773    -0.880411     1.893860
 C    -1.236977    -0.936886     2.280329
 C    -1.745750     1.215497     1.288979
 O     2.159048    -0.744359    -0.644896
 O     0.856723     1.527073     0.186163
 C     0.154685    -0.934506     2.964077
 C     2.426198    -0.860449     2.206855
 C    -2.344220    -0.808472     3.325283
 H    -1.355717    -1.898964     1.757174
 C    -1.330717     2.405727     0.596996
 H    -2.621560     1.322869     1.947772
 C     3.358220    -0.772382    -0.123141
 C     0.034462     2.541215     0.167267
 C     0.275309    -2.091458     3.964338
 H     0.219267     0.015164     3.531938
 C     3.537143    -0.771343     1.300562
 H     2.705082    -0.919542     3.271919
 C    -2.243858    -1.963409     4.334696
 H    -3.331241    -0.814718     2.834930
 H    -2.256816     0.154556     3.859979
 C    -2.229876     3.500827     0.554160
 C     4.544051    -0.840846    -0.941504
 C     0.476774     3.857827    -0.220727
 C    -0.860277    -2.024139     4.997434
 H     1.249668    -2.060070     4.478085
 H     0.234488    -3.048955     3.419923
 C     4.831231    -0.739224     1.880146
 H    -3.027086    -1.859737     5.103435
 H    -2.442821    -2.916741     3.813943
 C    -1.837407     4.743620     0.094407
 H    -3.249482     3.326533     0.903538
 C     4.467227    -1.029576    -2.474249
 C     5.778268    -0.794280    -0.297667
 C     1.953825     4.124807    -0.581968
 C    -0.470085     4.876346    -0.264804
 H    -0.800907    -2.891994     5.674252
 H    -0.721967    -1.128109     5.629782
 C     5.974648    -0.725179     1.105133
 H     4.892249    -0.728022     2.969972
 C    -2.780459     5.956163    -0.013600
 C     3.842529    -2.414534    -2.766297
 C     3.637373     0.089603    -3.141445
 C     5.859047    -1.011774    -3.138405
 H     6.671403    -0.822409    -0.919613
 C     2.347431     3.291577    -1.821380
 C     2.860205     3.750939     0.615797
 C     2.215251     5.607046    -0.912531
 H    -0.137608     5.860313    -0.592445
 C     7.401466    -0.664438     1.680764
 C    -4.211311     5.614291     0.439039
 C    -2.257520     7.108572     0.875310
 C    -2.841246     6.432026    -1.483699
 H     4.481785    -3.220867    -2.372911
 H     2.853406    -2.517805    -2.303881
 H     3.731826    -2.569876    -3.852370
 H     3.575404    -0.085072    -4.228679
 H     4.115018     1.069299    -2.986931
 H     2.621593     0.144467    -2.735289
 H     6.384110    -0.057046    -2.976323
 H     6.507286    -1.827785    -2.782832
 H     5.741889    -1.141265    -4.225729
 H     1.733801     3.573952    -2.692506
 H     2.212983     2.220548    -1.636478
 H     3.404286     3.471126    -2.080812
 H     3.916554     3.945102     0.365747
 H     2.607059     4.358180     1.500696
 H     2.757758     2.691021     0.878819
 H     1.974661     6.272391    -0.067920
 H     1.645735     5.946522    -1.792276
 H     3.283207     5.743954    -1.144379
 C     8.193176    -1.921406     1.250836
 C     7.397681    -0.603693     3.218919
 C     8.119121     0.598549     1.150617
 H    -4.651963     4.809267    -0.170013
 H    -4.244471     5.302252     1.495012
 H    -4.859412     6.499105     0.336299
 H    -1.249674     7.434662     0.576201
 H    -2.208995     6.800236     1.931935
 H    -2.923066     7.985144     0.805580
 H    -3.229671     5.636595    -2.139529
 H    -1.848820     6.720976    -1.862287
 H    -3.502881     7.308991    -1.581266
 H     8.269628    -2.005671     0.155920
 H     7.710276    -2.838779     1.623649
 H     9.219691    -1.888778     1.652335
 H     6.865921     0.285587     3.592590
 H     6.929305    -1.495862     3.663986
 H     8.431853    -0.552505     3.594526
 H     9.146351     0.656227     1.547608
 H     8.187861     0.601200     0.051902
 H     7.584115     1.512579     1.453705
 O    -0.491067     0.102421    -1.610523
 C    -0.877482    -1.001534    -2.087757
 C     0.003157    -1.800144    -3.037229
 O    -0.289766    -1.980048    -0.477202
 O    -0.345032    -3.183169    -3.030142
 H     1.035116    -1.657237    -2.693549
 C    -0.141879    -1.309212    -4.471735
 C     0.249289    -3.270196    -0.617652
 C    -0.236212    -3.946957    -1.916931
 H     0.536155    -1.880042    -5.122684
 H     0.117070    -0.242298    -4.538179
 H    -1.173698    -1.457812    -4.821205
 H     1.353609    -3.207658    -0.720879
 C    -0.074624    -4.173534     0.568878
 O    -0.480730    -5.120958    -1.994664
 H     0.387086    -3.770651     1.479675
 H     0.308905    -5.187684     0.394472
 H    -1.164729    -4.235554     0.706149
 O    -2.165707    -1.277194    -2.272940
 C    -3.180768    -0.461252    -1.685190
 H    -2.719058     0.427830    -1.232559
 C    -3.875770    -1.262141    -0.587812
 C    -4.156912    -0.047532    -2.785380
 O    -3.661613    -2.402345    -0.281566
 O    -4.812308    -0.484226     0.012402
 H    -4.612124    -0.933415    -3.250958
 H    -3.621958     0.530392    -3.552879
 H    -4.958257     0.572451    -2.362556
 C    -5.727211    -1.144531     0.883856
 H    -5.177591    -1.821535     1.556302
 C    -6.674830    -2.011155     0.046551
 C    -6.477413    -0.080979     1.676127
 O    -6.762965    -1.980260    -1.152874
 O    -7.408404    -2.797644     0.844932
 H    -7.018322     0.596309     0.998239
 H    -5.771452     0.514781     2.273261
 H    -7.198825    -0.559345     2.352977
 C    -8.344185    -3.666691     0.197396
 H    -8.843468    -4.226950     0.996897
 H    -7.822497    -4.354051    -0.484689
 H    -9.078294    -3.086131    -0.380923
  134
Fej-Al-SS_SSre-INT1 E=-3090.7694
Al     0.967727    -0.302585     0.491699
 N     1.218679     1.608080     1.137157
 N    -0.535254    -0.161776     1.831111
 C    -0.041511     2.198146     1.590488
 C     2.330044     2.269715     1.110912
 O     0.731438    -2.121327     0.485204
 O     2.773677    -0.491882     0.563606
 C    -0.664266     1.137488     2.523140
 C    -1.401182    -1.109031     2.049397
 C     0.012616     3.570807     2.261481
 H    -0.695354     2.268088     0.703910
 C     3.616414     1.732318     0.755587
 H     2.326561     3.332492     1.393343
 C    -0.266572    -2.913921     0.757722
 C     3.794274     0.333287     0.529571
 C    -2.067397     1.556983     2.974517
 H    -0.013704     1.081430     3.419596
 C    -1.378062    -2.440023     1.523127
 H    -2.248694    -0.895871     2.714792
 C    -1.394746     3.996682     2.702740
 H     0.421062     4.319941     1.563751
 H     0.691084     3.538376     3.134455
 C     4.711521     2.629188     0.706906
 C    -0.280650    -4.288157     0.327642
 C     5.127442    -0.145118     0.288045
 C    -2.039667     2.950943     3.618792
 H    -2.476912     0.837798     3.701791
 H    -2.748443     1.565369     2.107448
 C    -2.472243    -3.288691     1.835082
 H    -1.346159     4.972829     3.213241
 H    -2.019724     4.130844     1.804867
 C     5.995305     2.190978     0.435370
 H     4.504798     3.685215     0.890636
 C     0.901146    -4.886684    -0.462474
 C    -1.392511    -5.055214     0.660121
 C     5.411499    -1.649663     0.096030
 C     6.154136     0.795678     0.240926
 H    -3.070070     3.248973     3.871167
 H    -1.482887     2.902657     4.572965
 C    -2.512833    -4.601113     1.406875
 H    -3.285417    -2.864726     2.427151
 C     7.217955     3.123379     0.347574
 C     1.090382    -4.120747    -1.793089
 C     2.184169    -4.797334     0.395423
 C     0.679042    -6.371123    -0.811979
 H    -1.407522    -6.091277     0.324870
 C     4.629878    -2.182950    -1.127463
 C     5.000493    -2.412064     1.378377
 C     6.905508    -1.934823    -0.152168
 H     7.161552     0.433169     0.042312
 C    -3.678965    -5.562500     1.703207
 C     6.837646     4.595127     0.589817
 C     8.262453     2.714565     1.411992
 C     7.851282     3.014806    -1.058947
 H     0.215158    -4.268068    -2.446159
 H     1.219455    -3.044286    -1.627610
 H     1.975857    -4.502205    -2.327978
 H     3.040031    -5.223225    -0.154025
 H     2.066417    -5.368818     1.330819
 H     2.421912    -3.758677     0.650223
 H     0.573631    -7.001495     0.085361
 H    -0.208692    -6.523509    -1.446466
 H     1.549773    -6.744811    -1.373310
 H     4.933913    -1.648673    -2.042623
 H     3.548308    -2.063081    -0.998300
 H     4.843944    -3.254145    -1.277071
 H     5.172914    -3.493508     1.252131
 H     5.600654    -2.072608     2.238566
 H     3.940182    -2.257692     1.612779
 H     7.539789    -1.611201     0.688388
 H     7.275681    -1.451211    -1.070212
 H     7.051069    -3.019752    -0.272524
 C    -4.292916    -6.058153     0.373218
 C    -4.790672    -4.881330     2.520947
 C    -3.161070    -6.775073     2.511064
 H     6.111446     4.959055    -0.154124
 H     6.407705     4.748624     1.592314
 H     7.733712     5.231376     0.514812
 H     8.607287     1.678435     1.273141
 H     7.842255     2.793286     2.427388
 H     9.148477     3.368802     1.357152
 H     7.132076     3.311208    -1.839037
 H     8.182012     1.988906    -1.282534
 H     8.732831     3.672528    -1.139158
 H    -3.556297    -6.594101    -0.244900
 H    -4.677951    -5.214909    -0.222049
 H    -5.129751    -6.749986     0.566121
 H    -4.423812    -4.530778     3.498595
 H    -5.222636    -4.019647     1.987929
 H    -5.607104    -5.595630     2.711592
 H    -3.983485    -7.476998     2.728236
 H    -2.385919    -7.333290     1.963915
 H    -2.725888    -6.452613     3.470447
 O     0.519103     0.127813    -1.178275
 C    -0.531869     0.441518    -1.936801
 C    -0.047356     1.420499    -3.047549
 O    -1.144016    -0.692438    -2.553762
 O    -0.963035     1.453070    -4.164576
 H     0.908113     1.000623    -3.402034
 C     0.180099     2.842539    -2.580086
 C    -0.837643    -0.948817    -3.921034
 C    -1.247402     0.270503    -4.755400
 H     0.564761     3.450074    -3.412496
 H     0.924278     2.839824    -1.771617
 H    -0.743741     3.295136    -2.197038
 H     0.254073    -1.101765    -4.044223
 C    -1.571252    -2.203877    -4.355361
 O    -1.813658     0.227474    -5.814163
 H    -1.252362    -3.052963    -3.736008
 H    -1.356337    -2.419026    -5.410999
 H    -2.657535    -2.069614    -4.247708
 O    -1.531796     1.006047    -1.087265
 C    -2.864305     1.156805    -1.532920
 H    -2.918573     1.168264    -2.633878
 C    -3.351929     2.534003    -1.079087
 C    -3.764655     0.037979    -0.997363
 O    -2.684066     3.391801    -0.555761
 O    -4.662389     2.690133    -1.360243
 H    -3.790157     0.058796     0.102349
 H    -3.359198    -0.927038    -1.325603
 H    -4.791814     0.153213    -1.369723
 C    -5.290250     3.889593    -0.916178
 H    -4.635818     4.749753    -1.131478
 C    -5.463649     3.836328     0.605667
 C    -6.616673     4.022907    -1.654706
 O    -5.163705     2.908927     1.313487
 O    -6.005166     4.980243     1.046594
 H    -7.270507     3.165038    -1.436681
 H    -6.435783     4.056287    -2.738702
 H    -7.125692     4.946820    -1.348464
 C    -6.226149     5.087008     2.455654
 H    -6.726638     6.049805     2.613903
 H    -5.269479     5.063013     2.999053
 H    -6.857658     4.261519     2.815648
134
Fej-Al-FM1-SS-SSsi-TS1 E=-3090.751874
Al     0.745790    -0.185638     0.789777
 O     0.195409     1.384648    -0.057962
 O     2.122018    -0.460046    -0.416696
 N    -0.430142     0.428777     2.351084
 N     2.125717     0.415371     2.164734
 O     0.757892    -1.972930     1.523405
 C    -0.028800    -2.678758     0.791849
 O     0.604238    -3.538411    -0.041285
 C    -0.003930    -4.714597    -0.587051
 C    -1.479658    -4.928508    -0.251155
 O    -2.073485    -4.049146     0.568952
 C    -1.289935    -3.230585     1.458458
 H     0.013756    -4.595822    -1.682582
 C     0.842919    -5.930764    -0.220630
 H    -1.939623    -2.379465     1.686029
 C    -0.960759    -4.017366     2.725395
 C    -1.417253     1.260883     2.289629
 C     3.341160     0.761142     1.868618
 C     4.006911     0.571298     0.612292
 C     5.347924     1.024567     0.514083
 C     3.373980    -0.116161    -0.476854
 H     5.762395     1.554171     1.374089
 C     6.109061     0.801879    -0.616724
 C     4.185169    -0.429445    -1.628942
 C     5.489310     0.053661    -1.652958
 H     6.092506    -0.163886    -2.533331
 C    -1.778761     2.029840     1.126852
 C    -2.947986     2.824858     1.199202
 C    -0.862992     2.148702     0.030341
 C    -3.253456     3.759357     0.225664
 H    -3.595991     2.683780     2.066174
 C    -1.127890     3.174564    -0.947657
 C    -2.305409     3.907817    -0.818994
 H    -2.511963     4.666961    -1.571912
 C     0.192727     0.036008     3.608412
 C     1.622007     0.633997     3.531111
 C    -0.473868     0.410047     4.931322
 H     0.306398    -1.058265     3.572774
 C     0.371135    -0.130871     6.096793
 H    -0.568487     1.507318     5.020148
 H    -1.494918    -0.004274     4.977310
 C     1.826740     0.353463     6.027940
 H    -0.080515     0.162817     7.058341
 H     0.353283    -1.235089     6.069937
 C     2.480879     0.063140     4.667577
 H     1.853697     1.442861     6.213214
 H     2.418494    -0.110523     6.833919
 H     3.495257     0.492500     4.646460
 H     2.592949    -1.024342     4.513877
 C    -4.512165     4.646971     0.257591
 C    -4.098078     6.135360     0.332732
 H    -3.489618     6.437203    -0.533560
 H    -4.988344     6.785875     0.355609
 H    -3.507259     6.333995     1.241084
 C    -5.346778     4.415133    -1.022790
 H    -6.242577     5.058388    -1.026452
 H    -4.772675     4.641165    -1.934544
 H    -5.682098     3.367876    -1.088793
 C     7.559142     1.292410    -0.784685
 C     8.501319     0.082309    -0.984383
 H     8.234096    -0.505029    -1.876421
 H     9.544314     0.418232    -1.109929
 H     8.463424    -0.594720    -0.116025
 C     8.045071     2.079594     0.445473
 H     7.426270     2.971795     0.630822
 H     8.037359     1.461938     1.357528
 H     9.080281     2.421463     0.287851
 C    -0.135594     3.459749    -2.097125
 C    -0.008604     2.218763    -3.007613
 H    -0.987437     1.944721    -3.434567
 H     0.677408     2.426486    -3.845456
 H     0.388458     1.362084    -2.452261
 C     1.249691     3.828124    -1.513222
 H     1.180170     4.733449    -0.887906
 H     1.657080     3.012778    -0.902872
 H     1.961180     4.037296    -2.329343
 C     3.636944    -1.304644    -2.777884
 C     2.404142    -0.640304    -3.429011
 H     2.662945     0.345623    -3.847302
 H     2.026518    -1.267614    -4.254112
 H     1.600120    -0.501771    -2.698080
 C     4.681499    -1.527945    -3.888688
 H     4.245991    -2.166301    -4.673499
 H     4.990119    -0.585092    -4.367894
 H     5.584375    -2.037434    -3.516648
 H     1.518240     1.727017     3.686325
 H    -1.987498     1.488550     3.203723
 H     3.959019     1.231107     2.651501
 C     7.651885     2.221024    -2.017666
 H     7.002374     3.102442    -1.895926
 H     7.346923     1.707426    -2.942418
 H     8.686485     2.575506    -2.160171
 C     3.248130    -2.692958    -2.215801
 H     2.486253    -2.615417    -1.430250
 H     4.130602    -3.201838    -1.794099
 H     2.850887    -3.329105    -3.025796
 C    -5.404046     4.335664     1.472915
 H    -4.880636     4.520213     2.424281
 H    -5.749617     3.289754     1.470984
 H    -6.297655     4.979684     1.458820
 C    -0.591262     4.637302    -2.981195
 H    -0.691709     5.573904    -2.410062
 H    -1.549920     4.436160    -3.485410
 H     0.159908     4.811077    -3.767452
 H    -1.891997    -4.414954     3.154765
 H    -0.475377    -3.363835     3.462311
 H    -0.283195    -4.860954     2.521909
 O    -2.098077    -5.825354    -0.758544
 H     1.877154    -5.774078    -0.558406
 H     0.430758    -6.822888    -0.712327
 H     0.854494    -6.097951     0.867013
 O    -0.560030    -1.296073    -0.154034
 C    -1.435456    -1.069216    -1.230613
 H    -1.134177    -0.109105    -1.680963
 C    -2.870862    -0.864449    -0.742279
 C    -1.381618    -2.128694    -2.338005
 O    -3.280072    -1.036982     0.378886
 O    -3.650246    -0.436850    -1.757781
 H    -1.858734    -3.069092    -2.031661
 H    -0.334837    -2.310124    -2.618274
 H    -1.927345    -1.765009    -3.219079
 C    -5.048352    -0.327768    -1.500191
 H    -5.208684     0.174531    -0.534068
 C    -5.646327    -1.733832    -1.401720
 C    -5.669192     0.471846    -2.639357
 O    -5.102238    -2.744574    -1.759481
 O    -6.884644    -1.676884    -0.887737
 H    -5.508477    -0.038308    -3.601110
 H    -5.207144     1.468225    -2.688988
 H    -6.749455     0.586610    -2.472010
 C    -7.572665    -2.924547    -0.758929
 H    -8.546154    -2.691814    -0.310472
 H    -7.006588    -3.613015    -0.114182
 H    -7.707928    -3.399148    -1.742547
134
Fej-Al-FM1-SS-SSsi-TS2 E=-3090.745538
Al    -0.335041    -0.015920     0.057049
 O    -1.612065     1.293747    -0.313793
 C     0.867185     2.402406    -1.158379
 N     0.931979     1.108339    -1.091416
 N    -0.331562    -1.016293    -1.731702
 C    -1.270871    -1.834503    -2.093288
 C    -2.312932    -2.374467    -1.277837
 C    -3.231144    -3.236772    -1.932462
 C    -2.410873    -2.079964     0.122470
 H    -3.086348    -3.403046    -3.001608
 C    -4.266016    -3.842714    -1.252185
 O    -1.561593    -1.257885     0.690456
 C    -3.471720    -2.740789     0.851527
 C    -4.336227    -3.565919     0.136481
 H    -5.137668    -4.046822     0.693948
 C    -0.210971     3.201585    -0.644323
 C    -0.061759     4.611549    -0.641387
 C    -1.490290     2.588647    -0.414375
 C    -1.139592     5.452886    -0.439583
 H     0.938790     5.011511    -0.817068
 C    -2.641324     3.457314    -0.371565
 C    -2.412825     4.829388    -0.344130
 H    -3.279276     5.483804    -0.259848
 C     1.680858     0.306828    -2.051847
 C     0.604641    -0.540825    -2.763294
 C     2.583061     1.005966    -3.068769
 H     2.289327    -0.409366    -1.479198
 C     3.256292    -0.044513    -3.966146
 H     1.991637     1.703990    -3.687852
 H     3.351494     1.608242    -2.555509
 C     2.234632    -0.973182    -4.635838
 H     3.875072     0.454440    -4.729827
 H     3.946445    -0.642994    -3.346803
 C     1.279116    -1.619694    -3.621585
 H     1.643106    -0.393690    -5.367864
 H     2.754422    -1.756113    -5.212216
 H     0.530397    -2.224241    -4.157108
 H     1.827750    -2.310418    -2.957171
 C    -1.028009     6.987251    -0.371386
 C    -1.841910     7.626126    -1.520703
 H    -2.908919     7.361315    -1.466214
 H    -1.771485     8.726024    -1.480845
 H    -1.465056     7.295676    -2.501894
 C    -1.582616     7.484083     0.984043
 H    -1.518730     8.583112     1.049616
 H    -2.638060     7.204031     1.122883
 H    -1.011315     7.058390     1.824322
 C    -5.298163    -4.777339    -1.908365
 C    -5.222103    -6.176905    -1.254880
 H    -5.426492    -6.136456    -0.174083
 H    -5.962335    -6.857425    -1.707957
 H    -4.222831    -6.621123    -1.388970
 C    -5.048015    -4.937982    -3.418555
 H    -5.112342    -3.974691    -3.949068
 H    -4.059710    -5.377874    -3.626544
 H    -5.805427    -5.607561    -3.856151
 C    -4.076753     2.885266    -0.392560
 C    -4.351443     2.032099     0.863591
 H    -4.265374     2.639452     1.778911
 H    -5.375653     1.624830     0.828271
 H    -3.653744     1.191544     0.936107
 C    -4.256976     2.015113    -1.660591
 H    -4.094333     2.613135    -2.572516
 H    -3.558567     1.168701    -1.667550
 H    -5.282981     1.613050    -1.699794
 C    -3.646979    -2.589325     2.376909
 C    -3.838962    -1.103486     2.745433
 H    -4.780968    -0.723672     2.318126
 H    -3.876183    -0.978205     3.837987
 H    -3.017795    -0.487754     2.368059
 C    -4.878911    -3.344780     2.916170
 H    -4.945219    -3.181329     4.003125
 H    -5.821358    -2.984813     2.472771
 H    -4.813172    -4.432643     2.755096
 H     0.048107     0.143432    -3.434678
 H     1.624658     2.949258    -1.742130
 H    -1.299977    -2.162173    -3.144311
 C    -6.719097    -4.199279    -1.713736
 H    -6.808084    -3.205786    -2.181391
 H    -6.975384    -4.090852    -0.648777
 H    -7.473309    -4.861240    -2.171135
 C    -2.404325    -3.188418     3.071770
 H    -1.479836    -2.723065     2.717785
 H    -2.349005    -4.273295     2.880739
 H    -2.456341    -3.031019     4.160888
 C     0.430739     7.462286    -0.495211
 H     0.874095     7.178432    -1.462771
 H     1.064085     7.050049     0.306080
 H     0.476202     8.560517    -0.422337
 C    -5.143493     3.996646    -0.441706
 H    -5.035950     4.641502    -1.328511
 H    -5.123243     4.636363     0.454970
 H    -6.142826     3.536285    -0.488564
 O    -1.391882    -0.091616     4.561123
 C    -0.507124    -0.105377     3.749078
 C    -0.042440     1.107426     2.932018
 O     0.132928    -1.276571     3.477643
 O     0.337576     0.702670     1.652513
 C     1.494513    -1.306429     3.079794
 C     1.829702    -0.718196     1.695204
 O     1.461553    -1.160431     0.591396
 O     2.968938    -0.020767     1.866786
 C     3.837938     0.292050     0.788305
 C     4.706904    -0.929223     0.486589
 O     4.779253    -1.922335     1.159438
 O     5.423786    -0.729505    -0.641963
 C     6.465847    -1.672139    -0.907656
 C     7.594489    -1.456099     0.106838
 O     7.664354    -0.535570     0.879154
 O     8.505120    -2.431006    -0.000742
 C     9.627176    -2.357986     0.885889
 H    10.255840    -3.225757     0.653662
 H    10.187195    -1.424343     0.727763
 H     9.293318    -2.395681     1.933309
 C     1.944961    -2.763204     3.108701
 H     1.351522    -3.349818     2.392439
 H     3.007115    -2.836245     2.835649
 H     1.793081    -3.170736     4.118312
 C    -1.068222     2.234187     2.975384
 H    -1.272096     2.517498     4.017772
 H    -0.682199     3.107599     2.431656
 H    -2.014362     1.922589     2.515720
 H     0.873447     1.474009     3.448352
 H     2.086701    -0.723309     3.801918
 C     4.695818     1.480416     1.216980
 H     4.047697     2.344920     1.420537
 H     5.263521     1.235009     2.125862
 H     5.410166     1.735451     0.422968
 C     6.939823    -1.469938    -2.340892
 H     7.755542    -2.171478    -2.563569
 H     6.114301    -1.653878    -3.043234
 H     7.303653    -0.441802    -2.488146
 H     3.261166     0.546846    -0.107401
 H     6.083317    -2.693941    -0.760489
  134
Fej-Al-SS-SSsi-FM2-TS1 E=-3090.7559
Al     0.438507    -0.081853    -0.098541
 N     0.337659    -1.612013    -1.411152
 N    -0.031175     0.882729    -1.824657
 C    -0.731998    -1.388126    -2.373102
 C     1.247281    -2.522094    -1.541227
 O     0.462033     1.547248     0.770618
 O     2.288984    -0.185036    -0.291646
 C    -0.421336     0.016541    -2.953672
 C     0.285868     2.122523    -2.035070
 C    -0.950196    -2.396411    -3.499473
 H    -1.667816    -1.314022    -1.796894
 C     2.532505    -2.488935    -0.892983
 H     1.087043    -3.347447    -2.252964
 C     0.675240     2.765838     0.359392
 C     3.044769    -1.248491    -0.381308
 C    -1.595223     0.504961    -3.812407
 H     0.464285    -0.097054    -3.610158
 C     0.669718     3.086281    -1.038992
 H     0.245797     2.510368    -3.066558
 C    -2.117590    -1.925792    -4.382725
 H    -1.170129    -3.392479    -3.080689
 H    -0.035483    -2.498310    -4.111910
 C     3.345879    -3.645375    -0.967663
 C     0.875492     3.842031     1.295556
 C     4.441619    -1.204267    -0.029043
 C    -1.889370    -0.508876    -4.929813
 H    -1.376258     1.492878    -4.249520
 H    -2.486099     0.626422    -3.173893
 C     0.972094     4.397826    -1.486089
 H    -2.268585    -2.632137    -5.215525
 H    -3.044173    -1.940547    -3.783017
 C     4.663658    -3.635799    -0.548162
 H     2.893176    -4.551079    -1.376111
 C     0.724679     3.613639     2.817569
 C     1.171322     5.100608     0.779610
 C     5.104891     0.114227     0.424199
 C     5.170630    -2.387809    -0.102430
 H    -2.767750    -0.179740    -5.508820
 H    -1.039612    -0.523495    -5.636862
 C     1.252497     5.421808    -0.600880
 H     0.969596     4.573432    -2.563440
 C     5.580277    -4.873102    -0.571756
 C    -0.713428     3.126655     3.118635
 C     1.741254     2.567114     3.326073
 C     0.949912     4.908010     3.623064
 H     1.348567     5.909343     1.487474
 C     4.441067     0.613146     1.726518
 C     4.956376     1.183391    -0.685213
 C     6.611364    -0.054858     0.701986
 H     6.217057    -2.356123     0.197790
 C     1.613236     6.854464    -1.035944
 C     4.848018    -6.121905    -1.094963
 C     6.795062    -4.608511    -1.491124
 C     6.079372    -5.173721     0.860730
 H    -1.458191     3.874258     2.800801
 H    -0.926350     2.184198     2.597967
 H    -0.842257     2.963107     4.201806
 H     1.623816     2.427320     4.414139
 H     2.773979     2.900988     3.140853
 H     1.600906     1.598576     2.832051
 H     1.968798     5.305956     3.493262
 H     0.233165     5.699485     3.352629
 H     0.816308     4.696982     4.695644
 H     4.571012    -0.122386     2.537367
 H     3.368731     0.782614     1.581893
 H     4.903865     1.560037     2.052177
 H     5.434698     2.125711    -0.369359
 H     5.447740     0.851416    -1.614829
 H     3.900802     1.388327    -0.902035
 H     7.165224    -0.391873    -0.188851
 H     6.808884    -0.766412     1.519454
 H     7.035383     0.915447     1.005153
 C     0.573779     7.850647    -0.471572
 C     1.635154     7.001989    -2.568023
 C     3.016170     7.218934    -0.496978
 H     3.977712    -6.378452    -0.470420
 H     4.498062    -5.989107    -2.130965
 H     5.528857    -6.987977    -1.085876
 H     7.391398    -3.748937    -1.148369
 H     6.469379    -4.398400    -2.522451
 H     7.462610    -5.486214    -1.515749
 H     5.234384    -5.382235     1.536180
 H     6.643082    -4.328212     1.283997
 H     6.745522    -6.052803     0.864131
 H     0.537793     7.828947     0.628458
 H    -0.436956     7.618962    -0.843734
 H     0.820946     8.881949    -0.773920
 H     2.376012     6.333153    -3.033858
 H     0.651478     6.788139    -3.015358
 H     1.903981     8.034487    -2.841910
 H     3.290424     8.245929    -0.790846
 H     3.060025     7.165521     0.601750
 H     3.781541     6.533905    -0.895113
 O     0.570875    -1.209142     1.470564
 C    -0.584041    -1.625430     1.757652
 C    -1.198870    -1.210430     3.084743
 O    -0.889641    -2.865215     1.347079
 O    -2.564892    -1.645428     3.233727
 H    -1.234988    -0.114443     3.115908
 C    -0.357415    -1.731304     4.247207
 C    -2.200999    -3.411304     1.538219
 C    -3.063332    -2.707461     2.584979
 H    -0.829215    -1.440806     5.197010
 H     0.651868    -1.300660     4.195907
 H    -0.271843    -2.828345     4.213880
 H    -2.740565    -3.273993     0.586865
 C    -2.060869    -4.897997     1.842328
 O    -4.192168    -3.074084     2.790060
 H    -1.500645    -5.388516     1.033662
 H    -3.058617    -5.350592     1.918738
 H    -1.522085    -5.059888     2.788419
 O    -1.439837    -0.467357     0.479465
 C    -2.657978     0.198622     0.652928
 H    -2.846649     0.388145     1.725412
 C    -3.826505    -0.673733     0.178383
 C    -2.766777     1.556229    -0.058710
 O    -3.777987    -1.516725    -0.689024
 O    -4.940392    -0.380849     0.868900
 H    -2.637140     1.447185    -1.142645
 H    -2.003914     2.245959     0.320593
 H    -3.763064     1.983746     0.126181
 C    -6.145817    -1.065732     0.530692
 H    -5.902824    -2.095955     0.226450
 C    -6.774923    -0.374588    -0.680132
 C    -7.038363    -1.075943     1.765336
 O    -6.322162     0.585761    -1.247692
 O    -7.910648    -0.995541    -1.035069
 H    -7.268139    -0.049125     2.088251
 H    -6.514062    -1.598886     2.577664
 H    -7.978436    -1.599476     1.543688
 C    -8.603304    -0.458557    -2.164300
 H    -9.495390    -1.081817    -2.300497
 H    -7.969534    -0.496459    -3.063108
 H    -8.891531     0.587916    -1.983796
  134
Fej-Al-SS-SSsi-FM2-TS2 E=-3090.7496
Al    -0.859811     0.877389    -0.497529
 O    -0.136519     0.808981     1.229189
 C     0.640721     3.329685     0.193924
 N    -0.377320     2.843466    -0.442837
 N    -2.658834     1.754092    -0.055633
 C    -3.640027     1.121252     0.510301
 C    -3.779552    -0.297017     0.662608
 C    -4.976609    -0.755692     1.271216
 C    -2.789504    -1.215801     0.177158
 H    -5.671522     0.001888     1.638390
 C    -5.266202    -2.100591     1.390036
 O    -1.650854    -0.796325    -0.295287
 C    -3.126630    -2.619941     0.211368
 C    -4.319307    -2.992504     0.822762
 H    -4.553186    -4.055362     0.863994
 C     1.459303     2.584312     1.111641
 C     2.648373     3.183483     1.594636
 C     0.943940     1.376122     1.692344
 C     3.364823     2.632972     2.641750
 H     2.977718     4.106109     1.112840
 C     1.627568     0.852749     2.848434
 C     2.804550     1.478337     3.248595
 H     3.335981     1.058603     4.101655
 C    -1.467822     3.674373    -0.932994
 C    -2.688162     3.229531    -0.095015
 C    -1.306750     5.192240    -0.934726
 H    -1.682603     3.373939    -1.966143
 C    -2.586840     5.840630    -1.484023
 H    -1.112208     5.559577     0.089125
 H    -0.441784     5.474353    -1.556312
 C    -3.829489     5.399955    -0.698297
 H    -2.492414     6.938407    -1.458864
 H    -2.698948     5.559699    -2.545622
 C    -3.971472     3.870874    -0.642128
 H    -3.766959     5.793969     0.332811
 H    -4.737390     5.840096    -1.142210
 H    -4.840064     3.601375    -0.020178
 H    -4.169281     3.471675    -1.651798
 C     4.684995     3.219872     3.175703
 C     4.529353     3.594364     4.667964
 H     4.274876     2.720907     5.287744
 H     5.468510     4.017439     5.062102
 H     3.733729     4.344073     4.804958
 C     5.811177     2.170411     3.026411
 H     6.766244     2.566280     3.410663
 H     5.586294     1.247174     3.582457
 H     5.955438     1.896869     1.969040
 C    -6.537897    -2.649217     2.062688
 C    -7.360089    -3.467460     1.039904
 H    -6.790815    -4.323074     0.645250
 H    -8.275653    -3.866574     1.507550
 H    -7.659286    -2.841584     0.183991
 C    -7.432729    -1.519890     2.603954
 H    -6.909558    -0.908084     3.355770
 H    -7.781152    -0.851659     1.800549
 H    -8.325309    -1.946903     3.088143
 C     1.065498    -0.363935     3.614804
 C     0.997676    -1.590170     2.679380
 H     1.999589    -1.846469     2.297940
 H     0.605697    -2.466465     3.222551
 H     0.345985    -1.392618     1.821851
 C    -0.350812    -0.033978     4.145468
 H    -0.317630     0.823712     4.837358
 H    -1.037207     0.205139     3.323521
 H    -0.759723    -0.896606     4.698052
 C    -2.217171    -3.674172    -0.452804
 C    -0.840606    -3.709165     0.245573
 H    -0.947846    -4.028901     1.294471
 H    -0.167496    -4.424342    -0.256083
 H    -0.366422    -2.722129     0.246915
 C    -2.805416    -5.096782    -0.373604
 H    -2.124388    -5.798286    -0.881052
 H    -2.917264    -5.445820     0.665177
 H    -3.785207    -5.172872    -0.871005
 H    -2.523342     3.599149     0.936337
 H     0.860115     4.405472     0.115980
 H    -4.478723     1.710110     0.915022
 C    -6.142741    -3.560713     3.247687
 H    -5.566236    -2.999926     4.000496
 H    -5.526216    -4.412353     2.921485
 H    -7.040987    -3.969576     3.739880
 C    -2.065547    -3.325740    -1.953546
 H    -1.652499    -2.319059    -2.098722
 H    -3.045506    -3.367172    -2.456592
 H    -1.406724    -4.057689    -2.448990
 C     5.104104     4.485177     2.406298
 H     4.355300     5.287838     2.498237
 H     5.257013     4.281463     1.334836
 H     6.053805     4.872723     2.808226
 C     1.937267    -0.745855     4.826535
 H     2.013889     0.071710     5.560882
 H     2.957443    -1.039231     4.531049
 H     1.484973    -1.608252     5.341144
 O    -1.092298     3.541592    -4.329377
 C    -0.611876     2.550223    -3.843474
 C    -1.341997     1.214075    -3.630099
 O     0.655488     2.599418    -3.347603
 O    -0.968293     0.680308    -2.406411
 C     1.486415     1.438912    -3.306385
 C     1.085227     0.301264    -2.343499
 O     1.017538     0.352297    -1.099285
 O     1.329037    -0.842166    -2.983736
 C     1.500275    -2.053676    -2.239785
 C     2.857338    -2.020907    -1.539623
 O     3.746719    -1.242913    -1.766709
 O     2.941664    -3.032747    -0.656984
 C     4.222657    -3.272214    -0.072127
 C     5.154186    -3.852410    -1.140520
 O     4.810482    -4.234298    -2.229216
 O     6.412006    -3.898666    -0.681353
 C     7.396370    -4.434335    -1.570494
 H     8.349940    -4.393274    -1.030523
 H     7.153414    -5.472815    -1.841082
 H     7.451871    -3.835115    -2.491460
 C     2.891977     1.903730    -2.939355
 H     2.882761     2.368443    -1.942743
 H     3.577834     1.045757    -2.913842
 H     3.239151     2.639148    -3.679082
 C    -2.849276     1.339014    -3.837541
 H    -3.073316     1.749351    -4.832735
 H    -3.310949     0.345792    -3.742224
 H    -3.299759     2.000436    -3.084313
 H    -0.962745     0.540067    -4.432803
 H     1.497883     0.984229    -4.308824
 C     1.444918    -3.203700    -3.239524
 H     0.476308    -3.198076    -3.757681
 H     2.252650    -3.106363    -3.979360
 H     1.570730    -4.159810    -2.714897
 C     4.032603    -4.227815     1.099264
 H     5.002360    -4.431653     1.574136
 H     3.357687    -3.779699     1.842054
 H     3.595345    -5.177732     0.756575
 H     0.711226    -2.141321    -1.482420
 H     4.656673    -2.318161     0.264649
