105
Optimized Structure of [Fe[OO]Ph(THF)2] S=2
  Fe     -0.005902      0.865298     -0.761472
  C      -5.154484     -2.378370      0.835996
  C      -3.766465     -2.456659      0.670256
  C      -3.036828     -1.496792     -0.074038
  C      -3.745912     -0.399848     -0.650625
  C      -5.145855     -0.347893     -0.482064
  C      -5.853065     -1.316390      0.245043
  C      -1.569756     -1.725589     -0.195038
  C      -0.804946     -2.090037      0.937637
  C      -0.904132     -1.673081     -1.443494
  C       0.580620     -2.270979      0.848166
  C       0.483434     -1.836565     -1.530810
  C       1.258893     -2.073831     -0.373786
  C       2.742691     -2.146378     -0.440364
  C       3.361676     -3.334866      0.013397
  C       3.555193     -1.088462     -0.934514
  C       4.749245     -3.513819     -0.049691
  C       4.950272     -1.291295     -0.997651
  C       5.548826     -2.486310     -0.573602
  C      -3.054249      0.736141     -1.457723
  O      -1.834060      1.086429     -0.893681
  O       1.830696      0.606311     -0.648954
  C       2.974856      0.283666     -1.376077
  H      -5.696523      0.494146     -0.925252
  H      -6.945827     -1.233165      0.352392
  H      -5.686311     -3.151619      1.411746
  H      -3.216232     -3.308135      1.098594
  H      -1.302411     -2.183897      1.915037
  H       1.163837     -2.504092      1.752468
  H       0.978341     -1.753689     -2.509646
  H      -1.485193     -1.508246     -2.358210
  H       2.719251     -4.142402      0.397766
  H       5.201467     -4.454318      0.300780
  H       6.641240     -2.606991     -0.641544
  H       5.584695     -0.476240     -1.375766
  O       0.311586      3.098443     -1.109024
  C       1.243517      3.708828     -0.192429
  C      -0.821239      3.986597     -1.173353
  C       0.370649      4.302704      0.930359
  H       1.950104      2.916694      0.113424
  H       1.808243      4.502735     -0.733086
  C      -1.030777      4.460273      0.273436
  H      -0.572678      4.832745     -1.854236
  H      -1.671027      3.410897     -1.579710
  H       0.782293      5.263238      1.296097
  H       0.319617      3.606277      1.789171
  H      -1.417880      5.497110      0.313107
  H      -1.777080      3.807952      0.765188
  O      -0.082913      1.063781      1.414234
  C       1.035548      0.750541      2.276175
  C      -1.324070      1.084875      2.156736
  C       0.407268      0.221553      3.563848
  H       1.677704      0.033391      1.731800
  H       1.620894      1.682051      2.452323
  C      -0.910493      1.014078      3.629200
  H      -1.871190      2.010916      1.890499
  H      -1.942616      0.219802      1.838528
  H       1.057222      0.373000      4.448390
  H       0.201586     -0.864986      3.471520
  H      -0.727218      2.032925      4.031752
  H      -1.683381      0.535108      4.261888
  C       4.010270      1.389719     -1.030914
  C       4.661153      2.187758     -1.986608
  C       4.259857      1.633217      0.337206
  C       5.528131      3.222587     -1.584660
  H       4.490596      2.005755     -3.057122
  C       5.122770      2.659353      0.740270
  H       3.760922      0.999797      1.084481
  C       5.757692      3.466430     -0.223001
  H       6.025548      3.841504     -2.347502
  H       5.305956      2.832926      1.812534
  H       6.433179      4.277569      0.090951
  C       2.683985      0.297184     -2.891744
  C       1.904715      1.356833     -3.404900
  C       3.190560     -0.663951     -3.785725
  C       1.660038      1.461307     -4.781403
  H       1.502399      2.115031     -2.716190
  C       2.925197     -0.572100     -5.164351
  H       3.797001     -1.496957     -3.401189
  C       2.165912      0.494804     -5.669315
  H       1.068938      2.308366     -5.164558
  H       3.321484     -1.340127     -5.846561
  H       1.966238      0.572429     -6.749588
  C      -2.904114      0.291739     -2.932281
  C      -1.787726      0.725911     -3.671913
  C      -3.856827     -0.530286     -3.565354
  C      -1.610033      0.323822     -5.003825
  H      -1.035926      1.359421     -3.176772
  C      -3.686945     -0.925205     -4.902519
  H      -4.732454     -0.883264     -3.001852
  C      -2.558732     -0.505443     -5.625424
  H      -0.712747      0.645651     -5.550227
  H      -4.437131     -1.577554     -5.376500
  H      -2.413489     -0.829883     -6.667025
  C      -3.892951      2.041560     -1.391629
  C      -4.127099      2.609309     -0.119477
  C      -4.312913      2.751081     -2.530098
  C      -4.754320      3.853893      0.010706
  H      -3.805503      2.055271      0.773779
  C      -4.937238      4.006792     -2.403140
  H      -4.143315      2.326697     -3.529612
  C      -5.157087      4.565045     -1.135713
  H      -4.927076      4.278103      1.012037
  H      -5.251309      4.550200     -3.307589
  H      -5.642529      5.547773     -1.037310

#=============================END

105
Optimized Structure of [Fe[OO]Ph(THF)2] S=1
  Fe  -0.02197636898323      0.49821031934971     -0.85198572361311
  C   -5.21942700624260     -2.41163947450183      0.76644630819791
  C   -3.82587491110025     -2.48511764834503      0.67319239739029
  C   -3.06400846062915     -1.51588250330714     -0.02717223018239
  C   -3.74566577898026     -0.42367187858520     -0.64128249186742
  C   -5.15304982774483     -0.37600580961313     -0.54392542697011
  C   -5.89165940996101     -1.34885696979474      0.14441051620072
  C   -1.59761372113778     -1.69902234939195     -0.09510877330871
  C   -0.86490934680716     -2.23609922384791      0.97043881910821
  C   -0.89448476078088     -1.36237963042377     -1.30517910903997
  C   0.54225640914214     -2.37844664145736      0.89522215467535
  C   0.52018407595417     -1.46161240871522     -1.36823219601153
  C   1.25645228769862     -1.96253349193158     -0.23254188403352
  C   2.72806980588455     -2.07234339231945     -0.31143704175123
  C   3.34915481104691     -3.24564716870672      0.18413195272983
  C   3.53891386294441     -1.05668717825022     -0.88809572263477
  C   4.73153411137068     -3.44134024104710      0.09390968506768
  C   4.92948358713032     -1.27703192602651     -0.97981989043962
  C   5.52831805782152     -2.45258409880646     -0.50573392767999
  C   -3.02373560774985      0.71251692653043     -1.41917860470015
  O   -1.79032122551577      1.07546983995271     -0.85009406389763
  O   1.82004754031626      0.70529566987429     -0.67876668959314
  C   2.96784508026358      0.29643864952917     -1.38300802481291
  H   -5.68534871876222      0.46538672456264     -1.01021407869880
  H   -6.98881803201617     -1.27070502735792      0.19593437802379
  H   -5.77797055872918     -3.19004518585271      1.30890435711486
  H   -3.29620003658573     -3.33898879707881      1.12114343452740
  H   -1.38054604376087     -2.50366845824489      1.90501436498805
  H   1.09274231115458     -2.76467337329117      1.76676645760735
  H   1.01971708796779     -1.40992302114659     -2.34735177072887
  H   -1.46352854510935     -1.25839826105780     -2.23669667336648
  H   2.71081905578300     -4.03253955329773      0.61372995713566
  H   5.18322924378765     -4.36915355995551      0.47722334588174
  H   6.61691803757309     -2.58969943638538     -0.59695312203393
  H   5.56136833115522     -0.48927669581831     -1.41602925595807
  O   0.27544738561105      2.85703678416534     -1.11814480351183
  C   1.21387421472918      3.50749822351653     -0.24115991020775
  C   -0.80284368286245      3.79044034440287     -1.28627978914234
  C   0.34871185079484      4.21638779632573      0.81466061006907
  H   1.89129354771729      2.72373915771746      0.13495789653863
  H   1.81196108089658      4.23849057969418     -0.83420124522193
  C   -1.01479488259555      4.42476540531435      0.09879134358064
  H   -0.49896883878354      4.55190528131512     -2.04209205029383
  H   -1.67672054788181      3.22872112487565     -1.65328913199774
  H   0.80949752232277      5.16605842330958      1.14948699372988
  H   0.22685810708523      3.56937535184213      1.70478742950670
  H   -1.30610431994031      5.49054764577519      0.01975918149423
  H   -1.83107835322471      3.89747154627441      0.62766517876152
  O   -0.03493068701376      0.95330841308117      1.28814878779292
  C   1.07511867084310      0.69863866318646      2.17698526918652
  C   -1.26797438468679      1.09283027571652      2.03395721911678
  C   0.43313620702487      0.26053178679262      3.49069848830817
  H   1.72081461354802     -0.05847101687066      1.69661448373154
  H   1.66333844495132      1.63707473546570      2.29842887851595
  C   -0.85207027383528      1.10471697707294      3.50747957102979
  H   -1.77027992989447      2.01905036694396      1.69731159636531
  H   -1.92646550138261      0.23592471017204      1.78277880346590
  H   1.09000610307009      0.43186301414008      4.36634946299238
  H   0.18531846640833     -0.82027901314026      3.44699783216658
  H   -0.62944830520484      2.13958722235210      3.84452790587277
  H   -1.64128206701564      0.69749421599497      4.16972473647089
  C   3.99994769201640      1.40622169843593     -1.03826602275728
  C   4.60355504657364      2.24151128442884     -1.99289354852805
  C   4.29627946595134      1.61208020706448      0.32683195181359
  C   5.47379393848341      3.27363417145990     -1.59172121002053
  H   4.39573356234525      2.08985134792239     -3.06110047067014
  C   5.15815798319509      2.63934617499132      0.72870858693867
  H   3.83879406820137      0.94849762472386      1.07464118146120
  C   5.74906980576595      3.48116148975500     -0.23257531738607
  H   5.93784532750403      3.91873119798646     -2.35379112372262
  H   5.37689438358418      2.78437892444493      1.79835031340489
  H   6.42670550500969      4.29075911230978      0.08061015914714
  C   2.70524177127630      0.27847665359676     -2.90221437156842
  C   1.91806884271133      1.31652845389177     -3.44738993922660
  C   3.24186111138941     -0.69159528339455     -3.76860941412151
  C   1.70150664094033      1.39318753170603     -4.83062010286540
  H   1.48263805548763      2.06912753838945     -2.77297229105189
  C   3.00208874020208     -0.62754481715873     -5.15338404520877
  H   3.84916596680728     -1.51163240918557     -3.35856835860633
  C   2.23802139974310      0.41935620801364     -5.69175777413566
  H   1.11014220360114      2.22722918613074     -5.24103333761117
  H   3.42190766595824     -1.40219763325406     -5.81366578151064
  H   2.05797065839834      0.47496145062823     -6.77681400355830
  C   -2.89655068672349      0.32989880944654     -2.91344236072520
  C   -1.80820802738546      0.82307982898874     -3.66148510573893
  C   -3.84955552486721     -0.47858635655121     -3.56335200559032
  C   -1.66511665036945      0.49782112031237     -5.01819061066128
  H   -1.04826654206348      1.43719173370499     -3.15529732600685
  C   -3.71343692206367     -0.79582223395181     -4.92495968400191
  H   -4.70133784383542     -0.87918199571066     -2.99592482867551
  C   -2.61776011882219     -0.31296194697015     -5.65768541268368
  H   -0.79072958220157      0.86610336101785     -5.57241585669511
  H   -4.46572615703942     -1.43649495066107     -5.41134835343214
  H   -2.49940139090927     -0.57576805408798     -6.71999523080912
  C   -3.84942305829335      2.02336268581664     -1.29640830100090
  C   -4.10767693476802      2.52159919709975     -0.00069159735623
  C   -4.26870023375873      2.78091366311057     -2.40405833638162
  C   -4.75678977966740      3.74835067464016      0.18339971474140
  H   -3.79839657456417      1.92407956819706      0.86755507538778
  C   -4.91542782351713      4.01788318415686     -2.22198429595685
  H   -4.08476705526834      2.40824363111744     -3.42128235675460
  C   -5.15789197387971      4.50874521916944     -0.93080729008042
  H   -4.94927229615628      4.11826946769758      1.20243254676026
  H   -5.23088664470100      4.59927889869122     -3.10186204626618
  H   -5.66166379136986      5.47693964120208     -0.78957058393590

#=============================END

105
Optimized Structure of [Fe[OO]Ph(THF)2] S=0
  Fe  -0.02154982127391      0.50731940865040     -0.85127355059980
  C   -5.21857674194332     -2.39446417405376      0.78067540006461
  C   -3.82549024824842     -2.47176330528508      0.68507756788973
  C   -3.06206373320312     -1.50730098349142     -0.02013772717311
  C   -3.74147280072325     -0.41477623827259     -0.63760539676950
  C   -5.14872780068579     -0.36374217571313     -0.53723842667193
  C   -5.88870979460746     -1.33207507887983      0.15583465594665
  C   -1.59627203333118     -1.69557074627373     -0.08829420720774
  C   -0.86239353728882     -2.23163368734676      0.97564172678197
  C   -0.89301635780134     -1.35204208652889     -1.29553758028319
  C   0.54557152548441     -2.37324520845545      0.89795770043722
  C   0.51987773669787     -1.45033531481005     -1.36165731323053
  C   1.25781250110073     -1.95692522734177     -0.22991177723248
  C   2.72960814635184     -2.06403742647127     -0.31115849131591
  C   3.35259871250301     -3.23785780001046      0.18062929938958
  C   3.53858063811273     -1.04530008409196     -0.88573172661372
  C   4.73519353594004     -3.43152547471759      0.08936174168698
  C   4.92945335757018     -1.26373262891975     -0.97825189777101
  C   5.53009079465973     -2.43979189855443     -0.50770078603234
  C   -3.02257147569436      0.71836400305902     -1.42523186007166
  O   -1.78816640589890      1.08567259666927     -0.86234047624975
  O   1.81796095162312      0.71406438712877     -0.67616711022187
  C   2.96755331519316      0.30937215151606     -1.37885950105832
  H   -5.68016604992901      0.47638761457287     -1.00655442219328
  H   -6.98561610666451     -1.25088928974496      0.20820413320220
  H   -5.77827983696354     -3.16949333828883      1.32673443441549
  H   -3.29726763648769     -3.32541324917474      1.13511823399588
  H   -1.37549800456190     -2.50002017233783      1.91145665918212
  H   1.09700567334519     -2.76028797295387      1.76861644131611
  H   1.01863381916360     -1.39650537647254     -2.34105782391172
  H   -1.46349435636997     -1.24477640060968     -2.22568905701853
  H   2.71530252870506     -4.02668821494435      0.60823828019638
  H   5.18839595925846     -4.35977114355460      0.46981074331119
  H   6.61885912537789     -2.57501968953087     -0.59982259419900
  H   5.56016166735107     -0.47399966612322     -1.41250501152633
  O   0.27231167723389      2.86058806164804     -1.09960014039791
  C   1.20927666635833      3.51048536220114     -0.22058192570103
  C   -0.80435639262287      3.79573286943327     -1.27043248354381
  C   0.34126113553149      4.21544937712218      0.83533509926984
  H   1.88799764270430      2.72721982763054      0.15395918371870
  H   1.80621624971804      4.24428029121954     -0.81130261032102
  C   -1.01867377246140      4.43016928120964      0.11445316019932
  H   -0.49717315998915      4.55678144133788     -2.02523689511317
  H   -1.67793149103189      3.23485252791310     -1.63953709475117
  H   0.80243306908324      5.16209528696163      1.17803537124062
  H   0.21423967631361      3.56366617658071      1.72136770938938
  H   -1.30437706522483      5.49743315588205      0.03463419568517
  H   -1.83960014618855      3.90685741211316      0.64011626866574
  O   -0.03584107001423      0.92951553765039      1.28740404899398
  C   1.07449036349499      0.68373785943703      2.17805311021963
  C   -1.26858267685709      1.07982255901141      2.03144612546853
  C   0.43196466763346      0.25644386577807      3.49517167509247
  H   1.72061353759838     -0.07742841797224      1.70460140815403
  H   1.66203299779837      1.62336229597449      2.29196891961486
  C   -0.85320164272416      1.10114341882032      3.50515479377393
  H   -1.76645600411275      2.00549118693222      1.68676466237023
  H   -1.93012676140069      0.22378358474181      1.78614026383982
  H   1.08888365310153      0.43508047456837      4.36933017471700
  H   0.18411377758167     -0.82468927160961      3.46084306680904
  H   -0.63002284432178      2.13816017706470      3.83511338984983
  H   -1.64276771694061      0.69888220224659      4.16997040444390
  C   4.00031821292098      1.41838895087464     -1.03471668767341
  C   4.60194375766745      2.25529712765989     -1.98915994746389
  C   4.29770812097435      1.62386474692204      0.33020687939458
  C   5.47061804706505      3.28883398391369     -1.58805629142708
  H   4.39330525778087      2.10402927089371     -3.05729847624831
  C   5.15830882620938      2.65218881635835      0.73213641144788
  H   3.84176211086839      0.95910189015858      1.07805464918638
  C   5.74690751390455      3.49578567151111     -0.22903999180705
  H   5.93268431444103      3.93547804672038     -2.35003153303476
  H   5.37785385662678      2.79674318877205      1.80169466164333
  H   6.42350126301377      4.30625556352442      0.08414485061369
  C   2.70299150462382      0.29175852747742     -2.89770149073310
  C   1.91009360933234      1.32747425251063     -3.43908093865574
  C   3.24214219366036     -0.67434543705414     -3.76677474332983
  C   1.69030428378194      1.40584648350665     -4.82170388487849
  H   1.47383822414199      2.07728134668920     -2.76213005897863
  C   2.99976245943816     -0.60824820929967     -5.15103891780806
  H   3.85345023245457     -1.49279016640683     -3.35947551836740
  C   2.22986449087488      0.43627974017124     -5.68574587151624
  H   1.09382419580966      2.23763168219307     -5.22923490135268
  H   3.42197523829755     -1.37947418533477     -5.81379973213597
  H   2.04763028621607      0.49328547374870     -6.77037230514361
  C   -2.89612784943610      0.32350547179943     -2.91672824794580
  C   -1.80940955226538      0.81374372557423     -3.66902889358064
  C   -3.84823922117284     -0.49128237313255     -3.55988256575285
  C   -1.66644464378172      0.47860879507350     -5.02334189560939
  H   -1.05081892050597      1.43322944149598     -3.16743823068303
  C   -3.71224696272267     -0.81839559892541     -4.91916494978320
  H   -4.69907828337512     -0.88911099667231     -2.98904257536100
  C   -2.61781603071579     -0.33897010892634     -5.65607986644171
  H   -0.79322852152181      0.84458760373631     -5.58099019749801
  H   -4.46355252710452     -1.46407818998536     -5.40041758298156
  H   -2.49958856358453     -0.60952961450254     -6.71643523895370
  C   -3.85187966474936      2.02791952668771     -1.31329975296725
  C   -4.10619805836538      2.53981657955235     -0.02215096680407
  C   -4.27672511005821      2.77301378214633     -2.42722793032453
  C   -4.75720487148447      3.76702712607936      0.15137700584641
  H   -3.79184125127210      1.95260910440576      0.85140396884735
  C   -4.92511663132220      4.01075264940982     -2.25598774746059
  H   -4.09574657554438      2.39022340754661     -3.44117228193099
  C   -5.16399059013275      4.51482579084471     -0.96932089550386
  H   -4.94645901932850      4.14743000746279      1.16714507602444
  H   -5.24438886924053      4.58232726487940     -3.14091140691971
  H   -5.66891255944259      5.48360128740034     -0.83649132810033

#=============================END

91
Optimized Structure of [Fe[OO]Ph(NPh)] S=2
  Fe     -0.837792      0.851665      0.169028
  C      -6.077954      1.907690      2.458275
  C      -5.129415      0.875425      2.513882
  C      -4.327882      0.556640      1.399167
  C      -4.463370      1.314771      0.200498
  C      -5.409558      2.355923      0.166911
  C      -6.215754      2.651904      1.278038
  C      -3.252980     -0.469493      1.528505
  C      -2.104581     -0.121659      2.286570
  C      -3.238568     -1.678442      0.810156
  C      -0.921984     -0.872309      2.173324
  C      -2.045561     -2.409763      0.675126
  C      -0.850350     -1.970837      1.279984
  C       0.448489     -2.666308      1.032381
  C       0.552419     -3.991818      1.510008
  C       1.561877     -2.081279      0.353662
  C       1.725591     -4.743887      1.360492
  C       2.736686     -2.851488      0.230105
  C       2.829020     -4.161471      0.723473
  C      -3.661933      0.963293     -1.076133
  O      -2.339510      0.596778     -0.779306
  O       0.852829      0.250412      0.487888
  C       1.496512     -0.695345     -0.344125
  H      -5.508101      2.951183     -0.752581
  H      -6.945955      3.473830      1.219529
  H      -6.698766      2.134253      3.338560
  H      -4.998086      0.293452      3.439441
  H      -2.134202      0.778006      2.919551
  H      -0.022290     -0.576296      2.729241
  H      -2.021071     -3.293423      0.019800
  H      -4.137404     -1.995895      0.265449
  H      -0.317720     -4.425062      2.027335
  H       1.776445     -5.771663      1.749821
  H       3.767903     -4.723791      0.603923
  H       3.605688     -2.413135     -0.278526
  C       2.904583     -0.124051     -0.627261
  C       3.606737     -0.423360     -1.811147
  C       3.488060      0.741177      0.316534
  C       4.880985      0.121221     -2.038762
  H       3.148710     -1.079391     -2.567291
  C       4.757863      1.290882      0.085126
  H       2.920057      1.001367      1.219902
  C       5.461476      0.980615     -1.090644
  H       5.418730     -0.119444     -2.968993
  H       5.193064      1.975738      0.829273
  H       6.456398      1.414199     -1.273597
  C       0.725713     -0.777708     -1.680326
  C       0.396129      0.445309     -2.310003
  C       0.369300     -1.984315     -2.306488
  C      -0.295100      0.461495     -3.529639
  H       0.712865      1.394522     -1.847063
  C      -0.293304     -1.967897     -3.546941
  H       0.621140     -2.941088     -1.827189
  C      -0.630405     -0.749095     -4.158213
  H      -0.572700      1.421879     -3.987409
  H      -0.561681     -2.918790     -4.031588
  H      -1.168148     -0.742080     -5.117694
  C      -4.348215     -0.242309     -1.758098
  C      -3.548166     -1.195844     -2.411589
  C      -5.745720     -0.411547     -1.752546
  C      -4.129048     -2.302657     -3.046617
  H      -2.460497     -1.065712     -2.393341
  C      -6.330021     -1.519937     -2.389791
  H      -6.384395      0.319690     -1.235943
  C      -5.524543     -2.472453     -3.036308
  H      -3.484216     -3.041681     -3.548563
  H      -7.424516     -1.642512     -2.372238
  H      -5.983519     -3.344971     -3.526665
  C      -3.561746      2.158466     -2.049420
  C      -2.819126      3.285815     -1.633666
  C      -4.101136      2.136239     -3.347558
  C      -2.623052      4.365669     -2.504960
  H      -2.370806      3.300127     -0.628970
  C      -3.903693      3.222109     -4.221289
  H      -4.673369      1.260983     -3.685801
  C      -3.163152      4.338725     -3.804695
  H      -2.040351      5.237055     -2.167285
  H      -4.330055      3.187898     -5.235680
  H      -3.005565      5.187120     -4.488917
  N      -0.638049      2.476483      0.752160
  C       0.534095      3.005337      1.211911
  C       1.031587      2.693489      2.514076
  C       1.310235      3.871724      0.383175
  C       2.257359      3.204594      2.949698
  H       0.431923      2.030690      3.154336
  C       2.533654      4.376710      0.830654
  H       0.925059      4.109887     -0.618857
  C       3.016646      4.044532      2.111602
  H       2.631655      2.944321      3.951717
  H       3.128460      5.028958      0.172352
  H       3.983554      4.439877      2.456495

#=============================END

91
Optimized Structure of [Fe(OR)2(NPh)] S=2
  Fe     -0.043382     -0.221924     -0.097098
  O       1.262401      0.916280      0.461964
  C       2.580195      1.157443      0.011220
  C       3.470414     -0.075599      0.316210
  C       2.446164      1.398645     -1.581119
  C       3.086638      2.386191      0.943068
  C       4.810405     -0.204698     -0.115692
  C       2.964203     -1.100263      1.141740
  C       3.757833      1.530493     -2.389561
  C       1.715366      0.166299     -2.170668
  C       1.577564      2.634536     -1.887337
  C       3.352042      1.824377      2.361188
  C       4.375794      3.065682      0.450360
  C       2.002370      3.474806      1.106033
  C       5.580719     -1.332342      0.213570
  H       5.283757      0.584028     -0.709015
  C       3.725255     -2.230870      1.472406
  H       1.949622     -1.001318      1.542460
  H       4.292260      0.567855     -2.486300
  H       3.499377      1.860381     -3.417276
  H       4.454398      2.281349     -1.975414
  H       1.821900      0.144361     -3.274781
  H       2.109140     -0.789619     -1.773881
  H       0.606431      0.217302     -2.023499
  H       2.131511      3.580044     -1.733779
  H       1.264936      2.610969     -2.951918
  H       0.661915      2.646496     -1.269543
  H       3.550534      2.664352      3.057735
  H       2.469863      1.269987      2.737097
  H       4.225398      1.144754      2.389491
  H       4.226950      3.610085     -0.501956
  H       4.694708      3.816042      1.203791
  H       5.215854      2.354943      0.328793
  H       1.039025      3.028567      1.405921
  H       2.318350      4.178886      1.903122
  H       1.839257      4.071934      0.192104
  C       5.038535     -2.361652      0.998851
  H       6.617807     -1.399730     -0.149496
  H       3.279621     -3.015895      2.102312
  H       5.638454     -3.250019      1.249441
  O      -1.603428      0.525206     -0.658123
  C      -2.866057      0.936377     -0.204390
  C      -3.787652     -0.308698     -0.117578
  C      -2.634954      1.528634      1.281065
  C      -3.400321      1.937128     -1.362822
  C      -5.156066     -0.231861      0.227451
  C      -3.266404     -1.583248     -0.421236
  C      -3.917616      1.817325      2.091374
  C      -1.849775      0.466832      2.090935
  C      -1.776047      2.805791      1.246146
  C      -3.885465      1.067552     -2.547496
  C      -4.538969      2.886395     -0.944892
  C      -2.245448      2.804942     -1.914952
  C      -5.961661     -1.379872      0.284971
  H      -5.617495      0.736123      0.451509
  C      -4.066787     -2.735685     -0.358848
  H      -2.213252     -1.672660     -0.712688
  H      -4.450655      0.889282      2.371364
  H      -3.631137      2.326986      3.035003
  H      -4.624919      2.482736      1.565055
  H      -1.865968      0.727638      3.169116
  H      -2.271283     -0.551051      1.977978
  H      -0.764334      0.449327      1.832643
  H      -2.334973      3.679809      0.859847
  H      -1.439283      3.056716      2.272868
  H      -0.873310      2.654923      0.627510
  H      -4.058809      1.709616     -3.435495
  H      -3.117666      0.313877     -2.810987
  H      -4.825956      0.529217     -2.323557
  H      -4.220231      3.606063     -0.165945
  H      -4.852676      3.479691     -1.829358
  H      -5.440627      2.355195     -0.586841
  H      -1.427686      2.173124     -2.304734
  H      -2.628313      3.425426     -2.751517
  H      -1.817008      3.491621     -1.165336
  C      -5.420171     -2.643485     -0.002147
  H      -7.023637     -1.281338      0.558487
  H      -3.621162     -3.714083     -0.597660
  H      -6.050023     -3.545109      0.046712
  N       0.108957     -1.939206      0.050746
  C       0.674913     -3.135275      0.296163
  C       0.448778     -3.801667      1.545015
  C       1.524964     -3.771832     -0.665722
  C       1.048465     -5.034265      1.809667
  H      -0.205591     -3.309836      2.279386
  C       2.125834     -4.998035     -0.380199
  H       1.703202     -3.257592     -1.620558
  C       1.892041     -5.637090      0.854152
  H       0.864560     -5.535739      2.772561
  H       2.788702     -5.466533     -1.123918
  H       2.365735     -6.605847      1.071462

#=============================END

97
Optimized Structure of [Fe[OO]Ph(N(2,6-Me2Ph))] S=2
  Fe  -0.76370077980409      0.59684466811235     -0.04305635815514
  C   -6.69029220398895      0.17944236070583      2.17481378144000
  C   -5.44205741300464     -0.44861452030332      2.25765852976609
  C   -4.41961226752362     -0.18624336601954      1.31671567624780
  C   -4.66153357982313      0.72324871697992      0.25664539158400
  C   -5.92598874725143      1.34829394115427      0.19195021036071
  C   -6.92906532841993      1.09174778148592      1.13354708971726
  C   -3.10701133251739     -0.87162697681569      1.49391378102239
  C   -2.05198438445636     -0.20452314022513      2.16117207042722
  C   -2.86999211662742     -2.15014148763611      0.96244438872067
  C   -0.75621666371412     -0.75108652356016      2.16494070098477
  C   -1.57705086877507     -2.69914056954580      0.97232277584475
  C   -0.49291351644557     -1.98659608589368      1.51943195915284
  C   0.89498998773670     -2.53824844971998      1.46334852888000
  C   1.20653735177353     -3.58914685416534      2.35148789538203
  C   1.88884718108194     -2.07672413736526      0.55148091407500
  C   2.47760261755500     -4.18265095218127      2.37062389627666
  C   3.16089924612738     -2.68131094417946      0.59069960457632
  C   3.46089756538733     -3.71968594327321      1.48640097855155
  C   -3.63995306229279      1.04958845979097     -0.86997504262882
  O   -2.43323180813089      0.34187315505527     -0.72840240546181
  O   0.99780437748328      0.13404254239446      0.12452599174298
  C   1.57774286736598     -0.99370531527041     -0.51024153332118
  H   -6.12685248634779      2.05688387264714     -0.62454636691166
  H   -7.90138324904634      1.60055478778550      1.04957795550498
  H   -7.47131712157668     -0.04038786619225      2.91880838405197
  H   -5.23243518771128     -1.16023935224599      3.07162314485918
  H   -2.24031187716476      0.77505111283238      2.62257123615194
  H   0.07241712166266     -0.21815671999320      2.65190456717145
  H   -1.39169928380467     -3.67277173581777      0.49696257375989
  H   -3.69251330228590     -2.68634631154125      0.46671214540919
  H   0.42320730126445     -3.93611892129751      3.04313929514882
  H   2.69467661207335     -5.00020472784460      3.07507824892700
  H   4.46669771747216     -4.16669410248785      1.48571091696847
  H   3.93525958063992     -2.33476387089443     -0.10723458241473
  C   2.86790921106811     -0.48243905833940     -1.18552253513652
  C   3.34511016738846     -1.01264806914334     -2.39869475392888
  C   3.58311369915680      0.55975547655037     -0.56211907446821
  C   4.52286528207116     -0.51144628004378     -2.97956906028333
  H   2.78771965188686     -1.82006684215766     -2.89644100011577
  C   4.75579336397449      1.06293458840447     -1.14429426647668
  H   3.18894200804414      0.98521381127667      0.37046488294295
  C   5.23067853394958      0.52839074427828     -2.35512425993319
  H   4.88232088341818     -0.93122786108090     -3.93124494883142
  H   5.29879938622150      1.88428033610481     -0.65165820026887
  H   6.14923384137978      0.92517798741358     -2.81338522908771
  C   0.61055678408463     -1.53495697512816     -1.58417689970601
  C   0.01323277966730     -0.59942226380946     -2.45861595300413
  C   0.30437017019922     -2.89800430226388     -1.74012961733641
  C   -0.90631552619713     -1.01125051255876     -3.43327814740779
  H   0.29880191491416      0.46206099851578     -2.39090435520744
  C   -0.60738429629068     -3.31412251397109     -2.72573259818335
  H   0.78181207169533     -3.63923187073486     -1.08360754376800
  C   -1.22206985601324     -2.37267896175497     -3.56681842842429
  H   -1.38533261081383     -0.26640630564125     -4.08496459435992
  H   -0.84302391832871     -4.38464074306994     -2.83130815537429
  H   -1.94874445432548     -2.69608947584471     -4.32714869423584
  C   -4.29204835992215      0.56181085100804     -2.18442518953715
  C   -4.13027140183776     -0.79170949905294     -2.53651764585048
  C   -5.07611390212119      1.39133124107786     -3.00843916505518
  C   -4.74573902551786     -1.30886856906760     -3.68564666759532
  H   -3.49294608683086     -1.42359913305354     -1.90285072056696
  C   -5.68890175406199      0.87560380634890     -4.16333665070679
  H   -5.19878415781952      2.45548939674291     -2.75639998028141
  C   -5.52759856064269     -0.47673939359512     -4.50584437787596
  H   -4.60996798266142     -2.37037981497334     -3.94564076135055
  H   -6.29185620592075      1.53916556658788     -4.80281260922431
  H   -6.00524604979606     -0.87988557117434     -5.41193415352355
  C   -3.28734845042785      2.54596892035837     -0.88934312146006
  C   -3.41576677955437      3.35337538984279      0.25535265382695
  C   -2.61923224281949      3.07204296993948     -2.01400695482680
  C   -2.89738809837648      4.65925321679088      0.27534091089252
  H   -3.91450201720603      2.95080050193235      1.14834244071432
  C   -2.10449038792343      4.37536104099116     -1.99877350524373
  H   -2.48807266255156      2.43807502278372     -2.90363007775974
  C   -2.23534901294133      5.17367769257163     -0.84883636490771
  H   -2.99763186256625      5.27168392432803      1.18460113898072
  H   -1.58332577934873      4.76803367410198     -2.88523392375506
  H   -1.81712903615560      6.19097805226718     -0.83026967533084
  N   -0.60172111373780      2.25414727149711      0.39382953888486
  C   0.38633847436825      3.13924063431487      0.64060889177881
  C   0.47486422987829      3.72695745079585      1.95408895175122
  C   1.29369818199482      3.56217710517202     -0.39810833494356
  C   1.43890962572864      4.71404425533112      2.19364518107834
  C   2.25221322039569      4.54047306359015     -0.09693261416849
  C   2.32879377292073      5.11870979492128      1.18180279907948
  H   1.49983249962099      5.17252140072870      3.19369540618947
  H   2.94723858445162      4.86327534314558     -0.88831557063137
  H   3.08299685324486      5.89296377973681      1.39113585070732
  C   -0.47646033036385      3.26477255963135      3.02344452700928
  H   -1.52692004408032      3.32351993853859      2.67180345827833
  H   -0.29305574957002      2.19963751962658      3.28042846454792
  H   -0.37116373584776      3.86387698834328      3.94822752711364
  C   1.21312880853850      2.93967907198426     -1.76025172429277
  H   1.70725278819889      1.94594222528674     -1.75795429884900
  H   0.15528112158432      2.78528032407929     -2.05228934539339
  H   1.71847660561609      3.56331167504362     -2.52220421892050

#=============================END

97
Optimized Structure of [Fe(OR)2(N(2,6-Me2Ph))] S=2
  Fe  0.03023958439658     -0.21530623383469     -0.18161716055186
  O   1.27273854579379      0.97420514446803      0.45358903141801
  C   2.59020289385503      1.23207443260754      0.01621628039014
  C   3.46017288253146     -0.03872602495864      0.21771449771284
  C   2.44610141963427      1.60733970817266     -1.55198393617210
  C   3.12801231177006      2.37471242599362      1.03467298714465
  C   4.77282265299921     -0.19144422275844     -0.28380337473100
  C   2.96014358584072     -1.08691973909029      1.01986693024027
  C   3.74821402735278      1.79348592247538     -2.36720902691951
  C   1.69664276715037      0.43688634936783     -2.23132320128830
  C   1.58506449956520      2.87096096827584     -1.74873216044664
  C   3.38096349192897      1.70984928467760      2.40916280831640
  C   4.43504028155720      3.05031002487799      0.58597614373036
  C   2.07076612611069      3.47536050224116      1.27588207876474
  C   5.51261180794822     -1.36477316655336     -0.05615360062169
  H   5.24856440804545      0.61242541276089     -0.85407543032863
  C   3.69200906940540     -2.25961293925942      1.25612728810664
  H   1.97338195581381     -0.97243725829503      1.48096096119873
  H   4.25267038587523      0.83338949393729     -2.58083486612189
  H   3.48269664247380      2.23888490268702     -3.34852588191114
  H   4.47341042659361      2.47386571230068     -1.88732670929887
  H   1.77598896333403      0.51101479042452     -3.33548347158288
  H   2.09919157496090     -0.54874833693599     -1.93402331140851
  H   0.59309135486454      0.47666518061454     -2.05202293438949
  H   2.14426085059508      3.79899444872477     -1.52366757487883
  H   1.26504706403769      2.93524858738247     -2.80953592588679
  H   0.67369591360681      2.83954951851806     -1.12445588745149
  H   3.61129835103257      2.49479562001378      3.15815504424167
  H   2.48181690680424      1.16301600498438      2.75432269614659
  H   4.23088344167282      1.00119761160973      2.38550524955891
  H   4.29697540428598      3.66492686139876     -0.32385010453190
  H   4.77985601407887      3.73405130897795      1.38964030836885
  H   5.25040288744793      2.32339996970093      0.40688231329590
  H   1.09488118360925      3.03142647831261      1.53778983681253
  H   2.39939818392268      4.11386436404558      2.12197850557873
  H   1.92601666491205      4.13789654207819      0.40520865374614
  C   4.97118893748128     -2.41510952915769      0.70156468743045
  H   6.52701920647783     -1.44970113277762     -0.47487239293569
  H   3.25239643273153     -3.05652118464430      1.87512788864962
  H   5.54788928077290     -3.33713905654458      0.87239753388859
  O   -1.55091447802539      0.53527838700838     -0.68497956563175
  C   -2.81716229649893      0.91320009438676     -0.21660821671521
  C   -3.68682835457243     -0.36362505417618     -0.05357394271352
  C   -2.57519675206830      1.58447560021257      1.23338307796518
  C   -3.41844599098889      1.83314910460920     -1.40845072370979
  C   -5.03503425891062     -0.34069629467991      0.37082268276622
  C   -3.13243897102775     -1.62295140484910     -0.36537578662056
  C   -3.84433297165399      1.91332905286406      2.05001330168650
  C   -1.78295276610373      0.56583312110375      2.08653658568182
  C   -1.72362586622182      2.86173943928267      1.12040123379884
  C   -3.85419843890938      0.88390339346178     -2.55068864693725
  C   -4.61899019138072      2.71426854643833     -1.01902178451604
  C   -2.33170547916239      2.75799997861652     -2.00411730775852
  C   -5.78028209168056     -1.52295227829128      0.51004969416028
  H   -5.53321575805335      0.60841097228851      0.59583409183487
  C   -3.87025720251443     -2.80916160942953     -0.22128888806072
  H   -2.09952935610199     -1.67429250155655     -0.72760848580294
  H   -4.37173863058081      1.00100414611314      2.38646742879997
  H   -3.54007072688039      2.46686807818160      2.96281616369234
  H   -4.55919258100553      2.55516736365281      1.50555635768938
  H   -1.74468792119392      0.90602739865861      3.14141659764958
  H   -2.24775073259417     -0.43749946868983      2.06687296443671
  H   -0.71543237937867      0.48195933040459      1.77935560391667
  H   -2.30067892300984      3.71805314991370      0.71972414391414
  H   -1.35766165287279      3.15488045938147      2.12574917416427
  H   -0.83871805793034      2.68873476460615      0.48109777597739
  H   -4.09169796786717      1.47591965265112     -3.45851990189550
  H   -3.03827712567593      0.17813133312158     -2.80145546864920
  H   -4.74931715316073      0.28765244890029     -2.28924372062916
  H   -4.34361626921799      3.50063259004378     -0.29048141933477
  H   -4.99624497908023      3.22799506545775     -1.92801287129406
  H   -5.46590100413422      2.13358449873976     -0.60848182727526
  H   -1.44451841184386      2.17983601994052     -2.31971081806780
  H   -2.74530442035972      3.26798012248009     -2.89826653901642
  H   -1.99576769969844      3.54306952545120     -1.30473124783658
  C   -5.19964684362711     -2.76907123408325      0.22501819816909
  H   -6.82679693597827     -1.46383393799010      0.84638424354819
  H   -3.39541980717032     -3.77177958261186     -0.46748771986057
  H   -5.78142054993716     -3.69641797362909      0.34075452443374
  N   0.23651582077296     -1.93701926277585     -0.08650370123712
  C   0.63368765162855     -3.17374914603720      0.24122474909143
  C   0.17220090793414     -3.76188037267251      1.48105960989564
  C   1.53348427119501     -3.91650473250864     -0.61269090540442
  C   0.60212900603601     -5.05021648912588      1.81999468188579
  C   1.93114554087909     -5.20098932011561     -0.22118935959473
  C   1.47348004771719     -5.76947833849730      0.98060115091652
  H   0.25184663772809     -5.50044227376450      2.76209607392213
  H   2.62154743313373     -5.76722268829499     -0.86657413972316
  H   1.80040594636737     -6.78007633138431      1.26786717551123
  C   2.06679784524346     -3.27190778618497     -1.85717501994138
  H   1.26097674970288     -2.75258665298412     -2.41378825142730
  H   2.82016076803735     -2.50057758045360     -1.58499017051302
  H   2.55609825511013     -4.01104280934843     -2.51970765548068
  C   -0.75029735950952     -2.97329202421308      2.36503127972726
  H   -0.28199679315267     -2.01541527732932      2.67284889840241
  H   -1.68082054730766     -2.70065870617540      1.82525868718302
  H   -1.02142216771469     -3.54063040293808      3.27507666154326

