94
4' singlet
    C            -5.143443       -2.888544        2.544469
    C            -3.754092       -3.081116        2.484247
    C            -2.936289       -2.311147        1.630273
    C            -3.546457       -1.304313        0.824961
    C            -4.937856       -1.105311        0.911440
    C            -5.737804       -1.892782        1.755086
    C            -1.451645       -2.503039        1.675316
    C            -0.739194       -1.978121        2.775274
    C            -0.720074       -3.075665        0.615410
    C             0.658393       -1.913684        2.756561
    C             0.682475       -2.996364        0.588350
    C             1.387453       -2.366513        1.634389
    C             2.876080       -2.190840        1.630024
    C             3.611734       -3.036575        2.492884
    C             3.582289       -1.211526        0.872160
    C             5.006492       -2.952251        2.605271
    C             4.984224       -1.131630        1.004960
    C             5.697755       -1.992040        1.851659
    C            -2.717426       -0.460640       -0.175779
    O            -1.494523       -0.194433        0.492326
    O             1.599723        0.022000        0.414960
    C             2.878676       -0.260335       -0.127348
    H            -5.399217       -0.308411        0.308384
    H            -6.824400       -1.718995        1.798538
    H            -5.757427       -3.510474        3.214634
    H            -3.274356       -3.848405        3.112370
    H            -1.299590       -1.541612        3.616855
    H             1.200756       -1.444517        3.592178
    H             1.232751       -3.391672       -0.278596
    H            -1.255542       -3.532807       -0.228720
    H             3.055445       -3.782728        3.082091
    H             5.548110       -3.632016        3.281633
    H             6.792739       -1.901912        1.926263
    H             5.528953       -0.369195        0.429946
    C             3.619139        1.089139       -0.230315
    C             4.564322        1.353451       -1.240158
    C             3.337312        2.086426        0.726040
    C             5.220533        2.595656       -1.292498
    H             4.782942        0.584611       -1.996529
    C             3.986220        3.329259        0.667076
    H             2.588025        1.882059        1.504148
    C             4.931421        3.588396       -0.341442
    H             5.957045        2.789562       -2.088291
    H             3.749000        4.103212        1.414240
    H             5.439346        4.564637       -0.388312
    C             2.741664       -0.916400       -1.513327
    C             2.104786       -0.190565       -2.543359
    C             3.247609       -2.198750       -1.798325
    C             1.984753       -0.734170       -3.830065
    H             1.701432        0.810439       -2.339218
    C             3.124781       -2.745748       -3.088527
    H             3.753706       -2.772665       -1.008706
    C             2.498526       -2.014070       -4.109972
    H             1.481826       -0.152950       -4.618467
    H             3.529850       -3.749041       -3.294349
    H             2.409501       -2.438786       -5.122364
    C            -2.527520       -1.292319       -1.459731
    C            -1.266760       -1.455206       -2.058930
    C            -3.641901       -1.928231       -2.047251
    C            -1.115798       -2.246634       -3.208505
    H            -0.378332       -0.982221       -1.619561
    C            -3.497155       -2.707188       -3.205869
    H            -4.634710       -1.826200       -1.584702
    C            -2.229151       -2.875511       -3.788376
    H            -0.112570       -2.369667       -3.641260
    H            -4.380448       -3.196096       -3.646360
    H            -2.109036       -3.498787       -4.688522
    C            -3.330824        0.923772       -0.449896
    C            -3.428915        1.815203        0.642355
    C            -3.651253        1.383937       -1.738076
    C            -3.851491        3.137770        0.451085
    H            -3.147388        1.459865        1.645093
    C            -4.082104        2.709323       -1.930443
    H            -3.542889        0.709617       -2.599396
    C            -4.185375        3.587731       -0.840003
    H            -3.902544        3.824554        1.309814
    H            -4.325823        3.058138       -2.946150
    H            -4.520379        4.625756       -0.994220
    C            -0.226666        2.399400        0.467087
    C            -0.456925        2.622605       -0.916852
    C            -0.352493        3.080856        1.734913
    O            -0.324953        1.491803       -1.542133
    O            -0.717619        4.239059        1.944402
    O            -0.757937        3.671383       -1.657320
    O            -0.010070        2.230867        2.752184
    C            -0.878480        4.984940       -1.068283
    H             0.000601        5.581586       -1.384763
    H            -1.800389        5.430728       -1.485767
    H            -0.936266        4.931651        0.037281
    C            -0.133412        2.765286        4.075784
    H             0.175736        1.953964        4.759079
    H             0.519508        3.652276        4.208801
    H            -1.179966        3.068325        4.285354
    Fe           -0.005377        0.626047        0.181143

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

94
4'' singlet
    C            -5.289504       -1.220597       -2.587904
    C            -3.989263       -0.826804       -2.949483
    C            -3.099346       -0.308562       -1.991591
    C            -3.502941       -0.204709       -0.631396
    C            -4.803212       -0.612672       -0.282725
    C            -5.694538       -1.112716       -1.249521
    C            -1.693113        0.034710       -2.342849
    C            -0.741348       -1.034798       -2.230630
    C            -1.233144        1.323208       -2.603379
    C             0.657334       -0.758496       -2.255363
    C             0.164631        1.604402       -2.620951
    C             1.105181        0.601398       -2.388620
    C             2.575791        0.800332       -2.350952
    C             3.215195        1.151755       -3.559041
    C             3.353929        0.516465       -1.187415
    C             4.613591        1.173526       -3.666480
    C             4.756535        0.501209       -1.335548
    C             5.384320        0.813081       -2.553141
    C            -2.599584        0.514499        0.400812
    O            -1.256120        0.057857        0.406610
    O             1.760110       -0.657666        0.340825
    C             2.713652        0.382553        0.224379
    H            -5.125803       -0.528356        0.765289
    H            -6.708670       -1.419317       -0.948811
    H            -5.979534       -1.612242       -3.351337
    H            -3.651751       -0.916055       -3.994156
    H            -1.115030       -2.066892       -2.283871
    H             1.388938       -1.575801       -2.340171
    H             0.502964        2.644218       -2.745022
    H            -1.952331        2.147447       -2.709655
    H             2.587001        1.372251       -4.436666
    H             5.091983        1.444415       -4.620525
    H             6.483231        0.786510       -2.619059
    H             5.381388        0.260286       -0.465679
    C             3.802204        0.081911        1.295306
    C             4.679458        1.099887        1.730333
    C             3.916507       -1.199766        1.860992
    C             5.673956        0.829437        2.681787
    H             4.580807        2.116740        1.320943
    C             4.910192       -1.468144        2.820615
    H             3.207882       -1.987710        1.578179
    C             5.796791       -0.460396        3.230025
    H             6.350758        1.636155        3.005252
    H             4.977389       -2.478181        3.254889
    H             6.571983       -0.671566        3.983512
    C             2.070585        1.712428        0.682308
    C             1.325951        1.679107        1.881628
    C             2.324878        2.951462        0.067554
    C             0.862621        2.865214        2.465128
    H             1.126799        0.707732        2.356744
    C             1.865966        4.143513        0.659698
    H             2.910034        2.992032       -0.863039
    C             1.142929        4.105377        1.862344
    H             0.276477        2.821595        3.395930
    H             2.085092        5.109163        0.176463
    H             0.784707        5.038712        2.323647
    C            -2.648220        2.015114        0.023685
    C            -1.479198        2.793209        0.040446
    C            -3.862880        2.615915       -0.371400
    C            -1.517404        4.142290       -0.350287
    H            -0.533497        2.319896        0.325779
    C            -3.902847        3.965983       -0.754356
    H            -4.786330        2.018945       -0.399051
    C            -2.725240        4.734219       -0.753222
    H            -0.585784        4.726162       -0.344950
    H            -4.859204        4.415607       -1.065103
    H            -2.750486        5.789879       -1.066649
    C            -3.086544        0.282214        1.847985
    C            -2.909532       -1.004619        2.400962
    C            -3.652238        1.294782        2.643168
    C            -3.308703       -1.277624        3.715937
    H            -2.447281       -1.783629        1.780081
    C            -4.051880        1.021111        3.964896
    H            -3.779175        2.306683        2.232499
    C            -3.884595       -0.263446        4.504697
    H            -3.161849       -2.286725        4.132471
    H            -4.491994        1.824831        4.576331
    H            -4.194356       -0.474827        5.540324
    C             0.127662       -2.710732        0.021050
    C             1.477646       -3.325666        0.143008
    C            -1.025212       -3.613559        0.123370
    O             1.933290       -3.767545        1.184720
    O            -0.959390       -4.799545        0.428369
    O             2.156094       -3.305995       -1.034001
    O            -2.201485       -2.994223       -0.199662
    C             3.530438       -3.729530       -0.975933
    H             3.858975       -3.841763       -2.024721
    H             4.142312       -2.957082       -0.466600
    H             3.624342       -4.687661       -0.427863
    C            -3.370093       -3.826495       -0.156612
    H            -4.187447       -3.214964       -0.575668
    H            -3.214599       -4.749103       -0.751124
    H            -3.602811       -4.117542        0.888570
    Fe            0.071950       -0.927646       -0.269692

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

94
4''' singlet
    C             4.169374       -3.401629       -2.744374
    C             2.897180       -2.828993       -2.849487
    C             2.407847       -1.909599       -1.887196
    C             3.229097       -1.576242       -0.776775
    C             4.509822       -2.163275       -0.688034
    C             4.985667       -3.059612       -1.654368
    C             1.048257       -1.357644       -2.090201
    C             0.801022        0.068230       -1.974559
    C            -0.007560       -2.189321       -2.443713
    C            -0.542005        0.548113       -2.099954
    C            -1.339513       -1.696884       -2.592798
    C            -1.629547       -0.364933       -2.357176
    C            -3.009291        0.173256       -2.198562
    C            -3.686914        0.759279       -3.284038
    C            -3.608682        0.172750       -0.904984
    C            -4.948867        1.353140       -3.112288
    C            -4.868380        0.781279       -0.749060
    C            -5.534764        1.369373       -1.838569
    C             2.825535       -0.581017        0.339427
    O             1.412783       -0.476988        0.536505
    O            -1.620657        0.087242        0.520205
    C            -2.884399       -0.507001        0.286052
    H             5.145973       -1.917134        0.174327
    H             5.991395       -3.495066       -1.548471
    H             4.524292       -4.104563       -3.514011
    H             2.258685       -3.065466       -3.714738
    H             1.633354        0.780631       -2.076023
    H            -0.712727        1.618781       -2.278891
    H            -2.150128       -2.407550       -2.802276
    H             0.167021       -3.271553       -2.539977
    H            -3.204577        0.752070       -4.274207
    H            -5.466635        1.806709       -3.971880
    H            -6.519051        1.838859       -1.685023
    H            -5.338451        0.792209        0.244428
    C            -3.680961       -0.323917        1.605282
    C            -4.744522       -1.184889        1.946537
    C            -3.361155        0.737030        2.474485
    C            -5.488609       -0.972762        3.118566
    H            -4.995718       -2.034332        1.295571
    C            -4.101165        0.943006        3.650953
    H            -2.521743        1.402384        2.239859
    C            -5.170994        0.093623        3.976980
    H            -6.317273       -1.655273        3.365461
    H            -3.828188        1.775555        4.318348
    H            -5.749244        0.254380        4.900551
    C            -2.702929       -2.017658        0.032295
    C            -1.568561       -2.670526        0.549719
    C            -3.662599       -2.766529       -0.677369
    C            -1.375079       -4.042112        0.324761
    H            -0.820776       -2.087635        1.106189
    C            -3.475060       -4.142257       -0.892551
    H            -4.545652       -2.260394       -1.097725
    C            -2.324282       -4.783367       -0.400919
    H            -0.471387       -4.535399        0.716355
    H            -4.227335       -4.713995       -1.458825
    H            -2.170124       -5.859065       -0.579825
    C             3.318311       -1.143968        1.692571
    C             2.610259       -2.231923        2.243798
    C             4.446568       -0.645670        2.368757
    C             3.018343       -2.806399        3.455215
    H             1.729935       -2.618290        1.709354
    C             4.859830       -1.226877        3.581462
    H             5.008419        0.199956        1.946173
    C             4.146882       -2.304633        4.129687
    H             2.451678       -3.650694        3.878524
    H             5.744984       -0.827469        4.101192
    H             4.468034       -2.753924        5.082530
    C             3.393697        0.818140        0.058182
    C             4.122218        1.128056       -1.105232
    C             3.129534        1.841639        0.994623
    C             4.590375        2.435616       -1.324308
    H             4.328571        0.345063       -1.848894
    C             3.609513        3.143051        0.781522
    H             2.530743        1.622357        1.889693
    C             4.344454        3.444120       -0.378207
    H             5.155107        2.663294       -2.241768
    H             3.388413        3.925161        1.523707
    H             4.728360        4.463249       -0.544712
    C             0.322422        2.127516        0.103608
    C            -0.107280        2.540344        1.483442
    C             0.803030        3.154021       -0.840976
    O             0.497341        2.293126        2.512691
    O             1.136217        2.999728       -2.011496
    O            -1.313981        3.174106        1.571965
    O             0.850402        4.379261       -0.227120
    C            -2.119655        3.386665        0.400736
    H            -3.125463        3.657759        0.771593
    H            -1.714172        4.218405       -0.210086
    H            -2.196535        2.462270       -0.205874
    C             1.355764        5.448999       -1.036626
    H             1.358975        6.344423       -0.389331
    H             2.380511        5.214470       -1.388486
    H             0.709426        5.611526       -1.923798
    Fe            0.025427        0.401956       -0.091117

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

94
4'''' singlet
    C            -4.414540       -3.264517        2.606419
    C            -3.033985       -3.249905        2.387452
    C            -2.417136       -2.366926        1.461183
    C            -3.236937       -1.447689        0.752397
    C            -4.635095       -1.495224        0.972024
    C            -5.227066       -2.379497        1.879288
    C            -0.938542       -2.530919        1.331042
    C            -0.118102       -2.359834        2.469143
    C            -0.340043       -3.010777        0.143661
    C             1.268573       -2.508983        2.379773
    C             1.046602       -3.180555        0.058361
    C             1.874611       -2.838007        1.148324
    C             3.346440       -2.631464        0.982420
    C             4.270695       -3.575574        1.471235
    C             3.833799       -1.434058        0.378464
    C             5.655512       -3.364406        1.360275
    C             5.222125       -1.229983        0.283017
    C             6.131912       -2.187387        0.763789
    C            -2.761745       -0.333528       -0.216000
    O            -1.397746       -0.385474       -0.586710
    O             1.749736       -0.313657        0.700778
    C             2.849284       -0.403341       -0.210436
    H            -5.279250       -0.800197        0.414321
    H            -6.319812       -2.375990        2.015343
    H            -4.853765       -3.972145        3.326873
    H            -2.386221       -3.958695        2.926779
    H            -0.576327       -2.024298        3.411546
    H             1.907068       -2.259131        3.240893
    H             1.496492       -3.504179       -0.889572
    H            -0.974071       -3.230793       -0.727454
    H             3.885278       -4.492122        1.945334
    H             6.359862       -4.118473        1.745432
    H             7.214603       -2.005373        0.677121
    H             5.593796       -0.299935       -0.173066
    C             3.436401        1.015423       -0.323015
    C             3.958760        1.524807       -1.525304
    C             3.360828        1.857294        0.805825
    C             4.403671        2.855877       -1.598988
    H             3.995827        0.883429       -2.418763
    C             3.792226        3.189571        0.729677
    H             2.932256        1.450831        1.733505
    C             4.317277        3.693044       -0.474245
    H             4.804815        3.244475       -2.548124
    H             3.705439        3.842800        1.611852
    H             4.655994        4.739440       -0.536089
    C             2.330337       -0.873357       -1.578017
    C             1.129886       -0.294485       -2.043959
    C             2.924058       -1.897478       -2.336938
    C             0.479245       -0.782616       -3.189378
    H             0.786610        0.709771       -1.657911
    C             2.298875       -2.361488       -3.508007
    H             3.862203       -2.356234       -1.990584
    C             1.065016       -1.824636       -3.924129
    H            -0.475849       -0.333957       -3.499615
    H             2.770878       -3.168003       -4.091280
    H             0.569875       -2.210882       -4.828638
    C            -3.510818       -0.550293       -1.559143
    C            -3.009438       -1.525828       -2.444516
    C            -4.666553        0.167316       -1.919552
    C            -3.654135       -1.784603       -3.662764
    H            -2.093470       -2.067755       -2.169343
    C            -5.316021       -0.093603       -3.139840
    H            -5.058363        0.945654       -1.247541
    C            -4.813102       -1.068876       -4.015618
    H            -3.248331       -2.549878       -4.343503
    H            -6.218946        0.477672       -3.407842
    H            -5.319872       -1.269383       -4.972704
    C            -3.038868        1.073634        0.348227
    C            -3.507805        1.321744        1.650035
    C            -2.702982        2.174695       -0.472230
    C            -3.666425        2.641284        2.113108
    H            -3.746487        0.478720        2.313191
    C            -2.858910        3.490138       -0.011208
    H            -2.303991        1.987004       -1.480066
    C            -3.343466        3.729044        1.286039
    H            -4.047026        2.817183        3.132080
    H            -2.585127        4.332694       -0.664425
    H            -3.461287        4.760495        1.652951
    C             0.145776        1.957108        0.297634
    C             0.501406        3.025610       -0.617867
    C            -0.170513        1.885258        1.685990
    O             0.721934        2.867038       -1.819001
    O            -0.352223        0.668348        2.050174
    O             0.559360        4.245842       -0.013031
    O            -0.255596        2.902402        2.534149
    C             0.940477        5.324434       -0.876336
    H             0.942729        6.232148       -0.245463
    H             1.948593        5.143153       -1.302200
    H             0.222151        5.436428       -1.714690
    C            -0.596520        2.559613        3.893103
    H            -0.615945        3.515125        4.446134
    H            -1.590364        2.071780        3.924733
    H             0.161143        1.873776        4.321925
    Fe            0.134804        0.167789        0.122903

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

94
4' triplet
    C            -4.876071       -0.908009        3.361984
    C            -3.594950       -1.462454        3.229226
    C            -2.833401       -1.298056        2.050743
    C            -3.359419       -0.518919        0.980744
    C            -4.656203        0.020337        1.129901
    C            -5.411282       -0.167320        2.297551
    C            -1.465324       -1.883972        1.998673
    C            -0.450783       -1.323188        2.806098
    C            -1.119673       -2.899246        1.087212
    C             0.893315       -1.626602        2.567520
    C             0.228775       -3.200154        0.846177
    C             1.253238       -2.504263        1.521141
    C             2.681512       -2.707456        1.140118
    C             3.251560       -3.967724        1.434230
    C             3.469828       -1.728051        0.467392
    C             4.573426       -4.280965        1.090122
    C             4.799423       -2.065389        0.129710
    C             5.352393       -3.318190        0.432119
    C            -2.606051       -0.298022       -0.359537
    O            -1.199512       -0.349923       -0.194450
    O             1.994287        0.210630        0.886441
    C             2.918295       -0.368052       -0.039450
    H            -5.079681        0.625080        0.315128
    H            -6.416764        0.275237        2.373126
    H            -5.452828       -1.058790        4.287834
    H            -3.160153       -2.056069        4.049067
    H            -0.716586       -0.572607        3.563431
    H             1.683688       -1.122143        3.140440
    H             0.495748       -3.932946        0.068676
    H            -1.906781       -3.387963        0.496231
    H             2.625675       -4.709070        1.955800
    H             4.990881       -5.269297        1.338392
    H             6.394389       -3.536793        0.150911
    H             5.417513       -1.324123       -0.396029
    C             4.075217        0.642095       -0.174078
    C             4.618380        1.042577       -1.408098
    C             4.617728        1.171601        1.015395
    C             5.673666        1.972541       -1.454614
    H             4.218342        0.625591       -2.344215
    C             5.671373        2.094786        0.971587
    H             4.193104        0.850448        1.978238
    C             6.200649        2.503912       -0.267244
    H             6.083089        2.282610       -2.428847
    H             6.083852        2.500580        1.909013
    H             7.024664        3.233600       -0.304547
    C             2.151450       -0.548186       -1.368620
    C             1.574500        0.615020       -1.940482
    C             1.934768       -1.789655       -1.996175
    C             0.750128        0.533292       -3.076714
    H             1.850837        1.599228       -1.538860
    C             1.145314       -1.863479       -3.157203
    H             2.389151       -2.698338       -1.576364
    C             0.533705       -0.712060       -3.686342
    H             0.285685        1.453080       -3.460905
    H             0.987584       -2.839451       -3.642489
    H            -0.112509       -0.790770       -4.573854
    C            -2.999800       -1.454223       -1.313884
    C            -2.000838       -2.223806       -1.934017
    C            -4.350655       -1.732189       -1.602072
    C            -2.341337       -3.255141       -2.825170
    H            -0.952560       -2.002019       -1.705591
    C            -4.692658       -2.760659       -2.493958
    H            -5.148087       -1.141652       -1.128689
    C            -3.688753       -3.529846       -3.109400
    H            -1.542963       -3.847580       -3.300354
    H            -5.753836       -2.963225       -2.708470
    H            -3.958384       -4.338858       -3.806390
    C            -2.906896        1.063419       -1.014020
    C            -3.110068        2.221585       -0.234140
    C            -2.842154        1.197666       -2.415109
    C            -3.268136        3.478442       -0.837855
    H            -3.178169        2.129572        0.856354
    C            -3.002178        2.452896       -3.019542
    H            -2.666583        0.306704       -3.035236
    C            -3.216883        3.597681       -2.234070
    H            -3.411970        4.368088       -0.205877
    H            -2.949503        2.539333       -4.116276
    H            -3.328206        4.583749       -2.710613
    C            -0.088576        2.180948        0.478592
    C             0.364571        3.147662       -0.563984
    C            -0.793056        2.693250        1.664072
    O            -0.203406        3.279057       -1.635177
    O            -0.906915        3.876640        1.967966
    O             1.516959        3.824788       -0.329358
    O            -1.315827        1.674866        2.408279
    C             2.185496        3.654665        0.937373
    H             3.212021        4.037221        0.791786
    H             1.665057        4.236851        1.724128
    H             2.238426        2.581864        1.216672
    C            -2.117978        2.053484        3.534943
    H            -2.630315        1.130678        3.863272
    H            -1.485489        2.466293        4.347913
    H            -2.860300        2.823423        3.241811
    Fe            0.270529        0.429173        0.330950

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

94
4'' triplet
    C            -5.166184        0.031537       -3.079488
    C            -3.946555        0.729193       -3.117838
    C            -3.087760        0.763857       -2.002323
    C            -3.454046        0.066781       -0.811870
    C            -4.655837       -0.663614       -0.806599
    C            -5.512619       -0.678723       -1.921726
    C            -1.744868        1.407806       -2.113439
    C            -0.728895        0.670608       -2.774285
    C            -1.392716        2.601414       -1.458827
    C             0.620075        1.028686       -2.624328
    C            -0.039423        2.953362       -1.303228
    C             0.988243        2.136921       -1.816206
    C             2.427055        2.467862       -1.591471
    C             2.897774        3.664480       -2.178205
    C             3.326986        1.666200       -0.827134
    C             4.230771        4.078678       -2.045957
    C             4.665166        2.098860       -0.712963
    C             5.121421        3.283369       -1.311844
    C            -2.599840        0.213515        0.475658
    O            -1.230789        0.128732        0.184230
    O             2.051833       -0.422934       -0.807858
    C             2.869585        0.427522       -0.011374
    H            -4.933148       -1.229116        0.094230
    H            -6.451440       -1.252873       -1.879320
    H            -5.831450        0.032946       -3.957059
    H            -3.643636        1.266291       -4.030644
    H            -1.001247       -0.230725       -3.340019
    H             1.407039        0.437680       -3.113141
    H             0.225643        3.842580       -0.710971
    H            -2.171466        3.214398       -0.985431
    H             2.187959        4.269476       -2.764422
    H             4.569133        5.013007       -2.520450
    H             6.175255        3.581727       -1.197296
    H             5.367759        1.495110       -0.121905
    C             4.084810       -0.442555        0.382560
    C             4.668661       -0.410674        1.662323
    C             4.628860       -1.296797       -0.598617
    C             5.781147       -1.219452        1.957811
    H             4.251798        0.249717        2.437071
    C             5.741154       -2.099660       -0.305726
    H             4.154421       -1.329699       -1.589703
    C             6.321323       -2.065751        0.976052
    H             6.224588       -1.187987        2.965573
    H             6.157329       -2.761340       -1.082165
    H             7.191615       -2.699597        1.208436
    C             2.117577        0.872180        1.263544
    C             1.461716       -0.121070        2.028811
    C             2.133542        2.196567        1.740910
    C             0.834280        0.207781        3.240438
    H             1.478024       -1.176183        1.710558
    C             1.528742        2.519010        2.969484
    H             2.642419        2.979117        1.159846
    C             0.878690        1.527480        3.723316
    H             0.313200       -0.578157        3.807991
    H             1.565828        3.556934        3.336408
    H             0.393808        1.784975        4.677618
    C            -2.845545        1.632115        1.052490
    C            -1.811003        2.240676        1.783859
    C            -4.053503        2.328873        0.858549
    C            -1.971041        3.531788        2.304316
    H            -0.868417        1.697599        1.913343
    C            -4.216497        3.623415        1.384673
    H            -4.864091        1.873778        0.269961
    C            -3.174667        4.232384        2.104317
    H            -1.142989        3.994474        2.864261
    H            -5.163084        4.161988        1.219361
    H            -3.299897        5.250331        2.505888
    C            -2.953923       -0.822306        1.569881
    C            -2.103956       -1.917599        1.808021
    C            -4.109818       -0.679342        2.367054
    C            -2.409580       -2.864533        2.799303
    H            -1.175449       -2.025320        1.235445
    C            -4.421138       -1.628264        3.354326
    H            -4.766396        0.192616        2.228187
    C            -3.573333       -2.728474        3.573170
    H            -1.720188       -3.707756        2.960675
    H            -5.328125       -1.498035        3.965846
    H            -3.814746       -3.468741        4.352219
    C             0.115281       -2.265992       -0.809587
    C             1.122742       -3.110008       -0.112406
    C            -0.972493       -3.001062       -1.479938
    O             1.189264       -3.204856        1.110103
    O            -1.160600       -4.205634       -1.335343
    O             1.970357       -3.717512       -0.959293
    O            -1.763499       -2.211695       -2.249502
    C             3.002353       -4.507114       -0.335027
    H             3.623988       -4.894849       -1.161432
    H             3.611052       -3.878346        0.344401
    H             2.554421       -5.342008        0.240368
    C            -2.879739       -2.873094       -2.863477
    H            -3.410906       -2.093714       -3.436740
    H            -2.533419       -3.693447       -3.524896
    H            -3.548661       -3.299499       -2.089603
    Fe            0.256273       -0.473738       -0.528196

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

94
4''' triplet
    C             5.191494       -2.259647       -2.681406
    C             3.800999       -2.299653       -2.842845
    C             2.930080       -1.696936       -1.906117
    C             3.472621       -1.026006       -0.779823
    C             4.876292       -1.032197       -0.612743
    C             5.730921       -1.627671       -1.548525
    C             1.458921       -1.862925       -2.090556
    C             0.674440       -0.850625       -2.689646
    C             0.820812       -3.006985       -1.579644
    C            -0.728296       -0.915973       -2.615855
    C            -0.580557       -3.074562       -1.515418
    C            -1.375289       -2.005934       -1.972968
    C            -2.862982       -2.073188       -1.835996
    C            -3.537517       -2.978946       -2.684081
    C            -3.609985       -1.329879       -0.874941
    C            -4.926744       -3.160814       -2.612498
    C            -5.004447       -1.531972       -0.815252
    C            -5.662783       -2.431366       -1.668812
    C             2.627248       -0.352508        0.336693
    O             1.239133       -0.478755        0.102589
    O            -2.066152        0.514468       -0.607031
    C            -2.930145       -0.359212        0.120930
    H             5.306332       -0.565550        0.286163
    H             6.819831       -1.605755       -1.385919
    H             5.849603       -2.733704       -3.426152
    H             3.357524       -2.814518       -3.709730
    H             1.163075        0.034556       -3.119593
    H            -1.342463       -0.118288       -3.058413
    H            -1.068086       -3.946840       -1.054902
    H             1.431940       -3.819619       -1.157396
    H            -2.943620       -3.546104       -3.418396
    H            -5.426887       -3.869350       -3.291148
    H            -6.753970       -2.557838       -1.590867
    H            -5.589576       -0.971483       -0.073029
    C            -3.975765        0.535224        0.817565
    C            -4.467547        0.257772        2.106690
    C            -4.470277        1.656906        0.124190
    C            -5.434830        1.091942        2.694616
    H            -4.090049       -0.615944        2.658742
    C            -5.431785        2.492313        0.710333
    H            -4.087692        1.861018       -0.884667
    C            -5.916930        2.213651        2.000742
    H            -5.806804        0.865617        3.706380
    H            -5.803318        3.370788        0.159229
    H            -6.667353        2.872421        2.465388
    C            -2.106726       -1.109699        1.187769
    C            -1.282537       -0.335075        2.042360
    C            -2.165377       -2.501476        1.376294
    C            -0.517564       -0.951809        3.044252
    H            -1.276570        0.765517        1.964261
    C            -1.408337       -3.114550        2.390999
    H            -2.819142       -3.107550        0.731964
    C            -0.582147       -2.343012        3.224416
    H             0.129573       -0.340045        3.691047
    H            -1.467929       -4.205652        2.530367
    H             0.014748       -2.822772        4.013726
    C             2.924313       -1.161225        1.625457
    C             2.341302       -2.437287        1.749197
    C             3.793588       -0.704938        2.633531
    C             2.634596       -3.250432        2.852262
    H             1.640161       -2.777010        0.974011
    C             4.078711       -1.515763        3.747322
    H             4.250239        0.292665        2.552050
    C             3.504553       -2.792409        3.858712
    H             2.173689       -4.247792        2.931951
    H             4.757251       -1.143980        4.531377
    H             3.733324       -3.429418        4.727640
    C             2.969220        1.135345        0.522718
    C             3.899475        1.841090       -0.261299
    C             2.266024        1.833931        1.529014
    C             4.164292        3.197895       -0.003275
    H             4.418188        1.336168       -1.086860
    C             2.516506        3.191234        1.776971
    H             1.503323        1.307175        2.118521
    C             3.480490        3.875616        1.019874
    H             4.910323        3.728951       -0.615815
    H             1.932918        3.713055        2.549186
    H             3.684396        4.940401        1.213360
    C             0.078758        2.090738       -0.471787
    C            -0.757737        2.938692        0.427409
    C             0.987960        2.699662       -1.462853
    O            -0.637266        2.929612        1.645350
    O             1.511629        2.130551       -2.414632
    O            -1.729941        3.698172       -0.132396
    O             1.148465        4.036436       -1.230719
    C            -1.983243        3.604635       -1.541303
    H            -2.990822        4.033461       -1.697556
    H            -1.243603        4.198113       -2.116797
    H            -1.980409        2.545725       -1.872156
    C             1.966703        4.732799       -2.180809
    H             2.079191        5.760120       -1.790473
    H             2.953168        4.239627       -2.278340
    H             1.478481        4.747338       -3.177822
    Fe           -0.260790        0.315923       -0.382146

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

94
4'''' triplet
    C            -4.911823       -2.325867        2.956115
    C            -3.553243       -2.645976        2.821700
    C            -2.758322       -2.087894        1.796683
    C            -3.346363       -1.160691        0.892118
    C            -4.711870       -0.839597        1.048918
    C            -5.493766       -1.414700        2.061672
    C            -1.302447       -2.412948        1.755193
    C            -0.454485       -1.800891        2.702507
    C            -0.730383       -3.209667        0.744380
    C             0.933664       -1.858861        2.550790
    C             0.664307       -3.267907        0.593739
    C             1.510560       -2.540964        1.455938
    C             2.993918       -2.514261        1.258014
    C             3.726480       -3.630319        1.718170
    C             3.694103       -1.430682        0.650092
    C             5.123371       -3.695534        1.603371
    C             5.098716       -1.507671        0.554559
    C             5.812794       -2.621885        1.022713
    C            -2.570323       -0.546828       -0.302134
    O            -1.191814       -0.434491       -0.017224
    O             1.928281        0.193606        0.897189
    C             2.951530       -0.234152        0.008723
    H            -5.169234       -0.104607        0.369658
    H            -6.556271       -1.140284        2.154317
    H            -5.510441       -2.781265        3.760494
    H            -3.077282       -3.349373        3.523053
    H            -0.892352       -1.184123        3.500431
    H             1.586145       -1.306687        3.242293
    H             1.101481       -3.840482       -0.238408
    H            -1.382913       -3.725024        0.024958
    H             3.170852       -4.459195        2.184694
    H             5.667580       -4.578434        1.973873
    H             6.910016       -2.644705        0.931002
    H             5.647181       -0.673944        0.094154
    C             3.887663        0.971557       -0.212006
    C             4.605114        1.151651       -1.410790
    C             4.024313        1.919854        0.819997
    C             5.455488        2.258691       -1.570824
    H             4.491734        0.422690       -2.227799
    C             4.868742        3.029637        0.657563
    H             3.445808        1.776121        1.744136
    C             5.589229        3.201844       -0.537494
    H             6.010132        2.388807       -2.513593
    H             4.963141        3.767828        1.469898
    H             6.249936        4.073728       -0.666118
    C             2.320786       -0.636604       -1.341165
    C             1.495153        0.319103       -1.971951
    C             2.550778       -1.865992       -1.982726
    C             0.899706        0.053379       -3.213540
    H             1.349396        1.318868       -1.533797
    C             1.973174       -2.125186       -3.240556
    H             3.197905       -2.617529       -1.507523
    C             1.150697       -1.168421       -3.860182
    H             0.247552        0.818274       -3.660377
    H             2.170650       -3.087843       -3.738514
    H             0.697581       -1.379429       -4.841007
    C            -2.735302       -1.505768       -1.504001
    C            -1.601375       -2.036955       -2.141570
    C            -4.015277       -1.868056       -1.971608
    C            -1.742186       -2.925685       -3.221016
    H            -0.607481       -1.753316       -1.776374
    C            -4.156233       -2.746388       -3.056696
    H            -4.913966       -1.464630       -1.482776
    C            -3.017887       -3.285348       -3.683292
    H            -0.840027       -3.336454       -3.699865
    H            -5.163604       -3.017224       -3.410430
    H            -3.128169       -3.983407       -4.528130
    C            -3.035884        0.879914       -0.628554
    C            -3.200582        1.802154        0.429834
    C            -3.148735        1.336106       -1.953343
    C            -3.516243        3.144761        0.167509
    H            -3.102653        1.446887        1.466482
    C            -3.460208        2.679843       -2.216816
    H            -2.986441        0.633997       -2.783631
    C            -3.653301        3.585165       -1.159024
    H            -3.631401        3.851415        1.002745
    H            -3.547087        3.023182       -3.259376
    H            -3.904679        4.636736       -1.368474
    C            -0.244581        2.187351        0.541486
    C            -0.307137        3.159372       -0.557689
    C            -0.551351        2.351396        1.961679
    O            -0.175638        2.875912       -1.746791
    O            -0.456944        1.350706        2.700043
    O            -0.497452        4.438685       -0.134567
    O            -0.941958        3.552646        2.426090
    C            -0.530866        5.419238       -1.179270
    H            -0.691464        6.390915       -0.677613
    H             0.423583        5.426222       -1.745161
    H            -1.354361        5.205965       -1.890416
    C            -1.236668        3.602002        3.833145
    H            -1.498750        4.653392        4.048684
    H            -2.085049        2.931335        4.080341
    H            -0.357591        3.287717        4.431310
    Fe            0.219004        0.450363        0.477184

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

94
4' quintet
    C            -4.582340       -2.220671        3.008768
    C            -3.186710       -2.101043        3.044010
    C            -2.445797       -1.646172        1.927202
    C            -3.142077       -1.262293        0.748867
    C            -4.543941       -1.432791        0.716467
    C            -5.263917       -1.899122        1.824324
    C            -0.957127       -1.664777        2.067262
    C            -0.279740       -0.698440        2.853534
    C            -0.200279       -2.692100        1.469018
    C             1.121899       -0.706251        2.938565
    C             1.200404       -2.673314        1.524201
    C             1.879217       -1.645074        2.208306
    C             3.358824       -1.478392        2.090184
    C             4.202242       -2.078345        3.047830
    C             3.931473       -0.712501        1.035004
    C             5.597365       -1.938963        2.979906
    C             5.332831       -0.575456        0.986200
    C             6.162623       -1.182711        1.942565
    C            -2.457373       -0.683864       -0.513773
    O            -1.075111       -0.488568       -0.310315
    O             1.858364        0.393675        0.493900
    C             3.049888       -0.091698       -0.080432
    H            -5.088667       -1.190633       -0.206960
    H            -6.357328       -2.010719        1.758303
    H            -5.129976       -2.583165        3.892556
    H            -2.631209       -2.385000        3.951820
    H            -0.861690        0.076327        3.369523
    H             1.642161        0.083647        3.501297
    H             1.778772       -3.434891        0.981085
    H            -0.720390       -3.482707        0.908421
    H             3.741671       -2.663724        3.859379
    H             6.237616       -2.416164        3.738302
    H             7.254607       -1.056835        1.875281
    H             5.782882        0.021308        0.179891
    C             3.766359        1.106833       -0.737671
    C             4.519979        0.969535       -1.918161
    C             3.674076        2.370117       -0.122861
    C             5.178817        2.080936       -2.473049
    H             4.586321       -0.012366       -2.410753
    C             4.327395        3.479743       -0.678387
    H             3.069385        2.471157        0.789993
    C             5.083603        3.338954       -1.856013
    H             5.762922        1.961736       -3.399330
    H             4.240992        4.464783       -0.192954
    H             5.592299        4.211314       -2.295726
    C             2.675051       -1.141449       -1.147805
    C             1.731285       -0.770111       -2.129925
    C             3.232421       -2.431441       -1.186062
    C             1.336614       -1.682858       -3.116664
    H             1.317265        0.249748       -2.124814
    C             2.838284       -3.347499       -2.179820
    H             3.980586       -2.724617       -0.434740
    C             1.887292       -2.977865       -3.143683
    H             0.589143       -1.385474       -3.867860
    H             3.281163       -4.356015       -2.197104
    H             1.577016       -3.693929       -3.920733
    C            -2.584854       -1.735303       -1.644151
    C            -1.566362       -2.690100       -1.818629
    C            -3.709478       -1.767186       -2.492271
    C            -1.685048       -3.682459       -2.804910
    H            -0.664981       -2.627067       -1.195033
    C            -3.829822       -2.762587       -3.475772
    H            -4.486344       -0.992814       -2.399731
    C            -2.820338       -3.728596       -3.631585
    H            -0.874821       -4.417397       -2.931552
    H            -4.713787       -2.774941       -4.132828
    H            -2.913391       -4.506865       -4.405351
    C            -3.030323        0.670806       -0.984746
    C            -4.029634        1.401094       -0.320912
    C            -2.410173        1.242006       -2.118156
    C            -4.384098        2.689372       -0.759892
    H            -4.521302        0.978530        0.564591
    C            -2.758081        2.526138       -2.554042
    H            -1.621684        0.678075       -2.637079
    C            -3.744993        3.259621       -1.870351
    H            -5.150814        3.257089       -0.210926
    H            -2.242427        2.964238       -3.422243
    H            -4.011236        4.275070       -2.202646
    C            -0.777327        2.329336        0.758683
    C            -0.216249        3.000669       -0.374724
    C            -1.928843        2.589831        1.594997
    O             0.405127        2.211444       -1.163782
    O            -2.503033        3.670183        1.749028
    O            -0.201478        4.291305       -0.704590
    O            -2.335491        1.468346        2.264092
    C            -0.522166        5.317384        0.255997
    H            -0.480895        6.268678       -0.304798
    H            -1.519031        5.149508        0.703817
    H             0.245243        5.327165        1.058811
    C            -3.492110        1.611032        3.096674
    H            -3.800541        0.582179        3.358098
    H            -3.248536        2.189406        4.012376
    H            -4.304359        2.139097        2.558798
    Fe            0.086303        0.680898        0.357672

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

94
4'' quintet
    C            -5.253873       -0.863468       -2.995695
    C            -3.887603       -0.599311       -3.184280
    C            -3.077575       -0.131082       -2.129822
    C            -3.648995        0.055192       -0.837280
    C            -5.015758       -0.231063       -0.662094
    C            -5.817776       -0.679779       -1.725401
    C            -1.608907        0.005198       -2.372229
    C            -0.873964       -1.199414       -2.487233
    C            -0.902291        1.230595       -2.424983
    C             0.535955       -1.181724       -2.488306
    C             0.503860        1.250032       -2.412093
    C             1.240846        0.046090       -2.368223
    C             2.728010       -0.037815       -2.243180
    C             3.427366       -0.387273       -3.421111
    C             3.440029        0.099693       -1.018747
    C             4.814906       -0.582394       -3.425591
    C             4.834002       -0.118085       -1.043821
    C             5.520817       -0.447385       -2.221565
    C            -2.792157        0.593013        0.340613
    O            -1.626866       -0.174205        0.482643
    O             1.419780        0.141935        0.379629
    C             2.761374        0.536584        0.309539
    H            -5.462459       -0.101008        0.333665
    H            -6.884858       -0.890010       -1.552603
    H            -5.869186       -1.216586       -3.837793
    H            -3.425958       -0.756289       -4.172131
    H            -1.411505       -2.157393       -2.489001
    H             1.103426       -2.121433       -2.525905
    H             1.032952        2.212817       -2.362870
    H            -1.456093        2.178687       -2.416105
    H             2.851185       -0.505752       -4.352511
    H             5.334883       -0.845715       -4.359637
    H             6.609815       -0.607487       -2.189488
    H             5.401258       -0.041164       -0.107158
    C             3.505277       -0.054489        1.532501
    C             4.672211        0.547333        2.049470
    C             3.007202       -1.211965        2.155665
    C             5.352092       -0.029238        3.135005
    H             5.043554        1.485844        1.609182
    C             3.684754       -1.790658        3.241607
    H             2.062310       -1.640802        1.802203
    C             4.866443       -1.207572        3.728844
    H             6.262537        0.452582        3.525295
    H             3.275639       -2.700304        3.708125
    H             5.398711       -1.658560        4.581037
    C             2.763412        2.081396        0.430994
    C             2.269220        2.640301        1.629926
    C             3.233096        2.939674       -0.578312
    C             2.272320        4.027671        1.825058
    H             1.897707        1.968283        2.418312
    C             3.224707        4.335370       -0.388783
    H             3.627906        2.518907       -1.514786
    C             2.754663        4.882963        0.814493
    H             1.892512        4.447586        2.769615
    H             3.600672        4.994788       -1.186921
    H             2.759396        5.973523        0.967398
    C            -2.422713        2.062397        0.043549
    C            -1.171659        2.563398        0.447935
    C            -3.303805        2.904378       -0.666154
    C            -0.789898        3.870622        0.108766
    H            -0.469915        1.906218        0.980641
    C            -2.928584        4.219175       -0.990237
    H            -4.277575        2.516809       -1.001929
    C            -1.663040        4.701607       -0.614361
    H             0.206077        4.232675        0.400339
    H            -3.623026        4.861420       -1.554813
    H            -1.355084        5.723361       -0.887006
    C            -3.550730        0.490564        1.684350
    C            -3.395800       -0.673998        2.463278
    C            -4.408913        1.508602        2.143701
    C            -4.103079       -0.827359        3.666373
    H            -2.697607       -1.454120        2.131048
    C            -5.118627        1.354198        3.347211
    H            -4.522042        2.434073        1.560099
    C            -4.971984        0.184256        4.111164
    H            -3.965785       -1.743709        4.261782
    H            -5.784791        2.160688        3.692588
    H            -5.524818        0.066039        5.056425
    C            -0.016255       -2.636814        0.302590
    C             1.225250       -3.405917        0.278121
    C            -1.314095       -3.282816        0.546463
    O             1.438255       -4.444014        0.892987
    O            -1.560453       -3.999403        1.506519
    O             2.173524       -2.800390       -0.511546
    O            -2.239716       -2.962497       -0.405494
    C             3.471596       -3.411007       -0.519778
    H             4.047161       -2.879674       -1.298857
    H             3.963219       -3.281334        0.466490
    H             3.398378       -4.493829       -0.746027
    C            -3.578041       -3.426566       -0.169654
    H            -4.166954       -3.095681       -1.043764
    H            -3.602356       -4.530539       -0.068325
    H            -3.991153       -2.971158        0.753145
    Fe           -0.041309       -0.800455       -0.069130

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

94
4''' quintet
    C             4.899072       -2.445779       -2.978873
    C             3.569348       -2.048948       -3.165641
    C             2.830182       -1.433291       -2.128770
    C             3.430383       -1.244034       -0.855551
    C             4.770909       -1.657324       -0.686939
    C             5.505320       -2.238271       -1.728788
    C             1.422504       -1.036807       -2.406448
    C             1.047441        0.325408       -2.455347
    C             0.423872       -2.017929       -2.551816
    C            -0.321335        0.682938       -2.469739
    C            -0.934490       -1.666416       -2.555931
    C            -1.333353       -0.319317       -2.430484
    C            -2.765634        0.079727       -2.276324
    C            -3.389301        0.724954       -3.364971
    C            -3.497168       -0.116666       -1.065385
    C            -4.725090        1.151339       -3.296279
    C            -4.838317        0.311084       -1.019443
    C            -5.453835        0.932986       -2.118788
    C             2.710191       -0.621488        0.375718
    O             1.301556       -0.683790        0.249158
    O            -1.661944        0.063112        0.460778
    C            -2.811105       -0.707454        0.200431
    H             5.244392       -1.527977        0.297446
    H             6.549581       -2.542631       -1.557089
    H             5.458316       -2.914380       -3.803546
    H             3.077336       -2.198012       -4.139990
    H             1.800408        1.126276       -2.411586
    H            -0.598662        1.746832       -2.524836
    H            -1.697356       -2.453800       -2.602617
    H             0.709156       -3.080782       -2.563635
    H            -2.805931        0.881537       -4.286291
    H            -5.191399        1.647109       -4.161889
    H            -6.504560        1.254432       -2.045078
    H            -5.408781        0.166049       -0.091250
    C            -3.726514       -0.576120        1.444464
    C            -4.565232       -1.618984        1.884009
    C            -3.732590        0.644462        2.150616
    C            -5.405499       -1.439686        2.997120
    H            -4.561762       -2.585698        1.360599
    C            -4.568212        0.821176        3.263900
    H            -3.076465        1.462485        1.827412
    C            -5.411517       -0.219244        3.691585
    H            -6.052547       -2.267942        3.327085
    H            -4.552308        1.781536        3.802971
    H            -6.064927       -0.081952        4.567671
    C            -2.454716       -2.187045       -0.013790
    C            -1.288248       -2.715097        0.567423
    C            -3.301341       -3.034434       -0.757275
    C            -0.958641       -4.066845        0.379555
    H            -0.619643       -2.053511        1.135805
    C            -2.972854       -4.388142       -0.940456
    H            -4.211459       -2.622058       -1.220397
    C            -1.793437       -4.907260       -0.377842
    H            -0.038230       -4.469773        0.830347
    H            -3.637169       -5.037709       -1.532172
    H            -1.527938       -5.965797       -0.526085
    C             3.046946       -1.506991        1.600997
    C             2.414377       -2.764333        1.680552
    C             3.958535       -1.135075        2.605128
    C             2.677831       -3.630348        2.749944
    H             1.708523       -3.044805        0.885453
    C             4.226388       -2.005479        3.678616
    H             4.462935       -0.158816        2.553305
    C             3.585797       -3.251776        3.757067
    H             2.172460       -4.608042        2.802206
    H             4.939552       -1.700329        4.460694
    H             3.792089       -3.928964        4.600766
    C             3.154132        0.836873        0.597144
    C             4.055828        1.508522       -0.246123
    C             2.589628        1.541253        1.685748
    C             4.412438        2.846353        0.008526
    H             4.488435        0.986150       -1.111234
    C             2.942296        2.873721        1.941840
    H             1.865959        1.039123        2.344795
    C             3.867568        3.527165        1.107995
    H             5.120237        3.355722       -0.664131
    H             2.467320        3.402727        2.780639
    H             4.155204        4.570240        1.313893
    C             0.078589        2.461853        0.242642
    C            -0.764266        2.966405        1.349168
    C             0.888908        3.442428       -0.505615
    O            -0.345609        2.983171        2.497273
    O             1.454106        3.230247       -1.576301
    O            -2.039073        3.354787        1.084611
    O             0.895066        4.672686        0.085142
    C            -2.493017        3.316018       -0.278789
    H            -3.556258        3.616352       -0.255301
    H            -1.925151        4.030254       -0.911485
    H            -2.413166        2.292028       -0.694122
    C             1.661176        5.677172       -0.593057
    H             1.600792        6.582886        0.036787
    H             2.713518        5.348138       -0.707718
    H             1.244158        5.874685       -1.602186
    Fe            0.002186        0.580354       -0.079649

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

94
4'''' quintet
    C            -4.702320       -2.154750        2.893408
    C            -3.308030       -2.099860        3.006242
    C            -2.492489       -1.692354        1.926969
    C            -3.100175       -1.304210        0.705078
    C            -4.506321       -1.384582        0.602631
    C            -5.304253       -1.799990        1.675754
    C            -1.014086       -1.698324        2.140232
    C            -0.388728       -0.607916        2.806095
    C            -0.216677       -2.762124        1.685485
    C             1.015119       -0.551258        2.896131
    C             1.185580       -2.674127        1.738420
    C             1.817529       -1.542303        2.286244
    C             3.295476       -1.350316        2.175097
    C             4.129279       -1.962270        3.134524
    C             3.880910       -0.575249        1.131929
    C             5.524614       -1.819925        3.089382
    C             5.283333       -0.435492        1.108276
    C             6.101740       -1.048820        2.070222
    C            -2.307927       -0.854103       -0.547406
    O            -0.948963       -0.578883       -0.263800
    O             1.844249        0.578652        0.546228
    C             3.023755        0.046399       -0.004143
    H            -4.991438       -1.101081       -0.342150
    H            -6.398372       -1.842237        1.558744
    H            -5.314916       -2.475762        3.750137
    H            -2.817512       -2.380665        3.951387
    H            -1.029914        0.182436        3.229187
    H             1.499786        0.312502        3.376072
    H             1.800579       -3.470222        1.292220
    H            -0.698413       -3.633246        1.217486
    H             3.658248       -2.557169        3.933079
    H             6.154576       -2.305104        3.851278
    H             7.194011       -0.917783        2.019544
    H             5.745862        0.166531        0.313476
    C             3.772700        1.215863       -0.682727
    C             4.572421        1.025050       -1.825684
    C             3.655774        2.506744       -0.133194
    C             5.253998        2.109349       -2.405383
    H             4.656628        0.021304       -2.269299
    C             4.332718        3.590255       -0.714101
    H             3.014593        2.649531        0.748260
    C             5.135741        3.395371       -1.852273
    H             5.875142        1.947069       -3.300520
    H             4.231298        4.596037       -0.275893
    H             5.664646        4.246069       -2.310386
    C             2.637696       -1.003577       -1.065761
    C             1.732917       -0.606683       -2.075111
    C             3.168410       -2.304481       -1.091516
    C             1.372312       -1.498333       -3.092577
    H             1.319551        0.413347       -2.060612
    C             2.804817       -3.200028       -2.115888
    H             3.881089       -2.618089       -0.314286
    C             1.911250       -2.798073       -3.120260
    H             0.660210       -1.181731       -3.870192
    H             3.230786       -4.215897       -2.127520
    H             1.626542       -3.495806       -3.922772
    C            -2.312282       -2.045333       -1.535895
    C            -1.209612       -2.916826       -1.581277
    C            -3.420114       -2.297613       -2.370360
    C            -1.228982       -4.044307       -2.419149
    H            -0.325800       -2.687177       -0.972649
    C            -3.437123       -3.421299       -3.211107
    H            -4.270590       -1.599574       -2.378380
    C            -2.343955       -4.306080       -3.231646
    H            -0.355501       -4.714213       -2.441187
    H            -4.309104       -3.603497       -3.858996
    H            -2.358625       -5.189656       -3.889090
    C            -2.864366        0.422967       -1.204486
    C            -3.676764        1.344303       -0.516851
    C            -2.390975        0.757277       -2.490191
    C            -4.020833        2.571760       -1.108518
    H            -4.028791        1.106109        0.496042
    C            -2.736606        1.979473       -3.083474
    H            -1.730897        0.052280       -3.016852
    C            -3.555079        2.892292       -2.393205
    H            -4.643391        3.287484       -0.550750
    H            -2.357464        2.224746       -4.088103
    H            -3.825093        3.854921       -2.855381
    C            -1.031791        2.158395        0.966841
    C            -0.643156        2.910972       -0.191929
    C            -2.123613        2.366031        1.899726
    O             0.110171        2.305901       -1.016108
    O            -2.586508        1.528890        2.678213
    O            -1.010586        4.181373       -0.386098
    O            -2.609236        3.645896        1.855236
    C            -0.495891        4.798137       -1.581720
    H            -0.817441        5.853978       -1.534567
    H             0.609562        4.723583       -1.618884
    H            -0.918396        4.303838       -2.479476
    C            -3.667009        3.920424        2.779421
    H            -3.892557        4.997401        2.671071
    H            -4.567461        3.313789        2.545967
    H            -3.362072        3.689565        3.821017
    Fe            0.044001        0.663423        0.536922

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

94
4' septet
    C            -5.010586       -0.731580        2.961385
    C            -3.633692       -0.907506        3.148847
    C            -2.740608       -0.976715        2.054794
    C            -3.242540       -0.842151        0.733345
    C            -4.635054       -0.675990        0.564771
    C            -5.513499       -0.619964        1.654463
    C            -1.287445       -1.151364        2.343223
    C            -0.530542       -0.033560        2.782832
    C            -0.629781       -2.376186        2.134835
    C             0.870278       -0.118468        2.861471
    C             0.772081       -2.445641        2.191095
    C             1.541152       -1.301963        2.482457
    C             3.029517       -1.309389        2.370692
    C             3.770340       -1.924230        3.402508
    C             3.714542       -0.723151        1.265558
    C             5.172617       -1.959375        3.377766
    C             5.124362       -0.760453        1.266013
    C             5.850753       -1.366189        2.303696
    C            -2.345006       -0.867647       -0.535199
    O            -0.977947       -0.734578       -0.233112
    O             1.888225        0.673555        0.456937
    C             2.959338       -0.146212        0.035950
    H            -5.039713       -0.560008       -0.450786
    H            -6.592141       -0.482628        1.480346
    H            -5.687341       -0.686074        3.828920
    H            -3.219523       -1.004714        4.164977
    H            -1.049116        0.906432        3.019691
    H             1.459581        0.763486        3.151922
    H             1.283395       -3.386321        1.936380
    H            -1.216011       -3.258509        1.838924
    H             3.219318       -2.373423        4.244105
    H             5.728778       -2.441315        4.197030
    H             6.951380       -1.372841        2.265704
    H             5.669005       -0.309485        0.425042
    C             3.893006        0.757317       -0.802734
    C             4.657251        0.253229       -1.872996
    C             3.989394        2.123122       -0.475301
    C             5.512091        1.100997       -2.597975
    H             4.578958       -0.810720       -2.143462
    C             4.838525        2.971686       -1.202553
    H             3.376356        2.508588        0.351884
    C             5.604719        2.463336       -2.266128
    H             6.103175        0.694012       -3.433705
    H             4.899123        4.040071       -0.940661
    H             6.268018        3.129407       -2.840213
    C             2.409608       -1.275667       -0.863499
    C             1.630502       -0.898336       -1.979919
    C             2.677122       -2.638783       -0.647978
    C             1.127457       -1.867755       -2.856280
    H             1.431077        0.168074       -2.168986
    C             2.170248       -3.612492       -1.529470
    H             3.299738       -2.943830        0.205815
    C             1.396319       -3.230241       -2.635967
    H             0.521352       -1.557801       -3.721351
    H             2.389150       -4.676876       -1.348262
    H             0.995405       -3.990625       -3.323377
    C            -2.542733       -2.236576       -1.224479
    C            -1.553115       -3.224542       -1.078423
    C            -3.691024       -2.526741       -1.988572
    C            -1.722324       -4.493689       -1.656594
    H            -0.635764       -2.969555       -0.532198
    C            -3.858897       -3.792903       -2.571039
    H            -4.452697       -1.749940       -2.153812
    C            -2.877870       -4.786240       -2.399320
    H            -0.934620       -5.253927       -1.533921
    H            -4.759435       -4.002577       -3.169769
    H            -3.010379       -5.780114       -2.855304
    C            -2.650738        0.309445       -1.485927
    C            -3.175213        1.529106       -1.014838
    C            -2.182010        0.240479       -2.812784
    C            -3.241691        2.656685       -1.854583
    H            -3.543592        1.592883        0.017719
    C            -2.243651        1.363213       -3.650439
    H            -1.745376       -0.701411       -3.176141
    C            -2.774667        2.576462       -3.173875
    H            -3.631306        3.603181       -1.451444
    H            -1.861917        1.296317       -4.681298
    H            -2.810671        3.460335       -3.829446
    C            -0.714800        2.621978        0.512005
    C            -0.087661        3.066777       -0.721248
    C            -1.850436        3.260906        1.162885
    O             0.194174        2.120901       -1.509519
    O            -2.455700        4.275737        0.805329
    O             0.295905        4.294421       -1.070997
    O            -2.272792        2.531091        2.245776
    C             0.164515        5.379288       -0.132172
    H             0.731829        6.220812       -0.569354
    H            -0.900282        5.641923        0.010990
    H             0.609343        5.098972        0.845933
    C            -3.487663        2.973418        2.861109
    H            -3.702886        2.242904        3.661573
    H            -3.377293        3.996919        3.275307
    H            -4.316237        2.982473        2.123132
    Fe            0.064672        0.681631        0.272090

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

94
4'' septet
    C            -5.333433       -1.613061       -2.098256
    C            -4.062641       -1.306450       -2.609971
    C            -3.123363       -0.582894       -1.848351
    C            -3.457486       -0.175726       -0.525143
    C            -4.723717       -0.522028       -0.014670
    C            -5.661300       -1.223317       -0.790446
    C            -1.740468       -0.359095       -2.365443
    C            -0.822274       -1.436956       -2.270327
    C            -1.253546        0.904532       -2.749270
    C             0.565788       -1.200991       -2.354140
    C             0.130523        1.140198       -2.829748
    C             1.056451        0.116797       -2.544180
    C             2.533548        0.353633       -2.528938
    C             3.170897        0.389477       -3.788591
    C             3.314046        0.495007       -1.341961
    C             4.560205        0.538828       -3.908568
    C             4.711758        0.621347       -1.487413
    C             5.334274        0.643077       -2.745449
    C            -2.520911        0.722712        0.321915
    O            -1.156647        0.463076        0.083054
    O             1.786002       -0.510779        0.237868
    C             2.673813        0.570348        0.073649
    H            -4.974322       -0.242137        1.019908
    H            -6.645760       -1.472773       -0.364618
    H            -6.057512       -2.167904       -2.714787
    H            -3.781064       -1.629380       -3.624647
    H            -1.202507       -2.448268       -2.064703
    H             1.270467       -2.036429       -2.221206
    H             0.499351        2.155517       -3.039594
    H            -1.957946        1.738563       -2.877113
    H             2.547611        0.281468       -4.690513
    H             5.030540        0.561224       -4.903953
    H             6.429033        0.744269       -2.808451
    H             5.332533        0.713206       -0.586305
    C             3.747410        0.449944        1.185898
    C             4.517652        1.565485        1.577579
    C             3.957437       -0.785438        1.825666
    C             5.502845        1.438986        2.569485
    H             4.340372        2.543969        1.105330
    C             4.938466       -0.907749        2.825643
    H             3.330652       -1.649465        1.566261
    C             5.719410        0.198841        3.196499
    H             6.097305        2.319035        2.862122
    H             5.081567       -1.880439        3.322263
    H             6.486123        0.101255        3.981325
    C             1.944844        1.909606        0.309266
    C             1.181779        2.037769        1.489933
    C             2.121013        3.034760       -0.515098
    C             0.625857        3.271012        1.850361
    H             1.047409        1.162127        2.142756
    C             1.569009        4.278054       -0.148974
    H             2.720543        2.947799       -1.433777
    C             0.830684        4.401764        1.038004
    H             0.029455        3.349820        2.772090
    H             1.727286        5.155274       -0.796350
    H             0.399192        5.373225        1.324129
    C            -2.823185        2.185553       -0.074458
    C            -1.771288        3.034609       -0.458408
    C            -4.139972        2.690031       -0.062324
    C            -2.030440        4.362459       -0.837988
    H            -0.750243        2.635188       -0.463202
    C            -4.397916        4.019880       -0.429529
    H            -4.976565        2.038322        0.229686
    C            -3.342771        4.861319       -0.826297
    H            -1.191723        5.008746       -1.139384
    H            -5.432172        4.398416       -0.413670
    H            -3.545930        5.901854       -1.124984
    C            -2.665473        0.486276        1.839103
    C            -2.511103       -0.835266        2.316742
    C            -2.755547        1.544769        2.759642
    C            -2.445045       -1.088973        3.694547
    H            -2.447108       -1.666268        1.595800
    C            -2.697555        1.286852        4.141790
    H            -2.859902        2.576704        2.394011
    C            -2.537825       -0.026700        4.613126
    H            -2.317175       -2.122654        4.052392
    H            -2.769785        2.123562        4.854674
    H            -2.483218       -0.223986        5.695192
    C             0.034304       -2.961755        0.411694
    C             1.411082       -3.458937        0.541643
    C            -1.066122       -3.906270        0.431145
    O             2.000471       -3.545877        1.613202
    O            -1.014995       -5.114203        0.653439
    O             2.001045       -3.708091       -0.657594
    O            -2.260050       -3.269650        0.129945
    C             3.412414       -3.990948       -0.614566
    H             3.692289       -4.296891       -1.638693
    H             3.974443       -3.079984       -0.322444
    H             3.632026       -4.800497        0.109005
    C            -3.417218       -4.112198        0.091632
    H            -4.260182       -3.451406       -0.177481
    H            -3.293861       -4.915408       -0.664174
    H            -3.590628       -4.591706        1.077393
    Fe            0.016667       -0.924031        0.133372

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

94
4''' septet
    C             5.222514       -1.744920       -3.062116
    C             3.862363       -1.468400       -3.253527
    C             3.036018       -1.061959       -2.181673
    C             3.583903       -0.962740       -0.874564
    C             4.954590       -1.252420       -0.700175
    C             5.772335       -1.626946       -1.775140
    C             1.599088       -0.773358       -2.449811
    C             1.111505        0.551842       -2.394615
    C             0.684045       -1.822769       -2.658789
    C            -0.280879        0.791412       -2.386142
    C            -0.699544       -1.587411       -2.637858
    C            -1.207474       -0.288233       -2.427244
    C            -2.669485       -0.006336       -2.285978
    C            -3.318829        0.630050       -3.364985
    C            -3.409127       -0.298354       -1.100836
    C            -4.683408        0.955189       -3.309944
    C            -4.778412        0.028123       -1.066727
    C            -5.416903        0.642934       -2.156693
    C             2.762290       -0.556010        0.379169
    O             1.375626       -0.757626        0.177419
    O            -1.609036       -0.073597        0.449404
    C            -2.708953       -0.901589        0.147728
    H             5.384965       -1.193849        0.310648
    H             6.838398       -1.841342       -1.601715
    H             5.849522       -2.052228       -3.913506
    H             3.414554       -1.551861       -4.256473
    H             1.788190        1.412214       -2.280052
    H            -0.643980        1.829675       -2.348375
    H            -1.395153       -2.431043       -2.735974
    H             1.057137       -2.854996       -2.740987
    H            -2.731119        0.863901       -4.266890
    H            -5.168102        1.447210       -4.167555
    H            -6.489456        0.884757       -2.094777
    H            -5.353187       -0.193391       -0.156417
    C            -3.636385       -0.871590        1.386761
    C            -4.341553       -2.004917        1.835051
    C            -3.784681        0.345658        2.084490
    C            -5.190683       -1.920470        2.953130
    H            -4.226466       -2.966050        1.313935
    C            -4.628116        0.426835        3.202370
    H            -3.239844        1.238448        1.750685
    C            -5.337158       -0.705506        3.641389
    H            -5.733405       -2.817569        3.291049
    H            -4.723966        1.385700        3.735557
    H            -5.996762       -0.642198        4.521330
    C            -2.261201       -2.345194       -0.132312
    C            -1.081066       -2.840539        0.450041
    C            -3.043288       -3.197373       -0.938328
    C            -0.673838       -4.161239        0.203089
    H            -0.461448       -2.179377        1.070739
    C            -2.636991       -4.520044       -1.181707
    H            -3.967293       -2.812864       -1.397370
    C            -1.443950       -5.004311       -0.616869
    H             0.255421       -4.536257        0.659435
    H            -3.252452       -5.172743       -1.820873
    H            -1.118322       -6.038287       -0.811395
    C             3.162086       -1.492933        1.540642
    C             2.693400       -2.821436        1.491525
    C             3.973273       -1.089433        2.615883
    C             3.024243       -3.730905        2.504928
    H             2.060063       -3.123063        0.644205
    C             4.308842       -2.003413        3.632505
    H             4.344480       -0.054637        2.664053
    C             3.834012       -3.323318        3.582173
    H             2.649260       -4.765827        2.457987
    H             4.942497       -1.675483        4.471640
    H             4.092387       -4.035620        4.381377
    C             2.976897        0.923855        0.743768
    C             3.840554        1.786225        0.048824
    C             2.199532        1.447623        1.806659
    C             3.949035        3.137914        0.424381
    H             4.431351        1.402872       -0.795236
    C             2.308535        2.798609        2.182183
    H             1.537537        0.779792        2.383054
    C             3.193885        3.643702        1.495721
    H             4.625041        3.801674       -0.136691
    H             1.662531        3.181533        2.984392
    H             3.280241        4.702333        1.785093
    C            -0.165639        2.564070        0.322448
    C            -1.106539        2.895939        1.405876
    C             0.555411        3.594889       -0.393009
    O            -0.812984        2.804518        2.591602
    O             1.278043        3.431646       -1.383359
    O            -2.388711        3.232758        1.075741
    O             0.339975        4.852082        0.129924
    C            -2.751163        3.266021       -0.312344
    H            -3.838599        3.464127       -0.339636
    H            -2.215610        4.076516       -0.848951
    H            -2.550303        2.291123       -0.800532
    C             1.034965        5.913975       -0.529368
    H             0.756607        6.841043        0.004798
    H             2.132589        5.755611       -0.482807
    H             0.744479        5.980300       -1.598778
    Fe            0.056406        0.535263        0.057665

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

94
4'''' septet
    C            -4.999645       -1.110606        3.105326
    C            -3.611910       -1.232236        3.246829
    C            -2.744643       -1.153105        2.132114
    C            -3.288726       -0.933862        0.839967
    C            -4.690597       -0.811667        0.717961
    C            -5.541324       -0.897315        1.826589
    C            -1.276077       -1.260883        2.375135
    C            -0.555444       -0.109360        2.786325
    C            -0.572119       -2.457155        2.154295
    C             0.850861       -0.134712        2.835597
    C             0.832375       -2.471450        2.186862
    C             1.562376       -1.298029        2.461176
    C             3.052899       -1.270861        2.346003
    C             3.808294       -1.790843        3.418324
    C             3.727557       -0.756136        1.199998
    C             5.211246       -1.803861        3.389254
    C             5.136989       -0.770891        1.192918
    C             5.876936       -1.286210        2.269293
    C            -2.439190       -0.838616       -0.459231
    O            -1.056172       -0.796395       -0.211381
    O             1.886981        0.573968        0.371091
    C             2.950175       -0.253134       -0.044149
    H            -5.125241       -0.628625       -0.275252
    H            -6.629158       -0.793187        1.690664
    H            -5.654489       -1.178994        3.987921
    H            -3.167406       -1.394164        4.241500
    H            -1.083685        0.817960        3.055473
    H             1.396639        0.779864        3.109507
    H             1.374832       -3.393826        1.931062
    H            -1.127771       -3.364084        1.873122
    H             3.268938       -2.185392        4.294105
    H             5.777903       -2.211505        4.241017
    H             6.977414       -1.279354        2.227182
    H             5.668982       -0.371481        0.318059
    C             3.849107        0.618103       -0.951284
    C             4.596941        0.070011       -2.011020
    C             3.916962        2.003528       -0.707610
    C             5.407875        0.894257       -2.810349
    H             4.537637       -1.009797       -2.216321
    C             4.722663        2.828089       -1.508944
    H             3.317500        2.421309        0.114017
    C             5.472077        2.276121       -2.563439
    H             5.986831        0.452966       -3.637137
    H             4.766781        3.910677       -1.308243
    H             6.102542        2.922647       -3.194218
    C             2.382391       -1.425890       -0.871741
    C             1.518563       -1.109503       -1.943500
    C             2.702408       -2.772112       -0.626282
    C             0.972254       -2.123434       -2.739709
    H             1.280844       -0.055341       -2.155932
    C             2.156532       -3.790947       -1.429993
    H             3.389462       -3.027112        0.194216
    C             1.290106       -3.469787       -2.486490
    H             0.286912       -1.864278       -3.561195
    H             2.414999       -4.842316       -1.226328
    H             0.856116       -4.265306       -3.111380
    C            -2.723597       -2.121664       -1.272931
    C            -1.834845       -3.205360       -1.149932
    C            -3.854425       -2.256918       -2.103237
    C            -2.084398       -4.412234       -1.822853
    H            -0.931153       -3.074058       -0.539953
    C            -4.101651       -3.461589       -2.781755
    H            -4.539786       -1.407009       -2.242050
    C            -3.220479       -4.547743       -2.638486
    H            -1.377278       -5.249917       -1.714541
    H            -4.986582       -3.549137       -3.431907
    H            -3.415282       -5.492931       -3.169431
    C            -2.755703        0.450689       -1.245945
    C            -3.173524        1.625711       -0.587968
    C            -2.420742        0.522094       -2.612331
    C            -3.293546        2.838673       -1.292397
    H            -3.419419        1.593473        0.482999
    C            -2.541272        1.729758       -3.316904
    H            -2.050324       -0.379921       -3.121284
    C            -2.987303        2.891400       -2.660477
    H            -3.599389        3.745875       -0.752183
    H            -2.277319        1.765294       -4.385649
    H            -3.088238        3.838420       -3.213816
    C            -0.580339        2.520563        0.674867
    C            -0.215797        2.956601       -0.645719
    C            -1.137012        3.293923        1.770013
    O             0.105064        2.048119       -1.466316
    O            -0.795209        3.144414        2.944909
    O            -0.154103        4.255388       -0.971237
    O            -2.117990        4.173859        1.406921
    C             0.329847        4.540033       -2.297922
    H             0.361408        5.641411       -2.377420
    H             1.339823        4.105511       -2.444122
    H            -0.355689        4.112506       -3.056786
    C            -2.717178        4.899478        2.491125
    H            -3.531960        5.497905        2.044287
    H            -3.119183        4.205957        3.258346
    H            -1.975168        5.563648        2.979837
    Fe            0.061719        0.566230        0.287526

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

94
4 singlet
    C             4.980660       -1.048405       -2.924517
    C             3.655832       -1.500445       -2.990360
    C             2.767645       -1.389621       -1.894941
    C             3.228893       -0.761418       -0.696796
    C             4.569762       -0.319305       -0.649190
    C             5.443502       -0.459322       -1.737851
    C             1.371638       -1.882743       -2.075839
    C             0.550406       -1.320365       -3.079283
    C             0.801517       -2.829788       -1.201671
    C            -0.831805       -1.551786       -3.084502
    C            -0.583937       -3.029621       -1.179766
    C            -1.425246       -2.314521       -2.057381
    C            -2.905343       -2.282102       -1.836935
    C            -3.722179       -3.182854       -2.554449
    C            -3.516025       -1.373650       -0.921703
    C            -5.113946       -3.212941       -2.380600
    C            -4.916296       -1.413806       -0.763577
    C            -5.712596       -2.323819       -1.475241
    C             2.349055       -0.569320        0.563436
    O             0.969421       -0.548580        0.249769
    O            -1.538699       -0.050738       -0.817115
    C            -2.689811       -0.370071       -0.069183
    H             4.935814        0.172704        0.263884
    H             6.480822       -0.098930       -1.656959
    H             5.648516       -1.161633       -3.792770
    H             3.282183       -1.978192       -3.909778
    H             0.988783       -0.611333       -3.798262
    H            -1.475699       -1.025365       -3.805760
    H            -1.027187       -3.685926       -0.415699
    H             1.439048       -3.341275       -0.467088
    H            -3.237243       -3.874308       -3.261612
    H            -5.726864       -3.926978       -2.952800
    H            -6.803668       -2.328427       -1.325664
    H            -5.394454       -0.709224       -0.067517
    C            -3.489540        0.936834        0.149332
    C            -4.233788        1.186654        1.318139
    C            -3.460957        1.916581       -0.862824
    C            -4.929901        2.399018        1.476092
    H            -4.260239        0.432291        2.118732
    C            -4.147974        3.129181       -0.704733
    H            -2.873531        1.721084       -1.771597
    C            -4.885164        3.376555        0.468145
    H            -5.504850        2.580900        2.397991
    H            -4.104043        3.889576       -1.500306
    H            -5.421665        4.329963        0.595550
    C            -2.273335       -0.976748        1.286386
    C            -1.546226       -0.166924        2.187178
    C            -2.583185       -2.296165        1.660113
    C            -1.157486       -0.662086        3.438631
    H            -1.296130        0.867418        1.907561
    C            -2.185858       -2.797075        2.914617
    H            -3.153683       -2.935798        0.970906
    C            -1.478605       -1.980516        3.810479
    H            -0.597287       -0.013562        4.129707
    H            -2.439725       -3.832564        3.191396
    H            -1.169835       -2.369661        4.793025
    C             2.566125       -1.767743        1.522513
    C             1.451855       -2.474438        2.014211
    C             3.855063       -2.143749        1.948323
    C             1.624547       -3.542866        2.909730
    H             0.449215       -2.175108        1.684475
    C             4.026766       -3.209489        2.846058
    H             4.738815       -1.605941        1.576543
    C             2.911514       -3.916673        3.329273
    H             0.737991       -4.080492        3.280747
    H             5.042112       -3.490723        3.167474
    H             3.047958       -4.755572        4.029869
    C             2.574133        0.769615        1.312778
    C             2.992097        1.944629        0.658104
    C             2.103511        0.870942        2.639659
    C             2.927175        3.191829        1.302821
    H             3.363974        1.893007       -0.372878
    C             2.030774        2.114941        3.282808
    H             1.766920       -0.038568        3.157625
    C             2.436002        3.284903        2.614176
    H             3.245982        4.096061        0.762269
    H             1.655327        2.171822        4.317184
    H             2.373544        4.263684        3.114689
    C             0.733453        3.817706       -1.149992
    C            -0.083813        3.537881       -0.056938
    C             1.415807        2.852399       -1.882139
    O             1.147331        1.582916       -1.811790
    O            -0.536228        4.542688        0.701291
    O             2.403223        3.229767       -2.708766
    C            -1.350474        4.175903        1.832377
    H            -1.612397        5.129669        2.324319
    H            -2.267463        3.645567        1.506455
    H            -0.778186        3.528516        2.527975
    C             3.076677        2.180636       -3.431127
    H             3.868740        2.686461       -4.011479
    H             3.520970        1.434497       -2.742765
    H             2.376729        1.658049       -4.113781
    Fe            0.034923        0.734314       -0.536115
    O            -0.451650        2.337839        0.279647

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

94
4 triplet
    C             5.062926       -0.814265       -2.934595
    C             3.744930       -1.282292       -3.031106
    C             2.851950       -1.238410       -1.935865
    C             3.296732       -0.661675       -0.707438
    C             4.630153       -0.203807       -0.627547
    C             5.511211       -0.278603       -1.717444
    C             1.464279       -1.747598       -2.135847
    C             0.616904       -1.130496       -3.084147
    C             0.930604       -2.773007       -1.328872
    C            -0.758671       -1.396064       -3.089520
    C            -0.448139       -3.011746       -1.308102
    C            -1.317475       -2.254849       -2.120003
    C            -2.795891       -2.302749       -1.896676
    C            -3.562911       -3.228943       -2.637613
    C            -3.452913       -1.459654       -0.953575
    C            -4.949232       -3.345804       -2.460670
    C            -4.848279       -1.587294       -0.791464
    C            -5.593894       -2.520596       -1.526611
    C             2.396263       -0.545473        0.545346
    O             1.023876       -0.532835        0.211047
    O            -1.529764       -0.045563       -0.749513
    C            -2.692015       -0.436892       -0.063502
    H             4.983124        0.248338        0.311044
    H             6.542767        0.092385       -1.613566
    H             5.736919       -0.874025       -3.803438
    H             3.382975       -1.719457       -3.975133
    H             1.029912       -0.360529       -3.753848
    H            -1.426017       -0.837543       -3.763868
    H            -0.866599       -3.734130       -0.590709
    H             1.591132       -3.317038       -0.639233
    H            -3.041482       -3.869656       -3.366235
    H            -5.522225       -4.077135       -3.052060
    H            -6.681854       -2.593814       -1.372398
    H            -5.363132       -0.934189       -0.071840
    C            -3.569041        0.818710        0.151027
    C            -4.322380        1.036155        1.319497
    C            -3.618206        1.776119       -0.881684
    C            -5.111390        2.193717        1.454430
    H            -4.288212        0.298097        2.134882
    C            -4.400667        2.931927       -0.748638
    H            -3.019067        1.606444       -1.788244
    C            -5.152036        3.145734        0.422580
    H            -5.694607        2.351267        2.375605
    H            -4.422282        3.674595       -1.561740
    H            -5.765161        4.054370        0.529936
    C            -2.267322       -1.054466        1.284547
    C            -1.571853       -0.232638        2.199457
    C            -2.515045       -2.395000        1.626231
    C            -1.151282       -0.739331        3.435783
    H            -1.368884        0.817567        1.938730
    C            -2.087169       -2.906153        2.866584
    H            -3.055571       -3.044263        0.922018
    C            -1.409503       -2.080088        3.776435
    H            -0.614507       -0.083208        4.138084
    H            -2.290178       -3.958782        3.119684
    H            -1.073542       -2.479414        4.745880
    C             2.615519       -1.791991        1.442676
    C             1.500193       -2.518070        1.903512
    C             3.904535       -2.192618        1.844515
    C             1.672370       -3.629284        2.745139
    H             0.497766       -2.200733        1.589324
    C             4.075738       -3.302082        2.688059
    H             4.788902       -1.641196        1.494587
    C             2.959734       -4.027898        3.140609
    H             0.785458       -4.181517        3.093132
    H             5.091316       -3.603180        2.990256
    H             3.095683       -4.900851        3.798422
    C             2.597895        0.753237        1.371422
    C             2.999506        1.971028        0.786904
    C             2.118086        0.774611        2.699103
    C             2.894196        3.181501        1.492904
    H             3.385535        1.981288       -0.239515
    C             2.012779        1.980829        3.406947
    H             1.798442       -0.167670        3.166911
    C             2.390608        3.194050        2.803232
    H             3.196748        4.119967        1.003440
    H             1.629929        1.973881        4.440149
    H             2.299290        4.143336        3.353813
    C             0.628358        3.904376       -1.036361
    C            -0.298206        3.622877       -0.029299
    C             1.406844        2.974623       -1.713495
    O             1.231031        1.691662       -1.632552
    O            -0.828189        4.641999        0.658458
    O             2.401758        3.410573       -2.502059
    C            -1.747818        4.289031        1.710483
    H            -2.074462        5.249536        2.147661
    H            -2.617048        3.730594        1.310973
    H            -1.240455        3.670540        2.478779
    C             3.168575        2.405299       -3.193329
    H             3.934758        2.961576       -3.762079
    H             3.650759        1.701882       -2.485941
    H             2.526357        1.822592       -3.883618
    Fe            0.024841        0.774639       -0.476224
    O            -0.676919        2.428604        0.269352

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

94
4 quintet
    C             5.143644       -3.289727       -1.747823
    C             3.753342       -3.235620       -1.907918
    C             2.969443       -2.250206       -1.261560
    C             3.605480       -1.307429       -0.414930
    C             5.007471       -1.377770       -0.261747
    C             5.775039       -2.346944       -0.919673
    C             1.495668       -2.283429       -1.500677
    C             0.876678       -1.406662       -2.424349
    C             0.697095       -3.217245       -0.817245
    C            -0.517432       -1.417031       -2.588042
    C            -0.697426       -3.213142       -0.969371
    C            -1.327002       -2.284508       -1.819219
    C            -2.819208       -2.179562       -1.855311
    C            -3.534182       -2.885618       -2.843972
    C            -3.536746       -1.397165       -0.905130
    C            -4.936756       -2.839078       -2.904375
    C            -4.941885       -1.358560       -0.978482
    C            -5.642260       -2.074727       -1.963752
    C             2.850343       -0.174183        0.327074
    O             1.457997       -0.421007        0.367557
    O            -1.698652        0.037597       -0.440780
    C            -2.774722       -0.605833        0.186182
    H             5.507363       -0.654660        0.399065
    H             6.866657       -2.370496       -0.776339
    H             5.730480       -4.064841       -2.265052
    H             3.240905       -3.966066       -2.553902
    H             1.493622       -0.693094       -2.991941
    H            -0.997667       -0.697783       -3.268251
    H            -1.311410       -3.910018       -0.381796
    H             1.172079       -3.916564       -0.112342
    H            -2.967668       -3.484807       -3.574457
    H            -5.473855       -3.399186       -3.685874
    H            -6.742018       -2.026100       -1.996625
    H            -5.497768       -0.750136       -0.250095
    C            -3.658369        0.510974        0.794110
    C            -4.344182        0.357001        2.014358
    C            -3.762101        1.732929        0.099135
    C            -5.122602        1.409612        2.529695
    H            -4.262645       -0.589356        2.569640
    C            -4.529439        2.786267        0.617408
    H            -3.207801        1.854015       -0.842136
    C            -5.213802        2.628107        1.836134
    H            -5.651846        1.277085        3.486727
    H            -4.580253        3.741516        0.072411
    H            -5.812997        3.455911        2.247098
    C            -2.274423       -1.532641        1.311314
    C            -1.266600       -1.060838        2.176216
    C            -2.825284       -2.807447        1.537643
    C            -0.792954       -1.863149        3.224577
    H            -0.860229       -0.046716        2.043290
    C            -2.351493       -3.613759        2.588146
    H            -3.624793       -3.176980        0.877717
    C            -1.327443       -3.148018        3.429284
    H            -0.003628       -1.476425        3.887331
    H            -2.785236       -4.613966        2.746223
    H            -0.952627       -3.780782        4.249194
    C             3.327453       -0.166621        1.795490
    C             2.737509       -1.096303        2.675187
    C             4.337195        0.687227        2.277158
    C             3.148766       -1.169455        4.013894
    H             1.941940       -1.750296        2.289368
    C             4.750216        0.613827        3.620146
    H             4.800028        1.423253        1.602171
    C             4.157220       -0.312600        4.492914
    H             2.680490       -1.902493        4.690480
    H             5.538812        1.290995        3.984923
    H             4.478940       -0.367270        5.544884
    C             3.072742        1.177728       -0.382858
    C             3.566768        1.265154       -1.697887
    C             2.635801        2.358627        0.259064
    C             3.614661        2.504012       -2.361668
    H             3.916675        0.356525       -2.209211
    C             2.681517        3.593631       -0.402903
    H             2.238194        2.298750        1.281956
    C             3.168784        3.670615       -1.720142
    H             4.010888        2.554960       -3.388606
    H             2.325839        4.500969        0.108061
    H             3.197742        4.639203       -2.242782
    C            -0.672858        3.641919       -0.728661
    C            -0.808990        3.149322        0.571525
    C            -0.169149        3.001899       -1.858070
    O             0.240503        1.780064       -1.865965
    O            -1.474011        3.900686        1.464067
    O            -0.107619        3.702196       -3.005080
    C            -1.709886        3.296122        2.748110
    H            -2.305274        4.032795        3.315862
    H            -2.281026        2.352384        2.635875
    H            -0.754876        3.085879        3.271003
    C             0.362633        2.990997       -4.159926
    H             0.345587        3.723959       -4.986721
    H             1.392147        2.613721       -3.997432
    H            -0.300916        2.133904       -4.397239
    Fe            0.056613        0.510368       -0.365402
    O            -0.298901        2.034018        0.948142

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

94
4 septet
    C             5.159451       -3.263589       -1.749684
    C             3.769173       -3.215501       -1.911755
    C             2.980112       -2.233892       -1.265927
    C             3.610616       -1.289639       -0.416895
    C             5.012775       -1.353725       -0.261903
    C             5.785590       -2.318545       -0.920072
    C             1.507203       -2.270607       -1.508092
    C             0.887344       -1.385256       -2.422850
    C             0.709900       -3.213133       -0.835227
    C            -0.506838       -1.395520       -2.586656
    C            -0.684570       -3.209579       -0.988114
    C            -1.315420       -2.272367       -1.827712
    C            -2.807834       -2.169505       -1.864888
    C            -3.519865       -2.873161       -2.857356
    C            -3.528466       -1.392115       -0.912810
    C            -4.922428       -2.828950       -2.920085
    C            -4.933560       -1.356208       -0.988324
    C            -5.630953       -2.069578       -1.977752
    C             2.849856       -0.163197        0.329422
    O             1.457773       -0.414668        0.370956
    O            -1.703156        0.056663       -0.439490
    C            -2.770820       -0.605510        0.184741
    H             5.508343       -0.629474        0.400973
    H             6.877131       -2.337254       -0.775467
    H             5.750462       -4.035658       -2.266710
    H             3.260885       -3.947370       -2.559391
    H             1.502776       -0.663905       -2.982088
    H            -0.987401       -0.669304       -3.259047
    H            -1.297568       -3.913882       -0.408497
    H             1.185396       -3.918978       -0.137186
    H            -2.951027       -3.468497       -3.589191
    H            -5.457075       -3.387149       -3.704629
    H            -6.730754       -2.023045       -2.012169
    H            -5.491650       -0.752627       -0.257630
    C            -3.662541        0.495182        0.810204
    C            -4.326775        0.326594        2.040515
    C            -3.795599        1.717976        0.121742
    C            -5.110914        1.366214        2.573206
    H            -4.224168       -0.620974        2.590033
    C            -4.568596        2.758434        0.657286
    H            -3.258814        1.852157       -0.827782
    C            -5.229982        2.586282        1.886694
    H            -5.622795        1.222136        3.537991
    H            -4.641718        3.714798        0.116832
    H            -5.833562        3.404105        2.311077
    C            -2.259245       -1.541649        1.297159
    C            -1.250892       -1.074508        2.163834
    C            -2.805477       -2.820308        1.513538
    C            -0.771609       -1.885284        3.203202
    H            -0.848944       -0.057609        2.040214
    C            -2.325959       -3.634992        2.554828
    H            -3.606293       -3.186174        0.853185
    C            -1.300884       -3.173852        3.397303
    H             0.017784       -1.501753        3.867680
    H            -2.756233       -4.637947        2.704821
    H            -0.921736       -3.812966        4.210282
    C             3.327010       -0.160773        1.797900
    C             2.748509       -1.104529        2.670169
    C             4.325911        0.701861        2.286183
    C             3.160199       -1.182701        4.008382
    H             1.961311       -1.765510        2.279131
    C             4.739434        0.623407        3.628794
    H             4.780188        1.448162        1.616700
    C             4.157724       -0.316853        4.494254
    H             2.700952       -1.926623        4.679235
    H             5.519547        1.307435        3.998973
    H             4.479767       -0.375458        5.545912
    C             3.066236        1.193717       -0.372878
    C             3.571926        1.293420       -1.682389
    C             2.611342        2.366642        0.271291
    C             3.613006        2.536384       -2.338981
    H             3.935709        0.391227       -2.195400
    C             2.647096        3.605168       -0.384685
    H             2.206325        2.297311        1.290553
    C             3.146153        3.694374       -1.696743
    H             4.019148        2.597107       -3.361490
    H             2.276964        4.506008        0.128011
    H             3.169068        4.665779       -2.214530
    C            -0.779842        3.553935       -0.753649
    C            -0.846802        3.107235        0.570010
    C            -0.200803        2.960877       -1.874810
    O             0.258515        1.758320       -1.902108
    O            -1.509940        3.876335        1.449833
    O            -0.139110        3.692861       -3.002517
    C            -1.709518        3.312003        2.757712
    H            -2.304771        4.058112        3.313281
    H            -2.268928        2.356999        2.686825
    H            -0.741568        3.132106        3.267835
    C             0.386178        3.031181       -4.162960
    H             0.364296        3.785734       -4.970025
    H             1.423532        2.684829       -3.983526
    H            -0.240736        2.158631       -4.440397
    Fe            0.056721        0.514499       -0.367285
    O            -0.297569        2.022663        0.978825

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

106
4-IPh singlet
    C            -6.476398       -1.036101       -3.066117
    C            -5.428495       -0.110008       -3.003612
    C            -4.457589       -0.144511       -1.972279
    C            -4.551572       -1.149158       -0.975317
    C            -5.622536       -2.069884       -1.047828
    C            -6.572766       -2.026439       -2.074577
    C            -3.391605        0.901982       -2.028898
    C            -2.282514        0.743911       -2.884234
    C            -3.508596        2.097377       -1.290947
    C            -1.258306        1.698594       -2.905618
    C            -2.486449        3.054083       -1.315810
    C            -1.315889        2.834314       -2.072492
    C            -0.124424        3.732150       -1.956086
    C             0.128541        4.674199       -2.973911
    C             0.784048        3.640275       -0.860405
    C             1.241655        5.529527       -2.921703
    C             1.898085        4.499419       -0.822796
    C             2.128028        5.442886       -1.838672
    C            -3.527747       -1.367223        0.167596
    O            -2.709987       -0.231650        0.387041
    O             0.214083        1.399166       -0.367529
    C             0.532033        2.620783        0.280089
    H            -5.705068       -2.846951       -0.273574
    H            -7.390041       -2.764263       -2.096372
    H            -7.216381       -0.981221       -3.879920
    H            -5.341470        0.678947       -3.767439
    H            -2.202914       -0.169248       -3.492659
    H            -0.356605        1.532712       -3.515222
    H            -2.576457        3.960943       -0.703082
    H            -4.393457        2.255130       -0.655870
    H            -0.574534        4.731278       -3.820060
    H             1.414221        6.259472       -3.728212
    H             3.007619        6.103217       -1.782434
    H             2.602643        4.423883        0.018376
    C             1.799787        2.392845        1.127903
    C             1.993469        2.988220        2.389004
    C             2.808086        1.557975        0.601694
    C             3.178780        2.755108        3.111662
    H             1.212635        3.638666        2.811083
    C             3.985578        1.317622        1.324727
    H             2.647628        1.087393       -0.378340
    C             4.174919        1.917249        2.583413
    H             3.317602        3.227384        4.097269
    H             4.757763        0.654600        0.905436
    H             5.100328        1.729298        3.150357
    C            -0.633681        3.111397        1.155402
    C            -1.437334        2.171471        1.832281
    C            -0.971757        4.474848        1.266713
    C            -2.598055        2.558258        2.522324
    H            -1.104469        1.119821        1.975565
    C            -2.109833        4.874521        1.987136
    H            -0.355739        5.225879        0.750063
    C            -2.942005        3.916899        2.596453
    H            -3.216079        1.789495        3.009632
    H            -2.361753        5.944702        2.053912
    H            -3.847177        4.231546        3.138631
    C            -4.332021       -1.531928        1.481273
    C            -4.898394       -0.367161        2.040074
    C            -4.547247       -2.767226        2.118010
    C            -5.654065       -0.433466        3.218786
    H            -4.731894        0.592725        1.529342
    C            -5.307549       -2.835907        3.300918
    H            -4.116543       -3.684824        1.690117
    C            -5.858882       -1.671459        3.857583
    H            -6.091918        0.484882        3.642011
    H            -5.465561       -3.810460        3.789653
    H            -6.450941       -1.726332        4.784703
    C            -2.626562       -2.580455       -0.123210
    C            -2.604680       -3.238828       -1.364693
    C            -1.692257       -2.962314        0.865044
    C            -1.654688       -4.244260       -1.623115
    H            -3.323312       -2.951558       -2.145560
    C            -0.737051       -3.953538        0.604823
    H            -1.697383       -2.448270        1.837302
    C            -0.710616       -4.596581       -0.646569
    H            -1.649075       -4.749345       -2.602302
    H             0.001342       -4.219144        1.376695
    H             0.047945       -5.365972       -0.857293
    C             1.599758       -1.661880        0.086773
    C             1.247526       -1.138728        1.339621
    C             0.759047       -1.519928       -1.046113
    O            -0.391455       -0.962476       -1.072278
    O             2.096336       -1.328376        2.360467
    O             1.201522       -2.071234       -2.188101
    C             1.804786       -0.649340        3.592768
    H             2.677259       -0.837267        4.243463
    H             1.685397        0.438527        3.421052
    H             0.883145       -1.053120        4.058962
    C             0.404672       -1.860995       -3.362635
    H             0.947046       -2.366444       -4.181721
    H            -0.603764       -2.301382       -3.234258
    H             0.303032       -0.778037       -3.575593
    Fe           -0.971098        0.203304        0.291974
    O             0.147949       -0.511413        1.619407
    I             3.783320       -2.305293       -0.208079
    C             5.988610       -1.656567       -0.360976
    C             6.543055       -1.358534       -1.613452
    C             6.713412       -1.476133        0.826260
    C             7.875217       -0.906022       -1.677946
    H             5.950990       -1.480565       -2.534820
    C             8.043958       -1.020949        0.750558
    H             6.252058       -1.693710        1.803329
    C             8.623553       -0.736856       -0.499063
    H             8.327666       -0.679801       -2.657281
    H             8.628872       -0.886622        1.675157
    H             9.662111       -0.374677       -0.554175

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

106
4-IPh triplet
    C            -7.169945       -0.315166       -2.043239
    C            -6.059349        0.533683       -2.116853
    C            -4.843015        0.228913       -1.458033
    C            -4.763262       -0.949188       -0.669051
    C            -5.891551       -1.797044       -0.611927
    C            -7.077593       -1.500506       -1.294404
    C            -3.702462        1.167145       -1.662118
    C            -2.540505        0.741276       -2.346004
    C            -3.756616        2.492994       -1.193760
    C            -1.425278        1.584795       -2.444337
    C            -2.642032        3.343451       -1.307208
    C            -1.442270        2.884820       -1.882199
    C            -0.200040        3.721935       -1.898108
    C            -0.066434        4.705889       -2.898220
    C             0.847748        3.559130       -0.942119
    C             1.077388        5.518084       -2.979481
    C             1.989287        4.375490       -1.040165
    C             2.110860        5.347506       -2.048090
    C            -3.533154       -1.347564        0.194358
    O            -2.625203       -0.272722        0.305298
    O             0.445905        1.283406       -0.406575
    C             0.703200        2.536465        0.209768
    H            -5.838770       -2.707967        0.002642
    H            -7.934825       -2.188483       -1.227328
    H            -8.100145       -0.056900       -2.573041
    H            -6.106471        1.455690       -2.717943
    H            -2.489787       -0.279756       -2.751323
    H            -0.507432        1.224986       -2.929164
    H            -2.687794        4.359199       -0.889860
    H            -4.663416        2.845595       -0.678312
    H            -0.882329        4.824913       -3.628794
    H             1.158193        6.277923       -3.772590
    H             3.017277        5.970895       -2.099401
    H             2.796709        4.250969       -0.304149
    C             2.000851        2.375469        1.028558
    C             2.234159        3.089773        2.220536
    C             2.980331        1.471117        0.569028
    C             3.426121        2.899078        2.942151
    H             1.474202        3.793126        2.593096
    C             4.168853        1.278238        1.289426
    H             2.785728        0.901105       -0.350269
    C             4.393799        1.990335        2.480738
    H             3.592840        3.459410        3.875915
    H             4.917147        0.559391        0.923937
    H             5.324198        1.833282        3.048936
    C            -0.449806        2.962288        1.143827
    C            -1.029497        2.006951        2.005942
    C            -0.915475        4.291074        1.200447
    C            -2.102286        2.354619        2.846017
    H            -0.603162        0.994695        2.078938
    C            -1.970658        4.644090        2.057314
    H            -0.454521        5.054596        0.556733
    C            -2.583818        3.672398        2.868382
    H            -2.545799        1.584793        3.495369
    H            -2.323279        5.687421        2.083619
    H            -3.421062        3.948400        3.528407
    C            -4.057790       -1.605726        1.625720
    C            -4.359221       -0.475277        2.412697
    C            -4.283687       -2.888370        2.156447
    C            -4.862740       -0.624233        3.712411
    H            -4.186055        0.523299        1.985095
    C            -4.791353       -3.038940        3.460436
    H            -4.055346       -3.779013        1.551886
    C            -5.078454       -1.909888        4.243697
    H            -5.094083        0.268154        4.316156
    H            -4.958948       -4.049609        3.865354
    H            -5.472733       -2.029438        5.265145
    C            -2.785687       -2.554555       -0.397622
    C            -3.007187       -3.005853       -1.710768
    C            -1.754541       -3.146684        0.363021
    C            -2.206093       -4.024046       -2.259377
    H            -3.808916       -2.554543       -2.313796
    C            -0.951503       -4.155969       -0.183970
    H            -1.560765       -2.780466        1.380513
    C            -1.171794       -4.596599       -1.501892
    H            -2.394354       -4.369554       -3.288573
    H            -0.136784       -4.589854        0.415226
    H            -0.534675       -5.382961       -1.935577
    C             1.559158       -1.857736       -0.127917
    C             1.150320       -1.304450        1.111441
    C             0.806168       -1.709260       -1.320375
    O            -0.305015       -1.098279       -1.452554
    O             2.056137       -1.346268        2.108666
    O             1.332405       -2.289989       -2.420146
    C             1.735463       -0.630192        3.309184
    H             2.596064       -0.786302        3.983760
    H             1.621077        0.452399        3.095465
    H             0.804816       -1.015751        3.772214
    C             0.625103       -2.091159       -3.650446
    H             1.201226       -2.642271       -4.415821
    H            -0.406514       -2.490483       -3.578017
    H             0.577257       -1.014218       -3.913775
    Fe           -0.960081        0.208133       -0.106856
    O            -0.003697       -0.818199        1.367697
    I             3.779621       -2.411089       -0.327206
    C             5.931257       -1.607881       -0.237415
    C             6.462974       -0.930691       -1.344032
    C             6.621738       -1.678712        0.981870
    C             7.736925       -0.340752       -1.234873
    H             5.894865       -0.860574       -2.285614
    C             7.895654       -1.086931        1.079666
    H             6.174789       -2.188212        1.850828
    C             8.451448       -0.417759       -0.025846
    H             8.169942        0.186804       -2.100362
    H             8.453650       -1.145891        2.028465
    H             9.443691        0.052629        0.057707

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

106
4-IPh quintet
    C            -7.089340       -0.669095       -2.307015
    C            -5.986925        0.188763       -2.410274
    C            -4.836668        0.019648       -1.603394
    C            -4.807712       -1.032333       -0.652454
    C            -5.927705       -1.887245       -0.560611
    C            -7.054237       -1.720412       -1.376018
    C            -3.712160        0.982924       -1.802319
    C            -2.587784        0.642323       -2.590658
    C            -3.763318        2.260400       -1.216001
    C            -1.509794        1.532255       -2.712422
    C            -2.677491        3.141644       -1.325226
    C            -1.519687        2.773929       -2.037363
    C            -0.315244        3.661807       -2.050372
    C            -0.147661        4.563028       -3.121753
    C             0.657311        3.631255       -1.010178
    C             0.951473        5.435689       -3.178707
    C             1.753638        4.511921       -1.080493
    C             1.903664        5.411270       -2.149549
    C            -3.593962       -1.313151        0.273179
    O            -2.719222       -0.206686        0.316844
    O             0.172189        1.390736       -0.354005
    C             0.501428        2.645514        0.174683
    H            -5.916075       -2.701491        0.178520
    H            -7.909138       -2.407430       -1.275836
    H            -7.971147       -0.516936       -2.948958
    H            -5.995130        1.017027       -3.136543
    H            -2.546241       -0.344269       -3.077088
    H            -0.616001        1.242287       -3.284940
    H            -2.709245        4.112666       -0.811251
    H            -4.641876        2.540801       -0.615172
    H            -0.905634        4.574078       -3.921178
    H             1.060292        6.131217       -4.025739
    H             2.772118        6.088135       -2.176677
    H             2.508299        4.488934       -0.280738
    C             1.842342        2.466274        0.928381
    C             2.138384        3.134028        2.132486
    C             2.800339        1.588038        0.380373
    C             3.370744        2.923351        2.779024
    H             1.397049        3.818084        2.571980
    C             4.028943        1.378226        1.022671
    H             2.556415        1.056710       -0.550597
    C             4.316906        2.043030        2.228294
    H             3.586299        3.448205        3.723457
    H             4.764268        0.685638        0.588139
    H             5.280064        1.871474        2.734394
    C            -0.584803        3.130511        1.156846
    C            -1.161169        2.202178        2.046797
    C            -0.989414        4.476956        1.224844
    C            -2.151306        2.601560        2.956757
    H            -0.822685        1.155043        2.043127
    C            -1.979611        4.880931        2.138108
    H            -0.535542        5.213743        0.544883
    C            -2.571777        3.942749        3.000053
    H            -2.592951        1.856536        3.636446
    H            -2.293583        5.936418        2.170050
    H            -3.353324        4.257172        3.709605
    C            -4.125971       -1.505894        1.710208
    C            -4.367778       -0.346789        2.474540
    C            -4.408541       -2.765944        2.270059
    C            -4.882482       -0.445715        3.775398
    H            -4.130645        0.630265        2.028815
    C            -4.924411       -2.866002        3.575233
    H            -4.213758       -3.679674        1.687735
    C            -5.162152       -1.707545        4.332417
    H            -5.068761        0.469129        4.360952
    H            -5.136259       -3.859062        4.002555
    H            -5.563257       -1.786652        5.355217
    C            -2.796057       -2.533754       -0.235044
    C            -2.936456       -3.032645       -1.543723
    C            -1.786661       -3.075570        0.592208
    C            -2.079156       -4.040223       -2.020963
    H            -3.723282       -2.628281       -2.197349
    C            -0.927713       -4.075976        0.116053
    H            -1.662817       -2.686856        1.612563
    C            -1.068409       -4.560995       -1.196846
    H            -2.208913       -4.423633       -3.045925
    H            -0.137329       -4.474459        0.770381
    H            -0.390556       -5.342803       -1.573534
    C             1.763771       -1.910904       -0.114187
    C             1.303059       -1.316844        1.093246
    C             1.028241       -1.839537       -1.326332
    O            -0.111255       -1.287588       -1.476131
    O             2.183150       -1.255825        2.106772
    O             1.586278       -2.432659       -2.399123
    C             1.773916       -0.513977        3.267567
    H             2.631774       -0.557034        3.961405
    H             1.561706        0.539467        2.994763
    H             0.873587       -0.964274        3.731536
    C             0.866237       -2.318263       -3.635765
    H             1.476247       -2.855216       -4.384304
    H            -0.138031       -2.778202       -3.546085
    H             0.748781       -1.254534       -3.928079
    Fe           -0.968275       -0.033392       -0.212926
    O             0.117977       -0.893089        1.283025
    I             3.942980       -2.498234       -0.205873
    C             6.007021       -1.513621       -0.126106
    C             6.558224       -0.963959       -1.291833
    C             6.604606       -1.338136        1.130856
    C             7.768238       -0.250034       -1.197004
    H             6.057522       -1.087309       -2.265396
    C             7.814677       -0.623646        1.211763
    H             6.134657       -1.747903        2.039124
    C             8.393736       -0.079175        0.050997
    H             8.219860        0.179928       -2.105647
    H             8.303253       -0.487579        2.190228
    H             9.334215        0.489239        0.120843

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

106
4-IPh septet
    C            -7.115656       -0.889229       -2.210083
    C            -6.043008        0.002593       -2.336499
    C            -4.872157       -0.129734       -1.552815
    C            -4.791917       -1.178112       -0.601147
    C            -5.882449       -2.067255       -0.485153
    C            -7.029420       -1.936946       -1.278495
    C            -3.784596        0.870312       -1.771684
    C            -2.649021        0.561867       -2.559839
    C            -3.884683        2.153656       -1.205802
    C            -1.610585        1.495696       -2.705220
    C            -2.836130        3.076849       -1.335143
    C            -1.668743        2.746612       -2.049085
    C            -0.496942        3.676641       -2.065108
    C            -0.357562        4.583638       -3.135445
    C             0.472400        3.679257       -1.021747
    C             0.710980        5.493722       -3.187064
    C             1.538509        4.596392       -1.086897
    C             1.660043        5.501468       -2.154563
    C            -3.551429       -1.422604        0.296835
    O            -2.718140       -0.279098        0.340558
    O             0.034091        1.431815       -0.363477
    C             0.345998        2.692842        0.165581
    H            -5.831126       -2.878628        0.255377
    H            -7.860425       -2.649800       -1.160156
    H            -8.014308       -0.765876       -2.834513
    H            -6.091743        0.828839       -3.063399
    H            -2.570814       -0.427545       -3.036007
    H            -0.709336        1.232565       -3.278776
    H            -2.903452        4.052507       -0.833304
    H            -4.771087        2.407726       -0.604837
    H            -1.112214        4.569009       -3.937874
    H             0.799123        6.193188       -4.033182
    H             2.504657        6.207833       -2.178569
    H             2.291114        4.597246       -0.284892
    C             1.697897        2.532352        0.902821
    C             1.984390        3.184125        2.117884
    C             2.674588        1.692032        0.328869
    C             3.227778        2.994978        2.749667
    H             1.228216        3.838539        2.576686
    C             3.912355        1.500532        0.959335
    H             2.441079        1.171002       -0.610344
    C             4.191933        2.149897        2.175199
    H             3.437369        3.507616        3.702064
    H             4.660558        0.832067        0.507573
    H             5.162866        1.993482        2.671167
    C            -0.743974        3.147774        1.155863
    C            -1.280439        2.203791        2.054637
    C            -1.191618        4.480405        1.220681
    C            -2.271722        2.576363        2.974465
    H            -0.910258        1.167558        2.048519
    C            -2.184158        4.856443        2.143417
    H            -0.768696        5.228174        0.532843
    C            -2.734597        3.903776        3.016833
    H            -2.680576        1.821430        3.663686
    H            -2.531787        5.901306        2.174480
    H            -3.516897        4.196343        3.734837
    C            -4.042009       -1.650877        1.742576
    C            -4.322840       -0.511661        2.523294
    C            -4.253021       -2.928463        2.294050
    C            -4.804961       -0.647621        3.833228
    H            -4.142928        0.480487        2.084349
    C            -4.737034       -3.065186        3.607973
    H            -4.028144       -3.826078        1.697883
    C            -5.013100       -1.926623        4.382093
    H            -5.021925        0.251569        4.432187
    H            -4.893543       -4.071209        4.028590
    H            -5.388644       -2.034588        5.411877
    C            -2.713647       -2.601209       -0.244388
    C            -2.863719       -3.090563       -1.555844
    C            -1.663884       -3.109757        0.553843
    C            -1.974856       -4.053892       -2.064935
    H            -3.682326       -2.713759       -2.186418
    C            -0.773863       -4.066165        0.045170
    H            -1.533562       -2.729369        1.576328
    C            -0.923764       -4.539823       -1.270570
    H            -2.110728       -4.429273       -3.091955
    H             0.048295       -4.437240        0.675791
    H            -0.220487       -5.285334       -1.673051
    C             1.810902       -1.752369       -0.178420
    C             1.319414       -1.227035        1.041600
    C             1.070748       -1.746438       -1.381705
    O            -0.091457       -1.236204       -1.564729
    O             2.190057       -1.165756        2.064945
    O             1.654654       -2.341053       -2.441768
    C             1.750217       -0.476593        3.245196
    H             2.609176       -0.504250        3.938851
    H             1.493373        0.574957        3.005073
    H             0.869916       -0.976820        3.696746
    C             0.950930       -2.267482       -3.688970
    H             1.582684       -2.806740       -4.417815
    H            -0.045140       -2.746569       -3.606322
    H             0.816005       -1.213098       -4.007233
    Fe           -0.994603       -0.066792       -0.256869
    O             0.116283       -0.849884        1.253468
    I             4.052482       -2.262054       -0.256927
    C             6.194985       -1.438537       -0.053013
    C             6.935767       -1.125136       -1.200589
    C             6.670688       -1.153649        1.234909
    C             8.211040       -0.546627       -1.047437
    H             6.533885       -1.329968       -2.205907
    C             7.945487       -0.572488        1.375202
    H             6.057856       -1.382419        2.121604
    C             8.714055       -0.270114        0.236494
    H             8.810998       -0.306073       -1.940247
    H             8.337915       -0.353627        2.381723
    H             9.707745        0.190776        0.350007

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

110
ii' quintet 
    C            -6.761414        0.125923       -2.058605
    C            -5.561475        0.832871       -2.204910
    C            -4.408665        0.503651       -1.452127
    C            -4.475913       -0.556078       -0.513168
    C            -5.695166       -1.255743       -0.374677
    C            -6.824746       -0.931994       -1.136258
    C            -3.183073        1.324552       -1.684746
    C            -2.136734        0.866458       -2.520626
    C            -3.062364        2.589964       -1.084227
    C            -0.965400        1.624931       -2.672173
    C            -1.885172        3.339645       -1.226861
    C            -0.803636        2.847965       -1.981620
    C             0.501191        3.581017       -2.005171
    C             0.742526        4.512526       -3.035461
    C             1.495481        3.378594       -1.004528
    C             1.938281        5.247576       -3.091359
    C             2.688519        4.122608       -1.073413
    C             2.913184        5.052749       -2.102399
    C            -3.275784       -1.014547        0.357561
    O            -2.232453       -0.064822        0.351620
    O             0.771198        1.180163       -0.453152
    C             1.257754        2.356599        0.134385
    H            -5.757863       -2.073932        0.357709
    H            -7.757806       -1.501189       -1.001106
    H            -7.642697        0.400830       -2.659070
    H            -5.492694        1.665766       -2.922591
    H            -2.231892       -0.108931       -3.021954
    H            -0.133172        1.239073       -3.279718
    H            -1.784859        4.300425       -0.702881
    H            -3.879845        2.963759       -0.448927
    H            -0.033734        4.658469       -3.803473
    H             2.104314        5.969461       -3.906458
    H             3.856845        5.620061       -2.129935
    H             3.459188        3.965712       -0.304567
    C             2.582612        1.982714        0.843266
    C             2.979375        2.561037        2.064761
    C             3.415838        1.017240        0.241449
    C             4.190254        2.182066        2.673607
    H             2.333362        3.308768        2.548376
    C             4.625726        0.644252        0.844294
    H             3.091291        0.550838       -0.700128
    C             5.015940        1.222571        2.065304
    H             4.483387        2.639114        3.632321
    H             5.266365       -0.105647        0.362882
    H             5.962627        0.917660        2.538332
    C             0.263904        2.902522        1.179239
    C            -0.330689        1.997070        2.080938
    C            -0.021352        4.274498        1.306423
    C            -1.222576        2.448735        3.064596
    H            -0.074166        0.927770        2.032085
    C            -0.916650        4.730181        2.290664
    H             0.454832        4.992193        0.621268
    C            -1.527487        3.817861        3.167017
    H            -1.678153        1.723535        3.755919
    H            -1.138333        5.806410        2.369956
    H            -2.231494        4.173765        3.935763
    C            -3.770441       -1.104970        1.818853
    C            -3.832858        0.094640        2.555779
    C            -4.190690       -2.303489        2.425042
    C            -4.305856        0.095745        3.875924
    H            -3.489202        1.022277        2.075377
    C            -4.664956       -2.303094        3.749866
    H            -4.139484       -3.248609        1.863054
    C            -4.723274       -1.105106        4.479865
    H            -4.350911        1.041676        4.439468
    H            -4.986538       -3.249333        4.213416
    H            -5.092373       -1.105884        5.517656
    C            -2.713663       -2.354456       -0.162803
    C            -3.036440       -2.870631       -1.431327
    C            -1.739817       -3.021671        0.613302
    C            -2.398008       -4.026307       -1.916932
    H            -3.794004       -2.364932       -2.047490
    C            -1.097907       -4.169409        0.127685
    H            -1.473743       -2.619560        1.600938
    C            -1.424184       -4.677387       -1.143306
    H            -2.672377       -4.423387       -2.907525
    H            -0.337033       -4.671958        0.744322
    H            -0.919551       -5.577833       -1.526489
    C             1.754054       -2.600125       -0.487275
    C             1.561486       -1.909543        0.743295
    C             0.921714       -2.307732       -1.598590
    O            -0.018921       -1.449231       -1.667876
    O             2.504317       -2.136165        1.685017
    O             1.185089       -3.031664       -2.714179
    C             2.410552       -1.350648        2.885231
    H             3.315495       -1.596077        3.468904
    H             2.398866       -0.269681        2.641789
    H             1.496364       -1.607998        3.457516
    C             0.387542       -2.736040       -3.868052
    H             0.739698       -3.424254       -4.657821
    H            -0.686750       -2.905208       -3.655533
    H             0.528537       -1.682917       -4.186914
    Fe           -0.514751       -0.111263       -0.303361
    O             0.579502       -1.162995        1.048244
    C             2.885686       -3.613023       -0.639384
    C             4.078468       -2.928939       -1.227668
    H             2.540448       -4.422791       -1.314974
    H             3.112299       -4.067312        0.342881
    C             5.265277       -2.552250       -0.547662
    C             5.496395       -2.828302        0.841852
    C             6.297950       -1.849696       -1.257660
    C             6.674918       -2.419380        1.467669
    H             4.716754       -3.337047        1.424278
    C             7.472866       -1.448950       -0.621474
    H             6.140712       -1.620568       -2.323956
    C             7.672667       -1.726994        0.748495
    H             6.822855       -2.633645        2.538117
    H             8.244176       -0.905403       -1.189592
    H             8.597192       -1.404050        1.251229
    H             3.984143       -2.622402       -2.283886

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

110
ii'' quintet 
    C             0.352342        6.377451       -1.960163
    C             1.145643        5.227459       -2.057398
    C             0.823565        4.041796       -1.354503
    C            -0.321162        4.023367       -0.518755
    C            -1.108230        5.192463       -0.428839
    C            -0.787945        6.355558       -1.139831
    C             1.738510        2.874100       -1.530604
    C             1.448100        1.846439       -2.460117
    C             2.928969        2.794339       -0.786217
    C             2.294085        0.732063       -2.574149
    C             3.761425        1.670186       -0.887485
    C             3.433042        0.604631       -1.747160
    C             4.235046       -0.658802       -1.731760
    C             5.273063       -0.826383       -2.670741
    C             3.985359       -1.691153       -0.781984
    C             6.067934       -1.984487       -2.682434
    C             4.788191       -2.847004       -0.806605
    C             5.825207       -2.996877       -1.742766
    C            -0.785628        2.775239        0.275857
    O             0.233349        1.796627        0.345176
    O             1.729497       -1.034073       -0.421247
    C             2.848895       -1.533199        0.257428
    H            -1.994408        5.187920        0.222414
    H            -1.426247        7.247995       -1.045464
    H             0.624100        7.286230       -2.519638
    H             2.043812        5.225900       -2.695173
    H             0.535248        1.912384       -3.072033
    H             2.034992       -0.088833       -3.259587
    H             4.656019        1.595998       -0.253310
    H             3.172948        3.598594       -0.075505
    H             5.454909       -0.022171       -3.401331
    H             6.873504       -2.092788       -3.425597
    H             6.437722       -3.912170       -1.738230
    H             4.592560       -3.648119       -0.078699
    C             2.427913       -2.901313        0.848741
    C             2.902297       -3.371937        2.088266
    C             1.515486       -3.690973        0.120032
    C             2.468611       -4.612374        2.591091
    H             3.607856       -2.759150        2.669159
    C             1.075397       -4.923117        0.625059
    H             1.133965       -3.307395       -0.836569
    C             1.550297       -5.388887        1.864542
    H             2.844493       -4.966977        3.563991
    H             0.347551       -5.518299        0.051880
    H             1.201468       -6.353757        2.265177
    C             3.259363       -0.585114        1.402165
    C             2.250737       -0.053513        2.231133
    C             4.602781       -0.269467        1.676425
    C             2.575764        0.807164        3.289560
    H             1.198962       -0.328913        2.060500
    C             4.931343        0.592999        2.737898
    H             5.398676       -0.692939        1.045218
    C             3.918561        1.141622        3.541811
    H             1.771841        1.216442        3.920437
    H             5.987104        0.839488        2.933292
    H             4.174979        1.821650        4.369447
    C            -1.057478        3.215111        1.730985
    C             0.047611        3.306823        2.600773
    C            -2.335831        3.559100        2.209006
    C            -0.122642        3.734746        3.925552
    H             1.039172        3.022024        2.219692
    C            -2.506895        3.988534        3.537735
    H            -3.208698        3.480225        1.543051
    C            -1.402431        4.076936        4.400454
    H             0.750705        3.803593        4.594070
    H            -3.513874        4.250254        3.899744
    H            -1.537728        4.410436        5.441458
    C            -2.017398        2.133667       -0.396936
    C            -2.388280        2.422108       -1.723924
    C            -2.715237        1.119428        0.296835
    C            -3.428429        1.707627       -2.346113
    H            -1.859278        3.211662       -2.277469
    C            -3.750941        0.406537       -0.321744
    H            -2.428217        0.878656        1.330158
    C            -4.108580        0.694884       -1.650753
    H            -3.712132        1.954512       -3.382037
    H            -4.281062       -0.382159        0.230550
    H            -4.919698        0.126619       -2.131440
    C            -1.823166       -2.442343       -0.813846
    C            -1.354318       -2.140472        0.492352
    C            -1.536137       -1.553839       -1.881932
    O            -0.806988       -0.503615       -1.860198
    O            -1.593712       -3.081402        1.438682
    O            -2.085116       -1.893472       -3.070826
    C            -0.994055       -2.857960        2.724871
    H            -1.266583       -3.737813        3.334316
    H             0.108191       -2.787696        2.630547
    H            -1.381760       -1.928654        3.188494
    C            -1.779491       -1.043222       -4.183874
    H            -2.336051       -1.463872       -5.040980
    H            -2.103785       -0.003263       -3.981292
    H            -0.690788       -1.044799       -4.397214
    Fe            0.310147        0.108503       -0.370176
    O            -0.757841       -1.076717        0.864061
    C            -2.685598       -3.673547       -1.090054
    H            -2.649255       -4.321636       -0.191747
    H            -2.242615       -4.249769       -1.928243
    C            -4.101767       -3.304148       -1.440481
    C            -5.070478       -2.829230       -0.516934
    C            -6.327295       -2.324306       -0.991172
    C            -4.842160       -2.791638        0.900079
    C            -7.275875       -1.795912       -0.114858
    H            -6.528312       -2.347325       -2.074835
    C            -5.802920       -2.266024        1.767511
    H            -3.890759       -3.166887        1.302868
    C            -7.022844       -1.757834        1.273598
    H            -8.226699       -1.404093       -0.510030
    H            -5.600187       -2.243185        2.850365
    H            -7.770654       -1.337241        1.963329
    H            -4.373274       -3.284370       -2.508085

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

110
ii''' quintet 
    C            -6.007099        1.600440       -2.833710
    C            -4.625796        1.828640       -2.855367
    C            -3.751107        1.206309       -1.931600
    C            -4.295417        0.354317       -0.934202
    C            -5.690621        0.134265       -0.929102
    C            -6.541577        0.735255       -1.865440
    C            -2.297310        1.511300       -2.079242
    C            -1.379746        0.539741       -2.547722
    C            -1.818427        2.803758       -1.798502
    C            -0.010022        0.836803       -2.629938
    C            -0.446605        3.092577       -1.866727
    C             0.482123        2.098520       -2.228291
    C             1.953222        2.331447       -2.088060
    C             2.720968        2.666950       -3.220785
    C             2.596145        2.222463       -0.820207
    C             4.098383        2.928098       -3.116963
    C             3.974465        2.485320       -0.730865
    C             4.722183        2.849327       -1.863861
    C            -3.445289       -0.362281        0.149344
    O            -2.193954        0.274128        0.323401
    O             1.020395        0.692853        0.079905
    C             1.775442        1.817705        0.431257
    H            -6.121476       -0.518444       -0.156105
    H            -7.624200        0.537141       -1.827426
    H            -6.661211        2.093788       -3.569583
    H            -4.187597        2.495750       -3.614606
    H            -1.739140       -0.465586       -2.813155
    H             0.703093        0.056102       -2.932838
    H            -0.087268        4.089710       -1.576962
    H            -2.523517        3.577348       -1.458174
    H             2.215400        2.737979       -4.197032
    H             4.677123        3.199073       -4.013983
    H             5.798299        3.060648       -1.762595
    H             4.472987        2.393911        0.244966
    C             2.690119        1.376190        1.599795
    C             2.912219        2.165467        2.743887
    C             3.294267        0.105033        1.517055
    C             3.727867        1.692010        3.788434
    H             2.440467        3.155363        2.825911
    C             4.102632       -0.367847        2.559402
    H             3.115590       -0.513134        0.626760
    C             4.322696        0.423092        3.701644
    H             3.890091        2.320369        4.678676
    H             4.548771       -1.369413        2.479900
    H             4.954000        0.048810        4.523207
    C             0.880796        2.986685        0.885821
    C            -0.338065        2.722462        1.536114
    C             1.280482        4.325315        0.703007
    C            -1.162473        3.776148        1.959189
    H            -0.662572        1.685465        1.701093
    C             0.458577        5.381957        1.130449
    H             2.235459        4.541146        0.200013
    C            -0.772655        5.110807        1.751666
    H            -2.118591        3.550964        2.457056
    H             0.779764        6.423292        0.969197
    H            -1.423889        5.936818        2.078187
    C            -4.182396       -0.231843        1.501319
    C            -4.054408        0.986307        2.198060
    C            -4.992295       -1.247295        2.042935
    C            -4.719592        1.185403        3.416008
    H            -3.416745        1.769524        1.762831
    C            -5.661563       -1.048474        3.264554
    H            -5.097993       -2.204853        1.510679
    C            -5.526287        0.166209        3.955671
    H            -4.609119        2.142365        3.950864
    H            -6.289727       -1.853245        3.678506
    H            -6.047165        0.319606        4.913962
    C            -3.194628       -1.835765       -0.235631
    C            -3.472827       -2.346460       -1.516630
    C            -2.548186       -2.671686        0.702568
    C            -3.095797       -3.657577       -1.860596
    H            -3.989098       -1.714040       -2.253770
    C            -2.165478       -3.975424        0.359174
    H            -2.326129       -2.282743        1.706183
    C            -2.433333       -4.473048       -0.928910
    H            -3.327747       -4.043431       -2.866339
    H            -1.649471       -4.605959        1.099529
    H             2.903689       -2.377403       -1.789390
    C             1.341657       -3.113587        0.267438
    C             0.986605       -2.394291        1.444406
    C             0.668156       -2.827383       -0.943339
    O            -0.136769       -1.864136       -1.174765
    O             1.669961       -2.752219        2.555087
    O             0.938918       -3.658717       -1.984021
    C             1.365263       -2.017592        3.751673
    H             2.083680       -2.376190        4.510350
    H             1.494696       -0.930129        3.586575
    H             0.324726       -2.215051        4.081187
    C             0.327613       -3.333867       -3.239758
    H             0.638054       -4.133479       -3.936438
    H            -0.775611       -3.306132       -3.143332
    H             0.681344       -2.349858       -3.611593
    Fe           -0.480268       -0.327108        0.013520
    O             0.081889       -1.505518        1.561550
    C             2.446562       -4.162538        0.316755
    C             3.823688       -3.592136        0.528948
    C             4.453522       -2.584467       -0.251674
    C             5.737690       -2.083628        0.148384
    C             3.857110       -1.987734       -1.415049
    C             6.353307       -1.031274       -0.529064
    H             6.230481       -2.537383        1.023674
    C             4.474059       -0.924734       -2.075755
    H            -2.128888       -5.495398       -1.202249
    C             5.720868       -0.432133       -1.637855
    H             7.333039       -0.661123       -0.188034
    H             3.979329       -0.457222       -2.941598
    H             6.193581        0.410602       -2.162216
    H             2.409114       -4.728921       -0.638915
    H             4.391409       -3.960250        1.400285
    H             2.238269       -4.892264        1.125285

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

110
ii'''' quintet 
    C             0.059039        6.140842       -2.443628
    C             0.802721        4.961729       -2.577537
    C             0.618774        3.864026       -1.702909
    C            -0.330601        3.967513       -0.655165
    C            -1.069397        5.164809       -0.531737
    C            -0.889199        6.239058       -1.411734
    C             1.465365        2.655637       -1.938472
    C             0.974872        1.547289       -2.670027
    C             2.785964        2.614573       -1.456535
    C             1.766062        0.399760       -2.836951
    C             3.566798        1.459048       -1.607650
    C             3.052850        0.320721       -2.257876
    C             3.827597       -0.960118       -2.277956
    C             4.647219       -1.248729       -3.387988
    C             3.769469       -1.889083       -1.198761
    C             5.410009       -2.426861       -3.447074
    C             4.537522       -3.066192       -1.272253
    C             5.356197       -3.337179       -2.381655
    C            -0.630674        2.824650        0.349290
    O             0.372572        1.829598        0.315624
    O             1.641310       -1.142005       -0.450370
    C             2.875746       -1.596409        0.030710
    H            -1.802392        5.255152        0.283192
    H            -1.484582        7.156753       -1.284588
    H             0.220622        6.979121       -3.139290
    H             1.550981        4.866672       -3.380380
    H            -0.046312        1.578856       -3.080171
    H             1.359252       -0.478674       -3.360020
    H             4.574546        1.421996       -1.170501
    H             3.183345        3.479652       -0.904090
    H             4.682401       -0.524013       -4.216953
    H             6.043004       -2.630316       -4.325094
    H             5.946464       -4.266525       -2.411743
    H             4.488876       -3.787102       -0.442821
    C             2.581582       -2.882940        0.841632
    C             3.293248       -3.228555        2.006432
    C             1.538190       -3.723443        0.402815
    C             2.963848       -4.394302        2.722405
    H             4.104168       -2.575647        2.362603
    C             1.204245       -4.881448        1.120071
    H             0.973586       -3.437062       -0.495531
    C             1.915561       -5.221217        2.285301
    H             3.525998       -4.649999        3.634661
    H             0.376601       -5.518731        0.771169
    H             1.650739       -6.127289        2.852838
    C             3.522589       -0.545230        0.955719
    C             2.712966        0.101421        1.911370
    C             4.895939       -0.242359        0.910810
    C             3.256842        1.061388        2.777174
    H             1.647704       -0.161690        1.995185
    C             5.444267        0.718674        1.779249
    H             5.540080       -0.754405        0.179999
    C             4.624843        1.381023        2.708239
    H             2.604519        1.559890        3.510518
    H             6.519321        0.952860        1.724225
    H             5.052648        2.138367        3.383966
    C            -0.591532        3.423995        1.772521
    C             0.671209        3.578101        2.379155
    C            -1.740678        3.848013        2.465597
    C             0.782811        4.145629        3.656827
    H             1.560074        3.229904        1.833069
    C            -1.629146        4.417896        3.747166
    H            -2.733508        3.722323        2.007108
    C            -0.368579        4.567532        4.347529
    H             1.776703        4.261340        4.118555
    H            -2.537393        4.741520        4.280070
    H            -0.282352        5.010742        5.352206
    C            -1.983034        2.155561        0.023256
    C            -2.643229        2.335236       -1.206596
    C            -2.509864        1.222388        0.944508
    C            -3.801204        1.595625       -1.510622
    H            -2.249441        3.059784       -1.934403
    C            -3.657427        0.479432        0.637018
    H            -1.996866        1.068247        1.904311
    C            -4.310929        0.660493       -0.595359
    H            -4.312782        1.759070       -2.472927
    H            -4.049521       -0.252359        1.358157
    H            -5.210586        0.073026       -0.832726
    C            -1.873737       -2.448478        0.023975
    C            -1.165460       -2.021527        1.185922
    C            -1.830085       -1.663772       -1.158911
    O            -1.127977       -0.620521       -1.378461
    O            -1.264468       -2.857369        2.245329
    O            -2.609288       -2.101056       -2.175107
    C            -0.434636       -2.549443        3.376770
    H            -0.614759       -3.359925        4.105189
    H             0.633819       -2.534442        3.080693
    H            -0.705772       -1.567489        3.814130
    C            -2.584488       -1.327479       -3.381835
    H            -3.319464       -1.804536       -4.055317
    H            -2.869510       -0.276842       -3.177270
    H            -1.575227       -1.345092       -3.841804
    Fe            0.301714        0.076451       -0.222508
    O            -0.495842       -0.951551        1.334724
    C            -2.815816       -3.643360        0.127463
    H            -2.327894       -4.439738        0.724590
    H            -3.018515       -4.047797       -0.881295
    C            -4.065400       -3.169934        0.815062
    C            -5.251935       -2.701084        0.191302
    C            -6.273271       -2.078765        0.986929
    C            -5.490911       -2.792079       -1.220677
    C            -7.432381       -1.561138        0.409148
    H            -6.118119       -2.001924        2.075524
    C            -6.658258       -2.276614       -1.787286
    H            -4.730599       -3.255067       -1.863114
    C            -7.636266       -1.650378       -0.985331
    H            -8.190657       -1.077247        1.044984
    H            -6.813802       -2.356252       -2.875241
    H            -8.549950       -1.238850       -1.441008
    H            -3.987712       -3.034410        1.907609

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

110
ii' septet 
    C            -6.772582        0.079858       -2.024603
    C            -5.578877        0.795875       -2.177745
    C            -4.418562        0.472961       -1.433894
    C            -4.471823       -0.589548       -0.497375
    C            -5.684790       -1.298245       -0.351442
    C            -6.821961       -0.980403       -1.104194
    C            -3.201766        1.305428       -1.670939
    C            -2.155686        0.862046       -2.516187
    C            -3.091189        2.569744       -1.066331
    C            -0.995877        1.637113       -2.676480
    C            -1.924218        3.333993       -1.215069
    C            -0.843620        2.859082       -1.981600
    C             0.454681        3.603203       -2.002574
    C             0.695253        4.535994       -3.031785
    C             1.444766        3.407748       -0.996728
    C             1.886025        5.279526       -3.079786
    C             2.633235        4.159482       -1.057748
    C             2.856446        5.091895       -2.084846
    C            -3.260934       -1.046566        0.357945
    O            -2.226237       -0.083632        0.354691
    O             0.707340        1.214896       -0.448441
    C             1.208803        2.385110        0.141688
    H            -5.736404       -2.118784        0.379070
    H            -7.749989       -1.556389       -0.963660
    H            -7.659980        0.349815       -2.618197
    H            -5.521365        1.631083       -2.893673
    H            -2.244306       -0.111063       -3.023327
    H            -0.164259        1.263837       -3.292731
    H            -1.830398        4.292982       -0.686524
    H            -3.908400        2.931433       -0.423770
    H            -0.077104        4.676334       -3.804708
    H             2.052143        6.002446       -3.893898
    H             3.796061        5.665990       -2.106963
    H             3.400854        4.006078       -0.285126
    C             2.537181        1.992775        0.832409
    C             2.944445        2.546968        2.061358
    C             3.363687        1.038086        0.204169
    C             4.160603        2.154494        2.651310
    H             2.303951        3.286323        2.564762
    C             4.577887        0.650760        0.788966
    H             3.032885        0.590566       -0.744246
    C             4.979182        1.205568        2.017442
    H             4.463311        2.592948        3.615696
    H             5.212671       -0.092004        0.288521
    H             5.929359        0.888984        2.475249
    C             0.224586        2.929324        1.194998
    C            -0.365913        2.021762        2.097436
    C            -0.058575        4.301264        1.325824
    C            -1.250157        2.473003        3.088092
    H            -0.113220        0.951906        2.042843
    C            -0.946707        4.755998        2.317033
    H             0.413928        5.019639        0.638872
    C            -1.552230        3.842524        3.195700
    H            -1.701489        1.747236        3.781660
    H            -1.166470        5.832286        2.400143
    H            -2.250129        4.197658        3.970314
    C            -3.738134       -1.159052        1.822857
    C            -3.803426        0.029890        2.576619
    C            -4.142428       -2.369479        2.416193
    C            -4.263698        0.008699        3.901116
    H            -3.472858        0.967452        2.106455
    C            -4.604240       -2.391089        3.745124
    H            -4.088841       -3.306324        1.840839
    C            -4.665415       -1.203751        4.492132
    H            -4.311389        0.946343        4.478068
    H            -4.913797       -3.346217        4.198392
    H            -5.024591       -1.221934        5.533198
    C            -2.687406       -2.371798       -0.186358
    C            -3.009478       -2.867115       -1.463603
    C            -1.705675       -3.044505        0.575127
    C            -2.361655       -4.007367       -1.972159
    H            -3.773819       -2.357539       -2.068053
    C            -1.055504       -4.177720        0.066738
    H            -1.440488       -2.658778        1.569494
    C            -1.380537       -4.664274       -1.212707
    H            -2.634409       -4.387914       -2.969600
    H            -0.288279       -4.684532        0.671583
    H            -0.868201       -5.552281       -1.614028
    C             1.780234       -2.576156       -0.495535
    C             1.563830       -1.896911        0.734763
    C             0.961193       -2.284800       -1.613269
    O             0.017415       -1.424106       -1.695202
    O             2.484939       -2.129797        1.695137
    O             1.234916       -3.002555       -2.729183
    C             2.376329       -1.343606        2.893058
    H             3.265526       -1.601170        3.495401
    H             2.383795       -0.262417        2.650167
    H             1.447351       -1.588827        3.446657
    C             0.454107       -2.701335       -3.892486
    H             0.812685       -3.390918       -4.678178
    H            -0.623998       -2.865130       -3.694741
    H             0.605179       -1.649069       -4.209621
    Fe           -0.520138       -0.124413       -0.325117
    O             0.578465       -1.145016        1.030527
    C             2.931204       -3.566499       -0.642342
    C             4.148869       -2.917549       -1.233087
    H             2.591595       -4.388011       -1.307978
    H             3.152092       -4.013608        0.344901
    C             5.325896       -2.540839       -0.536346
    C             5.519762       -2.775048        0.867332
    C             6.383408       -1.863083       -1.235404
    C             6.678563       -2.344697        1.515524
    H             4.724392       -3.266809        1.443275
    C             7.536333       -1.436963       -0.575808
    H             6.260239       -1.668628       -2.313197
    C             7.696412       -1.669522        0.808112
    H             6.794013       -2.527816        2.595959
    H             8.323625       -0.910125       -1.138192
    H             8.604546       -1.328190        1.328290
    H             4.083758       -2.643980       -2.300408

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

110
ii'' septet 
    C             0.355166        6.378551       -1.961303
    C             1.146884        5.227538       -2.059290
    C             0.823434        4.042054       -1.356735
    C            -0.320808        4.024916       -0.520319
    C            -1.106344        5.194996       -0.429740
    C            -0.784842        6.357863       -1.140559
    C             1.736442        2.873058       -1.533830
    C             1.442542        1.844679       -2.461445
    C             2.928600        2.792774       -0.792189
    C             2.286973        0.729194       -2.576186
    C             3.759461        1.667541       -0.894109
    C             3.427672        0.601343       -1.751693
    C             4.227990       -0.663142       -1.736426
    C             5.263370       -0.833711       -2.677761
    C             3.979361       -1.693517       -0.784230
    C             6.056700       -1.992874       -2.689424
    C             4.780622       -2.850457       -0.808834
    C             5.815079       -3.003286       -1.747349
    C            -0.786545        2.777350        0.274257
    O             0.232583        1.798446        0.346219
    O             1.725139       -1.033284       -0.418994
    C             2.845871       -1.532356        0.257937
    H            -1.992179        5.191464        0.221976
    H            -1.421954        7.251091       -1.045674
    H             0.627897        7.287167       -2.520567
    H             2.044733        5.224956       -2.697508
    H             0.528316        1.910915       -3.071266
    H             2.025326       -0.092170       -3.260088
    H             4.655486        1.592988       -0.262004
    H             3.175240        3.597606       -0.083055
    H             5.444424       -0.031004       -3.410196
    H             6.860256       -2.103525       -3.434416
    H             6.426444       -3.919344       -1.742748
    H             4.585831       -3.650000       -0.078983
    C             2.425106       -2.898880        0.852790
    C             2.899221       -3.366115        2.093689
    C             1.513340       -3.690792        0.125680
    C             2.465803       -4.605432        2.599515
    H             3.604418       -2.751658        2.673227
    C             1.073460       -4.921734        0.633749
    H             1.132164       -3.310085       -0.832190
    C             1.548016       -5.384099        1.874637
    H             2.841492       -4.957412        3.573438
    H             0.346080       -5.518667        0.061826
    H             1.199365       -6.348063        2.277590
    C             3.260358       -0.582399        1.399614
    C             2.254610       -0.046688        2.229392
    C             4.605066       -0.269311        1.670613
    C             2.583731        0.815556        3.285295
    H             1.201834       -0.319900        2.061528
    C             4.937714        0.594654        2.729574
    H             5.398750       -0.695967        1.038774
    C             3.927777        1.147417        3.534239
    H             1.781968        1.227948        3.916899
    H             5.994428        0.839050        2.922403
    H             4.187380        1.828641        4.359893
    C            -1.060208        3.217773        1.728901
    C             0.043907        3.311019        2.599782
    C            -2.339337        3.561085        2.205287
    C            -0.128106        3.739631        3.924100
    H             1.036156        3.026998        2.219925
    C            -2.512145        3.991270        3.533552
    H            -3.211387        3.481261        1.538393
    C            -1.408692        4.081062        4.397405
    H             0.744459        3.809675        4.593512
    H            -3.519707        4.252496        3.894278
    H            -1.545379        4.415110        5.438049
    C            -2.017588        2.135610       -0.399799
    C            -2.387075        2.424084       -1.727182
    C            -2.716233        1.121377        0.293217
    C            -3.426393        1.709434       -2.350566
    H            -1.857640        3.213792       -2.280100
    C            -3.750945        0.408063       -0.326666
    H            -2.430569        0.880714        1.326929
    C            -4.107027        0.696394       -1.656091
    H            -3.708843        1.956277       -3.386845
    H            -4.281377       -0.380946        0.224888
    H            -4.917306        0.127735       -2.137772
    C            -1.814814       -2.444543       -0.803602
    C            -1.349454       -2.137204        0.502727
    C            -1.533032       -1.557384       -1.874543
    O            -0.813453       -0.500517       -1.855563
    O            -1.588379       -3.076443        1.450686
    O            -2.077538       -1.905504       -3.062921
    C            -0.990765       -2.849752        2.737264
    H            -1.260036       -3.730541        3.346799
    H             0.111250       -2.774934        2.643579
    H            -1.382754       -1.921961        3.200236
    C            -1.778881       -1.055614       -4.178163
    H            -2.329947       -1.484547       -5.034706
    H            -2.113862       -0.018340       -3.979285
    H            -0.689905       -1.046875       -4.389965
    Fe            0.306694        0.109842       -0.367503
    O            -0.758480       -1.070118        0.874522
    C            -2.671762       -3.679641       -1.077126
    H            -2.634700       -4.324131       -0.176071
    H            -2.223746       -4.257583       -1.911512
    C            -4.089948       -3.321278       -1.433695
    C            -5.061325       -2.839747       -0.516444
    C            -6.318865       -2.342677       -0.997219
    C            -4.835300       -2.787512        0.900527
    C            -7.269688       -1.807433       -0.127502
    H            -6.518504       -2.377062       -2.080845
    C            -5.798528       -2.255620        1.761431
    H            -3.884041       -3.157393        1.308545
    C            -7.018800       -1.754811        1.260915
    H            -8.220821       -1.421701       -0.527937
    H            -5.597422       -2.221929        2.844322
    H            -7.768483       -1.328964        1.945367
    H            -4.361114       -3.317366       -2.501535

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

110
ii''' septet 
    C            -6.014311        1.590309       -2.818284
    C            -4.633461        1.820837       -2.843475
    C            -3.754985        1.197286       -1.924149
    C            -4.295045        0.341578       -0.927505
    C            -5.689833        0.119434       -0.918622
    C            -6.544500        0.721760       -1.850758
    C            -2.302494        1.506545       -2.074700
    C            -1.381079        0.537006       -2.541617
    C            -1.828646        2.801799       -1.799160
    C            -0.012691        0.840602       -2.628362
    C            -0.457993        3.096374       -1.869707
    C             0.474386        2.105644       -2.230125
    C             1.944064        2.342733       -2.084561
    C             2.718246        2.675303       -3.213622
    C             2.578857        2.239204       -0.812377
    C             4.094391        2.939336       -3.101302
    C             3.955985        2.504718       -0.714450
    C             4.710095        2.866219       -1.843861
    C            -3.440506       -0.378781        0.149692
    O            -2.191553        0.264190        0.327600
    O             0.984893        0.724020        0.083998
    C             1.750291        1.842315        0.436331
    H            -6.117436       -0.535924       -0.146119
    H            -7.626682        0.521925       -1.809925
    H            -6.671368        2.084566       -3.550886
    H            -4.198719        2.490702       -3.602245
    H            -1.736543       -0.469760       -2.807054
    H             0.703075        0.062565       -2.931688
    H            -0.102272        4.095370       -1.581424
    H            -2.536502        3.573330       -1.459983
    H             2.219193        2.741429       -4.193535
    H             4.678854        3.207367       -3.995450
    H             5.785236        3.079052       -1.736466
    H             4.448596        2.416537        0.264659
    C             2.654648        1.387279        1.606830
    C             2.840937        2.149389        2.775222
    C             3.283402        0.129344        1.500636
    C             3.647662        1.663108        3.820963
    H             2.349249        3.127858        2.874687
    C             4.083106       -0.355837        2.543798
    H             3.134095       -0.470090        0.591865
    C             4.268589        0.408755        3.710082
    H             3.782753        2.270172        4.730297
    H             4.549777       -1.346071        2.444328
    H             4.893883        0.024782        4.531779
    C             0.862014        3.018853        0.883071
    C            -0.372778        2.765841        1.507467
    C             1.280796        4.353317        0.712982
    C            -1.192453        3.827624        1.919553
    H            -0.714434        1.732165        1.655899
    C             0.463200        5.417639        1.129402
    H             2.247531        4.560089        0.229100
    C            -0.782747        5.158414        1.726040
    H            -2.161762        3.612125        2.395968
    H             0.799501        6.455780        0.978837
    H            -1.430343        5.990793        2.043517
    C            -4.174887       -0.263387        1.504206
    C            -4.051225        0.948347        2.212798
    C            -4.979497       -1.287890        2.036736
    C            -4.715648        1.132235        3.433598
    H            -3.418004        1.739226        1.785074
    C            -5.648327       -1.104036        3.260833
    H            -5.081549       -2.240573        1.495145
    C            -5.517367        0.104316        3.963837
    H            -4.608103        2.084051        3.978034
    H            -6.272590       -1.915543        3.667400
    H            -6.037649        0.245867        4.924251
    C            -3.180505       -1.847394       -0.247425
    C            -3.455936       -2.348845       -1.532764
    C            -2.528830       -2.687268        0.683743
    C            -3.069632       -3.654128       -1.888229
    H            -3.977294       -1.713845       -2.264079
    C            -2.137582       -3.985449        0.328931
    H            -2.310126       -2.305985        1.690980
    C            -2.401664       -4.473180       -0.963646
    H            -3.298661       -4.032606       -2.897400
    H            -1.617685       -4.619139        1.063780
    H             2.928899       -2.359569       -1.770211
    C             1.360573       -3.107990        0.259979
    C             0.994698       -2.388933        1.433506
    C             0.692262       -2.826440       -0.953887
    O            -0.112112       -1.862551       -1.193371
    O             1.670870       -2.741620        2.549145
    O             0.967207       -3.659146       -1.991286
    C             1.355340       -2.006816        3.742857
    H             2.074445       -2.357231        4.504632
    H             1.475455       -0.918604        3.575736
    H             0.315529       -2.213021        4.069424
    C             0.369831       -3.333218       -3.253307
    H             0.682059       -4.136370       -3.945099
    H            -0.734150       -3.298615       -3.168016
    H             0.733710       -2.352622       -3.624348
    Fe           -0.481384       -0.335430       -0.003945
    O             0.084382       -1.503721        1.544911
    C             2.462670       -4.157494        0.322252
    C             3.850024       -3.603955        0.532256
    C             4.480468       -2.588563       -0.237413
    C             5.768393       -2.095389        0.161863
    C             3.881132       -1.973052       -1.389906
    C             6.380519       -1.031766       -0.500758
    H             6.266124       -2.563907        1.026755
    C             4.495724       -0.899448       -2.036898
    H            -2.089885       -5.490812       -1.246029
    C             5.743758       -0.412964       -1.596847
    H             7.362595       -0.668505       -0.158579
    H             3.997861       -0.420277       -2.894750
    H             6.215374        0.437201       -2.110153
    H             2.422350       -4.737528       -0.625725
    H             4.426669       -4.005440        1.382495
    H             2.246771       -4.876557        1.138632

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

110
ii'''' septet 
    C            -0.105181        6.124579        2.434401
    C            -0.847490        4.944581        2.567661
    C            -0.660665        3.846665        1.693796
    C             0.291670        3.950494        0.649045
    C             1.028419        5.149044        0.525381
    C             0.844381        6.223834        1.403791
    C            -1.510128        2.639558        1.926558
    C            -1.033920        1.540488        2.681532
    C            -2.822224        2.593470        1.421976
    C            -1.830188        0.396760        2.851440
    C            -3.606963        1.441113        1.574721
    C            -3.105969        0.311231        2.249516
    C            -3.877703       -0.971368        2.262591
    C            -4.708795       -1.264937        3.362674
    C            -3.802622       -1.899216        1.183537
    C            -5.466851       -2.446600        3.410996
    C            -4.565363       -3.080259        1.246250
    C            -5.396280       -3.355666        2.345361
    C             0.601249        2.806179       -0.350266
    O            -0.394363        1.802687       -0.312351
    O            -1.678824       -1.118952        0.462898
    C            -2.895931       -1.601383       -0.034993
    H             1.763590        5.239319       -0.287583
    H             1.438272        7.142500        1.276888
    H            -0.269270        6.963035        3.129236
    H            -1.597720        4.849398        3.368626
    H            -0.020496        1.577556        3.110228
    H            -1.433474       -0.475268        3.392824
    H            -4.606618        1.399021        1.119776
    H            -3.209053        3.452071        0.852222
    H            -4.757009       -0.541556        4.192116
    H            -6.109243       -2.654115        4.281184
    H            -5.982468       -4.287774        2.367745
    H            -4.502070       -3.800585        0.417254
    C            -2.561686       -2.889420       -0.827206
    C            -3.249240       -3.261643       -1.998121
    C            -1.505898       -3.701741       -0.365528
    C            -2.884588       -4.427225       -2.697077
    H            -4.068696       -2.629744       -2.372273
    C            -1.135675       -4.858433       -1.066923
    H            -0.960099       -3.395070        0.537694
    C            -1.823953       -5.225842       -2.237588
    H            -3.428552       -4.704780       -3.613932
    H            -0.297855       -5.472378       -0.701106
    H            -1.531049       -6.131081       -2.792455
    C            -3.543277       -0.569273       -0.980116
    C            -2.728713        0.073999       -1.933987
    C            -4.919699       -0.279013       -0.953181
    C            -3.272378        1.017708       -2.817415
    H            -1.659825       -0.178709       -2.001662
    C            -5.467594        0.666072       -1.839334
    H            -5.566847       -0.788400       -0.223187
    C            -4.644280        1.324552       -2.767496
    H            -2.616996        1.513944       -3.549570
    H            -6.545363        0.890447       -1.799016
    H            -5.071818        2.069128       -3.457424
    C             0.556541        3.398328       -1.776140
    C            -0.707449        3.540262       -2.383187
    C             1.702513        3.828504       -2.470683
    C            -0.823341        4.102434       -3.662862
    H            -1.594013        3.187166       -1.836495
    C             1.586465        4.393151       -3.754113
    H             2.696261        3.711844       -2.011873
    C             0.324740        4.530966       -4.354905
    H            -1.818102        4.208778       -4.124924
    H             2.492163        4.721962       -4.288117
    H             0.235079        4.970131       -5.361039
    C             1.957983        2.148432       -0.020452
    C             2.616569        2.339975        1.208466
    C             2.492750        1.215455       -0.937668
    C             3.783339        1.614771        1.513819
    H             2.215516        3.062854        1.933908
    C             3.649581        0.487237       -0.628824
    H             1.980589        1.052116       -1.896487
    C             4.303398        0.682842        0.601280
    H             4.294347        1.787767        2.474721
    H             4.049694       -0.243858       -1.346334
    H             5.210620        0.107815        0.839327
    C             1.935712       -2.424498       -0.001424
    C             1.207824       -2.023586       -1.156885
    C             1.854250       -1.652851        1.184142
    O             1.102389       -0.641213        1.406867
    O             1.338453       -2.844114       -2.224160
    O             2.647242       -2.055352        2.203218
    C             0.501140       -2.554605       -3.354874
    H             0.711422       -3.351374       -4.090373
    H            -0.568160       -2.578257       -3.062732
    H             0.740047       -1.560047       -3.782617
    C             2.581441       -1.288240        3.412318
    H             3.336768       -1.731732        4.086216
    H             2.816981       -0.224449        3.212232
    H             1.573114       -1.355770        3.869779
    Fe           -0.307190        0.056671        0.242378
    O             0.488268       -0.982489       -1.297418
    C             2.922567       -3.585079       -0.111549
    H             2.444831       -4.399569       -0.693486
    H             3.138978       -3.975875        0.900206
    C             4.169556       -3.124471       -0.813277
    C             5.349768       -2.631367       -0.195425
    C             6.375403       -2.026872       -0.999352
    C             5.575788       -2.674474        1.221256
    C             7.524579       -1.481947       -0.426494
    H             6.230793       -1.984646       -2.091367
    C             6.734597       -2.134160        1.782816
    H             4.811348       -3.119642        1.871596
    C             7.716663       -1.526291        0.971878
    H             8.285330       -1.012320       -1.070231
    H             6.879060       -2.178400        2.874423
    H             8.623231       -1.094576        1.423074
    H             4.099336       -3.028215       -1.910402

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

110
iii' quintet 
    C            -5.139959       -1.568045       -3.256423
    C            -4.192155       -0.536965       -3.295416
    C            -3.507202       -0.099533       -2.135921
    C            -3.770939       -0.746003       -0.890674
    C            -4.747385       -1.768338       -0.872667
    C            -5.425125       -2.184072       -2.027153
    C            -2.479639        0.970461       -2.311936
    C            -1.296889        0.661528       -3.015075
    C            -2.598550        2.252286       -1.739206
    C            -0.184079        1.508672       -2.946070
    C            -1.497250        3.119315       -1.703574
    C            -0.246232        2.717262       -2.220172
    C             0.990166        3.550234       -2.073204
    C             1.153618        4.614715       -2.985969
    C             2.007879        3.301484       -1.099902
    C             2.302503        5.420952       -2.985897
    C             3.162232        4.110482       -1.133013
    C             3.319267        5.154506       -2.059468
    C            -3.042189       -0.384646        0.437989
    O            -1.927403        0.408690        0.223099
    O             1.483529        0.988138       -0.617505
    C             1.837073        2.205030       -0.014016
    H            -4.970630       -2.272657        0.078257
    H            -6.172564       -2.990603       -1.963527
    H            -5.659414       -1.880064       -4.176184
    H            -3.965418       -0.031383       -4.247720
    H            -1.210132       -0.313083       -3.514982
    H             0.770800        1.208189       -3.401219
    H            -1.588319        4.091935       -1.198938
    H            -3.539295        2.536515       -1.245804
    H             0.353314        4.794299       -3.721666
    H             2.403269        6.241694       -3.713563
    H             4.240029        5.759239       -2.049272
    H             3.965343        3.919969       -0.407683
    C             3.128836        1.985236        0.814054
    C             3.539377        2.890529        1.815258
    C             3.868414        0.805447        0.624302
    C             4.672673        2.624713        2.600393
    H             2.949812        3.803529        1.994814
    C             4.998608        0.530394        1.414572
    H             3.515756        0.101498       -0.141678
    C             5.406339        1.439978        2.405268
    H             4.977378        3.340918        3.380281
    H             5.559056       -0.403742        1.251162
    H             6.289003        1.225612        3.028866
    C             0.746572        2.607476        1.018220
    C             0.455023        1.674143        2.044300
    C             0.078878        3.844933        1.023939
    C            -0.508503        1.965461        3.022037
    H             1.027666        0.737310        2.104317
    C            -0.891794        4.132119        2.001188
    H             0.327593        4.596384        0.260581
    C            -1.193535        3.191247        2.999603
    H            -0.716862        1.232250        3.816504
    H            -1.412186        5.103074        1.982308
    H            -1.957006        3.412842        3.760833
    C            -4.045507        0.406010        1.323069
    C            -3.850661        1.789020        1.482198
    C            -5.121717       -0.211179        1.991500
    C            -4.733773        2.550334        2.266268
    H            -2.970433        2.239838        1.005304
    C            -6.004337        0.546516        2.778067
    H            -5.261616       -1.300813        1.923568
    C            -5.818825        1.934507        2.912156
    H            -4.563487        3.633173        2.380457
    H            -6.837916        0.047706        3.298003
    H            -6.511088        2.528962        3.529445
    C            -2.527705       -1.624775        1.217899
    C            -2.328615       -2.900656        0.659663
    C            -2.045370       -1.390372        2.525617
    C            -1.646369       -3.906522        1.370741
    H            -2.709929       -3.118767       -0.346292
    C            -1.375174       -2.389989        3.242077
    H            -2.190654       -0.393550        2.966426
    C            -1.162745       -3.656877        2.664861
    H            -1.499688       -4.893741        0.904284
    H            -1.013596       -2.180324        4.261802
    H            -0.632955       -4.444398        3.223519
    C             1.067773       -3.255511       -0.415982
    C             1.328913       -2.447833        0.817114
    C            -0.045386       -2.773078       -1.286197
    O            -0.370041       -1.593719       -1.426315
    O             2.210763       -3.031029        1.637994
    O            -0.618380       -3.753777       -2.002910
    C             2.615525       -2.242545        2.779335
    H             3.357929       -2.859870        3.314034
    H             3.068682       -1.289024        2.441326
    H             1.738338       -2.029448        3.420836
    C            -1.631620       -3.333307       -2.946891
    H            -2.082164       -4.263749       -3.332737
    H            -2.392953       -2.698324       -2.453211
    H            -1.165708       -2.756507       -3.770631
    Fe           -0.139428        0.159684       -0.181343
    O             0.827881       -1.356796        1.081522
    C             1.500067       -4.714999       -0.450792
    C             2.312301       -3.762718       -1.258629
    H             0.827349       -5.402052       -0.982468
    H             1.920539       -5.084812        0.494796
    C             3.697240       -3.298308       -0.953605
    C             4.561467       -4.007287       -0.095381
    C             4.160998       -2.115790       -1.571745
    C             5.867514       -3.546457        0.135992
    H             4.212067       -4.932880        0.386331
    C             5.465109       -1.655207       -1.340751
    H             3.483022       -1.544717       -2.226377
    C             6.323150       -2.371633       -0.487097
    H             6.536170       -4.112218        0.803536
    H             5.808102       -0.724259       -1.817037
    H             7.347922       -2.011478       -0.306561
    H             2.069490       -3.740367       -2.335325

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

110
iii'' quintet 
    C             6.807759       -0.057562       -1.430542
    C             5.702842       -0.915428       -1.502568
    C             4.440191       -0.544126       -0.982676
    C             4.294330        0.714791       -0.344080
    C             5.418040        1.568595       -0.286345
    C             6.657770        1.201712       -0.825881
    C             3.310984       -1.504612       -1.154489
    C             2.309207       -1.260811       -2.119059
    C             3.217886       -2.662633       -0.359087
    C             1.187587       -2.098565       -2.205444
    C             2.099055       -3.503579       -0.449399
    C             1.047639       -3.208066       -1.340962
    C            -0.167611       -4.077003       -1.422227
    C            -0.109530       -5.200365       -2.273550
    C            -1.355795       -3.825739       -0.678449
    C            -1.196201       -6.080028       -2.405640
    C            -2.433927       -4.722921       -0.817730
    C            -2.364582       -5.837845       -1.670312
    C             2.964893        1.188728        0.312943
    O             2.059930        0.138252        0.479043
    O            -1.094371       -1.439051       -0.389620
    C            -1.437079       -2.615078        0.290831
    H             5.318475        2.544415        0.211474
    H             7.510769        1.895558       -0.760515
    H             7.778981       -0.368682       -1.846521
    H             5.796725       -1.901775       -1.984564
    H             2.382411       -0.370022       -2.761054
    H             0.386583       -1.882799       -2.927517
    H             2.013604       -4.376493        0.213469
    H             4.003197       -2.867912        0.384491
    H             0.818484       -5.378574       -2.840137
    H            -1.125215       -6.949698       -3.077843
    H            -3.228302       -6.516470       -1.753937
    H            -3.351604       -4.548701       -0.238090
    C            -2.888458       -2.432279        0.799498
    C            -3.323993       -2.829075        2.078126
    C            -3.813916       -1.821122       -0.072038
    C            -4.654569       -2.608998        2.482185
    H            -2.614752       -3.310190        2.767967
    C            -5.141864       -1.609751        0.323501
    H            -3.457729       -1.506636       -1.063844
    C            -5.567884       -1.997173        1.608382
    H            -4.976346       -2.918671        3.489397
    H            -5.854897       -1.138801       -0.372993
    H            -6.609837       -1.827459        1.923236
    C            -0.499412       -2.861723        1.496316
    C            -0.005431       -1.756829        2.217933
    C            -0.142298       -4.156300        1.922287
    C             0.868245       -1.933117        3.302910
    H            -0.310696       -0.736092        1.934979
    C             0.723650       -4.338495        3.014452
    H            -0.530397       -5.030922        1.378457
    C             1.243122       -3.227035        3.701229
    H             1.255996       -1.049581        3.832799
    H             1.003668       -5.358412        3.323267
    H             1.933428       -3.370335        4.547489
    C             3.319594        1.707125        1.729031
    C             3.429837        0.746742        2.754405
    C             3.555150        3.060577        2.034597
    C             3.769002        1.130980        4.059760
    H             3.228955       -0.304246        2.499660
    C             3.892292        3.448827        3.344773
    H             3.462187        3.823739        1.246241
    C             4.000053        2.486553        4.361563
    H             3.854303        0.368125        4.850706
    H             4.066708        4.513181        3.570339
    H             4.261866        2.790751        5.387467
    C             2.287689        2.280708       -0.542494
    C             2.644049        2.548355       -1.877400
    C             1.171525        2.949451        0.004530
    C             1.897541        3.457058       -2.650988
    H             3.518165        2.043682       -2.315529
    C             0.421381        3.848303       -0.763865
    H             0.881440        2.742639        1.043629
    C             0.778718        4.105755       -2.100753
    H             2.203819        3.668015       -3.688687
    H            -0.446477        4.351401       -0.310729
    H             0.196794        4.819091       -2.706809
    C            -2.395927        1.515065       -1.262790
    C            -2.151092        1.219050        0.187245
    C            -1.263203        1.268583       -2.207944
    O            -0.170375        0.760113       -1.946888
    O            -3.289668        1.091922        0.874432
    O            -1.558492        1.645232       -3.466540
    C            -3.162090        0.818215        2.283415
    H            -4.195191        0.762272        2.666202
    H            -2.649072       -0.151848        2.427609
    H            -2.591797        1.625894        2.782065
    C            -0.531719        1.401715       -4.448580
    H            -0.931293        1.794940       -5.399843
    H             0.400247        1.924843       -4.159133
    H            -0.328465        0.315295       -4.529456
    Fe            0.400952       -0.295417       -0.223379
    O            -1.045542        1.155749        0.730286
    C            -3.820484        1.405786       -1.816471
    H            -4.551740        1.005253       -1.100637
    H            -3.903272        1.033853       -2.847809
    C            -3.301187        2.782794       -1.610006
    C            -3.767311        3.741895       -0.567868
    C            -3.118085        4.993911       -0.471285
    C            -4.842201        3.471871        0.306360
    C            -3.504283        5.935083        0.494575
    H            -2.303423        5.231347       -1.173452
    C            -5.232018        4.413650        1.271104
    H            -5.379947        2.516355        0.231299
    C            -4.559754        5.643846        1.376267
    H            -2.981497        6.902245        0.556096
    H            -6.073292        4.185975        1.944429
    H            -4.865922        6.379447        2.136262
    H            -2.900993        3.272324       -2.511582

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

110
iii''' quintet 
    C             5.783828       -0.080970       -3.533260
    C             4.424279       -0.416786       -3.560519
    C             3.604664       -0.285032       -2.414515
    C             4.178338        0.166359       -1.197558
    C             5.549822        0.504742       -1.190772
    C             6.347004        0.395807       -2.337593
    C             2.157307       -0.618673       -2.553518
    C             1.189442        0.406045       -2.588890
    C             1.728878       -1.957945       -2.640257
    C            -0.178529        0.094089       -2.587585
    C             0.362900       -2.270945       -2.641962
    C            -0.610009       -1.251644       -2.563625
    C            -2.069992       -1.580500       -2.529024
    C            -2.766057       -1.564521       -3.756432
    C            -2.771527       -1.917945       -1.334804
    C            -4.129988       -1.891196       -3.834487
    C            -4.131716       -2.271738       -1.436871
    C            -4.811742       -2.258387       -2.666559
    C             3.379966        0.281124        0.134873
    O             2.170036       -0.414334        0.079768
    O            -1.450912       -0.598828        0.179892
    C            -2.048073       -1.861943        0.038154
    H             6.006366        0.849193       -0.250914
    H             7.412937        0.669651       -2.292064
    H             6.399375       -0.187974       -4.440318
    H             3.961065       -0.780070       -4.491913
    H             1.511947        1.456630       -2.538785
    H            -0.926148        0.900312       -2.568830
    H             0.042617       -3.321746       -2.661340
    H             2.477950       -2.764524       -2.637246
    H            -2.208190       -1.296246       -4.667937
    H            -4.649827       -1.868429       -4.805183
    H            -5.877485       -2.533793       -2.704478
    H            -4.677576       -2.560874       -0.527659
    C            -3.047734       -1.997922        1.216272
    C            -3.013156       -3.051706        2.149386
    C            -3.998040       -0.969755        1.404127
    C            -3.888326       -3.066039        3.253400
    H            -2.291156       -3.870503        2.019258
    C            -4.871916       -0.980687        2.499472
    H            -4.053104       -0.162719        0.660245
    C            -4.815447       -2.029366        3.438093
    H            -3.838888       -3.898119        3.973820
    H            -5.607431       -0.169037        2.620942
    H            -5.499429       -2.040490        4.301421
    C            -1.010196       -2.998065        0.129132
    C             0.137738       -2.822173        0.923513
    C            -1.206020       -4.236343       -0.513048
    C             1.099359       -3.838863        1.034738
    H             0.279009       -1.881099        1.483687
    C            -0.250221       -5.259891       -0.399610
    H            -2.108348       -4.390691       -1.124752
    C             0.913045       -5.059917        0.365291
    H             1.993539       -3.670312        1.653462
    H            -0.410879       -6.217362       -0.920424
    H             1.668018       -5.857863        0.445660
    C             4.241505       -0.400616        1.227936
    C             4.203669       -1.808474        1.281699
    C             5.066064        0.293226        2.132332
    C             4.968186       -2.509731        2.224416
    H             3.551638       -2.333288        0.568229
    C             5.832385       -0.408503        3.082511
    H             5.107343        1.392946        2.102708
    C             5.785117       -1.810508        3.133709
    H             4.930558       -3.610989        2.251784
    H             6.468274        0.149061        3.788849
    H             6.383637       -2.358999        3.878312
    C             3.090238        1.758473        0.475506
    C             3.277937        2.811693       -0.438098
    C             2.505946        2.048102        1.727982
    C             2.885968        4.123833       -0.112097
    H             3.741217        2.605306       -1.414378
    C             2.103432        3.350826        2.051551
    H             2.351552        1.230884        2.445961
    C             2.291180        4.398633        1.130146
    H             3.056601        4.938301       -0.834854
    H             1.645372        3.553877        3.032998
    H            -4.438894        4.621497        0.311253
    C            -1.562947        2.399710        1.635568
    C            -1.087776        1.250629        2.467221
    C            -0.738884        2.783510        0.450091
    O            -0.029720        2.012749       -0.204063
    O            -1.935844        0.978286        3.470448
    O            -0.946591        4.044165        0.056314
    C            -1.669620       -0.236111        4.205053
    H            -2.489493       -0.324186        4.937825
    H            -1.680932       -1.099195        3.511382
    H            -0.686015       -0.175227        4.710550
    C            -0.479134        4.374177       -1.268124
    H            -0.729125        5.439404       -1.413043
    H             0.612171        4.206658       -1.339752
    H            -1.010764        3.746306       -2.011438
    Fe            0.360048       -0.024806        0.168759
    O            -0.055460        0.600408        2.287716
    C            -2.514008        3.442851        2.236533
    C            -3.109075        2.423279        1.333391
    C            -3.556566        2.670556       -0.073425
    C            -3.287311        1.683577       -1.049523
    C            -4.234440        3.847689       -0.445761
    C            -3.709454        1.868991       -2.375480
    H            -2.712620        0.784140       -0.760271
    C            -4.648158        4.033956       -1.775987
    H             1.980392        5.424370        1.383906
    C            -4.389967        3.044552       -2.741892
    H            -3.504887        1.081940       -3.118457
    H            -5.178642        4.956819       -2.059504
    H            -4.721075        3.190832       -3.782226
    H            -2.371713        4.464924        1.857831
    H            -3.595675        1.572437        1.837254
    H            -2.699604        3.342433        3.315187

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

110
iii'''' quintet 
    C            -5.952385        2.199946       -2.568346
    C            -4.577276        2.459494       -2.639164
    C            -3.657278        1.823016       -1.773723
    C            -4.139057        0.918298       -0.791229
    C            -5.526488        0.662690       -0.740297
    C            -6.427341        1.283504       -1.616078
    C            -2.206201        2.116771       -1.973679
    C            -1.398263        1.219847       -2.704675
    C            -1.618458        3.290298       -1.464000
    C            -0.021905        1.447139       -2.831289
    C            -0.237186        3.504256       -1.572715
    C             0.590763        2.558981       -2.214454
    C             2.076709        2.730094       -2.278495
    C             2.635289        3.222169       -3.476932
    C             2.941510        2.414168       -1.189261
    C             4.017944        3.430021       -3.613869
    C             4.323234        2.644905       -1.336613
    C             4.864164        3.148698       -2.532259
    C            -3.201301        0.204821        0.222350
    O            -1.963221        0.860291        0.308795
    O             1.546062        0.724436       -0.243987
    C             2.355937        1.809263        0.114154
    H            -5.912040       -0.033040        0.018990
    H            -7.503326        1.059075       -1.544328
    H            -6.647946        2.707554       -3.255115
    H            -4.183863        3.164480       -3.388915
    H            -1.847130        0.315527       -3.141215
    H             0.598787        0.727217       -3.381019
    H             0.212377        4.398946       -1.120634
    H            -2.243918        4.010505       -0.915175
    H             1.955778        3.455189       -4.312388
    H             4.427016        3.818329       -4.559964
    H             5.949939        3.315575       -2.614149
    H             4.993583        2.419051       -0.494513
    C             3.471825        1.235185        1.026068
    C             3.796930        1.767150        2.288165
    C             4.158272        0.082265        0.584871
    C             4.775215        1.156216        3.096721
    H             3.279500        2.668226        2.648193
    C             5.143976       -0.516866        1.380092
    H             3.904189       -0.344591       -0.394749
    C             5.451765        0.012079        2.647956
    H             5.008815        1.585141        4.084448
    H             5.677304       -1.407106        1.010269
    H             6.221172       -0.462765        3.277165
    C             1.586959        2.902950        0.886082
    C             0.500767        2.552452        1.708729
    C             1.975077        4.256769        0.823979
    C            -0.221432        3.532943        2.407092
    H             0.205136        1.496401        1.810322
    C             1.263118        5.240700        1.530564
    H             2.831104        4.545715        0.195303
    C             0.151556        4.884324        2.314873
    H            -1.080050        3.231416        3.026907
    H             1.572288        6.295610        1.457467
    H            -0.417006        5.656841        2.856242
    C            -3.863048        0.284797        1.617001
    C            -3.634001        1.446411        2.380259
    C            -4.694515       -0.722738        2.142402
    C            -4.225086        1.600605        3.643039
    H            -2.972266        2.216483        1.957143
    C            -5.286105       -0.571791        3.409918
    H            -4.870895       -1.642083        1.562476
    C            -5.053911        0.589815        4.164613
    H            -4.039089        2.516420        4.227389
    H            -5.929639       -1.371551        3.810377
    H            -5.515849        0.707252        5.157794
    C            -2.918470       -1.250322       -0.202926
    C            -3.129107       -1.717223       -1.514310
    C            -2.272272       -2.100537        0.722531
    C            -2.678459       -2.992010       -1.901273
    H            -3.650200       -1.073411       -2.238767
    C            -1.840083       -3.376528        0.340715
    H            -2.103773       -1.744653        1.748982
    C            -2.027709       -3.825513       -0.977580
    H            -2.839205       -3.335561       -2.935680
    H            -1.341682       -4.026761        1.074562
    H            -1.663799       -4.819766       -1.278413
    C             1.858797       -2.418639        0.612319
    C             1.364351       -1.557741        1.736911
    C             1.495713       -1.930186       -0.765589
    O             0.382963       -1.528860       -1.121807
    O             2.130915       -1.655594        2.831535
    O             2.540779       -1.988012       -1.610412
    C             1.754705       -0.809780        3.937771
    H             2.520856       -0.980180        4.713542
    H             1.761208        0.249438        3.614940
    H             0.744915       -1.077796        4.307191
    C             2.356919       -1.353324       -2.892143
    H             3.244952       -1.621028       -3.490912
    H             1.425863       -1.708839       -3.374444
    H             2.305318       -0.258345       -2.730566
    Fe           -0.267810        0.220456       -0.041981
    O             0.342334       -0.862428        1.723523
    C             3.112863       -3.236518        0.809158
    H             3.689355       -3.036183        1.722121
    H             3.705885       -3.416581       -0.098686
    C             1.809943       -3.969482        0.943719
    C             1.291424       -4.995149       -0.002192
    C             0.407559       -5.977822        0.498938
    C             1.643577       -5.047572       -1.369856
    C            -0.127865       -6.967459       -0.338752
    H             0.136872       -5.963036        1.567119
    C             1.102151       -6.032255       -2.210252
    H             2.346970       -4.313010       -1.785806
    C             0.211499       -6.993955       -1.702503
    H            -0.817465       -7.719211        0.075575
    H             1.383539       -6.050240       -3.274843
    H            -0.211838       -7.764240       -2.365472
    H             1.480801       -4.138710        1.982357

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

110
ii-iii-TS'' quintet 
    C             4.821929       -1.851373        3.469248
    C             3.942303       -0.763425        3.425158
    C             3.377827       -0.291239        2.213072
    C             3.702409       -0.966113        0.997393
    C             4.603470       -2.053580        1.065977
    C             5.160735       -2.500240        2.271074
    C             2.420011        0.848729        2.331376
    C             1.261748        0.689138        3.125741
    C             2.598759        2.078653        1.665180
    C             0.231560        1.636496        3.094569
    C             1.570139        3.029874        1.636285
    C             0.335854        2.776815        2.272162
    C            -0.862297        3.651692        2.070165
    C            -1.089444        4.695424        2.991632
    C            -1.793321        3.444894        1.006681
    C            -2.211453        5.533797        2.893231
    C            -2.918771        4.289218        0.932143
    C            -3.133217        5.323465        1.858363
    C             3.108621       -0.605847       -0.396088
    O             2.035431        0.276293       -0.302448
    O            -1.156947        1.162007        0.576646
    C            -1.553395        2.346911       -0.062361
    H             4.855094       -2.591490        0.141231
    H             5.853270       -3.356615        2.271153
    H             5.246813       -2.183240        4.429671
    H             3.679483       -0.232183        4.353719
    H             1.127369       -0.243977        3.691457
    H            -0.710439        1.445840        3.630355
    H             1.700215        3.948444        1.047486
    H             3.527595        2.257374        1.105390
    H            -0.360659        4.839878        3.805165
    H            -2.364461        6.341275        3.626602
    H            -4.026448        5.961655        1.767231
    H            -3.650036        4.130988        0.126688
    C            -2.830929        2.030498       -0.880338
    C            -3.214330        2.798799       -1.998937
    C            -3.595331        0.899257       -0.539502
    C            -4.340208        2.443287       -2.760683
    H            -2.609867        3.672378       -2.289135
    C            -4.716019        0.535131       -1.304535
    H            -3.276700        0.296089        0.322408
    C            -5.092327        1.305566       -2.418787
    H            -4.622420        3.051778       -3.634820
    H            -5.292981       -0.359013       -1.028423
    H            -5.967988        1.017278       -3.022164
    C            -0.466564        2.794530       -1.074416
    C            -0.054697        1.857487       -2.048707
    C             0.114494        4.074482       -1.083467
    C             0.952922        2.174261       -2.969777
    H            -0.547615        0.874026       -2.099565
    C             1.120821        4.397700       -2.013325
    H            -0.219671        4.826581       -0.353561
    C             1.551978        3.445795       -2.951161
    H             1.274756        1.422106       -3.706326
    H             1.572151        5.402671       -1.998818
    H             2.349056        3.692464       -3.669552
    C             4.215432        0.079595       -1.241272
    C             4.113392        1.459731       -1.493905
    C             5.298548       -0.632818       -1.794255
    C             5.090624        2.123413       -2.254841
    H             3.232303        1.990694       -1.109896
    C             6.275820        0.027632       -2.555983
    H             5.371302       -1.721944       -1.656480
    C             6.180621        1.412380       -2.783409
    H             4.990555        3.204746       -2.441823
    H             7.113367       -0.546318       -2.983666
    H             6.947197        1.929874       -3.381769
    C             2.548503       -1.841640       -1.151873
    C             2.164711       -3.039926       -0.521894
    C             2.209171       -1.663114       -2.511537
    C             1.442171       -4.025023       -1.220109
    H             2.421526       -3.204662        0.533047
    C             1.494796       -2.643799       -3.212628
    H             2.497806       -0.725143       -3.009078
    C             1.100477       -3.831600       -2.568060
    H             1.147635       -4.950720       -0.700462
    H             1.243388       -2.481741       -4.273226
    H             0.534873       -4.602143       -3.115107
    C            -1.296556       -3.048869        0.368329
    C            -1.406925       -2.256436       -0.851650
    C            -0.286054       -2.668488        1.342336
    O             0.301363       -1.567995        1.418372
    O            -2.292512       -2.744054       -1.736493
    O             0.002029       -3.638848        2.238525
    C            -2.475779       -1.962313       -2.935119
    H            -3.248136       -2.494958       -3.517383
    H            -2.821066       -0.941436       -2.677042
    H            -1.524576       -1.903443       -3.499674
    C             0.991594       -3.302895        3.231839
    H             1.168929       -4.232404        3.800787
    H             1.928365       -2.943999        2.760867
    H             0.609735       -2.507263        3.902913
    Fe            0.271719        0.053461        0.172660
    O            -0.745369       -1.236926       -1.128464
    C            -2.013643       -4.375791        0.501179
    C            -2.947336       -3.504576        1.251620
    H            -1.459494       -5.124735        1.090002
    H            -2.379154       -4.772609       -0.458967
    C            -4.227529       -2.994313        0.810317
    C            -4.885198       -3.457890       -0.364629
    C            -4.900786       -2.031892        1.618332
    C            -6.166330       -3.000802       -0.692513
    H            -4.389651       -4.197607       -1.008569
    C            -6.179032       -1.576831        1.283308
    H            -4.398876       -1.650127        2.521786
    C            -6.824189       -2.063683        0.128562
    H            -6.664261       -3.382231       -1.597798
    H            -6.678437       -0.831339        1.921019
    H            -7.831458       -1.706457       -0.134877
    H            -2.683688       -3.312983        2.303872

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

110
ii-iii-TS''' quintet 
    C            -6.561731       -1.403266       -1.591077
    C            -5.673303       -0.321842       -1.648967
    C            -4.384703       -0.387181       -1.067708
    C            -3.989932       -1.569327       -0.389477
    C            -4.897624       -2.650250       -0.342645
    C            -6.164044       -2.581359       -0.937352
    C            -3.502700        0.809697       -1.215389
    C            -2.500109        0.846130       -2.209972
    C            -3.659447        1.925556       -0.372499
    C            -1.617432        1.932673       -2.289213
    C            -2.771575        3.008781       -0.448595
    C            -1.712148        3.007467       -1.377680
    C            -0.712458        4.120667       -1.408821
    C            -0.969780        5.223274       -2.249735
    C             0.470970        4.111882       -0.616253
    C            -0.089052        6.315235       -2.318857
    C             1.341371        5.216967       -0.692886
    C             1.071354        6.311202       -1.532180
    C            -2.604888       -1.736725        0.295068
    O            -1.955637       -0.503221        0.451453
    O             0.630833        1.725257       -0.396378
    C             0.773241        2.917229        0.324983
    H            -4.603309       -3.568651        0.186173
    H            -6.844337       -3.445665       -0.879403
    H            -7.558215       -1.326860       -2.053929
    H            -5.964489        0.608008       -2.163158
    H            -2.379777       -0.012513       -2.887919
    H            -0.803701        1.933017       -3.029556
    H            -2.872047        3.848401        0.253786
    H            -4.448910        1.913063        0.394421
    H            -1.888931        5.214292       -2.857168
    H            -0.312995        7.164333       -2.983756
    H             1.773767        7.158957       -1.568662
    H             2.253311        5.221456       -0.078335
    C             2.242257        2.965215        0.815092
    C             2.616991        3.393076        2.102989
    C             3.247629        2.541351       -0.079173
    C             3.969493        3.387045        2.493784
    H             1.843899        3.729345        2.809828
    C             4.595433        2.540715        0.305663
    H             2.942836        2.199100       -1.078852
    C             4.962829        2.958116        1.598802
    H             4.244889        3.718204        3.507872
    H             5.368779        2.210377       -0.406516
    H             6.021138        2.952923        1.904571
    C            -0.175293        2.953041        1.544629
    C            -0.396403        1.768019        2.274280
    C            -0.799345        4.138135        1.979857
    C            -1.260580        1.751875        3.379931
    H             0.125100        0.841476        1.987129
    C            -1.660421        4.128348        3.091240
    H            -0.623618        5.075356        1.430463
    C            -1.904566        2.932480        3.788094
    H            -1.428338        0.807920        3.920944
    H            -2.151287        5.062418        3.408147
    H            -2.588893        2.922656        4.651114
    C            -2.850003       -2.298751        1.714902
    C            -3.159071       -1.373257        2.731565
    C            -2.804086       -3.669631        2.030767
    C            -3.418876       -1.809588        4.038978
    H            -3.175020       -0.304793        2.471040
    C            -3.062308       -4.108908        3.342423
    H            -2.549978       -4.402773        1.249472
    C            -3.370251       -3.181351        4.350760
    H            -3.661587       -1.074313        4.823305
    H            -3.016288       -5.184653        3.576166
    H            -3.569962       -3.525171        5.378077
    C            -1.688001       -2.654185       -0.542729
    C            -1.943427       -2.965552       -1.891336
    C            -0.466305       -3.073492        0.027921
    C            -0.995290       -3.670160       -2.655430
    H            -2.893485       -2.652098       -2.348959
    C             0.482490       -3.770328       -0.730909
    H            -0.253024       -2.828497        1.077771
    C             0.223048       -4.069716       -2.080713
    H            -1.217829       -3.915656       -3.706644
    H             1.430433       -4.078732       -0.264087
    H             0.963433       -4.623304       -2.681123
    C             2.680104       -0.796505       -1.218655
    C             2.372318       -0.683259        0.206170
    C             1.591400       -0.795696       -2.190696
    O             0.371675       -0.655016       -1.966947
    O             3.465040       -0.498204        0.966454
    O             2.014202       -0.969103       -3.464095
    C             3.238828       -0.305932        2.373523
    H             2.631965        0.607032        2.533462
    H             2.720172       -1.181774        2.810230
    H             4.240591       -0.178184        2.818942
    C             0.982545       -0.978104       -4.466739
    H             1.500605       -1.158885       -5.425369
    H             0.247090       -1.779061       -4.255134
    H             0.453883       -0.004057       -4.488864
    Fe           -0.388306        0.170567       -0.252800
    O             1.243679       -0.771901        0.733802
    C             4.113743       -0.771730       -1.702249
    H             4.811221       -0.335089       -0.970233
    H             4.238000       -0.348410       -2.712686
    C             3.916928       -2.240409       -1.634040
    C             4.385503       -3.148130       -0.610699
    C             3.986476       -4.515675       -0.675127
    C             5.255008       -2.758480        0.447885
    C             4.410097       -5.439589        0.284885
    H             3.339611       -4.841384       -1.505121
    C             5.675851       -3.688036        1.405216
    H             5.598544       -1.717351        0.512147
    C             5.251067       -5.029473        1.338169
    H             4.084750       -6.489288        0.214657
    H             6.349500       -3.365962        2.214967
    H             5.582171       -5.754536        2.097554
    H             3.427028       -2.697646       -2.506973

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

110
ii-iii-TS'''' quintet 
    C             0.877265       -6.109976       -2.614493
    C             0.017118       -5.010414       -2.734611
    C             0.018007       -3.959140       -1.787460
    C             0.915077       -4.018780       -0.689821
    C             1.766318       -5.139770       -0.577067
    C             1.757514       -6.174356       -1.521718
    C            -0.956670       -2.844748       -1.999019
    C            -0.599379       -1.695998       -2.739684
    C            -2.257742       -2.929616       -1.466766
    C            -1.498700       -0.625591       -2.867286
    C            -3.151489       -1.856913       -1.586733
    C            -2.768999       -0.674805       -2.253533
    C            -3.677693        0.510313       -2.316773
    C            -4.450890        0.701772       -3.480738
    C            -3.785727        1.444582       -1.250326
    C            -5.342429        1.780515       -3.599757
    C            -4.690363        2.516671       -1.379739
    C            -5.468114        2.687305       -2.537648
    C             1.059056       -2.875156        0.348779
    O            -0.048287       -2.016268        0.327525
    O            -1.589662        1.033037       -0.381875
    C            -2.907245        1.279271        0.016834
    H             2.455650       -5.198843        0.278139
    H             2.436107       -7.033391       -1.400061
    H             0.855636       -6.914610       -3.366277
    H            -0.687297       -4.947416       -3.579370
    H             0.412294       -1.622844       -3.167435
    H            -1.198655        0.300425       -3.382733
    H            -4.145733       -1.919020       -1.122355
    H            -2.548224       -3.828096       -0.901450
    H            -4.348957       -0.025809       -4.301812
    H            -5.936910        1.907139       -4.518335
    H            -6.166766        3.536073       -2.607445
    H            -4.784325        3.238934       -0.555595
    C            -2.886249        2.597227        0.832836
    C            -3.609440        2.785081        2.025623
    C            -2.077391        3.650536        0.355777
    C            -3.523774        4.000670        2.730873
    H            -4.244852        1.972944        2.409014
    C            -1.995286        4.863464        1.053306
    H            -1.505090        3.487432       -0.569122
    C            -2.715527        5.042869        2.249662
    H            -4.093097        4.129238        3.665388
    H            -1.364781        5.678910        0.663461
    H            -2.648815        5.994350        2.800757
    C            -3.463542        0.138085        0.898515
    C            -2.605086       -0.526133        1.795809
    C            -4.820272       -0.240418        0.860520
    C            -3.073199       -1.578147        2.598396
    H            -1.552834       -0.214470        1.881460
    C            -5.295937       -1.287943        1.668332
    H            -5.506931        0.276319        0.173040
    C            -4.421146       -1.970005        2.531695
    H            -2.374682       -2.091304        3.277273
    H            -6.357013       -1.579384        1.613493
    H            -4.790716       -2.799753        3.154715
    C             1.109165       -3.507948        1.758497
    C            -0.122328       -3.833140        2.362088
    C             2.302790       -3.789449        2.448693
    C            -0.160453       -4.428242        3.631268
    H            -1.046198       -3.591614        1.816180
    C             2.266437       -4.385323        3.723330
    H             3.271426       -3.533829        1.991896
    C             1.036124       -4.705714        4.319203
    H            -1.130820       -4.678728        4.089901
    H             3.208886       -4.595338        4.254095
    H             1.007926       -5.169464        5.318015
    C             2.320190       -2.036419        0.044934
    C             3.029158       -2.123561       -1.167883
    C             2.697621       -1.046181        0.978205
    C             4.082995       -1.233448       -1.447091
    H             2.752072       -2.892576       -1.903859
    C             3.740803       -0.155222        0.696902
    H             2.148908       -0.967666        1.927342
    C             4.438769       -0.238583       -0.521236
    H             4.631985       -1.323170       -2.398614
    H             4.013928        0.615894        1.431763
    H             5.253089        0.469929       -0.738972
    C             1.412895        2.676969        0.113067
    C             0.745649        2.121676        1.290832
    C             1.633165        1.829228       -1.061298
    O             1.188426        0.681945       -1.253135
    O             0.497152        3.050030        2.237341
    O             2.370182        2.430473       -2.011544
    C            -0.251583        2.603221        3.382555
    H            -0.580323        3.522541        3.897367
    H            -1.130456        2.013581        3.058482
    H             0.385282        1.984695        4.047264
    C             2.780240        1.645702       -3.146721
    H             3.730596        2.098310       -3.485314
    H             2.934824        0.592631       -2.847406
    H             2.028759        1.693227       -3.963637
    Fe           -0.262446       -0.239269       -0.111991
    O             0.472924        0.922065        1.497717
    C             1.714950        4.159893        0.052742
    H             1.030683        4.777755        0.657140
    H             1.841237        4.539317       -0.973815
    C             2.941906        3.674287        0.731129
    C             4.268480        3.502981        0.178128
    C             5.280843        2.931453        1.001862
    C             4.634911        3.911005       -1.135501
    C             6.579677        2.733273        0.523399
    H             5.027175        2.644438        2.034935
    C             5.935984        3.712081       -1.609964
    H             3.887215        4.389378       -1.782527
    C             6.913493        3.110220       -0.792369
    H             7.340313        2.280286        1.178096
    H             6.198259        4.037262       -2.629244
    H             7.933907        2.950526       -1.173329
    H             2.855372        3.551283        1.821676

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

12
PhI singlet 
    C             3.366554        0.000017        0.000000
    C             2.661121        1.215407        0.000002
    C             1.255102        1.225032       -0.000001
    C             0.565746       -0.000033        0.000000
    C             1.255129       -1.225050        0.000001
    C             2.661175       -1.215376       -0.000001
    H             4.467383        0.000061        0.000002
    H             3.205604        2.172909       -0.000001
    H             0.703476        2.176527       -0.000001
    H             0.703585       -2.176592        0.000003
    H             3.205644       -2.172885       -0.000002
    I            -1.563673        0.000000        0.000000

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

27
iodonium ylide singlet 
    C             1.437062        0.000932        0.075401
    C             1.912572        1.295267        0.559382
    C             1.915086       -1.291970        0.560838
    O             2.818673       -1.452476        1.366585
    O             1.208720        2.353562        0.018483
    O             1.213607       -2.352264        0.020665
    C             1.639988        3.642372        0.461650
    H             0.989998        4.375044       -0.051961
    H             1.537219        3.743626        1.562330
    H             2.703635        3.822958        0.200035
    C             1.647180       -3.639711        0.465373
    H             0.998513       -4.374210       -0.047311
    H             2.711142       -3.818769        0.203949
    H             1.544642       -3.739862        1.566183
    O             2.816073        1.458380        1.364729
    I            -0.070445       -0.001287       -1.349352
    C            -1.860633       -0.001179       -0.071420
    C            -3.140794       -0.002515       -0.634590
    C            -1.624355        0.000356        1.302477
    C            -4.242171       -0.002291        0.243228
    H            -3.297830       -0.003688       -1.724998
    C            -2.737763        0.000555        2.162837
    H            -0.588963        0.001338        1.688335
    C            -4.041293       -0.000764        1.634810
    H            -5.263033       -0.003310       -0.170380
    H            -2.579332        0.001752        3.252726
    H            -4.908295       -0.000600        2.313130

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

16
styrene singlet 
    C             1.793953       -1.050553        0.000000
    C             2.276934        0.268546        0.000000
    C             1.363995        1.340760        0.000000
    C            -0.015112        1.097390        0.000000
    C            -0.520790       -0.226714        0.000000
    C             0.411625       -1.292432        0.000000
    H             2.498309       -1.897370        0.000000
    H             3.360799        0.463602        0.000000
    H             1.734357        2.378225        0.000000
    H            -0.713440        1.948579        0.000000
    H             0.036283       -2.329020        0.000000
    C            -1.961480       -0.536731        0.000000
    H            -2.197406       -1.616736        0.000000
    C            -2.990443        0.339018        0.000000
    H            -2.837812        1.430686        0.000000
    H            -4.033187       -0.013665        0.000000

