      96
 i =        1, E =      -803.9112314849
 Pb         0.0045605202       -0.0490314295        0.1364883847
 Br         2.8553167663        0.1228960054        0.2941038401
 Br        -0.0051807591        2.8656008820        0.3714781314
 Br        -0.0057378537       -0.2565315982        3.0486072477
  C         2.9041941602        2.6906624396        3.4724666077
  N         2.9028772045        3.2798297213        2.1317072887
  H         2.9040597771        4.2935199771        2.1450589515
  H         2.0746892142        3.0047410702        1.6013455579
  H         3.7307502853        3.0046125765        1.6005668748
  H         2.0216889222        3.0128489491        3.9937766436
  H         3.7856986229        3.0132255462        3.9924484460
  H         2.9037427484        1.6226678359        3.3763201083
 Pb         5.8114996206       -0.0459907352        0.1559096550
 Br         8.7644488279        0.1226370505        0.3006632648
 Br         5.8068905171        2.8751421517        0.3729093772
 Br         5.8129595703       -0.2573862019        3.0539071428
  C         8.7123320911        2.6905876704        3.4725999666
  N         8.7118541928        3.2806917347        2.1321820585
  H         8.7116591063        4.2946868371        2.1428240668
  H         7.8853387574        3.0048526206        1.5998605397
  H         9.5384655113        3.0047322313        1.6015776430
  H         7.8318968398        3.0134678747        3.9938293038
  H         9.5972889501        3.0117185526        3.9908888945
  H         8.7105971542        1.6226902084        3.3760501057
 Pb         0.0061226054        5.8771576750        0.1565778302
 Br         2.8617509433        6.0461397451        0.2894685803
 Br        -0.0049615357        8.8637297434        0.3807097920
 Br        -0.0046758808        5.6714662192        3.0520881512
  C         2.9038267052        8.6143741736        3.4701375677
  N         2.9025266753        9.2037841897        2.1295365529
  H         2.9034916270       10.2172058633        2.1458081531
  H         2.0733987878        8.9265919633        1.6008090337
  H         3.7313046270        8.9261322003        1.6002586776
  H         2.0213731572        8.9328148811        3.9933769432
  H         3.7869223449        8.9327013436        3.9924763738
  H         2.9037153279        7.5465634071        3.3764447664
 Pb         5.8082304801        5.8782985349        0.1756904901
 Br         8.7612917953        6.0492007879        0.2969346201
 Br         5.8100450342        8.8630382665        0.3813688272
 Br         5.8104925932        5.6710880253        3.0572386143
  C         8.7130820162        8.6144206586        3.4702974662
  N         8.7119914749        9.2057181649        2.1299039315
  H         8.7100922243       10.2184064827        2.1456640400
  H         7.8841543082        8.9257495823        1.5996965939
  H         9.5385750980        8.9247019077        1.6013794390
  H         7.8304467172        8.9331329728        3.9934526584
  H         9.5973567977        8.9322445765        3.9908548150
  H         8.7105000064        7.5466633114        3.3756827800
 Pb         0.0048704259       -0.0653986382        6.0204641606
 Br         2.8684794120        0.1228788200        6.1461062740
 Br        -0.0034018871        2.8818954476        6.2232083143
 Br        -0.0093696491       -0.2625829895        8.9968150538
  C         2.9037257749        2.6910888451        9.3240617086
  N         2.9027224112        3.2800451373        7.9833382638
  H         2.9039113499        4.2937796756        7.9983099615
  H         2.0736609857        3.0038569412        7.4549246149
  H         3.7313473811        3.0037756520        7.4540674017
  H         2.0226300632        3.0126713919        9.8475866665
  H         3.7855910365        3.0120495842        9.8468201788
  H         2.9036604639        1.6234723715        9.2271932740
 Pb         5.8042985550       -0.0553155837        6.0294697996
 Br         8.7612644793        0.1219210267        6.1529566543
 Br         5.8080418906        2.8881346122        6.2234193361
 Br         5.8126144808       -0.2640182131        8.9930848310
  C         8.7128549791        2.6907709648        9.3244124382
  N         8.7118171024        3.2806533556        7.9841169448
  H         8.7109630946        4.2946367269        7.9961853597
  H         7.8847143528        3.0034917720        7.4533866742
  H         9.5390076572        3.0037345932        7.4549710996
  H         7.8321828707        3.0130049048        9.8481804414
  H         9.5962988214        3.0114742322        9.8448084285
  H         8.7117278067        1.6232963376        9.2266569186
 Pb         0.0041798163        5.8582674708        6.0269049753
 Br         2.8775708825        6.0475393724        6.1405728494
 Br        -0.0074291581        8.8621857403        6.2295349703
 Br        -0.0097179465        5.6667632972        9.0010537828
  C         2.9036431966        8.6148717485        9.3223263580
  N         2.9025794254        9.2043806847        7.9817645186
  H         2.9042539744       10.2178515719        7.9985759797
  H         2.0734014939        8.9247585743        7.4543859073
  H         3.7315285254        8.9251981052        7.4536443125
  H         2.0222463998        8.9331483739        9.8471278170
  H         3.7858849760        8.9326078514        9.8461319180
  H         2.9036492526        7.5472022595        9.2272448475
 Pb         5.8012130593        5.8592999767        6.0335519600
 Br         8.7583470686        6.0489495006        6.1516300266
 Br         5.8096006417        8.8635654813        6.2300108766
 Br         5.8104440003        5.6670060900        8.9975061652
  C         8.7132254027        8.6146926116        9.3224136350
  N         8.7119062987        9.2052582356        7.9821832232
  H         8.7102590304       10.2189509896        7.9987012016
  H         7.8840738965        8.9242198408        7.4532186109
  H         9.5389165087        8.9238710892        7.4547472209
  H         7.8318758230        8.9333293422        9.8469928461
  H         9.5961765392        8.9331650265        9.8445912566
  H         8.7114190363        7.5471702760        9.2266165005
      96
 i =        2, E =      -804.1963426340
 Pb        -0.0348898166       -0.0964168675        0.1165563826
 Br         2.7999193055        0.1087051560        0.2652916255
 Br        -0.0119051398        2.7958600650        0.3416092453
 Br        -0.0158840096       -0.2354217144        2.9767130265
  C         2.8532822917        2.6362700093        3.4126108562
  N         2.8516999413        3.2155347090        2.0891833290
  H         2.8539945553        4.2136530380        2.1033175298
  H         2.0335160459        2.9433940774        1.5677673936
  H         3.6698958403        2.9432594741        1.5671985032
  H         1.9825075194        2.9546629843        3.9277432649
  H         3.7233690483        2.9553105885        3.9263430516
  H         2.8536580935        1.5835224952        3.3193661304
 Pb         5.7071665376       -0.0799269648        0.1507475187
 Br         8.6787855996        0.1106035444        0.2813608655
 Br         5.7061296930        2.8067902139        0.3441979768
 Br         5.7136283710       -0.2358434506        2.9937484766
  C         8.5600185150        2.6364461375        3.4124681747
  N         8.5588867475        3.2172930016        2.0894455155
  H         8.5576756991        4.2161576576        2.0981650719
  H         7.7439034111        2.9428051067        1.5648066768
  H         9.3752910455        2.9439471023        1.5691569138
  H         7.6920345594        2.9568608179        3.9283684549
  H         9.4350794747        2.9520796269        3.9231623747
  H         8.5558486185        1.5838286903        3.3184921670
 Pb        -0.0353865711        5.7460201878        0.1544927065
 Br         2.8102136291        5.9195267263        0.2558404671
 Br        -0.0100615713        8.7416983239        0.3615374571
 Br        -0.0131163607        5.5817522551        2.9903989997
  C         2.8528921351        8.4420184213        3.4091492958
  N         2.8512130818        9.0215395843        2.0855745300
  H         2.8533235288       10.0191976491        2.1032965751
  H         2.0314140141        8.7457732799        1.5667463321
  H         3.6710007057        8.7453561852        1.5664758715
  H         1.9811727148        8.7528039967        3.9273796890
  H         3.7254570373        8.7527358721        3.9262087238
  H         2.8534211672        7.3895062252        3.3182876963
 Pb         5.7025377928        5.7526656748        0.1841861317
 Br         8.6741324609        5.9234235136        0.2746256308
 Br         5.7103783051        8.7420679696        0.3635716113
 Br         5.7089491872        5.5807870183        3.0076986968
  C         8.5604436190        8.4422520934        3.4089751134
  N         8.5594837590        9.0244720677        2.0857798610
  H         8.5549866852       10.0219978753        2.1026454136
  H         7.7420655712        8.7436072032        1.5645731998
  H         9.3752118099        8.7429541565        1.5684887428
  H         7.6891454114        8.7541326860        3.9275406395
  H         9.4352092369        8.7515674281        3.9228656465
  H         8.5557009674        7.3898917723        3.3169156028
 Pb        -0.0246989909       -0.1166220410        5.9357926288
 Br         2.8078561274        0.1085436671        6.0131095651
 Br        -0.0106929868        2.8013198100        6.0894737564
 Br        -0.0169688389       -0.2460028437        8.8878825947
  C         2.8527408633        2.6370694485        9.1583161632
  N         2.8517960136        3.2162946811        7.8345790960
  H         2.8535530238        4.2145636717        7.8504902336
  H         2.0322082059        2.9417432963        7.3168497698
  H         3.6711897920        2.9416684438        7.3159964917
  H         1.9839315847        2.9538670775        9.6775531153
  H         3.7225213380        2.9533464641        9.6764766754
  H         2.8531903120        1.5848310623        9.0623913912
 Pb         5.7023985674       -0.0962666663        5.9488434738
 Br         8.6721019080        0.1075968924        6.0305384414
 Br         5.7061308312        2.8109990622        6.0924555223
 Br         5.7140283935       -0.2473965356        8.8817363674
  C         8.5604678308        2.6368739539        9.1582854754
  N         8.5588228722        3.2173661517        7.8351730752
  H         8.5559211587        4.2161898561        7.8454840932
  H         7.7425360534        2.9412948189        7.3134897453
  H         9.3766070923        2.9429176653        7.3176802017
  H         7.6926705840        2.9543485956        9.6786479399
  H         9.4333360758        2.9514219382        9.6726181212
  H         8.5578524609        1.5848038302        9.0616491161
 Pb        -0.0260056476        5.7210639111        5.9447014940
 Br         2.8206279037        5.9179455819        6.0035347979
 Br        -0.0146791129        8.7405642901        6.1029260158
 Br        -0.0152866860        5.5713238370        8.8949237678
  C         2.8527800114        8.4429344293        9.1550013066
  N         2.8512165657        9.0225266878        7.8312501662
  H         2.8535248842       10.0203016254        7.8498114335
  H         2.0309220347        8.7428884316        7.3153523928
  H         3.6717929122        8.7434213888        7.3149490270
  H         1.9831597626        8.7534286282        9.6763443041
  H         3.7234031175        8.7528882991        9.6752254294
  H         2.8530124937        7.3906532771        9.0615017520
 Pb         5.6973021068        5.7281045848        5.9539793957
 Br         8.6669984008        5.9212521792        6.0264945320
 Br         5.7101433138        8.7409189974        6.1049373233
 Br         5.7102045604        5.5713900586        8.8888408691
  C         8.5610096910        8.4428258111        9.1547767826
  N         8.5591375698        9.0243188667        7.8315566111
  H         8.5540180297       10.0226051987        7.8493135106
  H         7.7411879962        8.7418998426        7.3128774649
  H         9.3762967347        8.7418544691        7.3166268181
  H         7.6916666602        8.7537962599        9.6761442473
  H         9.4332076259        8.7533094438        9.6720245979
  H         8.5574846102        7.3907440262        9.0605158363
      96
 i =        3, E =      -804.4883012138
 Pb        -0.0749060097       -0.1453040808        0.0926345381
 Br         2.7214317182        0.0856573895        0.2282584921
 Br        -0.0267110732        2.7173741788        0.3011713609
 Br        -0.0313302468       -0.2171880532        2.9125823901
  C         2.8015105821        2.5812512313        3.3566427650
  N         2.8019341253        3.1533646159        2.0481234911
  H         2.8025587498        4.1389470033        2.0614361164
  H         1.9918262737        2.8824100521        1.5340017701
  H         3.6098443739        2.8808940585        1.5316657790
  H         1.9400126501        2.8977075652        3.8656627796
  H         3.6618115302        2.8993535792        3.8647945485
  H         2.8022521906        1.5405395016        3.2647505515
 Pb         5.6183924287       -0.1252805667        0.1372325477
 Br         8.5982892029        0.0934778406        0.2589601428
 Br         5.6020013899        2.7356373233        0.3075092776
 Br         5.6127011362       -0.2165454112        2.9377726153
  C         8.4032888885        2.5818116307        3.3561407158
  N         8.4017787068        3.1558309969        2.0479224772
  H         8.3994776631        4.1425567049        2.0532535975
  H         7.5975737282        2.8804162184        1.5283885736
  H         9.2089792951        2.8834848159        1.5351666465
  H         7.5460255612        2.9019218812        3.8676979113
  H         9.2706139598        2.8934906347        3.8595043194
  H         8.3964471721        1.5411988127        3.2634133155
 Pb        -0.0759176275        5.6314736037        0.1354475959
 Br         2.7319711035        5.7907825683        0.2135758251
 Br        -0.0191238885        8.6206457539        0.3340866040
 Br        -0.0265768020        5.4927767048        2.9352450635
  C         2.8012279817        8.2686448753        3.3523260782
  N         2.8010886768        8.8394490475        2.0427117157
  H         2.8016069003        9.8246597817        2.0603682158
  H         1.9882893211        8.5655137777        1.5320802716
  H         3.6118891225        8.5636401986        1.5302808659
  H         1.9377479502        8.5739578124        3.8653834809
  H         3.6649041139        8.5743607378        3.8645028122
  H         2.8019440705        7.2283399898        3.2618720853
 Pb         5.6136961105        5.6405125557        0.1778633330
 Br         8.5916284352        5.7964555175        0.2486380917
 Br         5.6079740032        8.6248314883        0.3391179224
 Br         5.6056507150        5.4919134316        2.9574404777
  C         8.4032298291        8.2691191319        3.3517046370
  N         8.4027808231        8.8434573945        2.0425587158
  H         8.3951124142        9.8291453192        2.0583929713
  H         7.5945616248        8.5615462506        1.5277721352
  H         9.2091544712        8.5612370495        1.5339291328
  H         7.5415504087        8.5766668983        3.8661317847
  H         9.2709730423        8.5717298513        3.8591038742
  H         8.3963784711        7.2289868419        3.2601706278
 Pb        -0.0652556638       -0.1739074369        5.8602631796
 Br         2.7385668005        0.0855518582        5.8828703754
 Br        -0.0226798797        2.7160150802        5.9562604119
 Br        -0.0264133657       -0.2300238671        8.7960628126
  C         2.8011277009        2.5821267303        8.9991655018
  N         2.8017868081        3.1546885652        7.6901189211
  H         2.8019570903        4.1404461386        7.7053737877
  H         1.9898612593        2.8798202355        7.1812834552
  H         3.6115529285        2.8788703523        7.1786431156
  H         1.9417755702        2.8959043053        9.5135605639
  H         3.6606414972        2.8955839163        9.5132170120
  H         2.8013283538        1.5420635981        8.9022640707
 Pb         5.6107082147       -0.1469487899        5.8756695062
 Br         8.5879862227        0.0880027746        5.9098751121
 Br         5.6023437384        2.7327935382        5.9615734231
 Br         5.6127407245       -0.2307946089        8.7885436384
  C         8.4036985853        2.5822293383        8.9986927663
  N         8.4012789276        3.1562644421        7.6902858280
  H         8.3964433903        4.1429337431        7.6971223605
  H         7.5955440381        2.8780380588        7.1748096448
  H         9.2105261558        2.8822275820        7.1816333897
  H         7.5467722689        2.8970256079        9.5160344967
  H         9.2683692730        2.8919641173        9.5072013028
  H         8.3992947335        1.5422973934        8.9011800957
 Pb        -0.0613497633        5.6023835606        5.8739756718
 Br         2.7475193106        5.7875340449        5.8664062285
 Br        -0.0249613467        8.6191382217        5.9750689991
 Br        -0.0235867585        5.4763655736        8.8052553317
  C         2.8009644247        8.2697281915        8.9947899587
  N         2.8009955056        8.8412486731        7.6850536802
  H         2.8018562452        9.8265708391        7.7027057484
  H         1.9876896477        8.5613565543        7.1785196357
  H         3.6127493824        8.5609374459        7.1765205403
  H         1.9403811846        8.5745938063        9.5122136509
  H         3.6621008084        8.5741182666        9.5113392855
  H         2.8011201856        7.2297652972        8.8998473532
 Pb         5.6053913907        5.6123449521        5.8852441920
 Br         8.5803349513        5.7919898363        5.9017699682
 Br         5.6078308343        8.6202437266        5.9789751714
 Br         5.6067793098        5.4766409308        8.7984047590
  C         8.4042291887        8.2697783928        8.9940546350
  N         8.4019327585        8.8438168074        7.6848755392
  H         8.3934944187        9.8300029595        7.7011696843
  H         7.5932266783        8.5586540373        7.1736786487
  H         9.2105712768        8.5599263309        7.1795633374
  H         7.5447852376        8.5753942124        9.5124205946
  H         9.2682710744        8.5741292412        9.5060835899
  H         8.3989790436        7.2300287974        8.8984729816
      96
 i =        4, E =      -804.7553642668
 Pb        -0.1237774117       -0.1853819788        0.0754271871
 Br         2.6757049487        0.0534685230        0.1841999794
 Br        -0.0494197986        2.6524617720        0.2504449579
 Br        -0.0550009250       -0.2061039868        2.8521129432
  C         2.7476505315        2.5273875185        3.2954592049
  N         2.7444766870        3.0887322679        1.9979688805
  H         2.7514460621        4.0643657070        2.0162475854
  H         1.9408219750        2.8197964863        1.4926332091
  H         3.5500368232        2.8195417317        1.4939850454
  H         1.8953483092        2.8416452196        3.8013172807
  H         3.5992089409        2.8434910804        3.8009397512
  H         2.7504573741        1.4964131675        3.2082778777
 Pb         5.5257529131       -0.1642220315        0.1188039348
 Br         8.5032405876        0.0686517021        0.2323910314
 Br         5.4963798959        2.6673208775        0.2605439396
 Br         5.5118683015       -0.2019350029        2.8855370536
  C         8.2444958863        2.5277397786        3.2950909974
  N         8.2433786139        3.0911208836        1.9978620620
  H         8.2390817263        4.0682841387        2.0057025506
  H         7.4455152079        2.8167006924        1.4871399352
  H         9.0455413791        2.8221673580        1.4958635546
  H         7.3975085848        2.8472734000        3.8049552844
  H         9.1048580425        2.8344484908        3.7934899200
  H         8.2341549344        1.4969252593        3.2066157717
 Pb        -0.1335648012        5.5223559266        0.1188117699
 Br         2.6855589433        5.6573269071        0.1635439426
 Br        -0.0344980985        8.4821875851        0.2970940592
 Br        -0.0463943839        5.4098069733        2.8693161621
  C         2.7477084647        8.0960217720        3.2900579201
  N         2.7437650189        8.6561976119        1.9914113476
  H         2.7496353843        9.6314237632        2.0142650870
  H         1.9370848482        8.3832590587        1.4901923413
  H         3.5519344815        8.3816536285        1.4919922219
  H         1.8926035154        8.3957132326        3.8006406915
  H         3.6033458315        8.3956153596        3.8004379622
  H         2.7499843717        7.0655762493        3.2035777179
 Pb         5.5179802733        5.5362914768        0.1569191690
 Br         8.5016831710        5.6704802394        0.2189341369
 Br         5.5081261544        8.4905916951        0.3040728207
 Br         5.5022140313        5.4093865091        2.9060760311
  C         8.2442646271        8.0966694331        3.2892744959
  N         8.2443643255        8.6610333022        1.9910077881
  H         8.2325675520        9.6371906530        2.0103891964
  H         7.4418976054        8.3771852735        1.4867354903
  H         9.0456007079        8.3784392351        1.4948498170
  H         7.3918682538        8.3995634548        3.8024370424
  H         9.1055428062        8.3918088544        3.7929420527
  H         8.2343315626        7.0663776314        3.2013530336
 Pb        -0.1069873329       -0.2106411748        5.7861507465
 Br         2.6806165099        0.0534095398        5.7509207263
 Br        -0.0401643735        2.6460075483        5.8210006604
 Br        -0.0397588605       -0.2184948983        8.6944158818
  C         2.7472592599        2.5263317430        8.8324941761
  N         2.7441144518        3.0908006842        7.5363273780
  H         2.7500075393        4.0665059660        7.5526382864
  H         1.9397328067        2.8170076231        7.0349448945
  H         3.5502082563        2.8173421715        7.0354565953
  H         1.8968632086        2.8387664733        9.3425113606
  H         3.5985200798        2.8376399427        9.3425360503
  H         2.7490533993        1.4965755697        8.7343762255
 Pb         5.5208631998       -0.1858960459        5.8016904921
 Br         8.4942991262        0.0599787790        5.7840378890
 Br         5.5003503256        2.6581829305        5.8251518923
 Br         5.5104515255       -0.2174852676        8.6900106956
  C         8.2450760433        2.5267349360        8.8315456252
  N         8.2420205858        3.0922640774        7.5356388041
  H         8.2348889322        4.0691818660        7.5412950580
  H         7.4438215021        2.8135384524        7.0275723857
  H         9.0457320653        2.8213456099        7.0367306436
  H         7.3979972183        2.8403073557        9.3463153433
  H         9.1027634979        2.8323023368        9.3346310489
  H         8.2380816757        1.4970384078        8.7329569806
 Pb        -0.1217785487        5.4892180666        5.7997819973
 Br         2.7015969504        5.6559784609        5.7287680744
 Br        -0.0414384042        8.4693674578        5.8429377696
 Br        -0.0331629516        5.3849568950        8.7094155800
  C         2.7470094245        8.0960878633        8.8261622493
  N         2.7440069069        8.6592807688        7.5289530858
  H         2.7505104708        9.6345225608        7.5473520622
  H         1.9380464566        8.3781545648        7.0311925313
  H         3.5521809112        8.3791413886        7.0321692598
  H         1.8951079618        8.3961105725        9.3409147931
  H         3.6003299715        8.3948200954        9.3399504584
  H         2.7487001451        7.0663502475        8.7306762464
 Pb         5.5143664785        5.5070942289        5.8099103933
 Br         8.4893961765        5.6627915642        5.7728984245
 Br         5.5051966167        8.4819162076        5.8455641464
 Br         5.5017979081        5.3848032810        8.7026488332
  C         8.2455397848        8.0963254038        8.8248504873
  N         8.2433713040        8.6621028458        7.5278108103
  H         8.2307999715        9.6385428997        7.5444408375
  H         7.4413231628        8.3734460091        7.0263423347
  H         9.0464140401        8.3772556408        7.0340110744
  H         7.3951614339        8.3969966293        9.3417743018
  H         9.1025269523        8.3945002533        9.3328065828
  H         8.2378037884        7.0667434238        8.7289391719
      96
 i =        5, E =      -804.9590739823
 Pb        -0.1440056448       -0.1986306844        0.0537478414
 Br         2.6220584649        0.0149497092        0.1376114286
 Br        -0.0802083057        2.5904780357        0.1988504218
 Br        -0.0834601025       -0.1955341928        2.8128216171
  C         2.6985003245        2.4761813785        3.2315702110
  N         2.6939903223        3.0302447441        1.9454628504
  H         2.7043816277        3.9993834368        1.9653468705
  H         1.8940047877        2.7624746376        1.4473140838
  H         3.4982361765        2.7619399672        1.4508851541
  H         1.8517643605        2.7905773455        3.7332694720
  H         3.5462644766        2.7941423821        3.7309036525
  H         2.7044134514        1.4514905206        3.1483838430
 Pb         5.4622857030       -0.1896348347        0.1011399616
 Br         8.4051627350        0.0382106511        0.2008319788
 Br         5.4068596398        2.6205510676        0.2071730859
 Br         5.4223923803       -0.1901533214        2.8388574962
  C         8.1049441085        2.4764418392        3.2310837833
  N         8.1038760540        3.0327905705        1.9451149841
  H         8.0971997916        4.0036465125        1.9530492540
  H         7.3100561910        2.7571611949        1.4414447477
  H         8.9037864882        2.7658104353        1.4527605602
  H         7.2641834689        2.7999267454        3.7371666152
  H         8.9620621425        2.7813270023        3.7230327501
  H         8.0894118742        1.4518456853        3.1466385573
 Pb        -0.1480116186        5.4263209592        0.0901344762
 Br         2.6097982525        5.5371545688        0.1108400750
 Br        -0.0591517290        8.3433954924        0.2564572756
 Br        -0.0767181849        5.3422292620        2.8469213475
  C         2.6993091290        7.9378171186        3.2248657535
  N         2.6935403909        8.4934550460        1.9385710397
  H         2.7023305327        9.4618922535        1.9617948909
  H         1.8910134010        8.2173156731        1.4452818966
  H         3.4988966003        8.2147759850        1.4489547709
  H         1.8488085632        8.2335509105        3.7322222715
  H         3.5516213836        8.2340883853        3.7306866075
  H         2.7037604004        6.9135676771        3.1416277121
 Pb         5.4637430553        5.4333980784        0.1356683224
 Br         8.4096471998        5.5548654975        0.1843149725
 Br         5.4195695085        8.3513115679        0.2625294238
 Br         5.4132721418        5.3444315110        2.8592688384
  C         8.1045415048        7.9388696773        3.2237949311
  N         8.1050005813        8.4984384854        1.9375108808
  H         8.0887091630        9.4682457254        1.9568850642
  H         7.3073333992        8.2074703828        1.4416695312
  H         8.9024888845        8.2114239458        1.4518212660
  H         7.2573603504        8.2393416698        3.7339718142
  H         8.9632700865        8.2279779410        3.7224883324
  H         8.0902954248        6.9147453006        3.1385954093
 Pb        -0.1268931747       -0.2246420935        5.6882567679
 Br         2.6200102407        0.0185368424        5.6149696128
 Br        -0.0667304794        2.5847464157        5.6857698576
 Br        -0.0598111526       -0.2125852064        8.5608831151
  C         2.6983546935        2.4742165786        8.6549825616
  N         2.6938262328        3.0325961300        7.3710125534
  H         2.7024423369        4.0018577509        7.3870205108
  H         1.8924063316        2.7599702871        6.8776139256
  H         3.4980108967        2.7597532202        6.8793640411
  H         1.8538883826        2.7865309345        9.1617010303
  H         3.5451712573        2.7858730409        9.1599630397
  H         2.7026265050        1.4510463842        8.5553452547
 Pb         5.4569062866       -0.2048279409        5.7088897322
 Br         8.4047577824        0.0280697213        5.6544665867
 Br         5.4141323168        2.6003279851        5.6853958058
 Br         5.4185186779       -0.2081247714        8.5759038518
  C         8.1049980852        2.4746682146        8.6532369002
  N         8.1028708238        3.0342546666        7.3693411635
  H         8.0913445969        4.0048881501        7.3736134717
  H         7.3082485343        2.7527785542        6.8698688019
  H         8.9042326610        2.7647132148        6.8802852499
  H         7.2648401758        2.7896621887        9.1657798079
  H         8.9591184162        2.7778405191        9.1506960435
  H         8.0946363428        1.4514820857        8.5535150698
 Pb        -0.1328458523        5.3867361829        5.6960790224
 Br         2.6121801766        5.5391411246        5.5935137131
 Br        -0.0713635005        8.3145913079        5.7120370105
 Br        -0.0533722852        5.3063274508        8.5751308719
  C         2.6981620682        7.9382690034        8.6458692265
  N         2.6940677387        8.4976666762        7.3611992022
  H         2.7044407172        9.4660703625        7.3802583769
  H         1.8919604342        8.2107858529        6.8732688280
  H         3.5001498445        8.2116931729        6.8761804035
  H         1.8518267020        8.2335695808        9.1594651190
  H         3.5475741842        8.2317890001        9.1566938052
  H         2.7023344335        6.9149175657        8.5495481169
 Pb         5.4660041935        5.4017858786        5.7124482037
 Br         8.4062413720        5.5446695546        5.6401181707
 Br         5.4117246401        8.3378587753        5.7069595580
 Br         5.4075336145        5.3073123985        8.5901891811
  C         8.1057943169        7.9385956285        8.6441107610
  N         8.1048758202        8.5008179597        7.3592948553
  H         8.0864885430        9.4706453007        7.3756010380
  H         7.3071998608        8.2033641148        6.8679201019
  H         8.9044322735        8.2107038310        6.8767787322
  H         7.2610814544        8.2353029937        9.1600841819
  H         8.9591300742        8.2307381018        9.1486172730
  H         8.0947280091        6.9152284409        8.5477232975
      96
 i =        6, E =      -805.1138462240
 Pb        -0.1618738941       -0.2146441343        0.0440936581
 Br         2.5778019945       -0.0291634692        0.0829283910
 Br        -0.1164008361        2.5472533692        0.1426504825
 Br        -0.1162174114       -0.1815479423        2.7437430127
  C         2.6520057499        2.4327150700        3.1739349710
  N         2.6505118508        2.9881258329        1.8952182333
  H         2.6581262005        3.9584040086        1.9106443752
  H         1.8512457023        2.7162846611        1.3999324370
  H         3.4511465064        2.7124058642        1.4013901039
  H         1.8056726904        2.7511557015        3.6714387113
  H         3.5002209683        2.7585600628        3.6654248746
  H         2.6603855422        1.4057419236        3.0911954544
 Pb         5.3975216192       -0.1940409460        0.0902747701
 Br         8.3069592789        0.0007867704        0.1578243034
 Br         5.3317154150        2.5596065228        0.1435657492
 Br         5.3476247951       -0.1781266494        2.7817625641
  C         7.9738488937        2.4333857713        3.1730355304
  N         7.9733204388        2.9917098501        1.8943454564
  H         7.9628238280        3.9636549159        1.8967747285
  H         7.1834810128        2.7065617488        1.3914417828
  H         8.7723329227        2.7206093145        1.4062638584
  H         7.1362460508        2.7679964997        3.6751205684
  H         8.8335868792        2.7400449213        3.6575085254
  H         7.9507522214        1.4062968396        3.0896661765
 Pb        -0.1715650197        5.3483404588        0.0937620935
 Br         2.5943435087        5.4436476943        0.0525587620
 Br        -0.0894824905        8.2317328954        0.2068098104
 Br        -0.1166249689        5.3048977567        2.7666645481
  C         2.6528629991        7.8113024368        3.1649304521
  N         2.6501205041        8.3726399380        1.8873194708
  H         2.6564901741        9.3417293522        1.9045833395
  H         1.8488412929        8.0850698464        1.3989387541
  H         3.4504613173        8.0793639046        1.3997664909
  H         1.8018442448        8.1042304571        3.6707846139
  H         3.5071798856        8.1071966198        3.6656924901
  H         2.6594471141        6.7846309422        3.0806975338
 Pb         5.3823029435        5.3706153132        0.1200754678
 Br         8.3076942993        5.4594876545        0.1370085063
 Br         5.3411359128        8.2338838198        0.2105308197
 Br         5.3418707721        5.3092614384        2.8010889839
  C         7.9734089884        7.8124693958        3.1636932771
  N         7.9744350820        8.3773761506        1.8856426906
  H         7.9521575324        9.3478555639        1.8986379941
  H         7.1818015210        8.0699745338        1.3919370776
  H         8.7687737199        8.0783846139        1.4046803976
  H         7.1268351316        8.1139267531        3.6717709090
  H         8.8352734759        8.0969230408        3.6573331085
  H         7.9525786267        6.7858963418        3.0771680577
 Pb        -0.1618535139       -0.2536863507        5.6095228118
 Br         2.5981264488       -0.0206012073        5.4777722114
 Br        -0.0992788365        2.5314415850        5.5540244055
 Br        -0.0893086286       -0.2074779597        8.4223790470
  C         2.6520938136        2.4306875847        8.4825606889
  N         2.6501846059        2.9906924917        7.2053660354
  H         2.6570273753        3.9612222399        7.2184857656
  H         1.8474321242        2.7133781716        6.7181616694
  H         3.4517764974        2.7103061380        6.7171341829
  H         1.8092106550        2.7448517325        8.9889235358
  H         3.4985022986        2.7463768613        8.9838336150
  H         2.6583532565        1.4053469128        8.3793903712
 Pb         5.3848897101       -0.2191930673        5.6400158898
 Br         8.3148806835       -0.0085377438        5.5255807006
 Br         5.3389230658        2.5486245044        5.5478520066
 Br         5.3400896766       -0.2017641693        8.4519178833
  C         7.9734757498        2.4309190782        8.4802915747
  N         7.9737970898        2.9930275708        7.2033584273
  H         7.9546762845        3.9649541503        7.2037631601
  H         7.1817349822        2.6997671021        6.7087632515
  H         8.7748036413        2.7178382457        6.7207202627
  H         7.1369195891        2.7523313390        8.9929047583
  H         8.8289013271        2.7341803028        8.9732397947
  H         7.9578570964        1.4055055203        8.3768707250
 Pb        -0.1733645398        5.3063482805        5.6301052454
 Br         2.6272269225        5.4489206350        5.4558269181
 Br        -0.1088664882        8.1983439699        5.5843875239
 Br        -0.0869175992        5.2569367239        8.4370295808
  C         2.6518459927        7.8126929076        8.4709660292
  N         2.6501117901        8.3768144944        7.1935062187
  H         2.6597375577        9.3458789605        7.2100570774
  H         1.8481399192        8.0771769135        6.7132203746
  H         3.4530051647        8.0746967564        6.7147104635
  H         1.8060010292        8.1032034273        8.9861563068
  H         3.5022796527        8.1023899783        8.9800630946
  H         2.6579787415        6.7870943477        8.3689168421
 Pb         5.3709144666        5.3358964170        5.6438503166
 Br         8.3132168235        5.4477320479        5.5025747942
 Br         5.3284399306        8.2116933461        5.5694018884
 Br         5.3311547718        5.2574130427        8.4663375344
  C         7.9749436924        7.8129893213        8.4686210778
  N         7.9753981366        8.3801673798        7.1907544583
  H         7.9492206624        9.3508747016        7.2033898820
  H         7.1817730457        8.0645619355        6.7050096059
  H         8.7734133386        8.0780793594        6.7158932558
  H         7.1315089864        8.1078311784        8.9856866703
  H         8.8296307087        8.0997432808        8.9714639599
  H         7.9583373961        6.7871749852        8.3671337219
      96
 i =        7, E =      -805.2112289863
 Pb        -0.2003226095       -0.2292656803        0.0099484420
 Br         2.5697555810       -0.0727649968        0.0161104254
 Br        -0.1421957126        2.5309410323        0.0894377773
 Br        -0.1506897022       -0.1681985250        2.7023865060
  C         2.5955108957        2.3965118786        3.1194278974
  N         2.5921576365        2.9501345002        1.8348735279
  H         2.6009976113        3.9255561198        1.8501863326
  H         1.7918871289        2.6737933416        1.3432105604
  H         3.3933982043        2.6687266661        1.3448770007
  H         1.7506488084        2.7160154655        3.6192100821
  H         3.4410178954        2.7279330511        3.6133568433
  H         2.6042738137        1.3627409800        3.0382890794
 Pb         5.2798355088       -0.2101467824        0.0755434437
 Br         8.1625472124       -0.0465816568        0.0974715668
 Br         5.2407138504        2.5434791173        0.0748125833
 Br         5.2672195259       -0.1599070665        2.7643717593
  C         7.8106406239        2.3971682792        3.1197363044
  N         7.8149031526        2.9536607459        1.8352952661
  H         7.7910692030        3.9310224350        1.8340240989
  H         7.0257634007        2.6589161674        1.3348543797
  H         8.6132416761        2.6800998321        1.3507425988
  H         6.9779867653        2.7438892303        3.6241548673
  H         8.6726330620        2.7005402398        3.6022930877
  H         7.7723453993        1.3634547018        3.0370432956
 Pb        -0.1735094845        5.2780988367        0.0508077427
 Br         2.5645627836        5.3611225917       -0.0108888789
 Br        -0.1275300655        8.1036488633        0.1598332166
 Br        -0.1546269445        5.2833519283        2.7402028090
  C         2.5949251052        7.7023093751        3.1079094128
  N         2.5926504577        8.2654167876        1.8252930399
  H         2.6009025437        9.2394318735        1.8411831680
  H         1.7907212584        7.9651202850        1.3434753064
  H         3.3921217557        7.9591823465        1.3428545873
  H         1.7438062417        7.9860143270        3.6201696808
  H         3.4497422529        7.9899816658        3.6126769456
  H         2.6020629020        6.6691314414        3.0190225161
 Pb         5.2779093668        5.2837671612        0.1053024255
 Br         8.1491739887        5.3757081209        0.0730921569
 Br         5.2420442004        8.1364290476        0.1477607941
 Br         5.2566959961        5.2928700650        2.7851555705
  C         7.8097072561        7.7029881967        3.1077379135
  N         7.8176640322        8.2688585904        1.8247066412
  H         7.7796241139        9.2448668140        1.8337442169
  H         7.0264318554        7.9458504692        1.3359773361
  H         8.6085771891        7.9608896251        1.3471436952
  H         6.9649401582        8.0023678797        3.6212181571
  H         8.6740823795        7.9758773711        3.6027078020
  H         7.7766192061        6.6701635808        3.0154886135
 Pb        -0.1471932096       -0.2730194461        5.5176645252
 Br         2.5390134356       -0.0637712820        5.3378305077
 Br        -0.1376612797        2.4830044374        5.4338801983
 Br        -0.1364394660       -0.2008254935        8.2638260652
  C         2.5957359070        2.3909269927        8.3164383154
  N         2.5924540361        2.9526982856        7.0347408072
  H         2.6007218310        3.9280640509        7.0468789629
  H         1.7897000293        2.6701263463        6.5507486731
  H         3.3935946870        2.6644063613        6.5500509555
  H         1.7546138742        2.7042469852        8.8277324145
  H         3.4393238350        2.7101321342        8.8209385844
  H         2.6022866415        1.3594959292        8.2062264298
 Pb         5.3011712137       -0.2417430588        5.5782685106
 Br         8.1555251171       -0.0541571700        5.3996059826
 Br         5.2351881585        2.5203142836        5.4162694034
 Br         5.2543430593       -0.1980470359        8.2867682331
  C         7.8102513082        2.3905592441        8.3152815949
  N         7.8178605738        2.9541889099        7.0337693165
  H         7.7826747995        3.9312752689        7.0301070886
  H         7.0280747608        2.6496451620        6.5413427180
  H         8.6182221759        2.6766130518        6.5550827859
  H         6.9780968044        2.7205227746        8.8317565149
  H         8.6662797859        2.6918742332        8.8080422811
  H         7.7830916521        1.3591781093        8.2034839830
 Pb        -0.1381960071        5.2334470501        5.5273626010
 Br         2.5308584434        5.3694723423        5.3016948945
 Br        -0.1525178927        8.0747341615        5.4721319560
 Br        -0.1434336546        5.2298130874        8.3097983688
  C         2.5959417585        7.7013802783        8.3021352763
  N         2.5902504790        8.2686999970        7.0195596034
  H         2.6019496025        9.2425736798        7.0333381702
  H         1.7890153172        7.9582069344        6.5441980872
  H         3.3925131106        7.9525828238        6.5476955357
  H         1.7497756494        7.9818178128        8.8232675899
  H         3.4457156791        7.9833790362        8.8173045087
  H         2.6011840138        6.6699620270        8.1870193417
 Pb         5.3090350357        5.2416384563        5.5903132242
 Br         8.1498137061        5.3641142515        5.3653138664
 Br         5.2287395795        8.1129647981        5.4425325938
 Br         5.2431665541        5.2342501060        8.3035477652
  C         7.8129975742        7.7020434399        8.2991505289
  N         7.8185240034        8.2715968320        7.0154371861
  H         7.7747875149        9.2471903067        7.0259830459
  H         7.0269540950        7.9385742331        6.5357351981
  H         8.6147851564        7.9596254411        6.5472148543
  H         6.9705807421        7.9917501894        8.8219683416
  H         8.6678521719        7.9792363233        8.8065805777
  H         7.7845696734        6.6704050157        8.1851662482
      96
 i =        8, E =      -805.2146900764
 Pb        -0.1773352541       -0.2126082969       -0.0034951948
 Br         2.4185474351       -0.1231393787       -0.0815830109
 Br        -0.1650414999        2.4248381171        0.0255916497
 Br        -0.1881696704       -0.1586517221        2.6735858781
  C         2.5439995767        2.3497613493        3.0761460404
  N         2.5336511269        2.8950252052        1.7602852594
  H         2.5508570787        3.8781772435        1.7759590832
  H         1.7165963665        2.6145292425        1.2676534315
  H         3.3556327148        2.6104335113        1.2743275337
  H         1.6861297555        2.6702137508        3.5868368323
  H         3.4006266708        2.6873836248        3.5815469138
  H         2.5548764862        1.3061065306        2.9950814429
 Pb         5.2859540416       -0.1790518933        0.0927556537
 Br         8.0206117360       -0.1197459660       -0.0028605595
 Br         5.1686159604        2.4811892393       -0.0139088383
 Br         5.2176357612       -0.1349328888        2.7356402456
  C         7.6732843833        2.3505129545        3.0789427360
  N         7.6858274475        2.8967613915        1.7627868403
  H         7.6353532999        3.8829042946        1.7540035421
  H         6.8817903732        2.5891241055        1.2615625138
  H         8.5020479565        2.6262845751        1.2801846140
  H         6.8350382152        2.7193499470        3.5929559032
  H         8.5559908385        2.6425995545        3.5672780819
  H         7.6035565774        1.3075877633        2.9960132931
 Pb        -0.1827551897        5.2059629366        0.0767357944
 Br         2.4345888047        5.2534363874       -0.1041601417
 Br        -0.1929824404        7.9711184059        0.0993189811
 Br        -0.1844498367        5.2481263422        2.7358867049
  C         2.5405992431        7.5557799790        3.0629113757
  N         2.5343503526        8.1146581805        1.7507192892
  H         2.5536683346        9.0967042104        1.7593785493
  H         1.7178062518        7.8045296659        1.2682875855
  H         3.3525575063        7.8004317290        1.2715955107
  H         1.6734583139        7.8265671410        3.5899673668
  H         3.4134252854        7.8291959398        3.5802470475
  H         2.5483000262        6.5147410949        2.9545629241
 Pb         5.2831620816        5.2259231188        0.1385893144
 Br         8.0328685992        5.2633294473       -0.0325429886
 Br         5.1532008448        7.9711844522        0.0601115267
 Br         5.1991398286        5.2588670788        2.7750010580
  C         7.6732809026        7.5562492426        3.0638647233
  N         7.6906800398        8.1166857628        1.7509484596
  H         7.6251657220        9.1008726414        1.7502840775
  H         6.8861442508        7.7754847233        1.2630990781
  H         8.4958029860        7.8074216171        1.2730796767
  H         6.8147822660        7.8560046444        3.5904296496
  H         8.5570525882        7.8085480876        3.5692996770
  H         7.6138821310        6.5158600099        2.9537709390
 Pb        -0.1898777894       -0.2863786313        5.3910991163
 Br         2.5329327836       -0.1119920068        5.1744610866
 Br        -0.1833733868        2.4124347572        5.3183641994
 Br        -0.2179552235       -0.2059828678        8.0726759766
  C         2.5446621367        2.3352030182        8.1664525239
  N         2.5336562090        2.8959553254        6.8568494021
  H         2.5510802721        3.8783397582        6.8685758798
  H         1.7174280289        2.6093007266        6.3697523274
  H         3.3532534360        2.6014760311        6.3735876225
  H         1.6915312980        2.6469662429        8.6934557906
  H         3.3997338597        2.6594372469        8.6838108204
  H         2.5531148162        1.2955579018        8.0401618916
 Pb         5.2450264821       -0.2060989010        5.4423500467
 Br         8.0254727746       -0.1223877248        5.2802402145
 Br         5.1401796368        2.4201812340        5.2859250128
 Br         5.1980001766       -0.2077603192        8.1942146660
  C         7.6737915921        2.3340397577        8.1676522526
  N         7.6935531788        2.8926884220        6.8571307801
  H         7.6308036927        3.8776356936        6.8486065364
  H         6.8929444652        2.5748394726        6.3602903235
  H         8.5136175365        2.6246620146        6.3804020162
  H         6.8325097969        2.6810645268        8.6944005894
  H         8.5462244005        2.6272496950        8.6705383149
  H         7.6215529746        1.2950151963        8.0392164045
 Pb        -0.2199996784        5.1094370744        5.4432272466
 Br         2.5410256377        5.2674188784        5.1097921796
 Br        -0.2135572244        7.9098766774        5.3775850249
 Br        -0.2232087085        5.1981041155        8.0905562379
  C         2.5445710722        7.5482866531        8.1476654224
  N         2.5283603842        8.1171654332        6.8371548765
  H         2.5483921154        9.0986188960        6.8430564602
  H         1.7136576898        7.7989039756        6.3612216874
  H         3.3483064299        7.7912190156        6.3692196352
  H         1.6837448881        7.8139804228        8.6859583005
  H         3.4094519447        7.8206166155        8.6786027881
  H         2.5485343626        6.5098742620        8.0035049598
 Pb         5.2331745808        5.1738293663        5.4459155956
 Br         8.0354203042        5.2603310370        5.2250398380
 Br         5.1524841194        7.9360545848        5.3297197547
 Br         5.1878117507        5.2034844001        8.2259567057
  C         7.6784198149        7.5498471827        8.1444965766
  N         7.6938379902        8.1184905699        6.8315372542
  H         7.6170533738        9.1014878162        6.8340596700
  H         6.8898275165        7.7659179397        6.3536879163
  H         8.5050004044        7.8047678366        6.3658626310
  H         6.8211792017        7.8366995370        8.6796398489
  H         8.5484830617        7.8118005179        8.6673814023
  H         7.6266496388        6.5116338317        8.0022780094
      96
 i =        9, E =      -805.2548619392
 Pb        -0.2570706686       -0.2778200800        0.0488375959
 Br         2.5333114778       -0.1441017656       -0.1536494516
 Br        -0.1831842100        2.5134116269       -0.0177697528
 Br        -0.2022788885       -0.1680666873        2.6122437478
  C         2.5671218846        2.3481375798        3.1364089370
  N         2.5612104069        2.9042470566        1.7627696559
  H         2.5778472011        3.9116324381        1.7558442329
  H         1.7078382211        2.6146747445        1.2487689237
  H         3.4137149080        2.6058716907        1.2513064936
  H         1.6712651692        2.6864611604        3.6626243787
  H         3.4628090600        2.7092205413        3.6500820207
  H         2.5848252538        1.2784783696        3.0494675294
 Pb         5.3576074522       -0.2288186229        0.1711195331
 Br         8.1147101133       -0.1676017560       -0.0823434472
 Br         5.2465136405        2.5361717152       -0.0696244657
 Br         5.3247314399       -0.1192689069        2.7039413637
  C         7.7796267207        2.3506343138        3.1417279938
  N         7.7917888604        2.9007185287        1.7649524853
  H         7.7228606379        3.9113437488        1.7319519380
  H         6.9620064216        2.5675419920        1.2378635349
  H         8.6506944548        2.6339146134        1.2668178120
  H         6.9127233399        2.7622517465        3.6653441887
  H         8.7096217821        2.6415438615        3.6419605767
  H         7.6704740975        1.2827561028        3.0571893968
 Pb        -0.2657607846        5.2187360337        0.1372130889
 Br         2.5338739443        5.2742372933       -0.1835803439
 Br        -0.2575161406        8.0144568113        0.0618495945
 Br        -0.1957813875        5.2728005960        2.6777915776
  C         2.5631378463        7.5634263559        3.1201517621
  N         2.5562550510        8.1353290479        1.7520198260
  H         2.5825940259        9.1426888383        1.7297976697
  H         1.7066262887        7.8202147562        1.2447617934
  H         3.4076026657        7.8121308907        1.2492690613
  H         1.6575128780        7.8474655389        3.6645369929
  H         3.4797746612        7.8458350768        3.6510998135
  H         2.5712367066        6.5002985053        2.9796595821
 Pb         5.3513864342        5.2705697567        0.2314056504
 Br         8.1382863701        5.2807871798       -0.1192196002
 Br         5.2246159846        8.0252217845        0.0092933124
 Br         5.3013006944        5.2950830966        2.7309127525
  C         7.7825243499        7.5639445803        3.1221323311
  N         7.7933047980        8.1351284860        1.7513068809
  H         7.7126744775        9.1421723172        1.7224145249
  H         6.9641214814        7.7721471756        1.2359153972
  H         8.6424961978        7.8310241657        1.2583598814
  H         6.8865781185        7.8930798965        3.6602624224
  H         8.7095520277        7.8147155925        3.6452051661
  H         7.6912979941        6.5014326721        2.9869550453
 Pb        -0.2244730452       -0.3168850019        5.4288105805
 Br         2.5033723079       -0.1476000793        5.1783039160
 Br        -0.2206221643        2.4110658198        5.3625695612
 Br        -0.2855468312       -0.2382641972        8.1602207559
  C         2.5679010257        2.3231006491        8.2901412726
  N         2.5560758496        2.9033966632        6.9260583144
  H         2.5777428502        3.9095059364        6.9186074012
  H         1.7071544980        2.6066276030        6.4159330856
  H         3.4078505968        2.5973340794        6.4186122036
  H         1.6777899511        2.6479085332        8.8378041786
  H         3.4644732456        2.6657593395        8.8204031864
  H         2.5836903558        1.2589601945        8.1430304206
 Pb         5.3433174719       -0.3121218750        5.5651004387
 Br         8.1948465279       -0.1719535351        5.3348378209
 Br         5.2033055246        2.5495746862        5.3222030144
 Br         5.2989170910       -0.2301407621        8.2410409366
  C         7.7791895980        2.3218306539        8.2925031485
  N         7.8054846885        2.8902166279        6.9241899407
  H         7.7196410058        3.8987663026        6.9013975989
  H         6.9814021729        2.5494330202        6.3984618715
  H         8.6727369195        2.6344447746        6.4349505796
  H         6.9038939245        2.7042656716        8.8314932051
  H         8.6950274686        2.6125205213        8.8151550954
  H         7.6951756782        1.2594348301        8.1486786564
 Pb        -0.2094101077        5.1340468016        5.5108137486
 Br         2.4969902560        5.2761133371        5.0916139047
 Br        -0.2829496081        7.9019169368        5.4567490684
 Br        -0.2886795622        5.2373353279        8.2414207722
  C         2.5636976967        7.5455852039        8.2689810965
  N         2.5493012620        8.1384331419        6.9070274327
  H         2.5719277437        9.1448378504        6.8808041438
  H         1.7026022095        7.8118744341        6.4066345566
  H         3.3981295132        7.8039042351        6.4095732694
  H         1.6678393297        7.8218996832        8.8305493769
  H         3.4738510491        7.8305757248        8.8100468572
  H         2.5756896975        6.4857517571        8.0852548316
 Pb         5.3015255778        5.1850035641        5.6037429953
 Br         8.1673510578        5.2860063863        5.2550329635
 Br         5.2302555705        7.9612890520        5.3874720231
 Br         5.2895445642        5.2503607186        8.2862033695
  C         7.7845356310        7.5477975609        8.2692225511
  N         7.8073475045        8.1347242654        6.9033395677
  H         7.7035816080        9.1412791437        6.8699430747
  H         6.9814384767        7.7603562489        6.3944935806
  H         8.6565282747        7.8324648646        6.4129303469
  H         6.8880422000        7.8627852104        8.8135037321
  H         8.6971875458        7.8137739403        8.8074950390
  H         7.7107221015        6.4892028029        8.0878072892
      96
 i =       10, E =      -805.3238962768
 Pb        -0.2239633153       -0.1843898676       -0.0731556731
 Br         2.6461028167       -0.1299338075       -0.1462408228
 Br        -0.1854348610        2.5593073191       -0.0030692456
 Br        -0.1906944424       -0.1877742693        2.6812791233
  C         2.5781798426        2.3784015640        3.2150609680
  N         2.5923782061        2.9535536926        1.8164498534
  H         2.5944118676        3.9763763552        1.7665060412
  H         1.7359529200        2.6539067971        1.2833673025
  H         3.4324532284        2.6352206664        1.2718109547
  H         1.6769540197        2.7340702468        3.7453010320
  H         3.4878833015        2.7601789154        3.7257483385
  H         2.6051461798        1.2933757755        3.1315218286
 Pb         5.2618956085       -0.1618852985        0.0067552892
 Br         8.1711513658       -0.1554054222       -0.0960382039
 Br         5.2943955117        2.5516669991       -0.0392213184
 Br         5.3937598873       -0.1296047079        2.8857696279
  C         7.8592795494        2.3824920620        3.2221839567
  N         7.8587213798        2.9422111107        1.8160209790
  H         7.7968019134        3.9664783617        1.7512650195
  H         7.0422498315        2.5790645543        1.2601931437
  H         8.7299897749        2.6783774268        1.3074659920
  H         6.9890146409        2.8303094846        3.7462732621
  H         8.8001546532        2.6730689672        3.7259924324
  H         7.7236114104        1.3009068386        3.1512050035
 Pb        -0.2092475778        5.3276959301        0.0147547887
 Br         2.6814631132        5.3707271956       -0.1956053330
 Br        -0.2866012457        8.0350443357        0.0825636704
 Br        -0.1844093500        5.3016253408        2.7587593889
  C         2.5777705968        7.6628885235        3.1931745914
  N         2.5785519743        8.2591804652        1.8020916291
  H         2.5973076749        9.2829664940        1.7380932914
  H         1.7278563174        7.9426311583        1.2728140508
  H         3.4225608459        7.9242791835        1.2706197809
  H         1.6708296078        7.9777846003        3.7413743055
  H         3.5005958689        7.9714370009        3.7249912585
  H         2.5851336197        6.5876627751        3.0382910867
 Pb         5.2422422554        5.3639272155        0.0339047625
 Br         8.1188871762        5.3851303159       -0.1512699238
 Br         5.2737761556        8.1434382487        0.0403695428
 Br         5.3587269950        5.3424492440        2.9543076814
  C         7.8603714425        7.6620869790        3.1980078424
  N         7.8524048246        8.2487806541        1.8015429103
  H         7.7833084398        9.2729860861        1.7388246047
  H         7.0364997985        7.8737367932        1.2537109012
  H         8.7200542015        7.9603282397        1.3003859664
  H         6.9663916195        8.0357740593        3.7337520403
  H         8.7960506404        7.9279180008        3.7242950205
  H         7.7562368377        6.5882965354        3.0582353531
 Pb        -0.1362230296       -0.3248091280        5.5634078210
 Br         2.5472673002       -0.1602008865        5.2696145276
 Br        -0.2134694530        2.4469526609        5.4642971596
 Br        -0.2999695997       -0.2853185602        8.3356623197
  C         2.5821130113        2.3445651030        8.4970553922
  N         2.5778917420        2.9528289375        7.1094903288
  H         2.5924174303        3.9740874103        7.0718985788
  H         1.7261846311        2.6442882555        6.5822750239
  H         3.4222926871        2.6292135646        6.5751868990
  H         1.6836787821        2.6817364984        9.0489251610
  H         3.4924687405        2.7001156183        9.0244892471
  H         2.6038236379        1.2650460745        8.3478046017
 Pb         5.3252118545       -0.2302371480        5.6881838086
 Br         8.1652813477       -0.1678114282        5.4417837020
 Br         5.2511272692        2.5168144349        5.4392806090
 Br         5.3682495276       -0.2707852536        8.3628330172
  C         7.8542266840        2.3412899412        8.5005033875
  N         7.8748979537        2.9280639312        7.1054734237
  H         7.7895315652        3.9501588334        7.0618779247
  H         7.0665294617        2.5554582467        6.5481723222
  H         8.7591323085        2.6818659941        6.6091427256
  H         6.9738293773        2.7550663149        9.0358760687
  H         8.7826076989        2.6276096825        9.0316023240
  H         7.7495405670        1.2651313153        8.3638668049
 Pb        -0.1216217591        5.2367903007        5.6734714842
 Br         2.5693368838        5.3459986142        5.1646371017
 Br        -0.3090098608        8.0002159797        5.5907528968
 Br        -0.3048300896        5.2823240332        8.4787744498
  C         2.5722355836        7.6326567468        8.4765424333
  N         2.5702083118        8.2598113100        7.0969458207
  H         2.5857779503        9.2831914110        7.0290527627
  H         1.7225856638        7.9308184547        6.5723423682
  H         3.4074422975        7.9205857676        6.5605273979
  H         1.6758041779        7.9376201013        9.0440524809
  H         3.4953903745        7.9434724130        9.0071439851
  H         2.5934143688        6.5618191202        8.2756447499
 Pb         5.2456372969        5.3451345411        5.7975711271
 Br         8.1276322043        5.3892270732        5.3487102440
 Br         5.2737448774        8.0806151930        5.5093521918
 Br         5.3576175981        5.3067015003        8.4024564297
  C         7.8589360157        7.6357365276        8.4838385722
  N         7.8772762421        8.2471037001        7.0986767502
  H         7.7787370415        9.2678941843        7.0221870467
  H         7.0704570941        7.8556195413        6.5481272394
  H         8.7396254415        7.9706921963        6.5840431232
  H         6.9575361311        7.9934697102        9.0190796879
  H         8.7826428282        7.9168069912        9.0192380930
  H         7.7796865188        6.5674985470        8.2862512028
      96
 i =       11, E =      -805.2590175431
 Pb        -0.2602405470       -0.2935698124       -0.1083200440
 Br         2.5707130001       -0.1125627218       -0.1139897344
 Br        -0.1779434268        2.7218119294        0.0018418041
 Br        -0.1784704453       -0.2127585942        2.8059639065
  C         2.5700507609        2.4496489943        3.1927685627
  N         2.5751949807        3.0198306755        1.8184201796
  H         2.5835349198        4.0562795956        1.7799510948
  H         1.7425609913        2.7089726109        1.3035143764
  H         3.3988185716        2.6900801331        1.3007003438
  H         1.6905483066        2.7936698707        3.7124828091
  H         3.4464826098        2.8152846408        3.7058540398
  H         2.5892890800        1.3494291182        3.1293757003
 Pb         5.3518281106       -0.2334207815       -0.0365883306
 Br         8.1032369378       -0.1168511240       -0.0485837481
 Br         5.2629491759        2.7559400432       -0.0150709077
 Br         5.3260167314       -0.1572287190        2.8099283302
  C         7.8127422138        2.4498474652        3.2028923044
  N         7.8218842165        3.0087904012        1.8221272567
  H         7.7599249335        4.0446111236        1.7662504117
  H         7.0273507576        2.6289488372        1.2878631882
  H         8.6701036909        2.7326038125        1.3300255427
  H         6.9793991262        2.8918211933        3.7283990287
  H         8.7289425097        2.7287494428        3.6979719808
  H         7.6939982744        1.3545481164        3.1599175384
 Pb        -0.2215880114        5.3240901860       -0.0231704902
 Br         2.4968537833        5.5045380655       -0.1697536581
 Br        -0.2679801247        8.3171957967        0.0874161627
 Br        -0.1825558683        5.3909522911        2.8879009206
  C         2.5626775233        7.8460220852        3.1616267532
  N         2.5638783422        8.4505634749        1.7999534908
  H         2.5814468014        9.4872404647        1.7572831167
  H         1.7327823989        8.1213626760        1.2954499792
  H         3.3874956944        8.0977780962        1.2938917228
  H         1.6906112119        8.1678637349        3.7064370141
  H         3.4502857434        8.1570770893        3.6934015902
  H         2.5678745619        6.7563390820        3.0385984329
 Pb         5.3689186576        5.3621910263       -0.0200322066
 Br         8.0828255728        5.5246048864       -0.0900760689
 Br         5.2431887773        8.3232258105        0.0607131745
 Br         5.2834290816        5.4500567942        2.8619478880
  C         7.8123546691        7.8396026685        3.1723631944
  N         7.8128003805        8.4340036002        1.8051369551
  H         7.7460459547        9.4692499779        1.7551394649
  H         7.0175270127        8.0454798978        1.2807756554
  H         8.6615922084        8.1398534226        1.3200643016
  H         6.9620230924        8.2270561596        3.7145676091
  H         8.7208671327        8.1111721198        3.6848018466
  H         7.7303095118        6.7515536108        3.0679123897
 Pb        -0.2413394851       -0.3184193618        5.5230679292
 Br         2.6910613231       -0.1728878962        5.3082201902
 Br        -0.1770465520        2.5558810062        5.4951147338
 Br        -0.2407543145       -0.2910230856        8.2518425518
  C         2.5704808763        2.4038034133        8.4891226071
  N         2.5616529474        3.0210935110        7.1329318234
  H         2.5745965606        4.0563979271        7.1007230292
  H         1.7325594485        2.7066152499        6.6192234302
  H         3.3832011853        2.6900404279        6.6117828387
  H         1.6933208263        2.7326688603        9.0237490728
  H         3.4552128048        2.7505604175        9.0048778068
  H         2.5864488715        1.3099367047        8.3625694994
 Pb         5.2841606456       -0.2366352822        5.5966178221
 Br         8.0406012422       -0.1435456453        5.4611087376
 Br         5.2382886922        2.6623068552        5.4998081828
 Br         5.3007793361       -0.2747398355        8.4206602804
  C         7.8101701524        2.3954428873        8.4922116765
  N         7.8323286689        2.9957148640        7.1299218721
  H         7.7530642640        4.0302409930        7.0809011921
  H         7.0511406140        2.6076972103        6.5826606112
  H         8.6938691144        2.7440064666        6.6459122121
  H         6.9606667393        2.8104616573        9.0187431772
  H         8.7149787582        2.6716393289        9.0109014242
  H         7.7131293720        1.3053184293        8.3870521768
 Pb        -0.2160378212        5.3327627630        5.6071185733
 Br         2.6381614968        5.4597233564        5.1738569053
 Br        -0.2767781146        8.1716459205        5.6053037306
 Br        -0.2588356279        5.3738723774        8.3528011593
  C         2.5620435915        7.8053436441        8.4635022845
  N         2.5490929450        8.4442034430        7.1164698860
  H         2.5681517319        9.4818495697        7.0669668133
  H         1.7256178495        8.1121108709        6.6048429852
  H         3.3672504728        8.1009627450        6.5988651897
  H         1.6919734206        8.1134341818        9.0182560206
  H         3.4521137175        8.1173842357        8.9883030798
  H         2.5741345482        6.7211225276        8.2921740881
 Pb         5.2727458770        5.3406573596        5.6446054717
 Br         8.0071343166        5.5137996377        5.3737114346
 Br         5.2358733562        8.3285937425        5.5248694876
 Br         5.2908853422        5.4094979905        8.5424587609
  C         7.8156206655        7.8100723991        8.4704183322
  N         7.8293075152        8.4298531953        7.1179539057
  H         7.7492606715        9.4638687721        7.0578484732
  H         7.0494933533        8.0273475249        6.5811070711
  H         8.6834434206        8.1579551322        6.6274120582
  H         6.9513558843        8.1709558678        9.0072601572
  H         8.7111261141        8.0826240306        9.0017036852
  H         7.7518616675        6.7274420803        8.3163668710
      96
 i =       12, E =      -805.2547476577
 Pb        -0.2834322891       -0.2359543409       -0.0609022980
 Br         2.5030884682       -0.1475249448       -0.1215995863
 Br        -0.1865379797        2.5015183652       -0.0193375736
 Br        -0.2143174000       -0.2434311193        2.7560872405
  C         2.5784982645        2.4739765835        3.1446587461
  N         2.5628054344        3.0161797241        1.7831438122
  H         2.5884304825        4.0518392306        1.7739732056
  H         1.7308955891        2.7056238888        1.2886870162
  H         3.4010600212        2.6911183851        1.3023213915
  H         1.6982027785        2.7970691943        3.6575721912
  H         3.4445043476        2.8124915755        3.6671295770
  H         2.5869996244        1.3745532588        3.0937890375
 Pb         5.4258504699       -0.1869822123        0.0587853404
 Br         8.1535708986       -0.1298384796       -0.0411453413
 Br         5.2692433481        2.5703922067       -0.0379590268
 Br         5.2945645518       -0.1831566332        2.7458868807
  C         7.8076505358        2.4716197104        3.1589234602
  N         7.8322367986        3.0052500023        1.7914107166
  H         7.7571963554        4.0394704248        1.7609282923
  H         7.0292471044        2.6275006468        1.2873985288
  H         8.6819952956        2.7296930008        1.3183001383
  H         6.9874011810        2.8979020859        3.6899887715
  H         8.7232028399        2.7303783509        3.6480294178
  H         7.7039693064        1.3777072543        3.1287855315
 Pb        -0.3555316434        5.5478103723        0.0064215881
 Br         2.4774148132        5.4955113068       -0.1585334956
 Br        -0.2666855591        8.3188794994        0.0569381506
 Br        -0.2170992144        5.3915461812        2.8681919583
  C         2.5617160595        7.8780202932        3.1096628908
  N         2.5570503221        8.4571229401        1.7612324599
  H         2.5844487359        9.4922199163        1.7553111025
  H         1.7215034393        8.1291718029        1.2824433856
  H         3.3903157358        8.1084474663        1.2857612421
  H         1.6942390969        8.1821247706        3.6530217492
  H         3.4439837901        8.1668410818        3.6428472912
  H         2.5635339444        6.7876699100        3.0069646680
 Pb         5.4108553053        5.5745846808        0.1746025584
 Br         8.2147828505        5.5100478516       -0.0533883155
 Br         5.2474504766        8.2834751411        0.0226338453
 Br         5.2581485188        5.4483528355        2.7919454020
  C         7.8061949378        7.8681238870        3.1242599644
  N         7.8271384700        8.4359316030        1.7702887232
  H         7.7453774160        9.4698925953        1.7519484689
  H         7.0191461520        8.0526396883        1.2794539112
  H         8.6761545032        8.1493911153        1.2996123858
  H         6.9704056087        8.2404510335        3.6778255282
  H         8.7154093951        8.1235139145        3.6258638683
  H         7.7400831755        6.7787056250        3.0414519323
 Pb        -0.3124196397       -0.2758947203        5.3960957745
 Br         2.4957559707       -0.1950938156        5.2860191887
 Br        -0.1814077794        2.4913733930        5.4755578157
 Br        -0.2233856724       -0.2907875604        8.2372798919
  C         2.5750621214        2.4197335688        8.3977585267
  N         2.5545861165        3.0179384772        7.0609925773
  H         2.5739361710        4.0528256783        7.0517944989
  H         1.7237906756        2.7132573911        6.5622248119
  H         3.3835132461        2.6954816219        6.5624801797
  H         1.6978754552        2.7277254134        8.9236380385
  H         3.4523221304        2.7462521043        8.9135441527
  H         2.5838147181        1.3267679776        8.2826948707
 Pb         5.4386575636       -0.1698732373        5.4726558312
 Br         8.1845702052       -0.1483432427        5.4352908613
 Br         5.2508412523        2.5456645944        5.4932018901
 Br         5.2632149420       -0.2682355678        8.2898293474
  C         7.8067770383        2.4085711763        8.4016513653
  N         7.8431238814        2.9936093684        7.0591074812
  H         7.7514304102        4.0273541712        7.0211587961
  H         7.0560102592        2.6141821210        6.5336710206
  H         8.7045596130        2.7480216036        6.5879203268
  H         6.9683697916        2.8079952087        8.9304528041
  H         8.7111608373        2.6655656480        8.9106904197
  H         7.7169467012        1.3185288666        8.3125037014
 Pb        -0.3454683361        5.3820177601        5.4370352747
 Br         2.4653110158        5.4623911958        5.1451513556
 Br        -0.2722659206        8.2118956782        5.5543165178
 Br        -0.2418855328        5.3658835586        8.2412261328
  C         2.5693385982        7.8306481431        8.3656266973
  N         2.5374272755        8.4437512314        7.0331032656
  H         2.5637224977        9.4804544245        7.0270566630
  H         1.7091646833        8.1269163662        6.5422503554
  H         3.3715445596        8.1108315242        6.5504230743
  H         1.6984502576        8.1149767879        8.9152994894
  H         3.4489299775        8.1201052159        8.8990212677
  H         2.5684682015        6.7458547304        8.2142422142
 Pb         5.4152815717        5.4457877947        5.4822052332
 Br         8.1818898701        5.5073134135        5.3590956361
 Br         5.2293094719        8.2894842809        5.4749341233
 Br         5.2559130687        5.4094227287        8.2848746224
  C         7.8145828529        7.8366271793        8.3707744939
  N         7.8334799268        8.4319271791        7.0327350626
  H         7.7488264646        9.4657861437        7.0136401320
  H         7.0431095806        8.0400698355        6.5267356916
  H         8.7017727862        8.1690399697        6.5730564780
  H         6.9630561801        8.1723029088        8.9215728067
  H         8.7068031500        8.0825900853        8.9051714005
  H         7.7596573830        6.7510606350        8.2493533504
      96
 i =       13, E =      -805.3626245058
 Pb        -0.2011983409       -0.2196707465       -0.0051074617
 Br         2.5203422897       -0.1801308496       -0.1496608698
 Br        -0.2143788311        2.4619607759       -0.0527487217
 Br        -0.2592940554       -0.2445597875        2.6384878120
  C         2.5968215587        2.4263047034        3.1741369980
  N         2.5855067910        2.9575272025        1.7836346960
  H         2.6088378866        3.9817120764        1.7642583097
  H         1.7290130241        2.6586708111        1.2763639417
  H         3.4436341431        2.6428815523        1.2857998512
  H         1.6919903021        2.7543982267        3.6935064677
  H         3.4922101663        2.7711539472        3.7002858869
  H         2.6091767654        1.3407890846        3.1123694441
 Pb         5.4266913828       -0.2251775256        0.0291082953
 Br         8.2212419274       -0.1621545142       -0.0767170120
 Br         5.3252514842        2.5281265118       -0.0708653507
 Br         5.3624420309       -0.1763275106        2.8027725290
  C         7.8823037516        2.4265426884        3.1907419028
  N         7.9035064224        2.9412617047        1.7912216368
  H         7.8203268586        3.9644475822        1.7560442038
  H         7.0794898815        2.5753882814        1.2717597750
  H         8.7829427539        2.6833068058        1.3096744246
  H         7.0361941891        2.8641445692        3.7242382407
  H         8.8263581008        2.6829724815        3.6840695250
  H         7.7618374789        1.3463080135        3.1475344960
 Pb        -0.1952555788        5.4588344821        0.0264094864
 Br         2.5341402399        5.3997337425       -0.1684306507
 Br        -0.3053268628        8.1492312089        0.0231530654
 Br        -0.2546811496        5.3276716858        2.6624134798
  C         2.5812237037        7.7348323688        3.1422750752
  N         2.5757863628        8.2935829836        1.7620552741
  H         2.6077583814        9.3179561499        1.7433461845
  H         1.7194006943        7.9836178642        1.2646416336
  H         3.4300019244        7.9635287237        1.2688576965
  H         1.6822550058        8.0366691682        3.6866705872
  H         3.4963461628        8.0185135255        3.6758320818
  H         2.5825146338        6.6581496971        3.0157841526
 Pb         5.4372204743        5.4549321145        0.0696778307
 Br         8.1445365253        5.4067032244       -0.0804515083
 Br         5.2905103930        8.2004748615       -0.0205653060
 Br         5.3225188719        5.3640900062        2.8640824623
  C         7.8821531707        7.7272063524        3.1563956931
  N         7.9004229353        8.2715809799        1.7694087723
  H         7.8106999707        9.2959012152        1.7455257517
  H         7.0725220127        7.9025354392        1.2623450384
  H         8.7757589343        8.0051422360        1.2867783656
  H         7.0159804026        8.0982475746        3.7097759918
  H         8.8224697457        7.9748125586        3.6620111258
  H         7.7995155537        6.6505559092        3.0529473998
 Pb        -0.2229253690       -0.3233791134        5.5142319628
 Br         2.4902156942       -0.2114954269        5.3092346788
 Br        -0.2213371752        2.4643724311        5.4893412607
 Br        -0.2684199629       -0.2848283732        8.2984006867
  C         2.5953514395        2.3730057479        8.4537579507
  N         2.5739126346        2.9585905507        7.0890358496
  H         2.5958384647        3.9816838427        7.0763460211
  H         1.7180088622        2.6670599680        6.5785035717
  H         3.4263283708        2.6481034490        6.5781197704
  H         1.6930542520        2.6774083000        8.9920696068
  H         3.4981879881        2.6974084256        8.9804307052
  H         2.6060705949        1.2932369248        8.3233226179
 Pb         5.4555473597       -0.2387216081        5.5088605614
 Br         8.2586710597       -0.1666922649        5.4647850181
 Br         5.2972406180        2.5186339461        5.5028055095
 Br         5.3302376893       -0.2574960797        8.3428581088
  C         7.8787730003        2.3636109194        8.4601137894
  N         7.9226154881        2.9290080158        7.0861401395
  H         7.8146515861        3.9513917944        7.0531220847
  H         7.1124633950        2.5626616535        6.5489190062
  H         8.8131816050        2.7023514221        6.6064148598
  H         7.0157074154        2.7644387469        8.9969994275
  H         8.8116835436        2.6119918405        8.9778249717
  H         7.7755310000        1.2864270539        8.3539501878
 Pb        -0.2418455578        5.2536799883        5.5914814062
 Br         2.4589959639        5.3566655257        5.1870852521
 Br        -0.3178146618        8.0958154841        5.5633360120
 Br        -0.2841132977        5.2990192874        8.3404187048
  C         2.5864715399        7.6866329793        8.4220763677
  N         2.5574219519        8.2807303938        7.0586287437
  H         2.5826718310        9.3062949584        7.0474048874
  H         1.7021764062        7.9820627072        6.5568171048
  H         3.4146146484        7.9636452453        6.5607597974
  H         1.6886763104        7.9628073365        8.9829011803
  H         3.4975558943        7.9684052662        8.9614335640
  H         2.5893626577        6.6146107991        8.2499793101
 Pb         5.4285867065        5.3949330435        5.5060991942
 Br         8.2169072750        5.4081436896        5.3981192306
 Br         5.2860748189        8.1137276091        5.4827090439
 Br         5.3221776718        5.3381673839        8.3509573663
  C         7.8885373765        7.6924673660        8.4295540819
  N         7.9130293816        8.2690717239        7.0592061044
  H         7.8078377432        9.2917474277        7.0377767892
  H         7.0986370384        7.8931895736        6.5399195916
  H         8.8057621423        8.0241655045        6.5866990302
  H         7.0073009302        8.0252546736        8.9842268026
  H         8.8112458621        7.9323134941        8.9683531174
  H         7.8209704635        6.6191627409        8.2845247192
      96
 i =       14, E =      -805.3507092523
 Pb        -0.1482056081       -0.2027391626       -0.0966817003
 Br         2.5713897461       -0.2115813795       -0.1763087151
 Br        -0.2270352842        2.5847940825       -0.0763853913
 Br        -0.2818231972       -0.2456354209        2.7645201913
  C         2.5993120426        2.3824418247        3.2170967748
  N         2.6079374268        2.9237973727        1.8006471609
  H         2.6138032433        3.9430243222        1.7389905256
  H         1.7359812022        2.6301423685        1.2692837164
  H         3.4618568240        2.6074336411        1.2596199562
  H         1.6751545969        2.7353695614        3.7356073810
  H         3.5184578056        2.7576550679        3.7316040552
  H         2.6174771595        1.3032333320        3.1398402369
 Pb         5.3245973063       -0.1596824626        0.0164101267
 Br         8.2465364738       -0.1967485244       -0.1169219779
 Br         5.3668410701        2.5784955954       -0.0929862547
 Br         5.4371841516       -0.1745404734        2.7592031583
  C         7.9241001028        2.3864731634        3.2374163614
  N         7.9339920479        2.8998311838        1.8082882802
  H         7.8478208557        3.9180465490        1.7378832432
  H         7.1096512880        2.5332669150        1.2502164569
  H         8.8315767233        2.6563595667        1.3049464845
  H         7.0587964096        2.8595072782        3.7589431766
  H         8.8921983379        2.6575106392        3.7269009624
  H         7.7726601946        1.3124599735        3.1805618476
 Pb        -0.1504322563        5.2576511311       -0.1098264222
 Br         2.5969867257        5.3487207822       -0.1872824335
 Br        -0.3451044645        8.0304547306       -0.0068676989
 Br        -0.2729299394        5.2833182657        2.7837337277
  C         2.5872940397        7.6238084034        3.1869259925
  N         2.5878719661        8.1855329506        1.7806352853
  H         2.6129020617        9.2065155876        1.7148608940
  H         1.7236073199        7.8903225839        1.2486288168
  H         3.4414124210        7.8625876550        1.2465129639
  H         1.6625324483        7.9470248327        3.7226246756
  H         3.5291041611        7.9272113829        3.7104177971
  H         2.5850488546        6.5548530684        3.0290689018
 Pb         5.2448571885        5.2918363207       -0.0014742014
 Br         8.2505405114        5.3531148429       -0.1300273764
 Br         5.3164825022        8.0649584276       -0.0580141060
 Br         5.3939989715        5.3166211958        2.6996033308
  C         7.9287073229        7.6192078361        3.2006483906
  N         7.9283872121        8.1673640630        1.7863874550
  H         7.8390728783        9.1845925233        1.7244868873
  H         7.1047154417        7.7956814918        1.2372276152
  H         8.8201106969        7.9113990839        1.2807267676
  H         7.0352428379        8.0159424238        3.7379734385
  H         8.8919163684        7.8787355837        3.7069396616
  H         7.8151373458        6.5490032484        3.0729229949
 Pb        -0.1725454091       -0.2963105364        5.5716507803
 Br         2.6302281420       -0.2309222590        5.3231936242
 Br        -0.2533694773        2.4483196589        5.5023763827
 Br        -0.3072943610       -0.2899705867        8.3152634795
  C         2.5993800478        2.3298499437        8.5278177819
  N         2.5873451451        2.9242267059        7.1381065512
  H         2.6023864553        3.9415722399        7.1017166646
  H         1.7145205940        2.6363274536        6.6097106370
  H         3.4455953347        2.6153781984        6.5962533049
  H         1.6804125388        2.6471599200        9.0779746809
  H         3.5232698465        2.6690811344        9.0598538648
  H         2.6145469905        1.2563354742        8.3786543158
 Pb         5.3420778404       -0.2582047996        5.6684902373
 Br         8.2192854945       -0.1910362238        5.4896152345
 Br         5.3282232139        2.5186550200        5.4954965466
 Br         5.4049800524       -0.2680764534        8.3619048905
  C         7.9189692621        2.3218032988        8.5382417077
  N         7.9657628775        2.8855121288        7.1350155021
  H         7.8434484072        3.9020176535        7.0923767261
  H         7.1501499120        2.5162704532        6.5685270359
  H         8.8768709918        2.6747062002        6.6401060241
  H         7.0355474582        2.7479104231        9.0738942579
  H         8.8729228953        2.5728689072        9.0644405096
  H         7.7902721399        1.2511943664        8.4117493455
 Pb        -0.1937022988        5.2052160601        5.6368392390
 Br         2.5881062235        5.2924858018        5.2282923149
 Br        -0.3662475800        7.9071731287        5.5829094877
 Br        -0.3207921428        5.2709425714        8.3758882069
  C         2.5830460286        7.5726376593        8.4982351092
  N         2.5725360814        8.1756200206        7.1104583033
  H         2.5859491443        9.1969639608        7.0636233671
  H         1.7014132101        7.8831230434        6.5869792788
  H         3.4280911910        7.8633245107        6.5701717270
  H         1.6687042034        7.8617647117        9.0674600046
  H         3.5236651729        7.8679501610        9.0298028163
  H         2.5961320074        6.5075567849        8.2988108581
 Pb         5.2639278572        5.2816311232        5.7548828412
 Br         8.2132204088        5.3487480533        5.4348677828
 Br         5.3215756587        8.0351395026        5.4789786010
 Br         5.3977702144        5.3082603108        8.4054470232
  C         7.9290971589        7.5776692447        8.5127356701
  N         7.9571482915        8.1634128679        7.1172209791
  H         7.8323036615        9.1806951784        7.0609265508
  H         7.1420713043        7.7870229075        6.5596252243
  H         8.8562234569        7.9317275527        6.6115945978
  H         7.0216339062        7.9361651004        9.0558917492
  H         8.8772632670        7.8327152706        9.0443949301
  H         7.8412407236        6.5117134666        8.3307229243
      96
 i =       15, E =      -805.4372384070
 Pb        -0.3317549222       -0.2116671678       -0.0256639167
 Br         2.6504051729       -0.1932912774       -0.1610552129
 Br        -0.1912462732        2.5881773621       -0.0803228056
 Br        -0.2353627949       -0.2428494921        2.7386037525
  C         2.5607078904        2.4292218258        3.1978282502
  N         2.5740596009        2.9842094303        1.8017642933
  H         2.5743796483        4.0190930703        1.7375833586
  H         1.7310455033        2.6698100370        1.2821746353
  H         3.3967743083        2.6455285462        1.2694059375
  H         1.6680727090        2.7911189085        3.7107052473
  H         3.4474579738        2.8151460021        3.7092180627
  H         2.5763677184        1.3319327512        3.1390870151
 Pb         5.3102746412       -0.1808172919       -0.0531710498
 Br         8.0781950658       -0.1748232656       -0.0885649761
 Br         5.2767579159        2.6212876797       -0.0693420303
 Br         5.3343224805       -0.1842955767        2.7861406060
  C         7.8101824761        2.4303230738        3.2215741147
  N         7.8180326617        2.9618222651        1.8162742750
  H         7.7343936949        3.9947563012        1.7293598196
  H         7.0289708241        2.5661783648        1.2619352657
  H         8.6819458989        2.6989941514        1.3172222664
  H         6.9779147370        2.9211779724        3.7383634346
  H         8.7431708630        2.7121800978        3.7065965832
  H         7.6565480772        1.3394765297        3.1925662690
 Pb        -0.2934603914        5.3826727794        0.0303632646
 Br         2.5351311370        5.4519927112       -0.1933581301
 Br        -0.3070037744        8.1897317897       -0.0189788106
 Br        -0.2441296446        5.3601538629        2.7676443429
  C         2.5464807363        7.7612449391        3.1582240156
  N         2.5522856786        8.3495189079        1.7776451200
  H         2.5708476569        9.3858133447        1.7158854385
  H         1.7138321494        8.0316376990        1.2610368187
  H         3.3753160102        7.9964354281        1.2551320321
  H         1.6615139018        8.1028129317        3.6957672844
  H         3.4494894792        8.0807268119        3.6828658122
  H         2.5414507296        6.6738930283        3.0341602216
 Pb         5.3125775276        5.3843006320       -0.0580793650
 Br         8.0975504642        5.4502092979       -0.1092637709
 Br         5.2284535095        8.2118905963       -0.0367086376
 Br         5.2886371270        5.4026014807        2.7963083712
  C         7.8154126227        7.7553114922        3.1772718813
  N         7.8073173229        8.3295247013        1.7898242539
  H         7.7238168962        9.3629246157        1.7193453700
  H         7.0197708386        7.9283101950        1.2436734532
  H         8.6691785410        8.0528444190        1.2923185876
  H         6.9607380206        8.1748330128        3.7139656442
  H         8.7405888479        8.0292823805        3.6823455651
  H         7.7030007783        6.6672829706        3.0871253607
 Pb        -0.2472538182       -0.3258977576        5.5031795721
 Br         2.5729940896       -0.2287512086        5.3232309590
 Br        -0.2156908827        2.4847437453        5.5106318094
 Br        -0.2523260502       -0.2857031330        8.2843192637
  C         2.5592062234        2.3672290276        8.5122681684
  N         2.5505244185        2.9848110545        7.1471713417
  H         2.5628356750        4.0184668039        7.1060554287
  H         1.7073904825        2.6816890997        6.6242990979
  H         3.3753320742        2.6602437770        6.6056087557
  H         1.6722950501        2.6977624825        9.0527837773
  H         3.4516372478        2.7195347057        9.0350072174
  H         2.5735326772        1.2766904916        8.3760023133
 Pb         5.3360697892       -0.1941711572        5.5549403137
 Br         8.0703858531       -0.1785979519        5.4923293246
 Br         5.2498953293        2.6113273940        5.5230403819
 Br         5.2973579088       -0.2723603147        8.3619961768
  C         7.8076304551        2.3546514397        8.5229572933
  N         7.8514778564        2.9453788765        7.1469667898
  H         7.7333296241        3.9761608537        7.0906771270
  H         7.0722200661        2.5510111063        6.5775986717
  H         8.7290451346        2.7207423736        6.6555528271
  H         6.9559083435        2.8034883286        9.0470235228
  H         8.7264902803        2.6165855289        9.0445980314
  H         7.6737116008        1.2681875316        8.4162515583
 Pb        -0.2410075875        5.2640467172        5.5131937673
 Br         2.5647074508        5.3972768279        5.2290239750
 Br        -0.3419348779        8.1335142067        5.5791646004
 Br        -0.2823214249        5.3573756815        8.2767976442
  C         2.5420813684        7.6993059562        8.4762676447
  N         2.5325005416        8.3365736851        7.1178943355
  H         2.5445424030        9.3737294407        7.0697354443
  H         1.6948183963        8.0217760051        6.5981152496
  H         3.3537688470        8.0020046981        6.5794376131
  H         1.6629315182        8.0080205723        9.0388801438
  H         3.4474457114        8.0119151626        9.0009578980
  H         2.5542938094        6.6173137093        8.3001525481
 Pb         5.2738668545        5.3090941374        5.6074294998
 Br         8.0111014394        5.4488279947        5.4470862414
 Br         5.2292482806        8.1443865743        5.4821105037
 Br         5.2877075257        5.3956814410        8.3410005467
  C         7.8162350366        7.7061100723        8.4932480839
  N         7.8368451226        8.3270276379        7.1285711405
  H         7.7237283563        9.3583842124        7.0651215076
  H         7.0624753491        7.9172379213        6.5677284530
  H         8.7055988764        8.0797725142        6.6278908499
  H         6.9448992786        8.0873127899        9.0315944338
  H         8.7292410993        7.9733230507        9.0206029552
  H         7.7308025461        6.6235330940        8.3375041392
      96
 i =       16, E =      -805.3232248934
 Pb        -0.2152544155       -0.2905103752       -0.0693945860
 Br         2.4275621498       -0.1630936396       -0.1295581922
 Br        -0.1937719436        2.6402384202       -0.0614221039
 Br        -0.2553033487       -0.2405576119        2.7001245246
  C         2.5616120719        2.4766633596        3.1593623766
  N         2.5560010287        3.0077503814        1.7758508721
  H         2.5765555655        4.0485678433        1.7401582818
  H         1.7202411185        2.6874397881        1.2812247419
  H         3.3896471043        2.6710393336        1.2854875310
  H         1.6802438579        2.8229682055        3.6676821346
  H         3.4293760272        2.8398378091        3.6797801878
  H         2.5707692743        1.3713420825        3.1264737400
 Pb         5.4348540802       -0.2736318739        0.0192552561
 Br         8.0534479500       -0.1385252161       -0.0585587984
 Br         5.2670215496        2.6401376448       -0.0771742471
 Br         5.2896768261       -0.1801999672        2.7428625985
  C         7.7919221204        2.4775253831        3.1867932569
  N         7.8158062314        2.9873305047        1.7955051829
  H         7.7205098766        4.0246687146        1.7349237111
  H         7.0233642635        2.5862740076        1.2786129573
  H         8.6760235210        2.7166956278        1.3238290539
  H         6.9813451228        2.9520335146        3.7096949028
  H         8.7136180635        2.7419282426        3.6695400163
  H         7.6498750475        1.3804318480        3.1889124635
 Pb        -0.2769083076        5.4433051258       -0.0522139048
 Br         2.5485898843        5.5070233982       -0.1630539072
 Br        -0.3011133905        8.3041928966       -0.0129885359
 Br        -0.2603512375        5.3968336767        2.6814616669
  C         2.5381482308        7.8615196824        3.1117593787
  N         2.5383018897        8.4386515077        1.7479210090
  H         2.5682113055        9.4796308830        1.7238064983
  H         1.7020150885        8.1085502808        1.2627992757
  H         3.3675748954        8.0758972972        1.2635071536
  H         1.6731370277        8.1920624446        3.6554594744
  H         3.4235149523        8.1649812435        3.6442654571
  H         2.5308494010        6.7644132060        3.0285963302
 Pb         5.3622542679        5.4824492431       -0.0330784537
 Br         7.9759139223        5.4948865259       -0.0723054602
 Br         5.2258489091        8.3176399825       -0.0389979976
 Br         5.2513336560        5.4269008343        2.8147234460
  C         7.7956981650        7.8561105044        3.1362347428
  N         7.8011913560        8.4117064160        1.7629525090
  H         7.7084261330        9.4505736556        1.7262184712
  H         7.0074803697        8.0058008393        1.2557059078
  H         8.6615272608        8.1338960599        1.2919284473
  H         6.9671963361        8.2671462280        3.6879060491
  H         8.7100095140        8.1139379014        3.6369016017
  H         7.6983799475        6.7593881718        3.0868921727
 Pb        -0.2575523817       -0.2806703851        5.4542785492
 Br         2.4983812238       -0.2304769760        5.3379908183
 Br        -0.1924068759        2.5337429450        5.4912553909
 Br        -0.2378597300       -0.2720479729        8.2854543720
  C         2.5585181605        2.4027114633        8.4614069418
  N         2.5357691705        3.0114638080        7.1154991045
  H         2.5588507423        4.0519171558        7.0962523759
  H         1.7003286550        2.7086548634        6.6100436587
  H         3.3602872483        2.6865776165        6.6009368907
  H         1.6809298331        2.7207124375        8.9929289968
  H         3.4349490910        2.7424268461        8.9836738369
  H         2.5680925419        1.3054929237        8.3440624196
 Pb         5.2964478978       -0.2566699720        5.4668705858
 Br         8.1663594509       -0.1618192457        5.4846906003
 Br         5.2499755675        2.4899236514        5.5292053430
 Br         5.2536684657       -0.2490333159        8.2077815281
  C         7.7925078554        2.3865630840        8.4736471033
  N         7.8470581323        2.9698448751        7.1182367088
  H         7.7247776542        4.0054659638        7.0750220411
  H         7.0729571048        2.5729474015        6.5716162922
  H         8.7196974085        2.7470867888        6.6464034034
  H         6.9602690971        2.8304666495        8.9954896836
  H         8.7006815284        2.6318439113        8.9905373981
  H         7.6632776525        1.2943774760        8.3920173656
 Pb        -0.3386400819        5.3901449393        5.4000214975
 Br         2.4648099790        5.4465971551        5.2464338017
 Br        -0.3231344687        8.1189967574        5.5384515937
 Br        -0.2583311449        5.3855784261        8.3467024442
  C         2.5422276532        7.7885459242        8.4189699194
  N         2.5096100722        8.4196060574        7.0809967968
  H         2.5383129142        9.4625555750        7.0647366318
  H         1.6814951232        8.1003965961        6.5788346431
  H         3.3391528521        8.0873653392        6.5769625355
  H         1.6725225531        8.0833531754        8.9759365396
  H         3.4283099051        8.0865741402        8.9496794113
  H         2.5445797410        6.6986723128        8.2725284454
 Pb         5.3175487374        5.4888424049        5.3620690718
 Br         8.1301379610        5.4873092185        5.4499003342
 Br         5.2156981288        8.3140266533        5.4611014465
 Br         5.2402727856        5.4161366922        8.2792063328
  C         7.8026772202        7.7998214523        8.4367266943
  N         7.8233246033        8.4100628532        7.0912412142
  H         7.7142067902        9.4459668424        7.0638897840
  H         7.0497411605        8.0015766102        6.5575012947
  H         8.6989363916        8.1677060769        6.6219024926
  H         6.9526294208        8.1658531257        8.9849137731
  H         8.7026664917        8.0448653016        8.9678050264
  H         7.7254038165        6.7088008584        8.3190562683
      96
 i =       17, E =      -805.4308569562
 Pb        -0.2363381450       -0.2166415726       -0.0663876379
 Br         2.4961329836       -0.1761886500       -0.1389454253
 Br        -0.2167388431        2.5368327329       -0.0733923552
 Br        -0.2913697114       -0.2434844033        2.7240058379
  C         2.5912830320        2.4530708236        3.1848476087
  N         2.5801891952        2.9617632191        1.7755748525
  H         2.6069199360        3.9927996389        1.7427999658
  H         1.7211154697        2.6543812236        1.2762713056
  H         3.4411528576        2.6401454731        1.2843906685
  H         1.6851863063        2.7940815184        3.6951472639
  H         3.4811847113        2.8087992227        3.7111695315
  H         2.6005850984        1.3586532728        3.1494324375
 Pb         5.3586252684       -0.2250838706       -0.0341459656
 Br         8.2769695824       -0.1519552486       -0.0838114172
 Br         5.3411560180        2.5713874734       -0.1070348193
 Br         5.3543781227       -0.1833827875        2.7387874632
  C         7.8805645744        2.4574679223        3.2144477252
  N         7.9102403671        2.9377410209        1.7940731387
  H         7.8082024977        3.9650979161        1.7448545142
  H         7.0910355571        2.5513160354        1.2789973108
  H         8.8007858941        2.6836454944        1.3247705166
  H         7.0517580823        2.9267370491        3.7427318295
  H         8.8312213166        2.7090890505        3.6992920922
  H         7.7348385858        1.3717750562        3.2126754405
 Pb        -0.2239933799        5.4247925005       -0.0912484025
 Br         2.4824935426        5.4312863868       -0.1688770468
 Br        -0.3305225292        8.1559431121       -0.0271474323
 Br        -0.3004400067        5.3444969111        2.7132643446
  C         2.5644622532        7.7707425701        3.1406449105
  N         2.5601426761        8.3212239953        1.7498857848
  H         2.5992937249        9.3525847755        1.7269412473
  H         1.7027377313        8.0091855296        1.2548695066
  H         3.4148980823        7.9795684782        1.2600165395
  H         1.6718201173        8.0922800146        3.6837934704
  H         3.4788039043        8.0615210412        3.6732309087
  H         2.5560011851        6.6841063552        3.0453057246
 Pb         5.3076654581        5.4368237265       -0.0129181329
 Br         8.2358088728        5.4164834071       -0.0891133018
 Br         5.2921946434        8.1980110304       -0.0690322353
 Br         5.3129120488        5.3605191031        2.6403397398
  C         7.8824337159        7.7674344549        3.1650570156
  N         7.8958119047        8.2922309724        1.7616859491
  H         7.7941237482        9.3200224138        1.7347328117
  H         7.0749931051        7.9042795089        1.2550399196
  H         8.7840402902        8.0352329840        1.2868563985
  H         7.0335896678        8.1713745135        3.7215894774
  H         8.8310640143        8.0103398590        3.6627084582
  H         7.7856106405        6.6814701053        3.1048446338
 Pb        -0.2017728502       -0.3135504150        5.5453720530
 Br         2.5563274861       -0.2427115012        5.3771116795
 Br        -0.2165242479        2.4991688755        5.5024946617
 Br        -0.2623497310       -0.2700347228        8.2935423982
  C         2.5873799419        2.3782857200        8.5221915297
  N         2.5599055350        2.9653176315        7.1519970313
  H         2.5877564986        3.9957171188        7.1413986588
  H         1.6992158765        2.6777853871        6.6440027431
  H         3.4113542445        2.6551455750        6.6372290130
  H         1.6854691729        2.6844133699        9.0622872520
  H         3.4866077207        2.7078429427        9.0534635453
  H         2.5977806474        1.2917762266        8.3980105070
 Pb         5.3684469417       -0.2973332881        5.4845305664
 Br         8.1899543249       -0.1713729291        5.5185658162
 Br         5.3095469783        2.5104200324        5.5402829320
 Br         5.3200061273       -0.2506669116        8.3645443242
  C         7.8814254213        2.3637000431        8.5363539461
  N         7.9454083556        2.9197011717        7.1537058500
  H         7.8113168411        3.9457100503        7.1236152374
  H         7.1461169328        2.5403114156        6.6061127742
  H         8.8496230203        2.7157050010        6.6843968379
  H         7.0299601211        2.7987154834        9.0663163687
  H         8.8172232792        2.5914440619        9.0605314529
  H         7.7467551222        1.2821428437        8.4495506666
 Pb        -0.2391798583        5.2794967098        5.5482426182
 Br         2.4883737312        5.3736977508        5.2833205556
 Br        -0.3475879173        8.1049819584        5.5482772805
 Br        -0.2825040710        5.3233662067        8.2933939257
  C         2.5691418563        7.6970123575        8.4814502094
  N         2.5325971983        8.3009007852        7.1173283519
  H         2.5636366102        9.3341679257        7.1093577776
  H         1.6782102239        8.0026718087        6.6111298982
  H         3.3895214809        7.9874388888        6.6111999466
  H         1.6731734504        7.9771370049        9.0449655379
  H         3.4826598951        7.9789149663        9.0177500909
  H         2.5710051868        6.6173944858        8.3226375748
 Pb         5.3792908649        5.4549613640        5.5398562166
 Br         8.1457842852        5.4141098071        5.4797311842
 Br         5.2789741976        8.1596681752        5.4673717244
 Br         5.3021554705        5.3549124347        8.3482377374
  C         7.8930026131        7.7094058793        8.5004218699
  N         7.9190981077        8.2912129098        7.1275585875
  H         7.7974841014        9.3179217577        7.1104444932
  H         7.1190713185        7.9052461063        6.5919421978
  H         8.8251414528        8.0721622497        6.6575339613
  H         7.0199395911        8.0622591946        9.0559688946
  H         8.8221024098        7.9374358939        9.0358502650
  H         7.8119799655        6.6283873028        8.3723357732
      96
 i =       18, E =      -805.3779703565
 Pb        -0.2195880714       -0.1716586800       -0.0263598996
 Br         2.6631854965       -0.2049740318       -0.1677362495
 Br        -0.2254791598        2.5204120648       -0.1037439231
 Br        -0.2873306952       -0.2462651251        2.7380747229
  C         2.5863755593        2.4071633742        3.2111735184
  N         2.5990780220        2.9257774131        1.7918652553
  H         2.6009680397        3.9474696807        1.7180017340
  H         1.7324955265        2.6267249548        1.2702532975
  H         3.4443293685        2.6007452464        1.2574510474
  H         1.6666894741        2.7717570061        3.7116688539
  H         3.4960312692        2.7910523379        3.7170768381
  H         2.6014891295        1.3235695299        3.1588457069
 Pb         5.3321073266       -0.1191420851       -0.0280397688
 Br         8.1046703457       -0.1864790567       -0.1253495782
 Br         5.3431341827        2.5577551924       -0.1232597775
 Br         5.3805570648       -0.1936352102        2.7020809934
  C         7.8924134949        2.4144503160        3.2438878574
  N         7.9118706697        2.8951157619        1.8095695543
  H         7.8144947733        3.9140308242        1.7175131208
  H         7.1008734134        2.5111209871        1.2570183667
  H         8.8085447440        2.6553943541        1.3175936672
  H         7.0463429309        2.9167985259        3.7515946677
  H         8.8597320635        2.6830567529        3.7172088588
  H         7.7255555963        1.3395616811        3.2250950464
 Pb        -0.2532437766        5.2747375752       -0.0587110595
 Br         2.5296705905        5.3658412214       -0.2026379581
 Br        -0.3514649468        8.0872825410       -0.0557003535
 Br        -0.2978256856        5.2909217493        2.7731413419
  C         2.5625890707        7.6525267972        3.1734895989
  N         2.5678580974        8.2010135332        1.7695191716
  H         2.5947766108        9.2248574146        1.6990734844
  H         1.7078565430        7.9132715299        1.2412487591
  H         3.4126071898        7.8740850687        1.2374234103
  H         1.6489587985        7.9946114279        3.6972945312
  H         3.4989009201        7.9632292775        3.6824519097
  H         2.5525746108        6.5774761029        3.0432899164
 Pb         5.3221388923        5.2820952082       -0.1296747144
 Br         8.1888475588        5.3456767874       -0.1307280775
 Br         5.2836927272        8.0645816287       -0.0947601547
 Br         5.3445044644        5.3220596213        2.7969020465
  C         7.8978614736        7.6503487370        3.1958995519
  N         7.8970115264        8.1779548460        1.7811705303
  H         7.7956726667        9.1980346176        1.7082234147
  H         7.0879958792        7.7952153875        1.2324135717
  H         8.7869554211        7.9337784738        1.2786613817
  H         7.0263258190        8.0807426375        3.7263534303
  H         8.8623765835        7.9094244219        3.6810357146
  H         7.7770004979        6.5758078364        3.1072684013
 Pb        -0.2510326347       -0.2863859938        5.5284318590
 Br         2.5851572149       -0.2634975243        5.3520138480
 Br        -0.2303720552        2.4068955863        5.4841492652
 Br        -0.2765369849       -0.2762958145        8.3127859488
  C         2.5829250903        2.3366463227        8.5497410842
  N         2.5695888364        2.9269778076        7.1662369901
  H         2.5851582824        3.9480198180        7.1340195874
  H         1.6982412515        2.6439904015        6.6460511401
  H         3.4202273859        2.6208437845        6.6238446170
  H         1.6697426953        2.6532921871        9.0927820760
  H         3.4979178807        2.6787602045        9.0765987022
  H         2.5989944902        1.2596747419        8.4105413657
 Pb         5.3967267254       -0.1910435247        5.6382131845
 Br         8.1743308802       -0.1992015625        5.5071668702
 Br         5.3150892384        2.6225294060        5.5029080415
 Br         5.3446642155       -0.2788843481        8.3141593925
  C         7.8932461709        2.3226567721        8.5669290635
  N         7.9547791362        2.8754157216        7.1681630294
  H         7.8159527149        3.8921626448        7.1238469039
  H         7.1557430733        2.4995471439        6.5935195722
  H         8.8695985729        2.6823612964        6.6869995644
  H         7.0265985066        2.7769611681        9.0885670467
  H         8.8429865187        2.5548984303        9.0915537010
  H         7.7400393432        1.2510132577        8.4638062973
 Pb        -0.2535016379        5.2240188802        5.5596239871
 Br         2.5818457859        5.3161261825        5.2670613977
 Br        -0.3729466781        8.0086390066        5.5388530758
 Br        -0.2976730159        5.2727967970        8.2310456562
  C         2.5595038970        7.5797142844        8.5142965974
  N         2.5477403838        8.1856216677        7.1375535335
  H         2.5561617971        9.2103006585        7.0978897395
  H         1.6811613858        7.9001568775        6.6155509684
  H         3.3923963225        7.8754441536        6.5928604823
  H         1.6517450146        7.8716283063        9.0763181037
  H         3.4952739245        7.8741325503        9.0349507830
  H         2.5703966300        6.5105965046        8.3269847179
 Pb         5.2476751984        5.1641165960        5.6424498339
 Br         8.1711160947        5.3518595208        5.4685456329
 Br         5.2855790300        8.0001839113        5.4274060067
 Br         5.3318048051        5.3272648999        8.2491989021
  C         7.9027118825        7.5899161061        8.5369692492
  N         7.9329496422        8.1798423912        7.1534280691
  H         7.7969116805        9.1981962400        7.0981799746
  H         7.1383634043        7.7957073461        6.5860183026
  H         8.8347993462        7.9705343928        6.6520080896
  H         7.0110508806        7.9649951218        9.0764058079
  H         8.8502379276        7.8331535068        9.0579056311
  H         7.8078431357        6.5200576398        8.3754324966
      96
 i =       19, E =      -805.4333192327
 Pb        -0.2893462232       -0.2329955323       -0.0317508243
 Br         2.5890883548       -0.1960438338       -0.1631292869
 Br        -0.2040586448        2.6453791012       -0.1018575249
 Br        -0.2656494357       -0.2415038883        2.7348679258
  C         2.5609365921        2.4290400518        3.2040676819
  N         2.5799821837        2.9582770045        1.7939406088
  H         2.5764736737        3.9887137038        1.7071276378
  H         1.7307000086        2.6456913449        1.2743176689
  H         3.4032117806        2.6166576774        1.2565091846
  H         1.6594403480        2.8078257113        3.7011093230
  H         3.4537787523        2.8287888872        3.7038094148
  H         2.5758925261        1.3352100067        3.1646293247
 Pb         5.3105583337       -0.1972776089       -0.0563913558
 Br         8.0803488942       -0.1812126186       -0.1237533411
 Br         5.2941031721        2.6348786117       -0.1258270893
 Br         5.3360747686       -0.1889827288        2.7538326416
  C         7.8286451034        2.4349861471        3.2411074399
  N         7.8438117560        2.9254189328        1.8168911567
  H         7.7454251035        3.9524941569        1.7045847258
  H         7.0567858511        2.5207280783        1.2584620950
  H         8.7203841686        2.6744785611        1.3236268272
  H         6.9995072140        2.9621814513        3.7384320294
  H         8.7757953996        2.7172504620        3.7116261627
  H         7.6491775808        1.3512713878        3.2392704626
 Pb        -0.3206633028        5.3150352212       -0.0152784961
 Br         2.5932096333        5.4153777311       -0.2141329365
 Br        -0.3406410291        8.1306680083       -0.0583008086
 Br        -0.2858330489        5.3372928352        2.6997025825
  C         2.5352786416        7.7210590575        3.1609228853
  N         2.5433630848        8.2870967649        1.7689223814
  H         2.5659667684        9.3194111445        1.6908091466
  H         1.7003618728        7.9844026922        1.2429977374
  H         3.3684590751        7.9401411556        1.2367355752
  H         1.6428831865        8.0785444057        3.6857822241
  H         3.4522165862        8.0448764109        3.6686787857
  H         2.5227180957        6.6355604581        3.0484231470
 Pb         5.2918949633        5.3380533921       -0.0829290103
 Br         8.0442103012        5.3899136736       -0.1448529732
 Br         5.2330018882        8.1533981153       -0.0957199658
 Br         5.2958152028        5.3630243993        2.7061558137
  C         7.8346763744        7.7196598222        3.1867720793
  N         7.8246741866        8.2652355810        1.7843435654
  H         7.7250872576        9.2926266091        1.6963092183
  H         7.0395345425        7.8572307361        1.2305112536
  H         8.6964364611        8.0050813824        1.2832174645
  H         6.9827656284        8.1714591156        3.7125979973
  H         8.7781556548        7.9895451851        3.6728489266
  H         7.7027688400        6.6349372202        3.1187619540
 Pb        -0.2531278479       -0.3105618836        5.4874438906
 Br         2.5752199451       -0.2579375163        5.3538962300
 Br        -0.2134230563        2.5431065063        5.4864753652
 Br        -0.2555021383       -0.2732033173        8.3071474460
  C         2.5571450389        2.3524978076        8.5467012021
  N         2.5466664897        2.9594330523        7.1738265271
  H         2.5588437563        3.9893634963        7.1328963299
  H         1.6923884133        2.6658370628        6.6532009018
  H         3.3754832673        2.6383300117        6.6272331422
  H         1.6620960681        2.6812486500        9.0868629395
  H         3.4549937980        2.7085583520        9.0684721660
  H         2.5744188944        1.2657296034        8.4155930894
 Pb         5.3297609170       -0.1557220203        5.5312099423
 Br         8.0771286623       -0.1948950701        5.5022637969
 Br         5.2756559274        2.4282524624        5.4987237669
 Br         5.2957692394       -0.2841276879        8.3156683185
  C         7.8286359898        2.3344172222        8.5660964825
  N         7.8891220551        2.9035034335        7.1788831613
  H         7.7511948253        3.9284964956        7.1211588374
  H         7.1148972878        2.5076995301        6.5959876839
  H         8.7854862523        2.7039464692        6.6980008083
  H         6.9801982828        2.8140260633        9.0789552754
  H         8.7590975810        2.5766910129        9.0883368008
  H         7.6646287169        1.2542884847        8.4735138986
 Pb        -0.2353418914        5.2460892494        5.4286466411
 Br         2.5187067656        5.3779945653        5.2630254760
 Br        -0.3719383608        8.0193176743        5.5351982995
 Br        -0.2868928123        5.3188398751        8.3250687810
  C         2.5316197209        7.6399780798        8.5080872332
  N         2.5237104181        8.2691508186        7.1452840900
  H         2.5287731223        9.3025207896        7.0980608314
  H         1.6751292144        7.9688106491        6.6232174961
  H         3.3469744806        7.9441274947        6.5954702861
  H         1.6438632673        7.9450079750        9.0695769838
  H         3.4493481727        7.9466040281        9.0253884335
  H         2.5433502345        6.5613292010        8.3313126854
 Pb         5.2619177039        5.3429411220        5.5310696458
 Br         8.0236574377        5.3999648620        5.4727653866
 Br         5.2355867056        8.1085399615        5.4294976811
 Br         5.2773526798        5.3843346334        8.3266694460
  C         7.8378777747        7.6524295785        8.5324915843
  N         7.8649513701        8.2667794481        7.1631388021
  H         7.7290987714        9.2924187182        7.1015561257
  H         7.0940577009        7.8597453991        6.5888134841
  H         8.7474321580        8.0458476587        6.6614497219
  H         6.9648089262        8.0444602605        9.0694640204
  H         8.7663143450        7.9032546564        9.0526990084
  H         7.7378277960        6.5730873616        8.3838098665
      96
 i =       20, E =      -805.4513586635
 Pb        -0.2660958870       -0.2360003624       -0.0926432685
 Br         2.4715498145       -0.1783888296       -0.1375071556
 Br        -0.1928791700        2.6051309832       -0.0829419243
 Br        -0.2706513157       -0.2409390261        2.7329186582
  C         2.5545101885        2.4726141588        3.1776626992
  N         2.5595918508        2.9914262125        1.7753524651
  H         2.5721173990        4.0318124283        1.7073028993
  H         1.7191501859        2.6665535121        1.2734251636
  H         3.3878479084        2.6451219279        1.2678884861
  H         1.6668865727        2.8447889088        3.6768760909
  H         3.4296665208        2.8627887961        3.6879094605
  H         2.5659261609        1.3667653597        3.1620136692
 Pb         5.3086603364       -0.2497269806       -0.0761352820
 Br         8.1194208309       -0.1650936130       -0.1038884157
 Br         5.2775458424        2.6065080278       -0.1241872415
 Br         5.3046171912       -0.1805578898        2.7660315337
  C         7.8001077911        2.4777588176        3.2171981862
  N         7.8229713747        2.9588259255        1.8022177804
  H         7.7185194140        3.9945444235        1.7082222192
  H         7.0377431349        2.5414220440        1.2688208740
  H         8.6933125736        2.6960384391        1.3287553477
  H         6.9893008905        3.0002363959        3.7211972250
  H         8.7322721132        2.7515570672        3.6925687553
  H         7.6239420243        1.3838414659        3.2424720819
 Pb        -0.2901908555        5.4734894426       -0.0791128236
 Br         2.5265482640        5.4747409735       -0.1951034858
 Br        -0.3386224514        8.2098380255       -0.0453718965
 Br        -0.2950708074        5.3907881150        2.6718830566
  C         2.5221897046        7.8266896761        3.1271567632
  N         2.5239655278        8.3945567806        1.7469834956
  H         2.5573421527        9.4356298792        1.6967262355
  H         1.6870413935        8.0717313726        1.2439817029
  H         3.3517305106        8.0318107270        1.2444050497
  H         1.6505682411        8.1801080737        3.6642100538
  H         3.4211469543        8.1409445968        3.6478983118
  H         2.5093012027        6.7282036702        3.0495804218
 Pb         5.2739933799        5.4746527204       -0.0453406243
 Br         8.0311133823        5.4476688256       -0.1299071145
 Br         5.2191670241        8.2698113703       -0.0879661655
 Br         5.2617114644        5.4073212441        2.6858600496
  C         7.8053530461        7.8267539868        3.1573258927
  N         7.7999371510        8.3674686229        1.7643648235
  H         7.6968835589        9.4039784278        1.7007117982
  H         7.0146585690        7.9446478370        1.2387693907
  H         8.6687137318        8.0975710426        1.2851909351
  H         6.9757565293        8.2753442792        3.6976338927
  H         8.7338543714        8.0875502887        3.6491128476
  H         7.6778025744        6.7299370377        3.1233031878
 Pb        -0.2222470245       -0.3039224619        5.5033142489
 Br         2.5336268984       -0.2455155680        5.3626570155
 Br        -0.1972749484        2.5320245184        5.4753061647
 Br        -0.2445301985       -0.2706975756        8.2624580762
  C         2.5496088243        2.3866835017        8.5174016464
  N         2.5286914916        2.9937080187        7.1559683758
  H         2.5498721866        4.0338120029        7.1282420324
  H         1.6844360468        2.6942102614        6.6457008149
  H         3.3542422277        2.6684968816        6.6279750970
  H         1.6661723914        2.7121635546        9.0547667066
  H         3.4323550593        2.7404370418        9.0407062962
  H         2.5654018253        1.2890723728        8.4021225679
 Pb         5.2657700155       -0.3792839532        5.4367657080
 Br         8.0929709583       -0.1789461888        5.4928219820
 Br         5.2568875538        2.5697146535        5.4997592736
 Br         5.2620637148       -0.2681448874        8.2873411175
  C         7.8012642837        2.3655850953        8.5377218087
  N         7.8655831776        2.9348403791        7.1630371849
  H         7.7269532687        3.9692234724        7.1127717854
  H         7.0994839380        2.5320604330        6.5943957714
  H         8.7550516924        2.7308954036        6.6964566431
  H         6.9698548079        2.8478856369        9.0506677253
  H         8.7186369898        2.6030495879        9.0594473597
  H         7.6366878793        1.2757279544        8.4650429154
 Pb        -0.2970397560        5.3534645026        5.4269391096
 Br         2.5083287895        5.4376335953        5.2677183067
 Br        -0.3649035304        8.1267581561        5.5148281022
 Br        -0.2736715770        5.3648853002        8.3052493481
  C         2.5248425629        7.7365789708        8.4737681415
  N         2.4995239589        8.3705475332        7.1242576910
  H         2.5194181866        9.4135565171        7.0968898276
  H         1.6620804786        8.0596796756        6.6138766010
  H         3.3263955933        8.0407016206        6.5994354354
  H         1.6500641625        8.0378730572        9.0359097160
  H         3.4237942212        8.0385714071        8.9999596159
  H         2.5300592600        6.6466537045        8.3209244089
 Pb         5.2798166156        5.4551677975        5.4063414439
 Br         8.0151406509        5.4534626652        5.4697317728
 Br         5.2169705268        8.2575301369        5.4253091121
 Br         5.2399965255        5.4315646021        8.2912727404
  C         7.8125614888        7.7534064269        8.4979206855
  N         7.8368176338        8.3680944703        7.1398283610
  H         7.7042166049        9.4020872594        7.1049681024
  H         7.0692653477        7.9527801126        6.5850524041
  H         8.7207879120        8.1437062287        6.6620367953
  H         6.9576947833        8.1397169175        9.0444366751
  H         8.7253537204        7.9925743630        9.0268430421
  H         7.7141764393        6.6623944375        8.3774149275
      96
 i =       21, E =      -805.4065552083
 Pb        -0.2250178991       -0.2647511123       -0.0857753976
 Br         2.5220529730       -0.1825019579       -0.1328385958
 Br        -0.2052557841        2.5778028498       -0.0867828476
 Br        -0.2987307965       -0.2439358036        2.6921921885
  C         2.5703452872        2.4903656240        3.1875614733
  N         2.5610087444        2.9777125461        1.7656674280
  H         2.5889393214        4.0167630163        1.7207470914
  H         1.7075635632        2.6566775417        1.2745914480
  H         3.4139119043        2.6408753379        1.2809362761
  H         1.6730498124        2.8465868318        3.6906334507
  H         3.4464294800        2.8616299050        3.7129642510
  H         2.5761343270        1.3847635819        3.1856964135
 Pb         5.3346679872       -0.2235267953       -0.0417312115
 Br         8.0961905105       -0.1639591081       -0.1035221990
 Br         5.2987357804        2.5917288751       -0.1389454112
 Br         5.3123379638       -0.1910346320        2.6580084694
  C         7.8265047574        2.4984654806        3.2295736577
  N         7.8636710206        2.9433899001        1.7932036649
  H         7.7504448413        3.9767661506        1.7268974631
  H         7.0579340191        2.5301736665        1.2828316526
  H         8.7525728864        2.6833168405        1.3368927808
  H         7.0181881892        3.0016115071        3.7463557480
  H         8.7707292396        2.7490135975        3.7122052302
  H         7.6583763073        1.4065026875        3.2721664275
 Pb        -0.2193606129        5.4028869828       -0.1647536302
 Br         2.4151179624        5.4751904481       -0.1763055778
 Br        -0.3509549322        8.3027260814       -0.0495821570
 Br        -0.3300091542        5.3939705876        2.7230535771
  C         2.5276819435        7.8320614305        3.1350752742
  N         2.5226471048        8.3764496926        1.7389892197
  H         2.5686790138        9.4158282683        1.7145844431
  H         1.6729766733        8.0545272455        1.2468162666
  H         3.3703062848        8.0208778607        1.2537552018
  H         1.6515863903        8.1733906283        3.6823773065
  H         3.4334898303        8.1301039715        3.6650105989
  H         2.5134999544        6.7333287178        3.0710905816
 Pb         5.3003285718        5.4466022228       -0.1073541467
 Br         8.1235921736        5.4433656568       -0.1161347613
 Br         5.2429812620        8.2663677903       -0.0987153931
 Br         5.2669178369        5.3959358707        2.7101142373
  C         7.8300690211        7.8350744832        3.1685307302
  N         7.8381093338        8.3434716064        1.7551942253
  H         7.7243137939        9.3781931859        1.7183505993
  H         7.0315012554        7.9292148961        1.2522585341
  H         8.7240769702        8.0843596318        1.2875132289
  H         7.0042168569        8.2742435760        3.7257298579
  H         8.7736201763        8.0750258101        3.6608930640
  H         7.7113731452        6.7394090225        3.1481612926
 Pb        -0.2316126009       -0.3242302976        5.5758451234
 Br         2.5178916992       -0.2566890288        5.4040462094
 Br        -0.2003839225        2.4786815855        5.4935327740
 Br        -0.2458733273       -0.2632845527        8.3359427159
  C         2.5616790370        2.3952460765        8.5682392005
  N         2.5313412830        2.9820176748        7.1918732874
  H         2.5618383159        4.0213607761        7.1835084174
  H         1.6752597770        2.6896519282        6.6878899600
  H         3.3754723055        2.6672004977        6.6765415819
  H         1.6676156493        2.7047575894        9.1099641333
  H         3.4501581512        2.7357314464        9.1003206040
  H         2.5757805519        1.2983497412        8.4612361141
 Pb         5.3428239619       -0.2406898639        5.5618515085
 Br         8.1316357910       -0.1929544151        5.5159631688
 Br         5.2682374154        2.5440928911        5.5245552341
 Br         5.2599316659       -0.2768368527        8.3017905647
  C         7.8301351424        2.3746551600        8.5889331668
  N         7.9013696007        2.9194294107        7.1978496142
  H         7.7603800362        3.9522552986        7.1673087349
  H         7.1217786414        2.5249855416        6.6395820914
  H         8.8108255618        2.7243829098        6.7461396727
  H         6.9981217494        2.8433817005        9.1119232683
  H         8.7604599656        2.5877871284        9.1174155116
  H         7.6669448732        1.2863325579        8.5315820127
 Pb        -0.3201397403        5.3280498325        5.5792904807
 Br         2.4248471307        5.4163164902        5.3087907760
 Br        -0.3664973238        8.2255080928        5.5210483310
 Br        -0.2751268255        5.3556173468        8.2427541310
  C         2.5365857150        7.7353291396        8.5234398099
  N         2.4966083584        8.3485746684        7.1593225195
  H         2.5280308627        9.3902573094        7.1569013770
  H         1.6479888851        8.0466966066        6.6539701209
  H         3.3445178837        8.0288987416        6.6508461560
  H         1.6508179336        8.0204218805        9.0896377068
  H         3.4405458894        8.0213754815        9.0617572742
  H         2.5344541698        6.6458546434        8.3781752654
 Pb         5.3090280479        5.4979248498        5.4792003922
 Br         8.1665564628        5.4271396692        5.4974082111
 Br         5.2372655920        8.0827023183        5.4420866494
 Br         5.2423392049        5.4144238195        8.2792530142
  C         7.8446196318        7.7559113826        8.5479036175
  N         7.8687599985        8.3451014399        7.1723237137
  H         7.7342196949        9.3778624093        7.1650801080
  H         7.0854219960        7.9420030111        6.6306203880
  H         8.7769373800        8.1382176506        6.7106454273
  H         6.9873809407        8.1262602190        9.1085510855
  H         8.7685592194        7.9716886746        9.0852223343
  H         7.7482090397        6.6652725582        8.4386177699
      96
 i =       22, E =      -805.4732138158
 Pb        -0.2105795210       -0.1552773426       -0.0325945143
 Br         2.5417051084       -0.2033723039       -0.1504130389
 Br        -0.2162212504        2.5313664747       -0.1112949381
 Br        -0.3064049351       -0.2514896589        2.7184658312
  C         2.5757709458        2.4640431087        3.2119757221
  N         2.5769790008        2.9432672665        1.7769159618
  H         2.5950858604        3.9722002635        1.7153323811
  H         1.7122494032        2.6321674841        1.2754859115
  H         3.4303848001        2.6106230363        1.2727917609
  H         1.6629704445        2.8265489372        3.7075085840
  H         3.4684255944        2.8439974089        3.7271958913
  H         2.5838260371        1.3699278525        3.1995106810
 Pb         5.3545992991       -0.1565873112       -0.0697786572
 Br         8.0939657423       -0.1841086166       -0.1269567908
 Br         5.3115782662        2.5810811295       -0.1549880999
 Br         5.3320407934       -0.1968777067        2.6933292092
  C         7.8501899818        2.4740151242        3.2557405742
  N         7.8873006199        2.9046484331        1.8032448224
  H         7.7735388103        3.9283691116        1.7197273761
  H         7.0773938723        2.4996728049        1.2781625197
  H         8.7877032407        2.6564728614        1.3374827798
  H         7.0286865540        2.9874302876        3.7625337094
  H         8.8125291656        2.7264153326        3.7306338649
  H         7.6750524721        1.3939905173        3.2890199172
 Pb        -0.2893842331        5.3429833329       -0.1126929900
 Br         2.5066757618        5.4229098879       -0.1966972495
 Br        -0.3657556126        8.1477656975       -0.0715204904
 Br        -0.3390718874        5.3430571215        2.7112729313
  C         2.5315734669        7.7453000078        3.1635128008
  N         2.5317472964        8.2760052596        1.7526147150
  H         2.5706133079        9.3064158153        1.7071052666
  H         1.6722702549        7.9743007609        1.2446879802
  H         3.3814489502        7.9366612827        1.2459730143
  H         1.6373436674        8.0932009918        3.6993041778
  H         3.4568166932        8.0498293452        3.6781999565
  H         2.5166908058        6.6581697501        3.0783383501
 Pb         5.3252373669        5.3539584727       -0.1263408639
 Br         8.1144475898        5.3828370363       -0.1419412216
 Br         5.2543188667        8.1416579173       -0.1164216655
 Br         5.2895491702        5.3519004610        2.6907771590
  C         7.8531410566        7.7495616152        3.1968959251
  N         7.8603472772        8.2455209084        1.7689473081
  H         7.7441046884        9.2708454854        1.7109811693
  H         7.0511918039        7.8434379186        1.2477245703
  H         8.7545452735        8.0019027731        1.2854510248
  H         7.0134254734        8.1999704753        3.7411754222
  H         8.8179886878        7.9907379436        3.6771663738
  H         7.7266101823        6.6660646011        3.1587809586
 Pb        -0.2682916886       -0.2732179158        5.5419931666
 Br         2.5533030687       -0.2672187026        5.4197069364
 Br        -0.2130011628        2.4703571337        5.5031313350
 Br        -0.2550058957       -0.2681783202        8.3695949534
  C         2.5665520953        2.3693895844        8.6103381584
  N         2.5423615341        2.9472891222        7.2201814909
  H         2.5674899658        3.9765063204        7.2040986095
  H         1.6733176790        2.6638036896        6.7105372288
  H         3.3932065970        2.6402052583        6.6917537556
  H         1.6588137687        2.6779321137        9.1525387011
  H         3.4693528775        2.7110257383        9.1404839015
  H         2.5830359537        1.2825519025        8.4955827990
 Pb         5.3838082866       -0.1666956282        5.5800926251
 Br         8.1486990863       -0.2085644233        5.5316230518
 Br         5.2774499968        2.5092185788        5.5246545941
 Br         5.2733269510       -0.2880140452        8.3495570905
  C         7.8531911134        2.3494246391        8.6320424488
  N         7.9258244648        2.8816847639        7.2250211043
  H         7.7831862160        3.9046062975        7.1911352379
  H         7.1396214784        2.4930820048        6.6557362808
  H         8.8501882582        2.6957907153        6.7709528498
  H         7.0103972566        2.8216903491        9.1535038007
  H         8.8005723672        2.5561379434        9.1597573811
  H         7.6835091602        1.2717056647        8.5683592399
 Pb        -0.2495005004        5.2708931585        5.5582767671
 Br         2.4763751697        5.3642781833        5.3227677508
 Br        -0.3827022718        8.0684757805        5.5297193048
 Br        -0.2825604376        5.3065601216        8.2958598991
  C         2.5374975181        7.6484091544        8.5692434935
  N         2.5098869174        8.2518062974        7.1916867092
  H         2.5295466386        9.2837286243        7.1787346489
  H         1.6479566763        7.9634588496        6.6781913319
  H         3.3583975933        7.9417469496        6.6636987789
  H         1.6374607866        7.9333610936        9.1333498342
  H         3.4602860853        7.9337239183        9.0998454515
  H         2.5391317215        6.5694495520        8.4068188007
 Pb         5.2950896940        5.2192896138        5.5633689243
 Br         8.1022183805        5.3725735646        5.5057545604
 Br         5.2475248310        8.1311027411        5.4363774339
 Br         5.2611499457        5.3698855083        8.2957061264
  C         7.8684561414        7.6680867611        8.5960308145
  N         7.8958041421        8.2492590153        7.2070229773
  H         7.7540532719        9.2728091501        7.1848477278
  H         7.1081941126        7.8563666079        6.6506128107
  H         8.8110387421        8.0561369724        6.7303419574
  H         6.9966373752        8.0437823081        9.1504072914
  H         8.8116086036        7.8847433620        9.1234352022
  H         7.7669558943        6.5887032367        8.4672030470
      96
 i =       23, E =      -805.3919350727
 Pb        -0.3026032109       -0.2532832360       -0.0461490366
 Br         2.5859162739       -0.1971117283       -0.1531834562
 Br        -0.2090570030        2.6478648053       -0.1273787785
 Br        -0.2810882485       -0.2319968283        2.7896505201
  C         2.5524896138        2.4339345769        3.1992337487
  N         2.5796019628        2.9338659986        1.7862794632
  H         2.5737295988        3.9558391888        1.6725603921
  H         1.7289053515        2.6164119518        1.2712019217
  H         3.3980944666        2.5870363538        1.2467549604
  H         1.6453510763        2.8308680728        3.6738469798
  H         3.4488425622        2.8536476185        3.6790613754
  H         2.5674969312        1.3486792046        3.1786018829
 Pb         5.2282771504       -0.2180642263       -0.0820749935
 Br         8.1203380446       -0.1839039696       -0.1478239150
 Br         5.2932187862        2.5854815013       -0.1677157699
 Br         5.3304945632       -0.1776772524        2.7785423801
  C         7.8181267275        2.4425095863        3.2458209815
  N         7.8422440507        2.8870968993        1.8128187274
  H         7.7335808784        3.9042356796        1.6736221364
  H         7.0602670296        2.4730618636        1.2569136833
  H         8.7254126750        2.6427476124        1.3283132049
  H         6.9934790083        3.0051522393        3.7148463992
  H         8.7742480643        2.7256034217        3.7001327903
  H         7.6184653995        1.3722858462        3.2724052784
 Pb        -0.2707868987        5.3346205537       -0.0094300967
 Br         2.5199935575        5.3857092986       -0.2258683630
 Br        -0.3682112500        8.0595396209       -0.0904355845
 Br        -0.3153063869        5.3044897324        2.7000884842
  C         2.5122595955        7.6844202741        3.1520525897
  N         2.5220349170        8.2259424293        1.7581349116
  H         2.5464117198        9.2506867341        1.6652902361
  H         1.6753702953        7.9330142342        1.2311024670
  H         3.3471928042        7.8859906625        1.2228728192
  H         1.6182608718        8.0591259428        3.6639608935
  H         3.4394710261        8.0138639215        3.6394485862
  H         2.4945202746        6.6055877556        3.0532646567
 Pb         5.2640947377        5.3535523005       -0.0801341698
 Br         8.0007488860        5.3334102656       -0.1918263268
 Br         5.2248360559        8.1014748781       -0.1274695967
 Br         5.2888573961        5.3039124767        2.6939522240
  C         7.8235668892        7.6895834723        3.1842439162
  N         7.8119261066        8.2037805781        1.7776846456
  H         7.6991151356        9.2221474162        1.6686099704
  H         7.0324356635        7.7889938770        1.2247548050
  H         8.6885674426        7.9570084893        1.2758624347
  H         6.9801057996        8.1740027456        3.6943349050
  H         8.7809550114        7.9536735838        3.6488389719
  H         7.6670509332        6.6143691071        3.1394260398
 Pb        -0.1929908701       -0.3105473619        5.4421931881
 Br         2.5181774235       -0.2522882662        5.3679075854
 Br        -0.2116234504        2.5419678237        5.4564436263
 Br        -0.2596272839       -0.2589957424        8.2254908051
  C         2.5469491513        2.3409842313        8.5487641433
  N         2.5351513027        2.9364329192        7.1770318918
  H         2.5471009060        3.9579121770        7.1298141150
  H         1.6770445337        2.6494017523        6.6580832656
  H         3.3615634289        2.6188253501        6.6277435548
  H         1.6456354686        2.6705724590        9.0778050787
  H         3.4469135522        2.7074100676        9.0600701415
  H         2.5685178017        1.2613768520        8.4289347358
 Pb         5.2823652867       -0.3001447168        5.4543488248
 Br         8.0748495909       -0.1944173822        5.4804304492
 Br         5.2568996935        2.5897432416        5.4715654311
 Br         5.2656506737       -0.2834879113        8.2267150501
  C         7.8170436695        2.3166586582        8.5749848599
  N         7.8867462567        2.8656270531        7.1859150508
  H         7.7420257455        3.8815379593        7.1178823323
  H         7.1244895551        2.4627825271        6.5961457475
  H         8.7931344812        2.6740255832        6.7181447746
  H         6.9769643721        2.8253592683        9.0724013134
  H         8.7582490948        2.5473908967        9.0848835675
  H         7.6270029831        1.2476965424        8.5021581558
 Pb        -0.2821430720        5.2597094395        5.3401454853
 Br         2.6107199326        5.3376411509        5.2684502926
 Br        -0.3940659514        7.9346711170        5.4919859616
 Br        -0.2882735479        5.2780847529        8.2594288428
  C         2.5115471410        7.5843340084        8.5076866441
  N         2.5099198890        8.2068733841        7.1486861450
  H         2.5064223501        9.2321580650        7.1021010832
  H         1.6536928265        7.9183122899        6.6304780045
  H         3.3313060659        7.8887177774        6.5923101623
  H         1.6190171587        7.8862258711        9.0629312861
  H         3.4357317254        7.8879224373        9.0166698144
  H         2.5212114091        6.5128823844        8.3362534712
 Pb         5.1776911710        5.3073725367        5.4199983173
 Br         7.9819291120        5.3326773570        5.4583510585
 Br         5.2269980224        7.9963443720        5.3901657722
 Br         5.2493669792        5.3301722406        8.2057758835
  C         7.8320407578        7.6018922739        8.5374571824
  N         7.8597743697        8.2102474941        7.1705161069
  H         7.7071056876        9.2257962137        7.1114161246
  H         7.0943828373        7.8011974202        6.5915299182
  H         8.7497681639        8.0063985450        6.6727880812
  H         6.9620708781        8.0080375064        9.0691455107
  H         8.7717314692        7.8402805938        9.0448311624
  H         7.7169737981        6.5309726654        8.3949512119
      96
 i =       24, E =      -805.4779404238
 Pb        -0.2650972640       -0.2437784075       -0.1045773915
 Br         2.5350787310       -0.1831714063       -0.1373396783
 Br        -0.1967837499        2.6060181541       -0.1101395542
 Br        -0.2816514134       -0.2358600822        2.6876519467
  C         2.5597950968        2.4792991051        3.1807753607
  N         2.5740291605        2.9723787372        1.7698005174
  H         2.5826096317        4.0082485566        1.6711045126
  H         1.7255509894        2.6399844556        1.2677948287
  H         3.4033955739        2.6172438508        1.2551309863
  H         1.6596104148        2.8735691189        3.6617092591
  H         3.4458011856        2.8925850431        3.6719713354
  H         2.5732303560        1.3768829635        3.1836661040
 Pb         5.3275937369       -0.2213662431       -0.1041644394
 Br         8.0666320669       -0.1738567429       -0.1401262914
 Br         5.3069490202        2.6137412754       -0.1623404197
 Br         5.3297527626       -0.1775304994        2.6976042833
  C         7.8377793085        2.4856268571        3.2296332645
  N         7.8660954591        2.9246066607        1.8002731574
  H         7.7522679911        3.9546846969        1.6722968660
  H         7.0813178192        2.4940900508        1.2619523283
  H         8.7497932548        2.6670178990        1.3309423674
  H         7.0237346159        3.0489598663        3.7053316291
  H         8.7852002432        2.7650294777        3.6930027914
  H         7.6343352158        1.4001093970        3.2827667374
 Pb        -0.3137287098        5.4151100541       -0.0920359128
 Br         2.5513277352        5.4597511884       -0.2106908924
 Br        -0.3727983854        8.2197983852       -0.0805815544
 Br        -0.3138602319        5.3775841110        2.6603388025
  C         2.5145669075        7.7957277349        3.1291580427
  N         2.5169594477        8.3439556299        1.7421953969
  H         2.5520743945        9.3819315562        1.6695631110
  H         1.6721846747        8.0286685244        1.2308657401
  H         3.3482890919        7.9843882837        1.2290420404
  H         1.6328831271        8.1724500749        3.6531308167
  H         3.4313322324        8.1231586822        3.6295715663
  H         2.4948704288        6.6995782124        3.0588359170
 Pb         5.2247774645        5.3994726982       -0.1334171314
 Br         8.0816668534        5.4016945604       -0.1818132018
 Br         5.2333801886        8.2242537913       -0.1201649213
 Br         5.2907057675        5.3679944280        2.6657922968
  C         7.8426471021        7.8026392097        3.1636563146
  N         7.8336764630        8.3202202980        1.7627233840
  H         7.7156520134        9.3506904019        1.6704240358
  H         7.0508806823        7.8820263907        1.2305230889
  H         8.7111884924        8.0578981780        1.2768894714
  H         7.0126931997        8.2925483629        3.6877970193
  H         8.7905184332        8.0616776572        3.6378230747
  H         7.6831747387        6.7109452918        3.1486437127
 Pb        -0.2407107559       -0.3100685530        5.5338971525
 Br         2.6090014375       -0.2484457306        5.3643450380
 Br        -0.1974786118        2.4848724511        5.4480147045
 Br        -0.2497595148       -0.2647404292        8.2482356782
  C         2.5526028106        2.3758124231        8.5354810169
  N         2.5329302883        2.9746574392        7.1691245824
  H         2.5514352544        4.0109329857        7.1317619992
  H         1.6779512134        2.6802298504        6.6560932817
  H         3.3627667135        2.6497156218        6.6327986089
  H         1.6562829281        2.7068401485        9.0655465237
  H         3.4460448310        2.7450046814        9.0497302021
  H         2.5748993941        1.2806550624        8.4285720671
 Pb         5.2665242619       -0.3400142490        5.4608432997
 Br         8.0787057723       -0.1859203447        5.4715452540
 Br         5.2719696090        2.5265789143        5.4808801214
 Br         5.2660036022       -0.2835811431        8.2514103426
  C         7.8366936873        2.3488301211        8.5632619788
  N         7.9086060928        2.9012239175        7.1805997584
  H         7.7598502734        3.9309605729        7.1142454571
  H         7.1479499731        2.4875082369        6.5997454949
  H         8.8132994763        2.7025329574        6.7208243180
  H         7.0047633008        2.8662798767        9.0619991235
  H         8.7723057989        2.5786286002        9.0746812728
  H         7.6399247861        1.2654471053        8.5064032881
 Pb        -0.3252327682        5.3003110885        5.4300501914
 Br         2.4518030594        5.4065519154        5.2551652496
 Br        -0.3889000254        8.1648463705        5.4841549128
 Br        -0.2787524534        5.3467687164        8.2275760335
  C         2.5186522417        7.6878052984        8.4885373396
  N         2.5017584508        8.3205814117        7.1365897341
  H         2.5121679195        9.3596948705        7.1061071943
  H         1.6504869349        8.0187156012        6.6258842897
  H         3.3320039324        7.9938567366        6.6005318326
  H         1.6321138487        7.9903386406        9.0472553638
  H         3.4321236307        7.9916293784        9.0081055428
  H         2.5236738503        6.6005004923        8.3366194219
 Pb         5.3384703250        5.4016404816        5.3971362391
 Br         8.0442357105        5.3975968952        5.4502758724
 Br         5.2404407787        8.2074746540        5.3836803965
 Br         5.2459472502        5.3926150454        8.2239071717
  C         7.8537599119        7.7075568775        8.5195267964
  N         7.8774127395        8.3242189662        7.1597334123
  H         7.7242398991        9.3525611255        7.1161119454
  H         7.1125032208        7.9012802976        6.5923066535
  H         8.7714524064        8.1125230555        6.6774423375
  H         6.9931433580        8.1155417299        9.0594599755
  H         8.7851356875        7.9424271983        9.0356200347
  H         7.7352599765        6.6208776838        8.3980706829
      96
 i =       25, E =      -805.3392626172
 Pb        -0.2655020603       -0.1314224884       -0.0933891069
 Br         2.5012400635       -0.1847220571       -0.1289418554
 Br        -0.1959109749        2.5383341804       -0.0961559902
 Br        -0.3026610537       -0.2537154169        2.6837513822
  C         2.5930624517        2.5195260798        3.1725915713
  N         2.5790002105        2.9617289465        1.7379091423
  H         2.6132472691        3.9984613998        1.6951294348
  H         1.7120497988        2.6305431506        1.2609315083
  H         3.4499525121        2.6174001644        1.2731842217
  H         1.6867506279        2.8760165135        3.6715269498
  H         3.4735379775        2.8883710971        3.7035823521
  H         2.5971151327        1.4123866809        3.2066814597
 Pb         5.3847825993       -0.1858818505       -0.1003517903
 Br         8.2406643034       -0.1679859980       -0.1321355807
 Br         5.3449364021        2.5861252809       -0.1673903818
 Br         5.3448079181       -0.1985142230        2.6405247766
  C         7.9012083714        2.5273293772        3.2236453229
  N         7.9501511312        2.9160713529        1.7722554667
  H         7.8244999197        3.9458702395        1.6953091483
  H         7.1349175306        2.4848205557        1.2783460618
  H         8.8567189106        2.6510027249        1.3343454370
  H         7.0948141619        3.0412422890        3.7336450739
  H         8.8559518864        2.7658393818        3.7085689085
  H         7.7129495921        1.4396780082        3.3119913095
 Pb        -0.2413666055        5.3942087580       -0.2502080142
 Br         2.4027945464        5.4733998548       -0.1880937196
 Br        -0.3873172539        8.2084133096       -0.0756813490
 Br        -0.3601270463        5.3876352995        2.6369145225
  C         2.5344569566        7.8303176587        3.1181136278
  N         2.5254191759        8.3482228809        1.7159865328
  H         2.5784650840        9.3866648320        1.6964423202
  H         1.6628973180        8.0210598355        1.2337630646
  H         3.3868191806        7.9865114693        1.2416263811
  H         1.6556972272        8.1810332843        3.6689905915
  H         3.4497313552        8.1275359167        3.6460193495
  H         2.5141299925        6.7289674321        3.0820826074
 Pb         5.4649290478        5.3750105599       -0.1583641842
 Br         8.1035902951        5.4038525924       -0.1500098772
 Br         5.2669097375        8.2407987749       -0.1146918403
 Br         5.3044867322        5.3797967482        2.5718165978
  C         7.9003104156        7.8426011798        3.1579344019
  N         7.9150186389        8.3136695029        1.7341525619
  H         7.7858158103        9.3449086923        1.6965689391
  H         7.0988410380        7.8844371423        1.2450147834
  H         8.8160129932        8.0588430198        1.2751531229
  H         7.0855852571        8.3037850843        3.7190236239
  H         8.8631596374        8.0629996089        3.6449504416
  H         7.7624768928        6.7486089444        3.1725175157
 Pb        -0.2893354032       -0.2476466916        5.4817517593
 Br         2.4128923804       -0.2570235468        5.3910866249
 Br        -0.1930811448        2.4871027513        5.4607021124
 Br        -0.2372770911       -0.2667971045        8.3763950670
  C         2.5803344243        2.3995782048        8.5677804104
  N         2.5436961800        2.9672881906        7.1869180379
  H         2.5782513653        4.0063387484        7.1809089675
  H         1.6753162324        2.6788443966        6.6870497936
  H         3.4017765665        2.6565977556        6.6751344048
  H         1.6748370930        2.7027235405        9.1088715661
  H         3.4743024707        2.7446022989        9.1009604050
  H         2.5986720344        1.3010707492        8.4780629650
 Pb         5.5124278003       -0.1388858442        5.5206070337
 Br         8.2548621989       -0.1961979148        5.4972616692
 Br         5.3186195304        2.4845908418        5.5094744712
 Br         5.2787630900       -0.2926950451        8.2989878467
  C         7.9031794805        2.3762987258        8.5944714934
  N         7.9832677452        2.8920619837        7.1952661390
  H         7.8335011848        3.9221041700        7.1660028827
  H         7.1998610322        2.4886937676        6.6389745283
  H         8.9125345345        2.6979126909        6.7610766842
  H         7.0754728925        2.8598835457        9.1163496404
  H         8.8500138505        2.5668069578        9.1219695232
  H         7.7132490362        1.2909002042        8.5642028131
 Pb        -0.2951944277        5.3279570871        5.5985359757
 Br         2.4952330673        5.4019734587        5.2850072975
 Br        -0.3863231455        8.1138786533        5.4843756181
 Br        -0.2757658136        5.3446764861        8.2772981646
  C         2.5495308757        7.7133427465        8.5158058496
  N         2.5039190516        8.3186267936        7.1493177945
  H         2.5374324417        9.3590258091        7.1652741867
  H         1.6431528462        8.0188724560        6.6491230824
  H         3.3656454025        8.0003981463        6.6480189696
  H         1.6538183192        7.9930684087        9.0833057062
  H         3.4601765312        7.9908559333        9.0621290504
  H         2.5417780847        6.6222450181        8.3832734483
 Pb         5.2852167823        5.2869330212        5.5304289551
 Br         8.1931104292        5.3936113988        5.4645847488
 Br         5.2885393716        8.1609626217        5.3794604455
 Br         5.2699886533        5.3984766878        8.2365116190
  C         7.9248699965        7.7389673619        8.5469598258
  N         7.9437850209        8.3166551010        7.1687434665
  H         7.7988031001        9.3470249335        7.1716080702
  H         7.1554854688        7.9116066103        6.6291592260
  H         8.8725963082        8.1241604127        6.7181022783
  H         7.0674576389        8.1152191778        9.1146765803
  H         8.8640217640        7.9375292331        9.0833176335
  H         7.8130404802        6.6486627764        8.4503019574
      96
 i =       26, E =      -805.4734174511
 Pb        -0.1800504780       -0.2058646979        0.0030308244
 Br         2.5068816077       -0.1958238765       -0.1442514903
 Br        -0.2002393921        2.5927490733       -0.1217169889
 Br        -0.3108597516       -0.2376198513        2.7256181558
  C         2.5888128571        2.4857411892        3.1854248848
  N         2.5920169687        2.9314469448        1.7527314608
  H         2.6076836954        3.9575236500        1.6730444954
  H         1.7283448815        2.6088838839        1.2597223827
  H         3.4432076999        2.5881113613        1.2567002156
  H         1.6767433755        2.8592723560        3.6685940985
  H         3.4791307147        2.8763341395        3.6924511691
  H         2.5963621838        1.3924322540        3.2031061969
 Pb         5.3827942566       -0.1888804508       -0.0708324093
 Br         8.1307925800       -0.1731606156       -0.1521129031
 Br         5.3514632855        2.5514915378       -0.1843334833
 Br         5.3702178365       -0.1844317972        2.7092566688
  C         7.9033361996        2.4931847871        3.2373906617
  N         7.9458231186        2.8807774686        1.7858238173
  H         7.8273166553        3.8999412430        1.6748462560
  H         7.1444452779        2.4553599089        1.2668348844
  H         8.8470854558        2.6255810747        1.3309270014
  H         7.0886325445        3.0304387483        3.7241943513
  H         8.8651995669        2.7471707266        3.7051715464
  H         7.7084769418        1.4202538758        3.3087054854
 Pb        -0.3203102195        5.3532248148       -0.0898815689
 Br         2.4944311335        5.4163334287       -0.2086561875
 Br        -0.4002399005        8.1191281991       -0.1011301392
 Br        -0.3562554673        5.3329576267        2.6784986248
  C         2.5310915854        7.7442873797        3.1316964222
  N         2.5331442411        8.2534458366        1.7258186105
  H         2.5717816617        9.2823104537        1.6742953848
  H         1.6706246262        7.9478898208        1.2272392744
  H         3.3816541856        7.9063458876        1.2240323992
  H         1.6431649166        8.1063698918        3.6653010123
  H         3.4569772630        8.0522122926        3.6393637936
  H         2.5096492822        6.6560459956        3.0753353531
 Pb         5.3377052566        5.3919701741       -0.1541697054
 Br         8.2040050193        5.3431251774       -0.1867105227
 Br         5.2693479345        8.1002175168       -0.1275397707
 Br         5.3161999780        5.3179370272        2.6637958230
  C         7.9049166087        7.7571017989        3.1707130319
  N         7.9109614873        8.2224817757        1.7451690545
  H         7.7849333735        9.2444890903        1.6752424629
  H         7.1061302003        7.8064078577        1.2321622021
  H         8.8082487390        7.9812718349        1.2681132867
  H         7.0808436902        8.2343010568        3.7102929339
  H         8.8741928980        7.9872171344        3.6426454535
  H         7.7538055402        6.6767148042        3.1678528083
 Pb        -0.2549169234       -0.3198636009        5.4868077281
 Br         2.5243751762       -0.2540329267        5.3727765957
 Br        -0.2035735116        2.5320373724        5.4495218886
 Br        -0.2525785152       -0.2534555238        8.2352510088
  C         2.5768788123        2.3709739200        8.5662348985
  N         2.5512677709        2.9387738539        7.1853904811
  H         2.5745838456        3.9661270057        7.1620110129
  H         1.6823856500        2.6544531504        6.6780289804
  H         3.3986893421        2.6295467936        6.6556388459
  H         1.6683967120        2.6799683887        9.1019677788
  H         3.4760078175        2.7226450829        9.0906083094
  H         2.5983443300        1.2839567459        8.4695329709
 Pb         5.4419476161       -0.2418422138        5.4988988182
 Br         8.1735767151       -0.1950908500        5.4796279522
 Br         5.3107141319        2.5364935536        5.4896340639
 Br         5.2981789966       -0.2858866643        8.2216073871
  C         7.9037740915        2.3454195556        8.5962166519
  N         7.9842301880        2.8612704865        7.1967605271
  H         7.8369455252        3.8804178360        7.1474904403
  H         7.2094488641        2.4581559480        6.6251277060
  H         8.9088041954        2.6702619703        6.7508782483
  H         7.0729771599        2.8425389425        9.1070910161
  H         8.8559320258        2.5411660357        9.1142426570
  H         7.7074354434        1.2726860430        8.5546884535
 Pb        -0.2226261582        5.2732156496        5.4736748294
 Br         2.4718718954        5.3509139874        5.2718885763
 Br        -0.3994391182        8.0191164348        5.4710181520
 Br        -0.2884728085        5.2886952235        8.1962287660
  C         2.5414436061        7.6258067400        8.5177558684
  N         2.5166774463        8.2282170115        7.1502461530
  H         2.5325745733        9.2583383998        7.1432770465
  H         1.6528042429        7.9412214413        6.6414619887
  H         3.3640442827        7.9176237219        6.6224930106
  H         1.6423113871        7.9116334904        9.0786362919
  H         3.4617841476        7.9109769030        9.0484925063
  H         2.5397343105        6.5468745043        8.3673696318
 Pb         5.2761110005        5.2824036323        5.4466638107
 Br         8.1345528054        5.3346265843        5.4556311397
 Br         5.2925367787        8.0371314454        5.3643899344
 Br         5.2824791561        5.3412513057        8.2117377295
  C         7.9250188542        7.6514210749        8.5497975750
  N         7.9459284711        8.2293149680        7.1712668954
  H         7.7967951062        9.2491587166        7.1533605859
  H         7.1643360065        7.8299313883        6.6137328886
  H         8.8656712230        8.0426139265        6.7018693854
  H         7.0625951945        8.0378729454        9.1065698270
  H         8.8722311540        7.8577011396        9.0715486947
  H         7.8104060342        6.5737102399        8.4347470902
      96
 i =       27, E =      -805.3901389408
 Pb        -0.3044753937       -0.2189645314       -0.0771062081
 Br         2.6389499253       -0.2049327584       -0.1579242549
 Br        -0.1880894829        2.5593603457       -0.1229199404
 Br        -0.2913980224       -0.2341080834        2.7127648019
  C         2.5694536804        2.4741386058        3.1902846781
  N         2.5942161369        2.9449551945        1.7692077405
  H         2.5879621420        3.9748771783        1.6314634124
  H         1.7443433558        2.6167557356        1.2569447554
  H         3.4124522423        2.5892545702        1.2336665384
  H         1.6593758887        2.8841396597        3.6534664824
  H         3.4621342274        2.9080139021        3.6619839739
  H         2.5824779197        1.3793597110        3.1943215749
 Pb         5.2563987772       -0.2504288101       -0.0760279144
 Br         8.1008654799       -0.1863198797       -0.1647999340
 Br         5.3375505192        2.6167024610       -0.1949734662
 Br         5.3881123074       -0.1701886498        2.6759259986
  C         7.8740099685        2.4799289599        3.2428659315
  N         7.9059114744        2.8870965430        1.8000265168
  H         7.7921403210        3.9098518083        1.6339507061
  H         7.1302458895        2.4520673249        1.2484976840
  H         8.7912825640        2.6329012396        1.3242409606
  H         7.0577091884        3.0701469649        3.6949096404
  H         8.8331429653        2.7678355699        3.6911898573
  H         7.6591573773        1.4062542836        3.3016566999
 Pb        -0.2441956347        5.3986374114       -0.0227727918
 Br         2.5688023527        5.4315250108       -0.2289226639
 Br        -0.4073446275        8.1857401800       -0.1082786219
 Br        -0.3289851396        5.3474961982        2.6926618449
  C         2.5149003519        7.7484828629        3.1369907089
  N         2.5240625592        8.2738535936        1.7380697435
  H         2.5506525191        9.3068808329        1.6370622643
  H         1.6767777727        7.9746931342        1.2144440103
  H         3.3478249558        7.9242719302        1.2040999151
  H         1.6247834948        8.1401124129        3.6469045243
  H         3.4443593251        8.0840308807        3.6194728388
  H         2.4903107615        6.6590170921        3.0600838892
 Pb         5.2433573989        5.3272031356       -0.0833970184
 Br         8.0271690232        5.3527329196       -0.2334215185
 Br         5.2485475505        8.1903651342       -0.1401098295
 Br         5.3131140858        5.3274964892        2.6529453011
  C         7.8822706368        7.7606729933        3.1738385345
  N         7.8711891207        8.2520972330        1.7600450916
  H         7.7476656821        9.2756438850        1.6357992026
  H         7.0940944106        7.8194086732        1.2128113020
  H         8.7497516074        8.0036938772        1.2605303793
  H         7.0507590050        8.2782897251        3.6815344908
  H         8.8432127934        8.0193025262        3.6311524745
  H         7.7008308925        6.6785912746        3.1589204427
 Pb        -0.2386871171       -0.2766865400        5.4650984836
 Br         2.6860220484       -0.2567326455        5.3391826995
 Br        -0.2043047245        2.4151239465        5.4308713737
 Br        -0.2532461697       -0.2601336942        8.2299347563
  C         2.5593437059        2.3641892678        8.5393563264
  N         2.5450391091        2.9510117665        7.1649645951
  H         2.5574076116        3.9812282205        7.1162092651
  H         1.6851187261        2.6597938165        6.6471201183
  H         3.3720294878        2.6310903247        6.6141312523
  H         1.6560020527        2.6937936481        9.0671353460
  H         3.4569772806        2.7406962793        9.0501544839
  H         2.5865520954        1.2741455628        8.4354674093
 Pb         5.1951137786       -0.3429625259        5.4150406979
 Br         8.1144536998       -0.1991557407        5.4461193124
 Br         5.2884413328        2.5205474614        5.4625944067
 Br         5.3090443768       -0.2890588316        8.2485355108
  C         7.8728907551        2.3323055717        8.5748874945
  N         7.9519342566        2.8691439321        7.1834749620
  H         7.8029687938        3.8921374495        7.0952934139
  H         7.1970727783        2.4525019384        6.5900188354
  H         8.8593163946        2.6742897788        6.7191588533
  H         7.0436893486        2.8707896801        9.0657776876
  H         8.8193847248        2.5534942305        9.0791615752
  H         7.6575252447        1.2581023964        8.5201241521
 Pb        -0.3259461915        5.2927618825        5.2959245104
 Br         2.5199734566        5.3780776165        5.2327547421
 Br        -0.4122357355        8.1064701593        5.4569757404
 Br        -0.2950700191        5.3117167381        8.1975738436
  C         2.5180622265        7.6266942422        8.4909910182
  N         2.5175010447        8.2527308524        7.1319803237
  H         2.5142177809        9.2866630043        7.0879925152
  H         1.6598034457        7.9634064779        6.6150558128
  H         3.3397758649        7.9345092631        6.5748452619
  H         1.6259045423        7.9335535318        9.0458899668
  H         3.4411268936        7.9330376503        9.0023116484
  H         2.5256840746        6.5455388352        8.3264527667
 Pb         5.3025107778        5.3700015215        5.3604200338
 Br         8.0518831551        5.3445548884        5.4352655864
 Br         5.2756401518        8.0975697570        5.3421974708
 Br         5.2704521914        5.3621489394        8.1467314996
  C         7.8918896165        7.6504611927        8.5257813919
  N         7.9164304757        8.2600838366        7.1588141788
  H         7.7565762744        9.2822629152        7.1045133148
  H         7.1550424759        7.8413062571        6.5771124342
  H         8.8094869523        8.0611860483        6.6630375073
  H         7.0308312316        8.0693691675        9.0648853757
  H         8.8373007789        7.8797633608        9.0297304238
  H         7.7660820126        6.5711052631        8.3939979896
      96
 i =       28, E =      -805.4737702178
 Pb        -0.3406257918       -0.2274904177       -0.1514369970
 Br         2.5451091740       -0.1949734145       -0.1513252686
 Br        -0.1677632336        2.6484170595       -0.0987229074
 Br        -0.2892380109       -0.2318499024        2.7020361403
  C         2.5675015007        2.5019182290        3.1779963921
  N         2.5854275489        2.9635606030        1.7547811915
  H         2.5876818453        3.9991969747        1.6282273917
  H         1.7369857694        2.6244333971        1.2537770043
  H         3.4100639263        2.6009314674        1.2376732451
  H         1.6660652284        2.9081765707        3.6482707007
  H         3.4522835058        2.9311021177        3.6619903970
  H         2.5804596465        1.3992488759        3.2026612125
 Pb         5.3566200209       -0.1878490187       -0.1218275978
 Br         8.1218724900       -0.1813282828       -0.1553743737
 Br         5.3306826912        2.5970591656       -0.1857896847
 Br         5.3649089588       -0.1745482986        2.6924193744
  C         7.8699967518        2.5068868025        3.2322978530
  N         7.9025278836        2.9040419319        1.7876585619
  H         7.7868800587        3.9319094195        1.6279875825
  H         7.1263149605        2.4554569463        1.2504308702
  H         8.7885064263        2.6382766474        1.3259264550
  H         7.0611978290        3.0961454216        3.6921772195
  H         8.8193216796        2.7897475608        3.6904823805
  H         7.6505326985        1.4264287493        3.3150725188
 Pb        -0.2872230005        5.3813610545       -0.1389178701
 Br         2.5310880739        5.4749445452       -0.2170203163
 Br        -0.4085064610        8.2134250453       -0.0927380000
 Br        -0.3244759576        5.3915401486        2.6109191954
  C         2.5098179745        7.8064756354        3.1236813425
  N         2.5129224667        8.3342137899        1.7263955287
  H         2.5475975259        9.3726206730        1.6367809796
  H         1.6693735147        8.0175592856        1.2131064827
  H         3.3388606569        7.9703145002        1.2072814294
  H         1.6292964038        8.1978187810        3.6420090614
  H         3.4299808067        8.1400446134        3.6149929548
  H         2.4823944057        6.7086700935        3.0661774893
 Pb         5.2493792053        5.3638052570       -0.1538934159
 Br         8.0757188439        5.3878943072       -0.2233417261
 Br         5.2367955740        8.1983458181       -0.1276877446
 Br         5.2996465589        5.3598435482        2.6223488568
  C         7.8752708987        7.8206631830        3.1621937380
  N         7.8679833049        8.3103550408        1.7489801503
  H         7.7417869696        9.3400710537        1.6324359166
  H         7.0915153940        7.8605113070        1.2150338544
  H         8.7442626152        8.0500503923        1.2598838504
  H         7.0575383482        8.3422198371        3.6789654548
  H         8.8301296132        8.0731900545        3.6265453136
  H         7.6911568583        6.7315016425        3.1693772104
 Pb        -0.2091537900       -0.3194973024        5.4887158028
 Br         2.4640730030       -0.2453380910        5.3261378316
 Br        -0.1961455444        2.5201725786        5.4194887035
 Br        -0.2475754369       -0.2582248148        8.2513994464
  C         2.5564854265        2.3831629615        8.5366925136
  N         2.5364812865        2.9687885776        7.1616778289
  H         2.5546576117        4.0057360491        7.1171956212
  H         1.6803743007        2.6740283351        6.6473685176
  H         3.3657425814        2.6473191206        6.6195623672
  H         1.6583807326        2.7127864490        9.0663933171
  H         3.4472476279        2.7617942665        9.0505591144
  H         2.5852444925        1.2857384378        8.4415410824
 Pb         5.4035557289       -0.3271797088        5.4298451422
 Br         8.0985009011       -0.1987673857        5.4406096156
 Br         5.2739214626        2.5318110209        5.4671883156
 Br         5.2831879473       -0.2996032868        8.2219473649
  C         7.8680025624        2.3511119187        8.5722565208
  N         7.9491369302        2.8845087451        7.1797253364
  H         7.7976814169        3.9136722227        7.0946632721
  H         7.1947209677        2.4622317431        6.5944737774
  H         8.8559341633        2.6851943252        6.7242050366
  H         7.0474471096        2.8936582688        9.0665925195
  H         8.8086178324        2.5651625910        9.0819356351
  H         7.6462900243        1.2704845447        8.5311444885
 Pb        -0.3790272010        5.2761418215        5.4434271217
 Br         2.5399615959        5.4166891124        5.2263008478
 Br        -0.4112525997        8.1477054792        5.4474165573
 Br        -0.2812582130        5.3523900547        8.2096728895
  C         2.5165886491        7.6784777835        8.4818325545
  N         2.5060526709        8.3093107438        7.1237296804
  H         2.5105137696        9.3490500333        7.0938495548
  H         1.6528430643        8.0094453215        6.6127690136
  H         3.3322289453        7.9831308042        6.5814546238
  H         1.6300248444        7.9821688190        9.0413515614
  H         3.4298689220        7.9825218840        9.0029787049
  H         2.5195292001        6.5897581545        8.3303255741
 Pb         5.3064559379        5.3392611419        5.3791330488
 Br         8.0659354644        5.3770617123        5.4287266562
 Br         5.2696957136        8.1861967537        5.3337521306
 Br         5.2544222793        5.3971278744        8.1838454648
  C         7.8875742540        7.7025497995        8.5196491087
  N         7.9093285604        8.3168180172        7.1544181791
  H         7.7489061370        9.3448157763        7.1072225883
  H         7.1503418083        7.8883961739        6.5802825435
  H         8.8022995114        8.1130776719        6.6672784821
  H         7.0353850123        8.1224733911        9.0658877872
  H         8.8263821507        7.9266905364        9.0293232085
  H         7.7583475240        6.6160607147        8.4005153039
      96
 i =       29, E =      -805.2777912789
 Pb        -0.1898512462       -0.1635366641        0.0666615235
 Br         2.4567876102       -0.1843699570       -0.1425060212
 Br        -0.1668792777        2.5623123559       -0.0969299686
 Br        -0.3193352491       -0.2410172420        2.6629199011
  C         2.5894848774        2.5325535975        3.1668198684
  N         2.5793527675        2.9404230299        1.7207885073
  H         2.6077398975        3.9677653525        1.6610817427
  H         1.7157725804        2.5960522508        1.2526137166
  H         3.4429785342        2.5824100984        1.2630003122
  H         1.6887012399        2.8940346629        3.6590627677
  H         3.4604541884        2.9092995344        3.6958450525
  H         2.5936229268        1.4327873823        3.2308939192
 Pb         5.3628100671       -0.2384999625       -0.0920224423
 Br         8.1695576244       -0.1588769532       -0.1473354833
 Br         5.3394789180        2.5316401424       -0.1887744179
 Br         5.3552561910       -0.1881358958        2.6783627914
  C         7.8926216872        2.5394828835        3.2240696710
  N         7.9457969930        2.8811384206        1.7570804334
  H         7.8234975587        3.9001892707        1.6540408085
  H         7.1409597574        2.4312606821        1.2733617437
  H         8.8522548706        2.6032539163        1.3342361710
  H         7.0977058853        3.0642001156        3.7223149109
  H         8.8430340876        2.7770418257        3.7061642227
  H         7.6943114905        1.4644729743        3.3486346526
 Pb        -0.3424445869        5.4370437877       -0.2258578440
 Br         2.3978963562        5.4441911632       -0.1931490199
 Br        -0.4164514900        8.1077456559       -0.1004973044
 Br        -0.3749466408        5.3498771206        2.6537532695
  C         2.5182160175        7.7985598241        3.1100476905
  N         2.5111877689        8.2916146764        1.6984198783
  H         2.5623094989        9.3224778131        1.6667371304
  H         1.6503670731        7.9614876873        1.2223169455
  H         3.3658285661        7.9243328500        1.2254004953
  H         1.6480644350        8.1596478289        3.6592813164
  H         3.4291002479        8.0966534091        3.6338529409
  H         2.4889715269        6.7033135850        3.0958992779
 Pb         5.4480200485        5.4281971849       -0.2227491550
 Br         8.1794271831        5.3417277072       -0.1751653744
 Br         5.2472536401        8.1678733028       -0.1123551859
 Br         5.2867302362        5.3169944788        2.6106087197
  C         7.8927025588        7.8207420581        3.1546160065
  N         7.9094685290        8.2560613014        1.7176822157
  H         7.7760396399        9.2782492541        1.6667933956
  H         7.1014373078        7.8168724160        1.2347379016
  H         8.8090911425        7.9996491652        1.2624588537
  H         7.0976479332        8.3052339757        3.7118446430
  H         8.8573179594        8.0259056651        3.6348552021
  H         7.7331070911        6.7372547154        3.2000639633
 Pb        -0.4146631295       -0.2900984566        5.5080166065
 Br         2.5721082224       -0.2569545877        5.3521970898
 Br        -0.1869076082        2.5537049698        5.4354234676
 Br        -0.2353956071       -0.2490510540        8.1848644059
  C         2.5727757028        2.3938790744        8.5770585947
  N         2.5350680883        2.9490742129        7.1907795131
  H         2.5682097219        3.9802049072        7.1728687621
  H         1.6728985502        2.6572937068        6.6902224055
  H         3.3863282355        2.6389322134        6.6744555876
  H         1.6706104000        2.6964324542        9.1141898273
  H         3.4573730862        2.7481134486        9.1086904005
  H         2.5968580638        1.3015167964        8.5015491583
 Pb         5.3846373513       -0.1485538789        5.5334314004
 Br         8.3189990815       -0.1978570594        5.4722950868
 Br         5.3033566368        2.5109743922        5.5035227908
 Br         5.2796586762       -0.3037315389        8.1771861870
  C         7.8961021004        2.3689647393        8.6085135444
  N         7.9841084784        2.8620642081        7.1997502996
  H         7.8344253359        3.8833557541        7.1586815036
  H         7.2089198504        2.4503900979        6.6458734475
  H         8.9114489885        2.6623476701        6.7750209781
  H         7.0855883697        2.8686140684        9.1271433107
  H         8.8420891250        2.5367346380        9.1370948637
  H         7.6837152123        1.2947256681        8.5985570086
 Pb        -0.1660819716        5.3700576859        5.5590902533
 Br         2.4347675386        5.3640935316        5.2801428417
 Br        -0.4024084589        7.9519479786        5.4545279365
 Br        -0.2761635856        5.2992955372        8.2008785524
  C         2.5367478364        7.6610596167        8.5133717707
  N         2.4940733183        8.2609587255        7.1419545597
  H         2.5259240587        9.2938346016        7.1624090385
  H         1.6374155966        7.9599607781        6.6427236323
  H         3.3505743170        7.9427379990        6.6406101250
  H         1.6453022387        7.9373481245        9.0819497953
  H         3.4403983838        7.9342061311        9.0648156341
  H         2.5255288647        6.5763714839        8.3874845535
 Pb         5.2567666735        5.2842448446        5.4970261370
 Br         8.1122384494        5.3347390785        5.4518005862
 Br         5.2910939476        8.0067098843        5.3347568998
 Br         5.2400969041        5.3488015518        8.1860542898
  C         7.9200120818        7.6902911718        8.5536550717
  N         7.9309352071        8.2601297958        7.1709875323
  H         7.7862835993        9.2819934379        7.1757755479
  H         7.1517386654        7.8539478633        6.6274059491
  H         8.8584563759        8.0761320898        6.7214527211
  H         7.0763438766        8.0736118615        9.1283852552
  H         8.8601822417        7.8774669268        9.0837569897
  H         7.7984136379        6.6082741329        8.4624413055
      96
 i =       30, E =      -805.4771851502
 Pb        -0.1808053067       -0.1757441240        0.0023246842
 Br         2.5199635479       -0.1958086226       -0.1521366289
 Br        -0.1769010820        2.5392544172       -0.1133120114
 Br        -0.3351140228       -0.2464486621        2.7341902268
  C         2.5977201253        2.5228264635        3.1813506815
  N         2.5961503365        2.9343429491        1.7342319511
  H         2.6155392931        3.9609269881        1.6497045161
  H         1.7312566365        2.5935824366        1.2558155289
  H         3.4525205261        2.5767065707        1.2577682280
  H         1.6875300255        2.8985463478        3.6613004177
  H         3.4776641193        2.9154875731        3.6935197271
  H         2.6038376725        1.4260213829        3.2337466076
 Pb         5.3717138076       -0.2349383371       -0.0723845607
 Br         8.1524962830       -0.1648462266       -0.1504357226
 Br         5.3644943765        2.5497300584       -0.2034238916
 Br         5.3814674731       -0.1841960176        2.6506647151
  C         7.9219515035        2.5288071103        3.2391721856
  N         7.9732146961        2.8735318972        1.7709322183
  H         7.8527442847        3.8914650894        1.6442719991
  H         7.1731631243        2.4256818160        1.2712342439
  H         8.8792273229        2.5987148345        1.3361944665
  H         7.1194450157        3.0728123171        3.7209750801
  H         8.8829023636        2.7783175582        3.7083623483
  H         7.7200460865        1.4572640649        3.3518633190
 Pb        -0.3141577279        5.3889464785       -0.1423534436
 Br         2.4735190706        5.4384038435       -0.2096998544
 Br        -0.4276388180        8.1794010987       -0.1118808711
 Br        -0.3728830548        5.3464148581        2.6689009782
  C         2.5256765072        7.7812702769        3.1228725370
  N         2.5241488017        8.2724740110        1.7075661092
  H         2.5685111936        9.3027071303        1.6578800746
  H         1.6601346927        7.9521438117        1.2220458721
  H         3.3755585708        7.9098564539        1.2202721759
  H         1.6466252794        8.1520454405        3.6618226498
  H         3.4467418266        8.0890945831        3.6346344170
  H         2.4956411184        6.6885736162        3.0978344045
 Pb         5.4185967012        5.4111895038       -0.1455458676
 Br         8.1464562367        5.3270005187       -0.1950275496
 Br         5.2670798851        8.1293829047       -0.1234924990
 Br         5.3205995945        5.3077595660        2.6091783833
  C         7.9251332561        7.8031511418        3.1674333788
  N         7.9375845402        8.2395016336        1.7279592788
  H         7.8042605895        9.2600517927        1.6565040292
  H         7.1317446666        7.8031303634        1.2318115998
  H         8.8381572089        7.9877844762        1.2628336666
  H         7.1207543279        8.3024679578        3.7114560541
  H         8.8973471924        8.0183162773        3.6375863516
  H         7.7556248265        6.7224530384        3.2039347428
 Pb        -0.1949477236       -0.2850649533        5.4420378498
 Br         2.5880763585       -0.2629941074        5.3603712822
 Br        -0.1968709859        2.4828980709        5.4444565933
 Br        -0.2440582524       -0.2483878281        8.2735580344
  C         2.5807941613        2.3879509657        8.5918962100
  N         2.5483660503        2.9450427681        7.2037408255
  H         2.5755266979        3.9748158667        7.1774987983
  H         1.6816567751        2.6532300229        6.6989547083
  H         3.3976520163        2.6327159303        6.6778373011
  H         1.6720143190        2.6955364309        9.1250959814
  H         3.4723155846        2.7486625666        9.1183435341
  H         2.6082458050        1.2971432261        8.5119121217
 Pb         5.3973165172       -0.2167578546        5.4805959323
 Br         8.1382338692       -0.1898986833        5.4714249308
 Br         5.3235741282        2.5133642665        5.5068786107
 Br         5.3016685104       -0.3067342669        8.2567225122
  C         7.9258901527        2.3602680703        8.6263729532
  N         8.0149166701        2.8558935624        7.2160478435
  H         7.8655156548        3.8761413967        7.1604321481
  H         7.2410922183        2.4428545073        6.6523327388
  H         8.9430956919        2.6567531788        6.7828091140
  H         7.1098853971        2.8732263396        9.1369680635
  H         8.8797056414        2.5347440392        9.1472408287
  H         7.7080266875        1.2884973751        8.6089664422
 Pb        -0.2287473332        5.2854275269        5.4532720089
 Br         2.4840358099        5.3569081113        5.2765852529
 Br        -0.4243586614        8.0661602878        5.4552350321
 Br        -0.2817952316        5.2930910752        8.2389779148
  C         2.5412327455        7.6417551583        8.5304539524
  N         2.5103438832        8.2440097103        7.1576581278
  H         2.5329413633        9.2760704890        7.1610197823
  H         1.6491487586        7.9491167346        6.6523817782
  H         3.3622410665        7.9296387974        6.6399190601
  H         1.6431377705        7.9245277840        9.0934526703
  H         3.4554663971        7.9218852481        9.0708441413
  H         2.5337774546        6.5590907203        8.3935492155
 Pb         5.2703691089        5.2764892971        5.4548863587
 Br         8.1762273172        5.3277468159        5.4628316675
 Br         5.3070717977        8.0441692518        5.3360160097
 Br         5.2668884117        5.3434079929        8.1760617603
  C         7.9487495484        7.6710433559        8.5707553767
  N         7.9619785209        8.2453164791        7.1873992241
  H         7.8133661615        9.2659535883        7.1795039892
  H         7.1831720963        7.8394806550        6.6331418892
  H         8.8875543750        8.0624177718        6.7262558272
  H         7.0991127869        8.0642971001        9.1388751736
  H         8.8985804624        7.8640781403        9.0910169366
  H         7.8252247209        6.5911708062        8.4696934283
      96
 i =       31, E =      -805.4014398782
 Pb        -0.3601465360       -0.2160799724       -0.1685766004
 Br         2.5954843686       -0.2121672399       -0.1625645472
 Br        -0.1639762213        2.6917503722       -0.1123121526
 Br        -0.2896131124       -0.2393784589        2.6650852936
  C         2.5692709714        2.5029311071        3.1907805555
  N         2.5975735376        2.9487307471        1.7605336571
  H         2.5898099027        3.9820455747        1.5940370480
  H         1.7505876887        2.6101372139        1.2520128998
  H         3.4121150026        2.5840316609        1.2275667800
  H         1.6610250804        2.9303969953        3.6409751815
  H         3.4607244590        2.9562827683        3.6528640715
  H         2.5835660536        1.4056938650        3.2162873382
 Pb         5.2992801280       -0.1579038063       -0.1358003889
 Br         8.1478440814       -0.1900357934       -0.1626347836
 Br         5.3516039484        2.6097664669       -0.2041644557
 Br         5.3753286059       -0.1692595650        2.7150552901
  C         7.8836263858        2.5071810212        3.2470634328
  N         7.9148863669        2.8843494005        1.7942666598
  H         7.8027762244        3.9078249332        1.5948328604
  H         7.1488900597        2.4291556571        1.2457910451
  H         8.7995512947        2.6150477917        1.3281039419
  H         7.0720545200        3.1279167459        3.6823951855
  H         8.8408177447        2.8057856207        3.6885349978
  H         7.6532459687        1.4349960951        3.3346658569
 Pb        -0.2432689675        5.3646421472       -0.0446155208
 Br         2.5413483528        5.4767225983       -0.2283550797
 Br        -0.4407376490        8.1703640905       -0.1135544018
 Br        -0.3351898780        5.3798077286        2.6488545730
  C         2.5039970545        7.7930393458        3.1313525142
  N         2.5131791682        8.3044396777        1.7242793404
  H         2.5411735243        9.3407243674        1.6108468521
  H         1.6687301050        7.9939269524        1.2054687631
  H         3.3326841123        7.9405304228        1.1945642747
  H         1.6197913208        8.2004331161        3.6376724784
  H         3.4334611541        8.1362822861        3.6063686360
  H         2.4716793220        6.6985755421        3.0725316593
 Pb         5.1620783575        5.2665189472       -0.1506821811
 Br         8.0973317567        5.3555207674       -0.2530364222
 Br         5.2364061397        8.1828293590       -0.1376351971
 Br         5.3245321946        5.3405880267        2.6444684146
  C         7.8913329053        7.8095411408        3.1736076227
  N         7.8835117205        8.2795823987        1.7503169900
  H         7.7540746695        9.3065838625        1.6025845866
  H         7.1133059169        7.8297448548        1.2079661395
  H         8.7589470713        8.0245793838        1.2533320688
  H         7.0752355194        8.3633599655        3.6718257203
  H         8.8566269663        8.0641173039        3.6216486440
  H         7.6843112375        6.7272757284        3.1842713658
 Pb        -0.2399573731       -0.2810997776        5.5272456070
 Br         2.4899391786       -0.2621677442        5.3064611217
 Br        -0.1843689951        2.4846824386        5.4127239658
 Br        -0.2334392894       -0.2550773607        8.2672171657
  C         2.5563591743        2.3818849462        8.5538536268
  N         2.5404405330        2.9592234887        7.1722669175
  H         2.5510120983        3.9934533060        7.1169034170
  H         1.6821719872        2.6631232334        6.6562403240
  H         3.3661205372        2.6362777786        6.6220683536
  H         1.6527753911        2.7143577526        9.0776101005
  H         3.4497350671        2.7720415088        9.0609747402
  H         2.5920866126        1.2868734501        8.4597133566
 Pb         5.2990298976       -0.3575982267        5.3991176244
 Br         8.2170542626       -0.1985951244        5.4313028857
 Br         5.2829128274        2.5111974580        5.4708503140
 Br         5.2923531401       -0.3181190362        8.2071169859
  C         7.8827253272        2.3442784694        8.5966853326
  N         7.9704641922        2.8675815684        7.1972109368
  H         7.8174179397        3.8938000714        7.0896130200
  H         7.2215990255        2.4395480157        6.6034140945
  H         8.8757033573        2.6675156876        6.7359096413
  H         7.0652825033        2.9135894524        9.0782201032
  H         8.8313428500        2.5550245474        9.0961489462
  H         7.6408489150        1.2699459573        8.5562376204
 Pb        -0.3972761931        5.2534871833        5.3843186272
 Br         2.5432524287        5.4025259013        5.2142052472
 Br        -0.4279541403        8.1289408295        5.4360149418
 Br        -0.2912522830        5.3355797348        8.1121965335
  C         2.5100867583        7.6513961633        8.4938011043
  N         2.5114655951        8.2808134014        7.1305915720
  H         2.5066132612        9.3182378130        7.0878527044
  H         1.6561131491        7.9861766447        6.6152950666
  H         3.3323518923        7.9592770108        6.5755569329
  H         1.6190392839        7.9590466673        9.0478056068
  H         3.4312878256        7.9585669743        9.0052153420
  H         2.5157870064        6.5655674659        8.3331511641
 Pb         5.3370749226        5.3326604629        5.2906920494
 Br         8.0607766968        5.3533228519        5.4324647535
 Br         5.2721539230        8.1705082967        5.3092127512
 Br         5.2680773300        5.3977762424        8.2013191856
  C         7.9009782450        7.6764724170        8.5374996664
  N         7.9214275985        8.2900569988        7.1686469469
  H         7.7561825355        9.3156371136        7.1073265899
  H         7.1669653715        7.8619491147        6.5838892393
  H         8.8121030667        8.0940184202        6.6707104902
  H         7.0508357525        8.1115256714        9.0801459314
  H         8.8509561679        7.8978871966        9.0332518884
  H         7.7631461388        6.5938590693        8.4105928901
      96
 i =       32, E =      -805.5078669293
 Pb        -0.2988361858       -0.2242902385       -0.0867999432
 Br         2.5489831443       -0.2025219311       -0.1587434533
 Br        -0.1519839250        2.5931101758       -0.1063858688
 Br        -0.2975407205       -0.2334385851        2.7050050590
  C         2.5682774448        2.5202839164        3.1785657430
  N         2.5843729505        2.9443750245        1.7413984500
  H         2.5875341117        3.9747713438        1.6029028267
  H         1.7357694283        2.5967053490        1.2497929559
  H         3.4107820402        2.5748898051        1.2366132285
  H         1.6666958254        2.9320578457        3.6387513403
  H         3.4475083821        2.9544416396        3.6593961339
  H         2.5799002703        1.4222347129        3.2285886666
 Pb         5.3510357576       -0.2255706441       -0.1312060082
 Br         8.0729985971       -0.1760768363       -0.1585680622
 Br         5.3381862999        2.5470299413       -0.2058427673
 Br         5.3426836019       -0.1585973833        2.6670810671
  C         7.8655324935        2.5246740550        3.2371740347
  N         7.9029541775        2.8801496176        1.7785453236
  H         7.7898430827        3.9007646930        1.5960717187
  H         7.1309172649        2.4164041136        1.2538150861
  H         8.7912873044        2.6001192042        1.3313117597
  H         7.0652701868        3.1226210776        3.6867796647
  H         8.8161169294        2.8073802570        3.6900697808
  H         7.6393997694        1.4529520195        3.3504109911
 Pb        -0.3033619974        5.4347004792       -0.1790027183
 Br         2.4908096149        5.4822303467       -0.2185682591
 Br        -0.4433253979        8.1929093651       -0.1085896466
 Br        -0.3454956215        5.3693000698        2.6235576694
  C         2.4971168124        7.7994130153        3.1197227866
  N         2.4997289330        8.2989901699        1.7097516526
  H         2.5365192982        9.3330217335        1.6155173690
  H         1.6540516943        7.9788558737        1.2060865088
  H         3.3272241847        7.9310804715        1.1998461304
  H         1.6220327978        8.1990657330        3.6371496244
  H         3.4171362215        8.1325337122        3.6070546346
  H         2.4627328822        6.7045864217        3.0818521099
 Pb         5.2884053235        5.3539662757       -0.1694676894
 Br         8.0608766197        5.3362945439       -0.2330357075
 Br         5.2101610912        8.1973294310       -0.1283542459
 Br         5.2901476570        5.3208180055        2.5912778881
  C         7.8717631397        7.8196428225        3.1640970325
  N         7.8710699507        8.2719690839        1.7351217498
  H         7.7399755440        9.2958131112        1.6076851308
  H         7.0951980150        7.8172150122        1.2120836408
  H         8.7508676051        8.0111637542        1.2533002289
  H         7.0704768695        8.3651751600        3.6768215674
  H         8.8339812336        8.0569013368        3.6201368322
  H         7.6686743046        6.7386616393        3.1972040605
 Pb        -0.2517385776       -0.3275240701        5.5007372406
 Br         2.5821979872       -0.2683277522        5.3087451060
 Br        -0.1754023200        2.5252900653        5.4112421608
 Br        -0.2249827566       -0.2438213984        8.1770515711
  C         2.5526123586        2.3882239166        8.5594029358
  N         2.5284273490        2.9553866254        7.1759805751
  H         2.5462419913        3.9884232177        7.1275217110
  H         1.6737810656        2.6569320582        6.6652895138
  H         3.3582153438        2.6345527325        6.6366822614
  H         1.6523624585        2.7129038176        9.0851243349
  H         3.4378184934        2.7739844178        9.0722622490
  H         2.5885194771        1.2939335381        8.4753185641
 Pb         5.3380793053       -0.2998751952        5.4525860939
 Br         8.0892852382       -0.1978751855        5.4364406711
 Br         5.2690622451        2.5295881257        5.4737466139
 Br         5.2616676576       -0.3152491548        8.1947130725
  C         7.8667215085        2.3533236826        8.5986530808
  N         7.9584673211        2.8615742312        7.1947619193
  H         7.8041462349        3.8858745843        7.1033848812
  H         7.2047883661        2.4337186721        6.6163439528
  H         8.8672311048        2.6573918305        6.7489157333
  H         7.0596695712        2.9119828238        9.0897135032
  H         8.8110842936        2.5456358104        9.1077276920
  H         7.6235934189        1.2806048772        8.5770610917
 Pb        -0.3364959925        5.2926240253        5.3941473520
 Br         2.5270929325        5.3876746266        5.2207582295
 Br        -0.4238877831        8.0840050691        5.4376815258
 Br        -0.2761818073        5.3217975658        8.2553681429
  C         2.5074714435        7.6512513116        8.4929396810
  N         2.4957449107        8.2738891212        7.1281366746
  H         2.5016977787        9.3096284874        7.1028155346
  H         1.6438677661        7.9747893760        6.6182773137
  H         3.3240942142        7.9510792091        6.5905730046
  H         1.6203383566        7.9512333148        9.0511101723
  H         3.4190276059        7.9492928228        9.0171552149
  H         2.5074028120        6.5656686136        8.3454881767
 Pb         5.2944935991        5.3264578206        5.4126951214
 Br         8.0371652555        5.3429987788        5.4337186916
 Br         5.2606161144        8.0813048023        5.2953823753
 Br         5.2424046356        5.3844391154        8.1464404355
  C         7.8855594306        7.6786489294        8.5388347206
  N         7.9020398537        8.2813909884        7.1671169626
  H         7.7406932107        9.3054318171        7.1222576927
  H         7.1444958114        7.8545832572        6.5956220395
  H         8.7996606630        8.0878490616        6.6837856361
  H         7.0447690372        8.1043123710        9.0935286855
  H         8.8306121256        7.8877242537        9.0419555205
  H         7.7479018901        6.5965753120        8.4264880141
      96
 i =       33, E =      -805.3951268188
 Pb        -0.1622169800       -0.1683807236       -0.0104299444
 Br         2.4651367439       -0.2017699516       -0.1481677418
 Br        -0.1540261696        2.5683255375       -0.1150121040
 Br        -0.3348305540       -0.2470633726        2.7179436558
  C         2.5872379199        2.5502816642        3.1805154340
  N         2.5844931093        2.9338386623        1.7215495607
  H         2.6053447488        3.9607015943        1.6292407072
  H         1.7219091047        2.5778441255        1.2539770788
  H         3.4403338647        2.5639524561        1.2587646640
  H         1.6837911759        2.9325979729        3.6568543358
  H         3.4579885999        2.9480231789        3.6946681902
  H         2.5922350399        1.4506967235        3.2646578900
 Pb         5.2916524769       -0.2849861947       -0.0826471694
 Br         8.1917024799       -0.1666156909       -0.1584474926
 Br         5.3532170334        2.5950301082       -0.2254505551
 Br         5.3509408620       -0.1712828721        2.6243200429
  C         7.8876465916        2.5573929931        3.2418374063
  N         7.9420531473        2.8675597552        1.7600628442
  H         7.8236818264        3.8840270418        1.6193239113
  H         7.1451234612        2.4021498269        1.2766260003
  H         8.8489359408        2.5759522342        1.3420114993
  H         7.0962536118        3.1075081023        3.7198667060
  H         8.8428105989        2.8069942202        3.7119828227
  H         7.6773291132        1.4866009457        3.3892802024
 Pb        -0.3402096091        5.3762560111       -0.0760775738
 Br         2.4839163152        5.4739573836       -0.2062443921
 Br        -0.4621405245        8.2045985065       -0.1289279703
 Br        -0.3872171832        5.3661575901        2.6570546004
  C         2.5047026618        7.8099042389        3.1194009087
  N         2.5013984482        8.2850979373        1.6944720049
  H         2.5481319523        9.3166954925        1.6383733591
  H         1.6408018029        7.9535027359        1.2173878150
  H         3.3505802084        7.9105337770        1.2158203279
  H         1.6353609780        8.1918478161        3.6596825816
  H         3.4200933162        8.1217653812        3.6304673878
  H         2.4676940531        6.7133878031        3.1174229347
 Pb         5.3792036179        5.4594278321       -0.2141085870
 Br         8.1036350473        5.3137892046       -0.2068836254
 Br         5.2279836806        8.0717152671       -0.1225315738
 Br         5.2921389133        5.2933817259        2.6214577224
  C         7.8919303727        7.8379022505        3.1689633518
  N         7.9081210468        8.2494391127        1.7177456467
  H         7.7722540506        9.2702461407        1.6368289859
  H         7.1070559652        7.7963521307        1.2303697496
  H         8.8069618716        7.9876991804        1.2617761697
  H         7.1067419562        8.3608980457        3.7115106681
  H         8.8639402650        8.0403780964        3.6364668412
  H         7.7026668898        6.7582870297        3.2348536490
 Pb        -0.2045341914       -0.2732514884        5.3465872304
 Br         2.5644264818       -0.2902906256        5.3711455724
 Br        -0.1763016652        2.4514255494        5.4465084675
 Br        -0.2356176446       -0.2417891887        8.3758685018
  C         2.5677739203        2.4018556083        8.6194519980
  N         2.5310962904        2.9487838779        7.2239851971
  H         2.5567912547        3.9812304227        7.1908090944
  H         1.6701831676        2.6484286723        6.7208676477
  H         3.3768063345        2.6313929332        6.7003749035
  H         1.6609421170        2.7077929662        9.1506031158
  H         3.4493110953        2.7750743623        9.1458221056
  H         2.6012461720        1.3077952609        8.5517723349
 Pb         5.3562723177       -0.2365491771        5.4666988331
 Br         8.1392052843       -0.1994476217        5.4911794373
 Br         5.2995758362        2.4927951001        5.5295782734
 Br         5.2677340336       -0.3196373560        8.2635689066
  C         7.8945085205        2.3725949670        8.6539539726
  N         7.9935158715        2.8500361870        7.2326974050
  H         7.8415147405        3.8712581281        7.1744109238
  H         7.2225851756        2.4265878835        6.6769383768
  H         8.9204076896        2.6421543468        6.8100586623
  H         7.0945784517        2.9035522732        9.1628313880
  H         8.8460311664        2.5286120837        9.1790637530
  H         7.6544106284        1.3021044328        8.6584965416
 Pb        -0.1775973943        5.3437874205        5.5161783927
 Br         2.4197814399        5.3613660319        5.2814014480
 Br        -0.4292174176        8.0461075489        5.4673592055
 Br        -0.2739251783        5.3018043002        8.0976869841
  C         2.5229205056        7.6520322058        8.5447520438
  N         2.4918319320        8.2556998572        7.1675326222
  H         2.5148352900        9.2898990843        7.1730951694
  H         1.6359461155        7.9544492376        6.6632716185
  H         3.3421466336        7.9373906822        6.6548362549
  H         1.6298932435        7.9343799423        9.1100308064
  H         3.4304198530        7.9299561158        9.0910539843
  H         2.5133727891        6.5661580433        8.4154184933
 Pb         5.2054731885        5.2860672171        5.4580765860
 Br         8.1665918832        5.3214002974        5.4720704188
 Br         5.2850628879        8.0759271545        5.3129744692
 Br         5.2396113237        5.3565260699        8.1876973097
  C         7.9158870405        7.6847027289        8.5941279409
  N         7.9234490999        8.2577929670        7.2062077647
  H         7.7744901749        9.2801032024        7.1977519763
  H         7.1505166174        7.8447739241        6.6538891555
  H         8.8479817331        8.0762657321        6.7482009779
  H         7.0800662930        8.0867763094        9.1710185982
  H         8.8663823065        7.8656407040        9.1106399319
  H         7.7818516383        6.6026521527        8.5020720681
      96
 i =       34, E =      -805.5145216817
 Pb        -0.2188631202       -0.1470137131       -0.0331175586
 Br         2.5448913414       -0.2147006585       -0.1539131670
 Br        -0.1501248249        2.6038096316       -0.1123094872
 Br        -0.3288081641       -0.2467048748        2.6658455351
  C         2.5867534275        2.5413126765        3.1939856889
  N         2.5946915634        2.9310608319        1.7359950374
  H         2.6053363022        3.9580083580        1.6114033876
  H         1.7337351917        2.5793582061        1.2567027235
  H         3.4401206381        2.5617163782        1.2517260169
  H         1.6772069381        2.9407439664        3.6568941775
  H         3.4667058054        2.9603079822        3.6886682730
  H         2.5932615587        1.4446415192        3.2674857801
 Pb         5.3322286073       -0.2054242421       -0.1052334624
 Br         8.1357088806       -0.1777650174       -0.1651836238
 Br         5.3581668265        2.5443883665       -0.2297297610
 Br         5.3648099088       -0.1751210935        2.6784469823
  C         7.8987263148        2.5469383623        3.2565122872
  N         7.9488333833        2.8638015539        1.7758336486
  H         7.8324137783        3.8796295012        1.6054093419
  H         7.1608078145        2.3990660953        1.2721908652
  H         8.8514091733        2.5764586413        1.3437637441
  H         7.1000251362        3.1262272922        3.7151036622
  H         8.8608846576        2.8121360699        3.7127398817
  H         7.6818404265        1.4795961489        3.3916456473
 Pb        -0.2793983386        5.3739735347       -0.1051325733
 Br         2.4651794233        5.4755356780       -0.2099472788
 Br        -0.4737232317        8.1588765417       -0.1298003872
 Br        -0.3798223373        5.3714363970        2.6951978158
  C         2.5039866333        7.8029536611        3.1313611204
  N         2.5054984857        8.2802667985        1.7049540987
  H         2.5466718603        9.3116086578        1.6264347870
  H         1.6470747299        7.9536140933        1.2156046273
  H         3.3474051135        7.9077815878        1.2106393685
  H         1.6284994340        8.1982756062        3.6591271737
  H         3.4284727875        8.1258872857        3.6278023124
  H         2.4670163678        6.7084925269        3.1167310628
 Pb         5.3072069923        5.3172241666       -0.1611175394
 Br         8.1473162681        5.3152154381       -0.2278440931
 Br         5.2261710485        8.1786344753       -0.1288078704
 Br         5.3091412260        5.2990870078        2.6120946464
  C         7.9058149595        7.8292986849        3.1806389221
  N         7.9160925121        8.2460948140        1.7297479852
  H         7.7811224962        9.2667584568        1.6212461220
  H         7.1233479392        7.7924708178        1.2272656567
  H         8.8120892913        7.9855009369        1.2622105055
  H         7.1142948841        8.3728170532        3.7064238651
  H         8.8822750551        8.0446699808        3.6377535082
  H         7.7019433414        6.7522486139        3.2375128575
 Pb        -0.2236831072       -0.2987481575        5.4910024414
 Br         2.5318166399       -0.2899918703        5.3575635859
 Br        -0.1724308215        2.4887542734        5.4471760807
 Br        -0.2412210169       -0.2434908327        8.3086924527
  C         2.5679800184        2.3984628245        8.6303981811
  N         2.5369074932        2.9480760064        7.2330808941
  H         2.5577595388        3.9790266830        7.1908666738
  H         1.6738023618        2.6476414501        6.7256643106
  H         3.3792618069        2.6287397322        6.7010001918
  H         1.6574186837        2.7101766997        9.1584391605
  H         3.4545535939        2.7804402950        9.1505120749
  H         2.6058274353        1.3052581277        8.5589535648
 Pb         5.3597046516       -0.2717317601        5.4575423267
 Br         8.1990852805       -0.2001913463        5.4838482653
 Br         5.3007609015        2.4945778885        5.5353119663
 Br         5.2781644944       -0.3330739991        8.2445405009
  C         7.9061154427        2.3642838551        8.6689990516
  N         8.0061393726        2.8467192953        7.2472427564
  H         7.8525217898        3.8676365064        7.1676965196
  H         7.2403434511        2.4206613818        6.6793476183
  H         8.9297442612        2.6413039137        6.8129389192
  H         7.1019318925        2.9155959042        9.1656566794
  H         8.8621820970        2.5298045737        9.1855579085
  H         7.6554737591        1.2960790609        8.6651027181
 Pb        -0.2848206688        5.2493204953        5.3793265420
 Br         2.5147989593        5.3723808303        5.2682294601
 Br        -0.4362355397        8.1100130487        5.4672677425
 Br        -0.2880148899        5.3044487572        8.2309291396
  C         2.5206685173        7.6431971128        8.5558141215
  N         2.5009180798        8.2505977425        7.1775472834
  H         2.5142168804        9.2846395833        7.1679766995
  H         1.6418563496        7.9539905764        6.6689305074
  H         3.3455009232        7.9341953710        6.6510739060
  H         1.6244607764        7.9331385603        9.1172325435
  H         3.4353925977        7.9300736993        9.0911980055
  H         2.5153884659        6.5587223435        8.4159217230
 Pb         5.2660599724        5.2861709412        5.3906702657
 Br         8.1374063853        5.3232206254        5.4794313256
 Br         5.2869121606        8.0903633893        5.3134858069
 Br         5.2485855300        5.3688738026        8.2066328102
  C         7.9246545999        7.6748101451        8.6075002606
  N         7.9341700353        8.2562314922        7.2204142540
  H         7.7798443493        9.2781730391        7.1942411918
  H         7.1660619131        7.8393200985        6.6558593460
  H         8.8524586097        8.0743902983        6.7487123375
  H         7.0854284815        8.0909769488        9.1760150381
  H         8.8819915752        7.8624862174        9.1142533005
  H         7.7855531039        6.5944858027        8.5045836745
      96
 i =       35, E =      -805.3409878218
 Pb        -0.4212956125       -0.2745459590       -0.2498979284
 Br         2.5862061551       -0.2015790952       -0.1486844870
 Br        -0.1096306511        2.5979680081       -0.0882145879
 Br        -0.2770347974       -0.2264651741        2.8028536863
  C         2.5537892553        2.5161376726        3.1846540192
  N         2.5832051356        2.9271980313        1.7499347112
  H         2.5738993851        3.9533438650        1.5598936833
  H         1.7430692088        2.5754503992        1.2498428917
  H         3.3918040949        2.5535143805        1.2260701708
  H         1.6500250097        2.9584068942        3.6176864418
  H         3.4376986448        2.9823617390        3.6335338078
  H         2.5662813066        1.4256280249        3.2365840483
 Pb         5.3443277370       -0.1774144917       -0.1541147920
 Br         8.0600156144       -0.1790146036       -0.1667253965
 Br         5.3114138998        2.5813579413       -0.2299354178
 Br         5.3287857647       -0.1582907615        2.6496262734
  C         7.8346788972        2.5185398114        3.2455056125
  N         7.8669885926        2.8606070920        1.7892883465
  H         7.7583646033        3.8750624520        1.5534912170
  H         7.1125741127        2.3869518410        1.2497413773
  H         8.7447735214        2.5726714299        1.3345764859
  H         7.0336682937        3.1605134632        3.6595609252
  H         8.7877262525        2.8268889219        3.6757446842
  H         7.5943433487        1.4569430450        3.3621066270
 Pb        -0.2774121965        5.4225776912       -0.1459532694
 Br         2.5622833866        5.4656358645       -0.2169629273
 Br        -0.4708152167        8.2369000739       -0.1179992069
 Br        -0.3426473130        5.3614497032        2.5103875660
  C         2.4745200478        7.7801029675        3.1196339516
  N         2.4834147224        8.2660485731        1.7083695187
  H         2.5149202557        9.2964893243        1.5797463644
  H         1.6433193546        7.9506224908        1.1972403563
  H         3.2992551419        7.8974295990        1.1862372734
  H         1.5994382454        8.2043605313        3.6173275842
  H         3.4014805761        8.1291216727        3.5833399906
  H         2.4355478161        6.6904705195        3.0794298986
 Pb         5.2018896924        5.3248241843       -0.1452716267
 Br         7.9544225869        5.2982090906       -0.2603043999
 Br         5.1725813024        8.0918826590       -0.1212951559
 Br         5.2769517913        5.2842200460        2.6064439316
  C         7.8442834604        7.8004742720        3.1681241256
  N         7.8362091581        8.2394399023        1.7398712027
  H         7.7058240925        9.2588224205        1.5663399197
  H         7.0773857604        7.7760340501        1.2030025104
  H         8.7093791091        7.9774623166        1.2495266965
  H         7.0496860557        8.3919366566        3.6525248520
  H         8.8105647529        8.0453289636        3.6036449760
  H         7.6082658842        6.7292982001        3.2079598389
 Pb        -0.2948776480       -0.2764271930        5.5432520333
 Br         2.5841936141       -0.2862209218        5.2700165788
 Br        -0.1560738900        2.5015777140        5.3714766065
 Br        -0.2286210945       -0.2401192574        8.0975770770
  C         2.5369455034        2.3847354523        8.5558679699
  N         2.5192159502        2.9458562204        7.1729624905
  H         2.5262820797        3.9744318920        7.1056071667
  H         1.6676608078        2.6427802423        6.6608261972
  H         3.3400490468        2.6201840382        6.6266498277
  H         1.6347215746        2.7150782780        9.0716521210
  H         3.4192991410        2.7929091313        9.0559943176
  H         2.5835843898        1.2938951326        8.4770388083
 Pb         5.3146912789       -0.3381930887        5.4082165116
 Br         8.0679399186       -0.1955443483        5.4196780058
 Br         5.2392786616        2.5333860075        5.4728318847
 Br         5.2410290495       -0.3414630726        8.1803847399
  C         7.8382335813        2.3401526400        8.6007665732
  N         7.9375233938        2.8401417585        7.1973470435
  H         7.7802273758        3.8605569281        7.0708028366
  H         7.1953020451        2.4051239191        6.6090804054
  H         8.8379617790        2.6348646685        6.7440334456
  H         7.0385422226        2.9413002272        9.0677618939
  H         8.7852169204        2.5330595047        9.0961589937
  H         7.5650958332        1.2772153834        8.5813422954
 Pb        -0.3866105458        5.2982918341        5.4619334505
 Br         2.5074325557        5.3727726818        5.1647865089
 Br        -0.4357825293        7.9754335599        5.4165342985
 Br        -0.2829133088        5.3000185478        8.2104775333
  C         2.4853853677        7.6167469829        8.4797761957
  N         2.4879877189        8.2412745249        7.1177850691
  H         2.4801574782        9.2738423818        7.0748639266
  H         1.6375175729        7.9459521049        6.6049659130
  H         3.3069841478        7.9210613675        6.5693064240
  H         1.5986669535        7.9255712276        9.0299931065
  H         3.4003013436        7.9241614886        8.9901597487
  H         2.4891096367        6.5354781896        8.3244268062
 Pb         5.3916035873        5.3352362343        5.3596586050
 Br         7.9336184377        5.3133380131        5.4071128030
 Br         5.2318612385        8.0417343459        5.2488496464
 Br         5.2077068380        5.3681891951        8.0851464191
  C         7.8507976869        7.6448742386        8.5352324781
  N         7.8666854981        8.2547237129        7.1693013113
  H         7.6964014022        9.2749300951        7.1017111367
  H         7.1204278409        7.8205253550        6.5869460969
  H         8.7529819800        8.0616935513        6.6722784834
  H         7.0168578262        8.0943002339        9.0815196691
  H         8.8038429195        7.8529755845        9.0194413613
  H         7.6983402780        6.5685371894        8.4156448190
      96
 i =       36, E =      -805.5235403344
 Pb        -0.2872805724       -0.1816416120       -0.1221752051
 Br         2.5546260664       -0.2017323259       -0.1549077491
 Br        -0.1102617562        2.6191346800       -0.0959634479
 Br        -0.3027338076       -0.2329487971        2.6979391033
  C         2.5670999824        2.5436118470        3.1874941351
  N         2.5853234651        2.9341004576        1.7392202594
  H         2.5864089225        3.9622893267        1.5791231331
  H         1.7369335409        2.5752386360        1.2538714938
  H         3.4121968277        2.5564494717        1.2421268848
  H         1.6648091329        2.9697002442        3.6340481152
  H         3.4451907131        2.9899670445        3.6593834885
  H         2.5766489712        1.4472663219        3.2639902781
 Pb         5.3083775248       -0.2644668984       -0.1300717693
 Br         8.0676684459       -0.1680394796       -0.1722175320
 Br         5.3278163724        2.5841001965       -0.2389889196
 Br         5.3438717350       -0.1577756617        2.6570890594
  C         7.8589403492        2.5475620490        3.2503524895
  N         7.8980940245        2.8665656411        1.7804675039
  H         7.7875950845        3.8827693738        1.5697069340
  H         7.1292478786        2.3880693863        1.2654439558
  H         8.7871131873        2.5701723661        1.3434547745
  H         7.0624213918        3.1618209942        3.6831979404
  H         8.8114814264        2.8379559903        3.6950326578
  H         7.6234105948        1.4814588394        3.3913374926
 Pb        -0.3225045095        5.4442820743       -0.1624200475
 Br         2.4917863940        5.4862777608       -0.2092188941
 Br        -0.4762550457        8.1479432288       -0.1285039788
 Br        -0.3641377197        5.3836069724        2.6213631726
  C         2.4821917076        7.8191565113        3.1219452230
  N         2.4854622835        8.2956255357        1.7015989058
  H         2.5243084507        9.3289704245        1.5947998591
  H         1.6387758585        7.9680667176        1.2048969900
  H         3.3143910139        7.9192796496        1.1989789505
  H         1.6117135626        8.2347618207        3.6353687287
  H         3.4048378257        8.1579225161        3.6017308444
  H         2.4411987429        6.7237256559        3.1058227247
 Pb         5.2834386583        5.3646264027       -0.2002822215
 Br         8.0518277029        5.3123113251       -0.2424971213
 Br         5.1959956078        8.1697999254       -0.1168574075
 Br         5.2894690585        5.2965091819        2.5925617377
  C         7.8652933131        7.8444081914        3.1736821736
  N         7.8673492816        8.2635172181        1.7319669112
  H         7.7328887001        9.2852019371        1.5863478382
  H         7.0941758753        7.7956747601        1.2159806465
  H         8.7495883163        7.9956680404        1.2565831445
  H         7.0815522340        8.4238135477        3.6773866118
  H         8.8358741877        8.0708405887        3.6187812343
  H         7.6356875676        6.7694894052        3.2351826696
 Pb        -0.2510231325       -0.3242945867        5.4432486555
 Br         2.5776668733       -0.2901261534        5.3170397531
 Br        -0.1542289105        2.5222134867        5.4067967056
 Br        -0.2319054632       -0.2350148708        8.2782162042
  C         2.5479715569        2.4022867036        8.6021649404
  N         2.5211892676        2.9542938172        7.2108342906
  H         2.5358633145        3.9872448569        7.1521163685
  H         1.6674181073        2.6484191624        6.7019693983
  H         3.3524738981        2.6296514562        6.6745776469
  H         1.6435050477        2.7245712595        9.1224969444
  H         3.4278118446        2.8051912034        9.1112884809
  H         2.5944743526        1.3068911593        8.5346592811
 Pb         5.3192341981       -0.3196440190        5.4360135973
 Br         8.0916100877       -0.1908247526        5.4585872525
 Br         5.2680049897        2.5124614650        5.5130937921
 Br         5.2518874781       -0.3409090102        8.2039299651
  C         7.8645399083        2.3606092434        8.6437006270
  N         7.9673581518        2.8452435636        7.2290646190
  H         7.8114414977        3.8679356005        7.1247103450
  H         7.2147578581        2.4095855420        6.6545799628
  H         8.8782278429        2.6366903431        6.7897669957
  H         7.0697647246        2.9479715177        9.1229074218
  H         8.8137441916        2.5341875840        9.1505386690
  H         7.5915740873        1.2945491986        8.6411106489
 Pb        -0.3024514291        5.2676720054        5.4552472782
 Br         2.4868660889        5.3868332187        5.2194657552
 Br        -0.4396862601        8.0818194655        5.4504324035
 Br        -0.2787357038        5.3162356685        8.1904900691
  C         2.4965890782        7.6489230081        8.5216105190
  N         2.4872234238        8.2680689347        7.1524500631
  H         2.4913546924        9.3040620206        7.1262607575
  H         1.6365892294        7.9662450365        6.6414399818
  H         3.3180137424        7.9468570985        6.6173888755
  H         1.6083212811        7.9513631477        9.0772177170
  H         3.4086168881        7.9471524489        9.0453791402
  H         2.4950708517        6.5628026073        8.3783336105
 Pb         5.2200839914        5.3120184342        5.3967242995
 Br         8.1063241188        5.3265461161        5.4442532648
 Br         5.2551615577        8.1017292571        5.2659197813
 Br         5.2156475922        5.3824830130        8.1720360700
  C         7.8779115072        7.6805333905        8.5778535746
  N         7.8894553116        8.2786476190        7.2021118843
  H         7.7239463984        9.3019373840        7.1569036218
  H         7.1338396043        7.8473548532        6.6324168185
  H         8.7895818802        8.0884037658        6.7193208197
  H         7.0481178265        8.1191648550        9.1391707787
  H         8.8316807195        7.8755934011        9.0717450640
  H         7.7256652373        6.5995152518        8.4726886357
      96
 i =       37, E =      -805.3372798130
 Pb        -0.1581951404       -0.1721365111        0.0968814053
 Br         2.4482816223       -0.2143032342       -0.1567681174
 Br        -0.1292758831        2.6184881449       -0.1180120679
 Br        -0.3465808303       -0.2500385448        2.6138336745
  C         2.5991107256        2.5727448481        3.1899638240
  N         2.6018573929        2.9248959083        1.7217845935
  H         2.6172009524        3.9523668365        1.6016442738
  H         1.7329928408        2.5619202898        1.2576304354
  H         3.4624354202        2.5486427184        1.2613198186
  H         1.6878341920        2.9707925039        3.6510162117
  H         3.4768517067        2.9853335840        3.6924626862
  H         2.6019418519        1.4729719304        3.2981223616
 Pb         5.3120325853       -0.1797300488       -0.1165808532
 Br         8.2391721554       -0.1653940487       -0.1760462869
 Br         5.3700070271        2.4972701111       -0.2553117565
 Br         5.3806517533       -0.1795715671        2.6576268122
  C         7.9192133628        2.5812459091        3.2531319131
  N         7.9759592973        2.8550206260        1.7598680817
  H         7.8606705212        3.8692202707        1.5956886811
  H         7.1751073242        2.3788654570        1.2846071982
  H         8.8914061023        2.5521302708        1.3513689708
  H         7.1260443487        3.1497851812        3.7168983403
  H         8.8850155767        2.8364403968        3.7140999334
  H         7.7014025921        1.5139291719        3.4248477624
 Pb        -0.2858496243        5.2499146770       -0.1458456706
 Br         2.4801380830        5.4928377702       -0.2003923760
 Br        -0.5035416224        8.3235741938       -0.1601569107
 Br        -0.3982491552        5.3862912079        2.7607112256
  C         2.5022869870        7.8364896183        3.1221466809
  N         2.5012476867        8.2899808858        1.6875988115
  H         2.5485628044        9.3229030645        1.6170030274
  H         1.6354377756        7.9512029228        1.2139564790
  H         3.3545777739        7.9061567016        1.2129027104
  H         1.6308998906        8.2383516683        3.6555482529
  H         3.4285188390        8.1557707428        3.6219123297
  H         2.4607873520        6.7373040616        3.1376475026
 Pb         5.3244511926        5.3824588435       -0.1911318946
 Br         8.1658690925        5.3092292116       -0.2287368121
 Br         5.2483554881        8.1353256417       -0.1189827943
 Br         5.3201610878        5.2867446500        2.6284722166
  C         7.9270037879        7.8689463774        3.1781799015
  N         7.9428008514        8.2490699744        1.7156262318
  H         7.8050082684        9.2701768639        1.6140338843
  H         7.1413268921        7.7842516444        1.2343752668
  H         8.8506514507        7.9806908363        1.2646515822
  H         7.1522945833        8.4257841713        3.7081870678
  H         8.9136124610        8.0658819260        3.6334610794
  H         7.7074282218        6.7932591305        3.2704667863
 Pb        -0.1765074409       -0.2514284637        5.4953039843
 Br         2.4531408762       -0.3135103248        5.3680485799
 Br        -0.1541002634        2.3517432157        5.4381183429
 Br        -0.2376259210       -0.2398971782        8.2518417845
  C         2.5754660358        2.4198389300        8.6534690192
  N         2.5360932512        2.9516771498        7.2499950403
  H         2.5596025958        3.9847723783        7.2123172909
  H         1.6697114244        2.6423076340        6.7498769382
  H         3.3900397514        2.6300680391        6.7310630513
  H         1.6578966053        2.7221803773        9.1800857402
  H         3.4589229531        2.8080902481        9.1769174303
  H         2.6220002582        1.3223423422        8.6032952284
 Pb         5.3964472607       -0.2354842934        5.4512555988
 Br         8.2498233628       -0.1987452440        5.4971400072
 Br         5.3201609453        2.4642856146        5.5620213421
 Br         5.2815194485       -0.3600091140        8.2760289077
  C         7.9339936091        2.3829729940        8.6907688230
  N         8.0429528305        2.8369528822        7.2589096978
  H         7.8885275912        3.8593028007        7.1854154347
  H         7.2674861937        2.4058195233        6.7069462715
  H         8.9793564343        2.6251116411        6.8433023272
  H         7.1398901072        2.9402280537        9.1882324301
  H         8.8970895680        2.5197853563        9.2143280491
  H         7.6611417336        1.3167022531        8.7137705011
 Pb        -0.2080657331        5.3319444593        5.3402795089
 Br         2.5310651057        5.3776424496        5.2872712672
 Br        -0.4468758915        8.1305087165        5.4776522617
 Br        -0.2662496244        5.3089243881        8.2400616762
  C         2.5249548444        7.6564941084        8.5685590599
  N         2.5007295009        8.2568906744        7.1879236650
  H         2.5174688507        9.2937997732        7.1893024234
  H         1.6390555112        7.9563960815        6.6819168628
  H         3.3570131137        7.9405451009        6.6742480677
  H         1.6243660207        7.9445799097        9.1293641398
  H         3.4402111074        7.9388089288        9.1106883306
  H         2.5140697262        6.5679228155        8.4402048976
 Pb         5.2983846186        5.2751442422        5.3988977428
 Br         8.0559083611        5.3066164798        5.4955824402
 Br         5.2977953726        8.0991108064        5.2833213229
 Br         5.2385806571        5.3774789281        8.1799564860
  C         7.9473726022        7.6926575813        8.6283580701
  N         7.9499941179        8.2624923094        7.2373247931
  H         7.7970536529        9.2863453728        7.2247770792
  H         7.1760265415        7.8446345930        6.6823306538
  H         8.8821360300        8.0866110411        6.7760995788
  H         7.1163141799        8.1121117174        9.2083531538
  H         8.9142221713        7.8634826860        9.1316900403
  H         7.7990038494        6.6096206220        8.5397415657
      96
 i =       38, E =      -805.5253811900
 Pb        -0.2320233268       -0.1258745299       -0.0850305173
 Br         2.5394068973       -0.2203791945       -0.1668670756
 Br        -0.1140421516        2.5564428659       -0.1083396550
 Br        -0.3410317098       -0.2468515966        2.7681954018
  C         2.5877460343        2.5639162759        3.1920356663
  N         2.5999975714        2.9197983517        1.7296435580
  H         2.6056585270        3.9455334248        1.5813008081
  H         1.7392990835        2.5576022947        1.2569914025
  H         3.4449364834        2.5428205217        1.2518710991
  H         1.6782422659        2.9778928598        3.6409945002
  H         3.4668592273        2.9935056515        3.6758545620
  H         2.5918544211        1.4683411840        3.2919212440
 Pb         5.3272342900       -0.2104924004       -0.1110002098
 Br         8.1450788268       -0.1640770191       -0.1765979251
 Br         5.3515136364        2.5636500416       -0.2620566579
 Br         5.3680915536       -0.1670706700        2.6629529082
  C         7.8948722286        2.5700949396        3.2569917318
  N         7.9473907276        2.8495883025        1.7704185997
  H         7.8343722518        3.8617612869        1.5748493279
  H         7.1611625591        2.3722428496        1.2780983261
  H         8.8502554073        2.5475355221        1.3489930570
  H         7.1006498121        3.1640973543        3.7001412793
  H         8.8591280781        2.8426604496        3.7046639181
  H         7.6704181262        1.5076025243        3.4183233986
 Pb        -0.2663372835        5.3610574636       -0.1089485918
 Br         2.4813350086        5.4834454553       -0.2061385893
 Br        -0.5090389649        8.2313405356       -0.1613145195
 Br        -0.3927757320        5.3751426077        2.6241265603
  C         2.4901213107        7.8248007614        3.1227823496
  N         2.4928007398        8.2798633313        1.6919873291
  H         2.5348618766        9.3104992474        1.5988133718
  H         1.6350724531        7.9463598552        1.2076261055
  H         3.3343590352        7.8975400606        1.2044197192
  H         1.6185290987        8.2367955166        3.6439706881
  H         3.4182251692        8.1540297187        3.6083950568
  H         2.4472239386        6.7293146128        3.1285651018
 Pb         5.2861289915        5.3142117421       -0.1541929840
 Br         8.1079800477        5.2989227131       -0.2484280613
 Br         5.2269811617        8.1486803069       -0.1191236612
 Br         5.3133329325        5.2801065148        2.6045108267
  C         7.9048963062        7.8560481008        3.1789262203
  N         7.9155402769        8.2402714715        1.7217310978
  H         7.7792498669        9.2587334360        1.5925726447
  H         7.1266925040        7.7729303935        1.2270890119
  H         8.8130209601        7.9723865885        1.2599940368
  H         7.1301792534        8.4320901394        3.6927956819
  H         8.8886538831        8.0617640898        3.6246910885
  H         7.6722098409        6.7850536000        3.2645981717
 Pb        -0.2528972500       -0.3424891529        5.4850528607
 Br         2.5437595688       -0.3096936300        5.3378245129
 Br        -0.1414499471        2.5139044950        5.4101310323
 Br        -0.2319214451       -0.2414868738        8.2432804146
  C         2.5640947922        2.4149481724        8.6384724332
  N         2.5310237102        2.9480633685        7.2377952995
  H         2.5469449093        3.9788354159        7.1893922359
  H         1.6684180355        2.6396335832        6.7352705179
  H         3.3755194092        2.6257710207        6.7111183384
  H         1.6497049219        2.7248445012        9.1597831884
  H         3.4454993064        2.8136895042        9.1539959808
  H         2.6156554272        1.3200779180        8.5849506847
 Pb         5.3712677215       -0.2820276353        5.4519737271
 Br         8.1908456298       -0.1947978426        5.4788437673
 Br         5.2996419328        2.4877900469        5.5484653404
 Br         5.2658378245       -0.3647480205        8.2121458668
  C         7.9098211645        2.3724986268        8.6790942172
  N         8.0191358383        2.8300619064        7.2517240985
  H         7.8658103337        3.8507564498        7.1575355947
  H         7.2545789840        2.3968933410        6.6890074006
  H         8.9456075500        2.6199614755        6.8267586801
  H         7.1185868952        2.9510535705        9.1639674367
  H         8.8695870731        2.5212099945        9.1926717400
  H         7.6274097858        1.3107696567        8.6955781084
 Pb        -0.2823205312        5.2854157389        5.4331883540
 Br         2.4807124660        5.3822787251        5.2564122774
 Br        -0.4450484417        8.0759542245        5.4644108242
 Br        -0.2612569971        5.3001870707        8.2096383362
  C         2.5122780834        7.6426836756        8.5515630523
  N         2.4971476768        8.2467563522        7.1746357320
  H         2.5052494192        9.2814710362        7.1641656487
  H         1.6383756501        7.9484271769        6.6667014468
  H         3.3432958681        7.9309699691        6.6511320366
  H         1.6147702834        7.9362790394        9.1084356270
  H         3.4269201139        7.9318709081        9.0850125061
  H         2.5038026504        6.5568967289        8.4168045304
 Pb         5.2971701649        5.2805791463        5.3785796913
 Br         8.1091597283        5.3059228725        5.4739507445
 Br         5.2801642416        8.0745589105        5.2659151395
 Br         5.2255963749        5.3818384720        8.1591918267
  C         7.9202746591        7.6771471568        8.6138675894
  N         7.9248028666        8.2561431639        7.2288692681
  H         7.7663726942        9.2777709383        7.1994137241
  H         7.1599367837        7.8337057290        6.6651084184
  H         8.8439530748        8.0771493626        6.7563601273
  H         7.0924212314        8.1091817045        9.1863455265
  H         8.8861921984        7.8534856705        9.1082785957
  H         7.7662538547        6.5974457896        8.5185096624
      96
 i =       39, E =      -805.2842137883
 Pb        -0.3760299192       -0.3123258919       -0.1793837666
 Br         2.5733959482       -0.2053941880       -0.1643127057
 Br        -0.0654527276        2.7595598290       -0.0783147225
 Br        -0.2970768735       -0.2218545243        2.5326287234
  C         2.5494094999        2.5433788899        3.1769326384
  N         2.5800304467        2.9149644324        1.7356504347
  H         2.5672362470        3.9373047950        1.5337676106
  H         1.7436681946        2.5527097217        1.2466338057
  H         3.3872888615        2.5302614201        1.2267833842
  H         1.6518490273        2.9934839743        3.6019429527
  H         3.4245954429        3.0137894265        3.6243674372
  H         2.5579541773        1.4551222154        3.2620840366
 Pb         5.3354103479       -0.2681690822       -0.1776865509
 Br         7.9718194557       -0.1490529116       -0.1814278078
 Br         5.2812383639        2.5537754367       -0.2575068902
 Br         5.3158197104       -0.1335602042        2.5964744390
  C         7.8071553016        2.5431608319        3.2427196265
  N         7.8406081530        2.8458018379        1.7815771286
  H         7.7358945517        3.8552547164        1.5193066703
  H         7.0916590153        2.3586626609        1.2557856588
  H         8.7130357636        2.5396456476        1.3391061549
  H         7.0138010758        3.1943254925        3.6426987052
  H         8.7535783025        2.8583715031        3.6695182480
  H         7.5564170396        1.4878370191        3.3901774803
 Pb        -0.3603041912        5.5603361705       -0.2344943761
 Br         2.4999105183        5.4709558579       -0.2006074586
 Br        -0.4893110873        7.9992602958       -0.1432629889
 Br        -0.3515350918        5.3618385256        2.6253697013
  C         2.4532758159        7.8037708365        3.1059784553
  N         2.4599934794        8.2648100426        1.6898062323
  H         2.4929435586        9.2927403021        1.5511248812
  H         1.6237189857        7.9422060900        1.1865972609
  H         3.2750982597        7.8867063817        1.1802450314
  H         1.5885905991        8.2396516745        3.6020875137
  H         3.3757332788        8.1566684016        3.5652030948
  H         2.4064918398        6.7148331013        3.0908737956
 Pb         5.2529421388        5.4118812477       -0.2446315980
 Br         7.9497516402        5.2719522937       -0.2669707841
 Br         5.1543237715        8.0976392275       -0.0991743998
 Br         5.2658805063        5.2537607420        2.5532792710
  C         7.8171996379        7.8307152754        3.1629159453
  N         7.8132924567        8.2312535275        1.7265630736
  H         7.6787731482        9.2466808079        1.5371248418
  H         7.0573648682        7.7560851044        1.2009405090
  H         8.6812383973        7.9598964102        1.2433498179
  H         7.0456414051        8.4482611794        3.6400800069
  H         8.7847335654        8.0600782706        3.5917414725
  H         7.5557111520        6.7680426233        3.2348139101
 Pb        -0.2170033960       -0.2330969930        5.4777457165
 Br         2.6284011793       -0.3125117145        5.2557437445
 Br        -0.1295445058        2.4665380887        5.3480124499
 Br        -0.2290220844       -0.2321756407        8.3025010562
  C         2.5248438009        2.4015715023        8.5594272612
  N         2.5030553694        2.9442880877        7.1726969671
  H         2.5072924051        3.9725275759        7.0957281686
  H         1.6571909752        2.6338728603        6.6634665648
  H         3.3227845976        2.6202405007        6.6314345913
  H         1.6253188428        2.7317354594        9.0695329991
  H         3.3955241039        2.8264820963        9.0567913713
  H         2.5852005921        1.3109598751        8.5008016755
 Pb         5.2779542380       -0.3569460206        5.3676519612
 Br         7.9301783132       -0.1894395358        5.4268720107
 Br         5.2341076992        2.5492516502        5.4891471708
 Br         5.2122917543       -0.3659971012        8.2138969632
  C         7.8150733272        2.3486390178        8.6057110041
  N         7.9237034494        2.8185407667        7.1950522130
  H         7.7699923485        3.8371679651        7.0598628935
  H         7.1856534497        2.3773311783        6.6140320032
  H         8.8231439561        2.6107755517        6.7529302148
  H         7.0349024450        2.9776995075        9.0634959752
  H         8.7602835540        2.5215856039        9.0995894792
  H         7.5138245121        1.2951008479        8.6076342964
 Pb        -0.3587582390        5.2776165414        5.4265236987
 Br         2.4845621992        5.3846958841        5.1627494742
 Br        -0.4577453722        7.9582911514        5.4277747951
 Br        -0.2525634601        5.2900351544        8.1337978419
  C         2.4695424779        7.6177919021        8.4698926062
  N         2.4720203280        8.2375948252        7.1085359495
  H         2.4646746116        9.2690705172        7.0670555850
  H         1.6294763457        7.9344228013        6.5965101713
  H         3.2904484483        7.9190072879        6.5660096227
  H         1.5871676933        7.9272794960        9.0193780796
  H         3.3779127251        7.9220572362        8.9836694503
  H         2.4696654005        6.5365013654        8.3228976805
 Pb         5.2193835545        5.3081294868        5.3751224930
 Br         8.0120043945        5.3004586224        5.3997684051
 Br         5.2170289705        8.0261650236        5.1998579583
 Br         5.1747132367        5.3775508923        8.1440121713
  C         7.8205432500        7.6496123504        8.5344530733
  N         7.8322713674        8.2546065637        7.1691379488
  H         7.6584909335        9.2725477215        7.1048890540
  H         7.0896447520        7.8145481987        6.5936015241
  H         8.7151826054        8.0624629554        6.6759755031
  H         7.0040123892        8.1101625870        9.0905276473
  H         8.7747003342        7.8403984412        9.0129089525
  H         7.6515905445        6.5754276110        8.4262871029
      96
 i =       40, E =      -805.5329684772
 Pb        -0.2956107809       -0.2244378353       -0.0759828450
 Br         2.5196099266       -0.2238905555       -0.1663504237
 Br        -0.0788620922        2.6523601502       -0.0871839303
 Br        -0.3171021521       -0.2355036831        2.6780215743
  C         2.5703151389        2.5752529227        3.1903893236
  N         2.5911636955        2.9292566541        1.7327704220
  H         2.5883441741        3.9586318660        1.5520563736
  H         1.7439598288        2.5615589765        1.2524307939
  H         3.4181370762        2.5420462710        1.2428511110
  H         1.6682474806        3.0145953124        3.6253543043
  H         3.4457533797        3.0325384972        3.6571665563
  H         2.5750194564        1.4774376406        3.2950887199
 Pb         5.2906078363       -0.2715881804       -0.1445497582
 Br         8.1078002493       -0.1524222423       -0.1828322904
 Br         5.3120635071        2.5580875156       -0.2710821268
 Br         5.3467114518       -0.1447903126        2.6666202453
  C         7.8522134407        2.5775594996        3.2561938714
  N         7.8928104853        2.8588978451        1.7774570108
  H         7.7875663349        3.8743346311        1.5400663610
  H         7.1260018086        2.3687871070        1.2712808587
  H         8.7809605134        2.5460948183        1.3495207433
  H         7.0589853583        3.2077605820        3.6745894903
  H         8.8039451473        2.8779022307        3.6956394057
  H         7.6079546810        1.5138299080        3.4239423408
 Pb        -0.3422830452        5.4102278998       -0.2048132993
 Br         2.4914603963        5.5140359361       -0.2002415557
 Br        -0.5134397771        8.2713498776       -0.1491985013
 Br        -0.3777270606        5.4096481492        2.6276580083
  C         2.4675423925        7.8644560001        3.1178148338
  N         2.4699058218        8.3191828341        1.6894014145
  H         2.5087328260        9.3544313431        1.5683498465
  H         1.6245243437        7.9861323610        1.1961488277
  H         3.2989445523        7.9324073272        1.1937514689
  H         1.6022833287        8.2967791395        3.6270598224
  H         3.3917289576        8.2116679266        3.5900347345
  H         2.4201438371        6.7655846697        3.1229927908
 Pb         5.2752587980        5.4021941019       -0.2248625194
 Br         8.0419479228        5.3083996792       -0.2633148354
 Br         5.1951198915        8.1941708615       -0.1016964232
 Br         5.2931891267        5.2885619923        2.6013326719
  C         7.8615956501        7.8955469589        3.1769360423
  N         7.8637454137        8.2800490603        1.7245106149
  H         7.7283318258        9.3026376542        1.5590735652
  H         7.0932329935        7.8006783506        1.2161191675
  H         8.7461203165        8.0036430233        1.2538224985
  H         7.0950073262        8.5061196396        3.6706088931
  H         8.8376677178        8.1113250660        3.6142878597
  H         7.6046221062        6.8248226824        3.2687273815
 Pb        -0.2293249506       -0.2908266417        5.4608573263
 Br         2.5583741827       -0.3201003955        5.3111958343
 Br        -0.1299094239        2.5056585676        5.3893511198
 Br        -0.2221316514       -0.2339492719        8.2264348089
  C         2.5431202257        2.4264445527        8.6225828238
  N         2.5133073668        2.9627057912        7.2243033070
  H         2.5239706364        3.9983226607        7.1568291173
  H         1.6608523520        2.6476510743        6.7176246028
  H         3.3461487726        2.6384808161        6.6904018109
  H         1.6365355042        2.7498716265        9.1382301324
  H         3.4158726961        2.8476830475        9.1298400909
  H         2.6041319027        1.3270818428        8.5735932893
 Pb         5.2995604716       -0.3281795356        5.4117638807
 Br         8.1024495954       -0.1846057234        5.4793457672
 Br         5.2731414924        2.4968377907        5.5395265967
 Br         5.2343341390       -0.3793136028        8.1862755327
  C         7.8629089406        2.3755378155        8.6674906710
  N         7.9744356077        2.8323946593        7.2424711898
  H         7.8223852860        3.8580522538        7.1237389577
  H         7.2239952578        2.3892491323        6.6707618690
  H         8.8876765400        2.6206239821        6.8108683473
  H         7.0828528246        2.9935227558        9.1366282674
  H         8.8159804727        2.5322379597        9.1716828685
  H         7.5612752016        1.3146049753        8.6830364307
 Pb        -0.2965682864        5.2509238772        5.4416582329
 Br         2.4951485642        5.4173877339        5.2267210515
 Br        -0.4639329635        8.1098704624        5.4685170647
 Br        -0.2484211630        5.3199813592        8.1889403997
  C         2.4876287341        7.6720915718        8.5309837603
  N         2.4813222525        8.2882641416        7.1592217196
  H         2.4825248443        9.3275167198        7.1324274766
  H         1.6336482195        7.9815622402        6.6464679679
  H         3.3137450520        7.9694230271        6.6255282354
  H         1.5992494489        7.9794649304        9.0848323408
  H         3.3983048667        7.9711957868        9.0562454639
  H         2.4838220795        6.5818534821        8.3927459054
 Pb         5.2288829086        5.3149998447        5.4095298803
 Br         8.0415263323        5.3283322448        5.4481062614
 Br         5.2500771476        8.1327334728        5.2265035653
 Br         5.1949359646        5.4129261472        8.1346783189
  C         7.8676951282        7.7068148215        8.5965842568
  N         7.8755308873        8.3020907068        7.2182403239
  H         7.7084138924        9.3276961174        7.1724463935
  H         7.1223431775        7.8638811522        6.6494656242
  H         8.7762141733        8.1156445556        6.7346028957
  H         7.0514032056        8.1622126926        9.1664997220
  H         8.8287402483        7.8882497698        9.0812699456
  H         7.7011957986        6.6238762180        8.4991121660
      96
 i =       41, E =      -805.3100543684
 Pb        -0.1127395464       -0.0262606548       -0.0998012589
 Br         2.5473019540       -0.2415401229       -0.1397266293
 Br        -0.0995510344        2.5251665422       -0.1009499966
 Br        -0.3539951561       -0.2545677223        2.8021821261
  C         2.5995961934        2.5811030156        3.2008575255
  N         2.6028522739        2.8873983440        1.7210115555
  H         2.6165679793        3.9034484125        1.5810818411
  H         1.7357522800        2.5191762198        1.2624322728
  H         3.4628234676        2.5095168434        1.2672888057
  H         1.6878710091        2.9877772512        3.6450864558
  H         3.4711404449        2.9956268263        3.6952791175
  H         2.5944003703        1.4934059282        3.3336099355
 Pb         5.3368667151       -0.1328046854       -0.1165923180
 Br         8.0357962831       -0.1573948591       -0.1752788071
 Br         5.3365945793        2.5934813945       -0.2960491780
 Br         5.3578024003       -0.1675114202        2.5523299396
  C         7.8864788782        2.5933112605        3.2627495409
  N         7.9514371822        2.8157403426        1.7546731328
  H         7.8420906726        3.8159061297        1.5796024521
  H         7.1477633657        2.3377202731        1.2961266627
  H         8.8675661138        2.4995535176        1.3604407004
  H         7.1017689936        3.1574887289        3.7156126574
  H         8.8542416684        2.8479635381        3.7178480707
  H         7.6761319680        1.5411551651        3.4589538712
 Pb        -0.1939622883        5.3437854734       -0.0055482783
 Br         2.4731372242        5.4685760313       -0.1960213191
 Br        -0.5495355289        8.1079590698       -0.1858258348
 Br        -0.4275946470        5.3373208533        2.6260693294
  C         2.4797537121        7.8072245107        3.1212134715
  N         2.4795739925        8.2302654445        1.6761642065
  H         2.5283938915        9.2518658556        1.5998099388
  H         1.6146670185        7.8870126346        1.2092321571
  H         3.3318823283        7.8395985249        1.2112284344
  H         1.6147869720        8.2166465594        3.6516851147
  H         3.4071499516        8.1259294780        3.6134178834
  H         2.4340040007        6.7174682003        3.1607922734
 Pb         5.2264735597        5.2012928480       -0.1258440274
 Br         8.1187018749        5.2505798758       -0.2636198701
 Br         5.2323163064        8.0500200235       -0.1016772295
 Br         5.3071335677        5.2303773972        2.5604230476
  C         7.8977908553        7.8465903298        3.1865969848
  N         7.9197792120        8.1814194424        1.7087707428
  H         7.7842205800        9.1887043772        1.5953850797
  H         7.1179374995        7.7081203941        1.2430883290
  H         8.8285744366        7.9060891387        1.2661246984
  H         7.1447448403        8.4262684738        3.7098283552
  H         8.8931617719        8.0243887366        3.6302419949
  H         7.6593182275        6.7882394061        3.3085096487
 Pb        -0.2483091925       -0.3833085094        5.4886016228
 Br         2.4448501512       -0.3273111186        5.3604709831
 Br        -0.1163030920        2.3982145238        5.4097037895
 Br        -0.2160828766       -0.2243796964        8.2935243570
  C         2.5673694806        2.4259809067        8.6852179279
  N         2.5272628180        2.9313826548        7.2714163901
  H         2.5402076903        3.9544059563        7.2325591326
  H         1.6617823207        2.6126607501        6.7801822246
  H         3.3815018555        2.6094095200        6.7583603639
  H         1.6464143746        2.7193228318        9.2076114537
  H         3.4409611475        2.8258968551        9.2083783034
  H         2.6269939435        1.3374446937        8.6565340633
 Pb         5.4490017238       -0.2597730849        5.5162108150
 Br         8.2349558511       -0.1857440144        5.5167324018
 Br         5.2895573307        2.4856274389        5.6033667717
 Br         5.2386644807       -0.3959826895        8.2931924236
  C         7.9098096570        2.3804590742        8.7254287467
  N         8.0266129516        2.7963419044        7.2807250226
  H         7.8810239759        3.8091523437        7.1957240095
  H         7.2535064133        2.3644815547        6.7345180960
  H         8.9652210109        2.5782035611        6.8782149329
  H         7.1334488119        2.9492900957        9.2160549157
  H         8.8765982687        2.4950202497        9.2471286956
  H         7.6114594025        1.3314667919        8.7744168847
 Pb        -0.2656315140        5.4032966414        5.3276988029
 Br         2.4715870424        5.3324684277        5.2938619620
 Br        -0.4517134626        8.0324777036        5.4988090783
 Br        -0.2489036434        5.2322553906        8.2477174908
  C         2.5121066574        7.6060284895        8.5906701109
  N         2.4903286669        8.1892013581        7.2038625525
  H         2.4984417196        9.2166659427        7.2127483510
  H         1.6278498303        7.8931669339        6.6986096443
  H         3.3497706985        7.8823939323        6.6942965483
  H         1.6099604778        7.8896170521        9.1489468641
  H         3.4244379626        7.8820004819        9.1356903653
  H         2.4962939887        6.5260955205        8.4693692503
 Pb         5.3564717160        5.2792359157        5.3141610329
 Br         8.0461540232        5.2395187616        5.5211876283
 Br         5.2776620243        7.9342972381        5.2492433550
 Br         5.2032265669        5.3615758513        8.2762458775
  C         7.9155648459        7.6452421252        8.6598493848
  N         7.9095910574        8.1980861484        7.2626987633
  H         7.7594728273        9.2123363592        7.2548226425
  H         7.1383542373        7.7874038507        6.7079303407
  H         8.8469673322        8.0337615825        6.8037624567
  H         7.1001415410        8.0714718448        9.2489541486
  H         8.8914074953        7.7924333105        9.1544014954
  H         7.7547354529        6.5731585656        8.5802813265
      96
 i =       42, E =      -805.5376778730
 Pb        -0.2479306443       -0.1851354274       -0.1039319954
 Br         2.5409601707       -0.2380282877       -0.1478596995
 Br        -0.0824152046        2.6371133493       -0.0869859508
 Br        -0.3272215458       -0.2479394619        2.6884895757
  C         2.5864360784        2.5808248210        3.2023459402
  N         2.6034490573        2.9012551947        1.7303203123
  H         2.6060448984        3.9227143818        1.5576230149
  H         1.7457150236        2.5289701591        1.2614245056
  H         3.4455717209        2.5152508510        1.2568070814
  H         1.6782651256        3.0137440677        3.6353071335
  H         3.4637012143        3.0242609488        3.6757367938
  H         2.5872800142        1.4902138752        3.3279063144
 Pb         5.3121728190       -0.1889230338       -0.1553944747
 Br         8.1137527247       -0.1544385065       -0.1924984037
 Br         5.3219768452        2.5070928191       -0.3033542974
 Br         5.3621130351       -0.1517199869        2.6574428914
  C         7.8750138016        2.5853203089        3.2685241927
  N         7.9274223522        2.8284625663        1.7724593392
  H         7.8222403961        3.8351875915        1.5472337811
  H         7.1437818916        2.3422116531        1.2874294171
  H         8.8280746961        2.5117377509        1.3585620680
  H         7.0826033676        3.1963995204        3.6930011713
  H         8.8378909271        2.8726724029        3.7085319490
  H         7.6456905453        1.5307634008        3.4539990405
 Pb        -0.2465863403        5.3924430546       -0.1179070248
 Br         2.4589515526        5.4922343112       -0.2061579749
 Br        -0.5451098297        8.1810636744       -0.1808762601
 Br        -0.4116739195        5.3743795155        2.6537395751
  C         2.4690112421        7.8339701030        3.1247562039
  N         2.4706896887        8.2664637264        1.6845956155
  H         2.5159909050        9.2941549687        1.5751866403
  H         1.6155960989        7.9278861263        1.2016772398
  H         3.3116693732        7.8783374604        1.2018653932
  H         1.6029412072        8.2637466284        3.6394564248
  H         3.3995896150        8.1726032676        3.5992233623
  H         2.4220470926        6.7410643678        3.1497144425
 Pb         5.2843392912        5.3506415762       -0.1499394150
 Br         8.0569310009        5.2668347054       -0.2753393175
 Br         5.2194403559        8.1120846384       -0.0962030993
 Br         5.3075766980        5.2492157424        2.6003979755
  C         7.8863108109        7.8708584226        3.1891230792
  N         7.8970519234        8.2201484320        1.7199423087
  H         7.7616956647        9.2343828245        1.5663092854
  H         7.1127430826        7.7398876412        1.2307512638
  H         8.7931730850        7.9437335129        1.2611755631
  H         7.1305316696        8.4840322080        3.6898499250
  H         8.8767439071        8.0675149466        3.6230270055
  H         7.6281897471        6.8103168990        3.3015828981
 Pb        -0.2454807413       -0.3150947402        5.5257560498
 Br         2.5684978099       -0.3294906327        5.3369726592
 Br        -0.1127520353        2.4959657427        5.3873271560
 Br        -0.2131653146       -0.2281761967        8.2816741278
  C         2.5567546423        2.4281511044        8.6706529880
  N         2.5215776645        2.9442944805        7.2610736797
  H         2.5295039765        3.9731270144        7.2003438180
  H         1.6621889053        2.6257580449        6.7603852964
  H         3.3653020719        2.6199487170        6.7354143074
  H         1.6388547986        2.7380205270        9.1851514634
  H         3.4292567401        2.8503950947        9.1820851262
  H         2.6218423234        1.3350744070        8.6362052518
 Pb         5.3613093985       -0.2906896568        5.4577925899
 Br         8.1227391673       -0.1848055903        5.5054963622
 Br         5.2847333039        2.4718246562        5.5827545808
 Br         5.2387220966       -0.4039749806        8.2294676802
  C         7.8934350797        2.3746641922        8.7142095234
  N         8.0094903126        2.8041449844        7.2757589888
  H         7.8615296587        3.8232065714        7.1624509800
  H         7.2490768663        2.3655232696        6.7134718169
  H         8.9365687647        2.5879311721        6.8581446705
  H         7.1185229958        2.9841723751        9.1876301544
  H         8.8568983388        2.5093032303        9.2231474672
  H         7.5813825275        1.3237888976        8.7505140442
 Pb        -0.3073021838        5.2696113920        5.4151962896
 Br         2.4616917811        5.3743822290        5.2501073853
 Br        -0.4717790818        8.0336443155        5.4965631576
 Br        -0.2463982489        5.2741424350        8.1954000518
  C         2.4985681533        7.6310698342        8.5739140985
  N         2.4874798012        8.2305329232        7.1925484730
  H         2.4878761745        9.2632531811        7.1798095786
  H         1.6318551506        7.9279753062        6.6816318340
  H         3.3338035759        7.9180059052        6.6685841263
  H         1.6010122888        7.9289382641        9.1282579503
  H         3.4129961113        7.9208103516        9.1066079258
  H         2.4886161474        6.5466568825        8.4436618880
 Pb         5.2890766795        5.2403052776        5.3828069457
 Br         8.1037687363        5.2833041002        5.4931139408
 Br         5.2709894183        8.0741953533        5.2287884180
 Br         5.2003260209        5.3942409832        8.1609164395
  C         7.8963351716        7.6684435553        8.6436557024
  N         7.8962709393        8.2446306403        7.2548103178
  H         7.7332209851        9.2637175806        7.2237591959
  H         7.1350557868        7.8178660240        6.6905850743
  H         8.8139077142        8.0664431589        6.7801826125
  H         7.0825156075        8.1184386890        9.2226863603
  H         8.8697577806        7.8304153618        9.1283311272
  H         7.7248948695        6.5924141922        8.5554451266
      96
 i =       43, E =      -805.4042068483
 Pb        -0.3173352748       -0.2083649310       -0.0850528397
 Br         2.4687923507       -0.2272675583       -0.1562619228
 Br        -0.0443446154        2.5942120404       -0.0651195516
 Br        -0.2997506681       -0.2493360504        2.6438890957
  C         2.5661306386        2.5797263655        3.1828917674
  N         2.5957102508        2.9129871917        1.7287143884
  H         2.5873434491        3.9387719115        1.5181314170
  H         1.7518421577        2.5345020294        1.2500589655
  H         3.4162337204        2.5186891215        1.2378474147
  H         1.6653639758        3.0432738951        3.6000060170
  H         3.4454357771        3.0550883971        3.6302151853
  H         2.5725621140        1.4869588348        3.3035448297
 Pb         5.3284810513       -0.3921562553       -0.1269487844
 Br         8.0926460694       -0.1488001698       -0.2123426531
 Br         5.2973399564        2.6708098314       -0.3093464145
 Br         5.3563832467       -0.1157143604        2.6379514465
  C         7.8430637220        2.5767452115        3.2516823442
  N         7.8794025090        2.8386507717        1.7781920506
  H         7.7816732287        3.8507072809        1.4988269087
  H         7.1205282443        2.3415694451        1.2686786239
  H         8.7610897717        2.5205409878        1.3473949281
  H         7.0462308009        3.2366813679        3.6432679298
  H         8.7950617781        2.8987986046        3.6753798597
  H         7.5888962221        1.5200839910        3.4303986601
 Pb        -0.4633562692        5.4616472257       -0.2729242081
 Br         2.5603375144        5.5259532961       -0.2004676195
 Br        -0.5395271892        8.2339215517       -0.1764063320
 Br        -0.3725366067        5.4184890331        2.6034076091
  C         2.4491261911        7.8595469419        3.1074630613
  N         2.4514888358        8.3000909132        1.6812144499
  H         2.4938187961        9.3333943017        1.5335242941
  H         1.6106993118        7.9648063220        1.1849189918
  H         3.2773657937        7.9128089524        1.1841308470
  H         1.5855047364        8.3118448953        3.6029098507
  H         3.3800223723        8.2181364430        3.5603314830
  H         2.4005678387        6.7637915487        3.1185089845
 Pb         5.2336101827        5.3347783553       -0.3035023306
 Br         8.0773259834        5.2843172341       -0.2806698648
 Br         5.1932818645        8.2076888279       -0.0854674254
 Br         5.3044946453        5.2580099339        2.6055661149
  C         7.8560142783        7.8946114018        3.1705893559
  N         7.8530678099        8.2571995968        1.7200552591
  H         7.7158535689        9.2770896440        1.5198400569
  H         7.0908874543        7.7663645220        1.2102944684
  H         8.7307025420        7.9765995216        1.2468911027
  H         7.0994143597        8.5425562830        3.6418519068
  H         8.8359673686        8.1102361539        3.5933829811
  H         7.5697658213        6.8329916893        3.2763195649
 Pb        -0.1928616287       -0.2389823851        5.3943631087
 Br         2.5179971807       -0.3286098834        5.2831791130
 Br        -0.1133736143        2.4562199104        5.3385960446
 Br        -0.2210438252       -0.2301861999        8.1967647027
  C         2.5373174366        2.4302624035        8.5980060231
  N         2.5083708583        2.9561420470        7.2009234552
  H         2.5104002021        3.9904294988        7.1148994933
  H         1.6589913468        2.6356570993        6.6944633574
  H         3.3378162385        2.6297261119        6.6657765144
  H         1.6264580685        2.7563465903        9.1028162460
  H         3.4055197247        2.8768359018        9.0940057900
  H         2.6129749551        1.3329223884        8.5608726220
 Pb         5.2715020073       -0.3415762100        5.3653049452
 Br         8.1030013475       -0.1835394275        5.4595059667
 Br         5.2657829510        2.5161429070        5.5314244766
 Br         5.2216759155       -0.4082661883        8.1357243749
  C         7.8553443822        2.3671491376        8.6445764426
  N         7.9732198283        2.8095731422        7.2212493589
  H         7.8195474059        3.8342814796        7.0778002252
  H         7.2285513478        2.3622397802        6.6473993639
  H         8.8827862564        2.5895824536        6.7915588903
  H         7.0861147850        3.0228934331        9.0967834461
  H         8.8115364347        2.5213231410        9.1379059009
  H         7.5249825145        1.3158926700        8.6707788786
 Pb        -0.2844445964        5.1900078192        5.4420553245
 Br         2.5461419820        5.4098879521        5.1697513369
 Br        -0.4953551958        8.1107876655        5.4724623627
 Br        -0.2412574474        5.3155246454        8.1820756354
  C         2.4762271107        7.6518990520        8.4992037626
  N         2.4788345894        8.2693316257        7.1323571805
  H         2.4679810727        9.3068808006        7.0941802975
  H         1.6337007015        7.9611476653        6.6177287858
  H         3.3070587734        7.9486942687        6.5950068267
  H         1.5878473813        7.9654645271        9.0465127681
  H         3.3892481709        7.9574322728        9.0154767815
  H         2.4730870532        6.5633392205        8.3606460264
 Pb         5.1918739047        5.3422149457        5.4006477201
 Br         7.9671611133        5.3082792530        5.4319492869
 Br         5.2503406189        8.0369911573        5.1740525275
 Br         5.1911505477        5.4260880736        8.1225361906
  C         7.8551110511        7.6877045863        8.5696873743
  N         7.8619165331        8.2895611258        7.1983918338
  H         7.6833440753        9.3126051539        7.1412926224
  H         7.1140958279        7.8432950430        6.6276490217
  H         8.7542801409        8.0966027685        6.7088321914
  H         7.0466947004        8.1643613419        9.1345483515
  H         8.8216234239        7.8668763160        9.0403752243
  H         7.6680335783        6.6084845978        8.4732089278
      96
 i =       44, E =      -805.5530301869
 Pb        -0.2647739752       -0.1774227875       -0.0868177117
 Br         2.5473907266       -0.2433763165       -0.1448169160
 Br        -0.0554581907        2.6293104625       -0.0713648531
 Br        -0.3164812063       -0.2532918099        2.6804783547
  C         2.5837841401        2.5910634896        3.1842729946
  N         2.6048222188        2.9005819949        1.7213763851
  H         2.6049868376        3.9227865726        1.5285311113
  H         1.7521059289        2.5199977758        1.2533312810
  H         3.4407653841        2.5075740321        1.2492504502
  H         1.6792973325        3.0405023027        3.6055987224
  H         3.4612570302        3.0466340021        3.6451369237
  H         2.5845524425        1.4998853089        3.3220658833
 Pb         5.3140628004       -0.2334405198       -0.1552265178
 Br         8.0816887496       -0.1470575331       -0.2096666972
 Br         5.3166293505        2.5599510964       -0.3140095005
 Br         5.3722701935       -0.1269560457        2.6230481419
  C         7.8714176826        2.5926002334        3.2503426092
  N         7.9171923799        2.8248123185        1.7650632792
  H         7.8171543822        3.8322304543        1.5158945803
  H         7.1413662348        2.3295105797        1.2794882779
  H         8.8123885514        2.5021267744        1.3522701877
  H         7.0782154565        3.2210704055        3.6585679726
  H         8.8281732629        2.8941590990        3.6839249260
  H         7.6298843774        1.5379796033        3.4485264638
 Pb        -0.3120561915        5.4062761357       -0.1720697333
 Br         2.5024258314        5.5214127877       -0.1964354333
 Br        -0.5546028198        8.1974396442       -0.1943341692
 Br        -0.3951145534        5.4030090551        2.6243156043
  C         2.4575533518        7.8559311873        3.1059389701
  N         2.4560748656        8.2813792157        1.6734832225
  H         2.5049663933        9.3112585191        1.5455059984
  H         1.6069043017        7.9389190370        1.1896758216
  H         3.2934918572        7.8896649611        1.1928612532
  H         1.5946576830        8.2988056815        3.6113521821
  H         3.3889089386        8.2034031283        3.5683851068
  H         2.4078296626        6.7608991549        3.1362389502
 Pb         5.2858055340        5.3654072609       -0.2324850593
 Br         8.0222935761        5.2627285405       -0.2781538180
 Br         5.2152868706        8.0940633222       -0.0779780275
 Br         5.3147459364        5.2329353210        2.5669422274
  C         7.8846514569        7.8957093648        3.1715068247
  N         7.8899413439        8.2332345796        1.7104928749
  H         7.7521815844        9.2485777648        1.5344525385
  H         7.1133520178        7.7426204989        1.2218995112
  H         8.7801230147        7.9510151216        1.2520118914
  H         7.1355609372        8.5294678420        3.6564686793
  H         8.8727860785        8.0930259284        3.5983231226
  H         7.6042362497        6.8371576463        3.2963585253
 Pb        -0.2466585251       -0.3505207574        5.4249813929
 Br         2.5443765778       -0.3330342912        5.2981775200
 Br        -0.1038849800        2.4780551678        5.3402778566
 Br        -0.2156269764       -0.2142516463        8.2127490279
  C         2.5511847550        2.4382126947        8.6206234147
  N         2.5173275428        2.9493865985        7.2176413032
  H         2.5216803598        3.9806697857        7.1449339621
  H         1.6622405968        2.6249633497        6.7197680067
  H         3.3576594150        2.6232604908        6.6936509073
  H         1.6343830719        2.7499248786        9.1295342620
  H         3.4185124684        2.8773108379        9.1236273300
  H         2.6288697644        1.3425836802        8.5962185064
 Pb         5.3287197151       -0.3447003284        5.3995917678
 Br         8.1587913589       -0.1783372284        5.4707082535
 Br         5.2829544241        2.4792030223        5.5593250537
 Br         5.2324411518       -0.4244573242        8.1895292012
  C         7.8898270012        2.3764918827        8.6655905551
  N         8.0088354454        2.7996233164        7.2349996377
  H         7.8600882040        3.8211407687        7.1057031060
  H         7.2541638189        2.3530333231        6.6738799620
  H         8.9294470261        2.5741489232        6.8193606974
  H         7.1229766114        3.0118777726        9.1260024709
  H         8.8514947550        2.5105454451        9.1676182188
  H         7.5570549690        1.3284688947        8.7095176813
 Pb        -0.2925782542        5.2666020528        5.3882485235
 Br         2.4871346784        5.3874908793        5.1910696874
 Br        -0.4858224201        8.0970838290        5.4843156757
 Br        -0.2321045904        5.2843489750        8.1725536253
  C         2.4906765186        7.6414780929        8.5206995617
  N         2.4858891602        8.2447400002        7.1486133800
  H         2.4794980227        9.2798420542        7.1273522976
  H         1.6345662657        7.9398641706        6.6374573094
  H         3.3273205957        7.9299087089        6.6233686538
  H         1.5965125557        7.9458170007        9.0699205109
  H         3.4036896947        7.9382645073        9.0461377909
  H         2.4825194667        6.5545345600        8.3907394773
 Pb         5.2594993088        5.3067364270        5.3890274125
 Br         8.0534866593        5.2784083811        5.4639602638
 Br         5.2695443902        8.0838468277        5.1724584305
 Br         5.1978510722        5.4163977275        8.1388240372
  C         7.8879891494        7.6799712953        8.5926939505
  N         7.8883113139        8.2626966190        7.2142032428
  H         7.7183286349        9.2834477386        7.1753772402
  H         7.1313358391        7.8284155487        6.6512755723
  H         8.7978132390        8.0800283343        6.7362467667
  H         7.0819254077        8.1462944809        9.1674218440
  H         8.8609005155        7.8434381614        9.0676078478
  H         7.7026985656        6.6028786079        8.5065963954
      96
 i =       45, E =      -805.3414062361
 Pb        -0.2313545225       -0.1433053019       -0.1327334212
 Br         2.5195277764       -0.2571614525       -0.1309132771
 Br        -0.0665670609        2.5974146198       -0.0784498675
 Br        -0.3506238711       -0.2808651329        2.6662477642
  C         2.6078605111        2.6070006003        3.2007435087
  N         2.6234103489        2.8833414024        1.7180556934
  H         2.6262072112        3.9030957823        1.5376174967
  H         1.7589099316        2.5006984879        1.2592670321
  H         3.4754166673        2.4878608524        1.2608459697
  H         1.6957632555        3.0415975379        3.6265026708
  H         3.4860924372        3.0444514105        3.6765504651
  H         2.5999009814        1.5165556596        3.3596325228
 Pb         5.3251680165       -0.2213288385       -0.1530487009
 Br         8.2038690104       -0.1412450932       -0.2038311135
 Br         5.3342945915        2.4586088736       -0.3476380948
 Br         5.3891662375       -0.1376807346        2.6662329338
  C         7.9083027021        2.6113472610        3.2666625230
  N         7.9684984091        2.8015537962        1.7573215624
  H         7.8671052637        3.8054315232        1.5323459610
  H         7.1721132761        2.3125005584        1.2936313127
  H         8.8777579668        2.4694093241        1.3589038144
  H         7.1163085192        3.2124973704        3.6889218223
  H         8.8756011605        2.8973038056        3.7073111178
  H         7.6853440403        1.5592863237        3.4843526924
 Pb        -0.2437025151        5.3841876277       -0.0202720092
 Br         2.3990077950        5.5177180547       -0.1916894968
 Br        -0.5724233644        8.1969356421       -0.2320845175
 Br        -0.4323489884        5.3907232363        2.5901781260
  C         2.4648658701        7.8550741388        3.1175981716
  N         2.4610427187        8.2590270337        1.6693031363
  H         2.5124248633        9.2864730530        1.5593615161
  H         1.6018570051        7.9088070956        1.1943467408
  H         3.3109223732        7.8592713336        1.2012028784
  H         1.6021719407        8.2890479384        3.6365490760
  H         3.4000601910        8.1948947200        3.5891108665
  H         2.4151187391        6.7594510415        3.1690095337
 Pb         5.2505725835        5.2178292792       -0.0925674371
 Br         8.2144023968        5.2390735262       -0.2881121809
 Br         5.2551837131        8.2678151295       -0.0700407470
 Br         5.3374714799        5.2189137954        2.6331130914
  C         7.9248105474        7.8979148463        3.1880537601
  N         7.9388797050        8.2012397947        1.7057632041
  H         7.8016476165        9.2136647347        1.5463761070
  H         7.1447907245        7.7141570255        1.2364616619
  H         8.8425881819        7.9162708607        1.2570152614
  H         7.1852089723        8.5269505342        3.6866526561
  H         8.9249951131        8.0791239591        3.6170933281
  H         7.6477835645        6.8438084447        3.3352826958
 Pb        -0.1884466886       -0.2231842110        5.5569779503
 Br         2.6227644220       -0.3698198311        5.3189349370
 Br        -0.0946939478        2.4720576445        5.3469554100
 Br        -0.2119805840       -0.2174750933        8.3045857766
  C         2.5700377328        2.4508607480        8.6799639679
  N         2.5290094023        2.9418697393        7.2601782935
  H         2.5352219181        3.9715671043        7.2006971378
  H         1.6657343521        2.6108920338        6.7659605137
  H         3.3838331916        2.6167171938        6.7445177798
  H         1.6425316225        2.7472490216        9.1940386125
  H         3.4369026120        2.8846421714        9.1943699251
  H         2.6532420343        1.3553705341        8.6722117235
 Pb         5.4481078096       -0.2204729817        5.4623972502
 Br         8.0421088222       -0.1907824964        5.4991837497
 Br         5.3050811702        2.4683537729        5.6240305883
 Br         5.2388094866       -0.4453483498        8.2026457606
  C         7.9318451869        2.3891045277        8.7247044123
  N         8.0550417088        2.7836080974        7.2750159254
  H         7.9180601991        3.8029908442        7.1584782978
  H         7.2879327486        2.3354200005        6.7243565130
  H         8.9913651445        2.5547762779        6.8711572365
  H         7.1689587897        3.0060164194        9.1957477388
  H         8.9056770969        2.4955439662        9.2368833784
  H         7.5978796157        1.3454648914        8.7867809172
 Pb        -0.3153118769        5.3596193207        5.4106338168
 Br         2.4510429908        5.3740828638        5.2386855107
 Br        -0.4964973069        7.8714349093        5.5148355484
 Br        -0.2324754115        5.2446585087        8.1652248933
  C         2.5080671145        7.6274903841        8.5769063031
  N         2.4955601105        8.2164384875        7.1915877146
  H         2.4948064894        9.2512127248        7.1852679444
  H         1.6383570023        7.9081753066        6.6789910490
  H         3.3517588751        7.9071792568        6.6757114692
  H         1.6047994963        7.9255282614        9.1308504793
  H         3.4232017586        7.9164820845        9.1152406172
  H         2.4945320451        6.5402148729        8.4549882614
 Pb         5.3354550962        5.1953769205        5.2930635149
 Br         8.1699765162        5.2524894027        5.5202917593
 Br         5.2882112145        8.0313258444        5.1733919714
 Br         5.2012378306        5.4196042628        8.1191735964
  C         7.9269162238        7.6709329440        8.6513567684
  N         7.9222374657        8.2333500584        7.2567163834
  H         7.7658061238        9.2536801872        7.2359968825
  H         7.1550192494        7.8076238947        6.6987126296
  H         8.8525018064        8.0626410758        6.7870355751
  H         7.1252574730        8.1287995896        9.2445497976
  H         8.9132943910        7.8116645774        9.1310951137
  H         7.7457943926        6.5947626802        8.5763165966
      96
 i =       46, E =      -805.5584252629
 Pb        -0.2549037205       -0.1762881975       -0.1244901861
 Br         2.5067232934       -0.2534900806       -0.1354769595
 Br        -0.0504679126        2.6107704131       -0.0632764371
 Br        -0.3318034073       -0.2719803316        2.6753956584
  C         2.5942481532        2.6045486276        3.1940225247
  N         2.6146030676        2.8889061178        1.7191276398
  H         2.6136194271        3.9096122016        1.5216272719
  H         1.7592837815        2.5050573205        1.2545195835
  H         3.4543804779        2.4903628473        1.2534336512
  H         1.6882332932        3.0534288043        3.6131352630
  H         3.4704988480        3.0568578206        3.6586570823
  H         2.5875298838        1.5145322636        3.3493043412
 Pb         5.3415055258       -0.2184109351       -0.1419881407
 Br         8.1264748606       -0.1379830971       -0.2108532861
 Br         5.3077930451        2.5483140163       -0.3485094754
 Br         5.3765225524       -0.1201713648        2.6294478642
  C         7.8794180095        2.6040610330        3.2624591817
  N         7.9322696109        2.8057123626        1.7637947511
  H         7.8346199499        3.8113954716        1.5106235417
  H         7.1503324418        2.3132056200        1.2864032963
  H         8.8287710104        2.4731947718        1.3549602899
  H         7.0869789375        3.2286845996        3.6684430748
  H         8.8389784112        2.9094025896        3.6945461265
  H         7.6464996574        1.5527344216        3.4735882610
 Pb        -0.2958139581        5.4324736057       -0.1459603221
 Br         2.4898509563        5.5281247416       -0.1909047617
 Br        -0.5664845106        8.1895015657       -0.2232484847
 Br        -0.4195315293        5.4102936236        2.6397618814
  C         2.4512279252        7.8651033335        3.1128890174
  N         2.4471345273        8.2724198070        1.6701141948
  H         2.4975893978        9.3016377722        1.5416954495
  H         1.5969991395        7.9266381990        1.1873742579
  H         3.2878529966        7.8747291815        1.1942150162
  H         1.5917941195        8.3093201500        3.6230945765
  H         3.3844461687        8.2139546320        3.5745387656
  H         2.4014477564        6.7696696162        3.1563598146
 Pb         5.2698952106        5.3132306822       -0.1769510747
 Br         8.0752957374        5.2364560875       -0.2903255262
 Br         5.2268425798        8.1201808809       -0.0547266835
 Br         5.3213957279        5.2157297499        2.5828710925
  C         7.8954620074        7.9057574416        3.1823002009
  N         7.9041385910        8.2164435154        1.7076961728
  H         7.7668197138        9.2303763533        1.5264006554
  H         7.1223714923        7.7258384673        1.2272237676
  H         8.7967320195        7.9300472874        1.2507582418
  H         7.1569206994        8.5509466093        3.6674015450
  H         8.8885497800        8.0972151415        3.6062581098
  H         7.6096401872        6.8525354829        3.3253217565
 Pb        -0.2100223885       -0.2752494657        5.4859406945
 Br         2.5662872236       -0.3606259351        5.2974597863
 Br        -0.0932040632        2.5021663302        5.3271580264
 Br        -0.2108846891       -0.2080817454        8.2603718117
  C         2.5564898891        2.4505300982        8.6537900483
  N         2.5180484421        2.9463915590        7.2393125414
  H         2.5220776612        3.9776204691        7.1659702425
  H         1.6628264457        2.6150379538        6.7408342501
  H         3.3635661328        2.6222606070        6.7174625219
  H         1.6346625916        2.7557992446        9.1626155793
  H         3.4187724056        2.8973885918        9.1603138677
  H         2.6436095763        1.3546197070        8.6422740322
 Pb         5.3254303568       -0.2882842896        5.4300250340
 Br         8.1594303877       -0.1845965776        5.4855243756
 Br         5.2855369899        2.5012248685        5.6046787395
 Br         5.2213558689       -0.4468482657        8.1891766619
  C         7.8993340126        2.3837576157        8.7000554211
  N         8.0228376808        2.7858879825        7.2573044412
  H         7.8841531061        3.8070569026        7.1241942496
  H         7.2652667621        2.3359918159        6.6997886593
  H         8.9472007162        2.5562107961        6.8454454006
  H         7.1410911063        3.0240298675        9.1607863931
  H         8.8668434707        2.5013227375        9.2040418849
  H         7.5598484804        1.3411356372        8.7545675226
 Pb        -0.2824369972        5.1962122004        5.4034222195
 Br         2.4861524636        5.3885426181        5.2056490885
 Br        -0.5091464195        8.0538774490        5.5106086740
 Br        -0.2304228731        5.2614096330        8.1735672406
  C         2.4932153020        7.6363963896        8.5494151539
  N         2.4868941163        8.2320167007        7.1693880378
  H         2.4814867403        9.2681105615        7.1511688649
  H         1.6369909113        7.9218395856        6.6549282890
  H         3.3329504415        7.9216231442        6.6462577212
  H         1.5966385461        7.9421454252        9.1003438159
  H         3.4055021424        7.9317649102        9.0805534720
  H         2.4834054489        6.5484144620        8.4231357504
 Pb         5.2901013355        5.2610306492        5.3604245047
 Br         8.0706335260        5.2637725672        5.4903463462
 Br         5.2728385716        8.0269593685        5.1526800285
 Br         5.1830719127        5.4220582328        8.1226581103
  C         7.8939438752        7.6785303948        8.6239555985
  N         7.8905083971        8.2521220947        7.2363070316
  H         7.7294022863        9.2733924050        7.2033328826
  H         7.1318032552        7.8190345390        6.6734880426
  H         8.8064708479        8.0758425323        6.7592681268
  H         7.0960435857        8.1483865014        9.2099088846
  H         8.8738124143        7.8278097071        9.0981983209
  H         7.7054869605        6.6019859103        8.5446589947
      96
 i =       47, E =      -805.3930518617
 Pb        -0.3063302903       -0.1636405413       -0.0082366973
 Br         2.6371873768       -0.2512606684       -0.1442937143
 Br        -0.0243463390        2.6514309411       -0.0379056200
 Br        -0.2975899525       -0.2592570953        2.6842751417
  C         2.5747311002        2.5936554542        3.1754468620
  N         2.6044105280        2.8872414336        1.7162130967
  H         2.5973589752        3.9041910704        1.4849472002
  H         1.7622137097        2.5015157140        1.2445034684
  H         3.4253010135        2.4823457126        1.2395663882
  H         1.6795220029        3.0700408563        3.5792018910
  H         3.4506208068        3.0717521411        3.6184202991
  H         2.5705467248        1.5104764576        3.3302185552
 Pb         5.2431515339       -0.2998128723       -0.1737874170
 Br         7.9834645003       -0.1293835740       -0.2330752238
 Br         5.2791892590        2.5490926272       -0.3573295626
 Br         5.3690728768       -0.0748827540        2.6272186316
  C         7.8434483338        2.5866947578        3.2453624691
  N         7.8800815938        2.7993973366        1.7659993567
  H         7.7920845615        3.8021116813        1.4695840952
  H         7.1189089139        2.2981382286        1.2732414760
  H         8.7616221940        2.4640871009        1.3494639722
  H         7.0489459682        3.2487869318        3.6228352381
  H         8.7883357115        2.9231182160        3.6650909958
  H         7.5885278438        1.5410451035        3.4597119662
 Pb        -0.3297193592        5.3546273678       -0.2319605277
 Br         2.4718871034        5.5373047690       -0.1734393967
 Br        -0.5697307302        8.2052571110       -0.2307568784
 Br        -0.3969214413        5.4193127134        2.5682622992
  C         2.4271558536        7.8630265893        3.0980840096
  N         2.4197708936        8.2716703570        1.6661642866
  H         2.4724528008        9.2983166949        1.5029516229
  H         1.5848828029        7.9271472758        1.1745020748
  H         3.2477100083        7.8754058613        1.1822201372
  H         1.5720177893        8.3220882211        3.5930421315
  H         3.3601549931        8.2262485041        3.5385515075
  H         2.3779607072        6.7724360652        3.1333231434
 Pb         5.2564137737        5.3904389934       -0.3357559004
 Br         8.0144083636        5.2327050954       -0.3024004468
 Br         5.2093650396        8.1008902023       -0.0347786448
 Br         5.3172277190        5.1884570285        2.5202456250
  C         7.8582179337        7.9011434385        3.1644858657
  N         7.8563917768        8.2147044740        1.7027227208
  H         7.7190965636        9.2258976968        1.4869827570
  H         7.0935201620        7.7145642338        1.2110047468
  H         8.7337375367        7.9215613315        1.2408447319
  H         7.1230326063        8.5698950851        3.6251975369
  H         8.8423886368        8.1031786719        3.5806602360
  H         7.5491020509        6.8552233966        3.3073467623
 Pb        -0.2591789005       -0.4079330971        5.3482414721
 Br         2.5061108993       -0.3389474818        5.2470285422
 Br        -0.0633538699        2.3521503203        5.2756270439
 Br        -0.2093310779       -0.1853934847        8.0653342515
  C         2.5343322134        2.4459020953        8.5938803364
  N         2.5014278540        2.9446778979        7.1891480936
  H         2.4984279485        3.9732340944        7.0925512960
  H         1.6589418160        2.6081797705        6.6905601296
  H         3.3340386610        2.6195658980        6.6624163316
  H         1.6215850110        2.7623721549        9.0951513752
  H         3.3899011419        2.9158310460        9.0841112958
  H         2.6343150899        1.3542544980        8.5818197995
 Pb         5.3577190385       -0.4224406301        5.3171632125
 Br         8.0879729674       -0.1588333142        5.4642979794
 Br         5.2627719961        2.3985689839        5.5748979429
 Br         5.2003891178       -0.4515051770        8.1644012458
  C         7.8579212946        2.3692297924        8.6418926748
  N         7.9840497058        2.7794898866        7.2123136390
  H         7.8400540465        3.7983791529        7.0525009058
  H         7.2403369830        2.3207383909        6.6499919243
  H         8.8901541228        2.5425710368        6.7945488495
  H         7.1087189085        3.0475965094        9.0833463143
  H         8.8155505758        2.4996062993        9.1340491804
  H         7.4976986331        1.3336629944        8.6913019747
 Pb        -0.3132434452        5.4023600575        5.4036525668
 Br         2.4998850475        5.3880658650        5.1425969908
 Br        -0.5042160083        8.0873742870        5.5026176312
 Br        -0.2376001394        5.2583447991        8.1684480794
  C         2.4696350774        7.6290732168        8.4859736146
  N         2.4745770045        8.2308918574        7.1151523354
  H         2.4586062113        9.2638651021        7.0824078350
  H         1.6320796467        7.9190110043        6.6016137668
  H         3.3084547483        7.9207419902        6.5863339298
  H         1.5835071352        7.9432815724        9.0321226859
  H         3.3794173920        7.9301144915        9.0050502202
  H         2.4650065081        6.5445040906        8.3569925087
 Pb         5.1718129524        5.3431547035        5.3906751409
 Br         8.0579798068        5.2521652664        5.4371374922
 Br         5.2457771629        8.1652151688        5.1051263176
 Br         5.1691115156        5.4287344155        8.1685270796
  C         7.8476047536        7.6683554121        8.5632841849
  N         7.8487083942        8.2568780581        7.1885935678
  H         7.6742778695        9.2753209451        7.1332538982
  H         7.1017893504        7.8141940511        6.6217035004
  H         8.7446648317        8.0743592255        6.6999612199
  H         7.0575210459        8.1583485477        9.1372729107
  H         8.8202886285        7.8255287651        9.0241742677
  H         7.6417652115        6.5962730249        8.4792306024
      96
 i =       48, E =      -805.5691050428
 Pb        -0.2764045391       -0.1615535064       -0.1104561155
 Br         2.5012087880       -0.2555298986       -0.1300425363
 Br        -0.0312503459        2.6307706327       -0.0360191578
 Br        -0.3237101595       -0.2769163664        2.6610017204
  C         2.5923536553        2.6055730470        3.1928110526
  N         2.6161483423        2.8787042211        1.7174856167
  H         2.6144838479        3.8944521985        1.5003492864
  H         1.7644347929        2.4899930488        1.2541019783
  H         3.4513156484        2.4738453504        1.2534326531
  H         1.6907001802        3.0690972344        3.6021618257
  H         3.4685313099        3.0668231746        3.6482230979
  H         2.5833255639        1.5214814363        3.3611008658
 Pb         5.3266493806       -0.2589920416       -0.1736423223
 Br         8.1084173336       -0.1257681391       -0.2212198967
 Br         5.2911431429        2.5318852011       -0.3768795823
 Br         5.3848008150       -0.0818900552        2.6298028251
  C         7.8707078382        2.6008493677        3.2617596249
  N         7.9181726595        2.7882343114        1.7637927554
  H         7.8293370118        3.7890193389        1.4886640079
  H         7.1408043880        2.2895099898        1.2878510807
  H         8.8113973933        2.4461724746        1.3592954422
  H         7.0781694253        3.2378586928        3.6537131270
  H         8.8248165623        2.9208422338        3.6886832146
  H         7.6308384522        1.5553326591        3.4907075707
 Pb        -0.3095307496        5.3768409995       -0.1684911498
 Br         2.4955973182        5.5316328052       -0.1734350454
 Br        -0.5794545169        8.1805269657       -0.2459541173
 Br        -0.4185436710        5.4240689747        2.6284293891
  C         2.4341520841        7.8635987750        3.1119703452
  N         2.4259076330        8.2595406611        1.6674240582
  H         2.4803416838        9.2848112965        1.5217997197
  H         1.5812118628        7.9102617605        1.1839182950
  H         3.2644572990        7.8586301218        1.1934884096
  H         1.5787289714        8.3156997149        3.6180659804
  H         3.3698913671        8.2191316704        3.5612790040
  H         2.3860891107        6.7718918859        3.1626442688
 Pb         5.2695722309        5.3157843455       -0.1997333975
 Br         8.0524663927        5.2182089300       -0.3047074021
 Br         5.2325805281        8.1202752815       -0.0285633587
 Br         5.3270584714        5.1830221225        2.5788652761
  C         7.8891695378        7.9030699185        3.1815581944
  N         7.8939326829        8.1970108457        1.7039253591
  H         7.7568028565        9.2063266366        1.5044020249
  H         7.1167850106        7.6976147503        1.2261760497
  H         8.7818867427        7.9024770306        1.2495395342
  H         7.1587158478        8.5666641925        3.6537709604
  H         8.8812996291        8.0941065744        3.6005845450
  H         7.5846865839        6.8584394685        3.3400099555
 Pb        -0.2475745256       -0.3772946911        5.4348794190
 Br         2.5697612182       -0.3600555577        5.2821722436
 Br        -0.0603866444        2.4425799627        5.3006413699
 Br        -0.2054499368       -0.1818987422        8.2492401090
  C         2.5490891252        2.4548703493        8.6540369894
  N         2.5103601478        2.9405728267        7.2362314267
  H         2.5088459122        3.9687972435        7.1508599219
  H         1.6608888338        2.6015327469        6.7391513748
  H         3.3544919348        2.6164130862        6.7157132021
  H         1.6281749411        2.7606744096        9.1590479921
  H         3.4053192874        2.9188114767        9.1533177750
  H         2.6508495918        1.3628016981        8.6522378742
 Pb         5.3531822693       -0.3271921746        5.4075055273
 Br         8.1242711305       -0.1629961432        5.4943290471
 Br         5.2791652983        2.4714526504        5.6244097827
 Br         5.2135997758       -0.4672817678        8.1970938677
  C         7.8909536567        2.3792195370        8.7009001773
  N         8.0195813533        2.7723429279        7.2571046223
  H         7.8796892855        3.7902757034        7.1082957225
  H         7.2651888440        2.3157386508        6.7022925690
  H         8.9379634808        2.5324423973        6.8475198980
  H         7.1425109012        3.0398611539        9.1522207572
  H         8.8565342857        2.4914776446        9.2019200481
  H         7.5303108522        1.3448352342        8.7627986226
 Pb        -0.2892052646        5.2903985866        5.3951033046
 Br         2.4956528761        5.3854710956        5.1876665536
 Br        -0.5137382849        8.0554451992        5.5369411442
 Br        -0.2292543869        5.2458016133        8.1777344852
  C         2.4845081469        7.6224411043        8.5452538355
  N         2.4825824992        8.2146432536        7.1637378279
  H         2.4709409874        9.2478509382        7.1401765684
  H         1.6358014507        7.9024032558        6.6486223494
  H         3.3276246069        7.9076110287        6.6407207136
  H         1.5904554958        7.9321961692        9.0935332766
  H         3.3960672496        7.9194623913        9.0732087398
  H         2.4744600543        6.5372778946        8.4216387384
 Pb         5.2675652828        5.2729513995        5.3807593558
 Br         8.0459308208        5.2479140861        5.4884120898
 Br         5.2605623919        8.0291927738        5.1190438479
 Br         5.1695084546        5.4309256119        8.0923373707
  C         7.8785575552        7.6651922727        8.6225941587
  N         7.8754593805        8.2395943507        7.2349722084
  H         7.7086032258        9.2581727605        7.1949058513
  H         7.1203285203        7.8026718619        6.6717736274
  H         8.7863411819        8.0622097458        6.7541284820
  H         7.0894712427        8.1476875663        9.2086193769
  H         8.8601925855        7.8085995039        9.0884861312
  H         7.6763100320        6.5930888978        8.5466938486
      96
 i =       49, E =      -805.4753918771
 Pb        -0.2704732047       -0.1853521316       -0.1180600806
 Br         2.5695289885       -0.2629011399       -0.1256077995
 Br        -0.0210844250        2.5413255230       -0.0313475302
 Br        -0.3473061943       -0.3136952089        2.6902179330
  C         2.6014850786        2.6211813230        3.2014827811
  N         2.6259340041        2.8743432646        1.7159840722
  H         2.6243378904        3.8904309950        1.5064202060
  H         1.7676225584        2.4742554064        1.2637213832
  H         3.4672997962        2.4620414793        1.2618477194
  H         1.6973536520        3.0788655910        3.6132946535
  H         3.4781459882        3.0697474994        3.6652481292
  H         2.5878012880        1.5341213843        3.3863021177
 Pb         5.2820108174       -0.1800645810       -0.1074996089
 Br         8.1107899717       -0.1279439266       -0.2273634311
 Br         5.2882583585        2.5132305334       -0.4065440575
 Br         5.3955048374       -0.0860093694        2.6017547651
  C         7.8734116824        2.6159163347        3.2713366853
  N         7.9294758512        2.7804187489        1.7622894979
  H         7.8415313920        3.7806347032        1.4946640657
  H         7.1421367068        2.2759116405        1.3012719394
  H         8.8266619870        2.4259609590        1.3667038066
  H         7.0815506842        3.2364625481        3.6705719002
  H         8.8340542136        2.9263245700        3.7002556234
  H         7.6473827313        1.5698030536        3.5143770030
 Pb        -0.2917061145        5.4761800929       -0.1336063539
 Br         2.4480004481        5.5295634709       -0.1681916205
 Br        -0.5966123263        8.2127565959       -0.2743019338
 Br        -0.4336675415        5.4350449754        2.6185884431
  C         2.4284817285        7.8731309425        3.1194055392
  N         2.4233921321        8.2564248108        1.6673303789
  H         2.4773782954        9.2828896427        1.5282929946
  H         1.5716263827        7.8994659830        1.1917970633
  H         3.2658540270        7.8472160707        1.2002136613
  H         1.5755089941        8.3244887559        3.6321627039
  H         3.3658372742        8.2259851007        3.5710610542
  H         2.3812937676        6.7776486515        3.1857946844
 Pb         5.2720927159        5.3238215171       -0.2231375481
 Br         8.0961101780        5.1935979847       -0.3057789635
 Br         5.2401923067        8.0623189797       -0.0114133277
 Br         5.3313356213        5.1624630695        2.5730868005
  C         7.8941702500        7.9145160118        3.1926329774
  N         7.9069774817        8.1841330822        1.7028650786
  H         7.7694957367        9.1941970888        1.5097694753
  H         7.1203747187        7.6818865725        1.2394853547
  H         8.8013888526        7.8883687384        1.2525150970
  H         7.1731881732        8.5822530251        3.6695315574
  H         8.8944065288        8.0964009744        3.6083944245
  H         7.5930942210        6.8710320579        3.3663324410
 Pb        -0.1525467838       -0.1582892142        5.5369804364
 Br         2.5377288718       -0.3919951547        5.2972036404
 Br        -0.0627354538        2.5137415853        5.2989143029
 Br        -0.1979838609       -0.1909571387        8.2276904659
  C         2.5553525166        2.4687918630        8.6907007323
  N         2.5143622324        2.9416282879        7.2634083635
  H         2.5068704233        3.9712818885        7.1824381834
  H         1.6603403078        2.5971494535        6.7679568302
  H         3.3646021322        2.6119242741        6.7491517378
  H         1.6271456517        2.7632465435        9.1961964603
  H         3.4080235202        2.9361414864        9.1943783758
  H         2.6631411392        1.3734749540        8.7034337844
 Pb         5.3035933941       -0.2752266154        5.4684137287
 Br         8.1650106140       -0.1795240624        5.5006280485
 Br         5.2846891311        2.4852783576        5.6657298166
 Br         5.2153556323       -0.4992438706        8.1729789688
  C         7.9004564064        2.3894520655        8.7367127659
  N         8.0329769328        2.7677304971        7.2836331128
  H         7.8963782888        3.7868177660        7.1378593495
  H         7.2715062221        2.3103203362        6.7364375193
  H         8.9587770276        2.5199354236        6.8808427552
  H         7.1566127244        3.0430290013        9.1920064797
  H         8.8705891319        2.4856325676        9.2432243628
  H         7.5322101528        1.3559514494        8.8120592850
 Pb        -0.2903897044        5.1110228176        5.4040226782
 Br         2.4541216374        5.3889412505        5.2075800791
 Br        -0.5385984024        7.9576538562        5.5589908101
 Br        -0.2163782066        5.2268181397        8.2170733095
  C         2.4909132122        7.6205811096        8.5803122207
  N         2.4868409814        8.2068792119        7.1921076723
  H         2.4704644564        9.2428309484        7.1736572902
  H         1.6397370449        7.8903502624        6.6759983964
  H         3.3374785179        7.8981564673        6.6731043230
  H         1.5908545439        7.9288953374        9.1271801307
  H         3.4015266330        7.9176002152        9.1143200600
  H         2.4739760411        6.5315773724        8.4630516454
 Pb         5.2835504450        5.2166473259        5.2908344134
 Br         8.1193967127        5.2521439755        5.5277616183
 Br         5.2745243555        8.0117174844        5.1072336052
 Br         5.1603138716        5.4400024365        8.2691977398
  C         7.8849233305        7.6679225346        8.6572569459
  N         7.8742888192        8.2325999708        7.2612424161
  H         7.7135539365        9.2534478262        7.2347296330
  H         7.1145270477        7.7988563824        6.7015461478
  H         8.7945782986        8.0534312607        6.7893609621
  H         7.1008472726        8.1502827488        9.2521933246
  H         8.8721854802        7.8001139922        9.1252641344
  H         7.6772797229        6.5933148715        8.5902950236
      96
 i =       50, E =      -805.5803744651
 Pb        -0.2507555005       -0.1841335722       -0.1001503504
 Br         2.5233448485       -0.2642857946       -0.1276666906
 Br        -0.0109075261        2.6216718070       -0.0186202600
 Br        -0.3350645732       -0.3089288412        2.6829382220
  C         2.5940081786        2.6182434516        3.1960920806
  N         2.6198839391        2.8705470181        1.7154140329
  H         2.6184649007        3.8854253014        1.4907010563
  H         1.7673021240        2.4716317541        1.2600154202
  H         3.4555829583        2.4582133555        1.2593246691
  H         1.6942235547        3.0893000207        3.5991501609
  H         3.4697540552        3.0773998015        3.6509400482
  H         2.5799351015        1.5343073355        3.3811378301
 Pb         5.3129417449       -0.2411678949       -0.1625574582
 Br         8.0503292746       -0.1249850538       -0.2354068785
 Br         5.2698421658        2.5398603693       -0.4188967611
 Br         5.3825329231       -0.0650078661        2.6506247536
  C         7.8554890662        2.6096778671        3.2669487301
  N         7.9054498314        2.7747805243        1.7645150937
  H         7.8216141668        3.7737345430        1.4773708893
  H         7.1261314713        2.2692146959        1.2979265203
  H         8.7960949186        2.4197573722        1.3661147470
  H         7.0632245599        3.2461137278        3.6534995671
  H         8.8101860791        2.9336456509        3.6894658097
  H         7.6222988113        1.5663922711        3.5114126446
 Pb        -0.2948464362        5.4203056470       -0.1564125267
 Br         2.4696297036        5.5383585622       -0.1631120822
 Br        -0.6061223428        8.1798041274       -0.2851439931
 Br        -0.4292111340        5.4404802683        2.6199362011
  C         2.4164053871        7.8750311682        3.1145734198
  N         2.4079956239        8.2552545896        1.6655251596
  H         2.4643063885        9.2807197954        1.5137946610
  H         1.5623417947        7.8987699160        1.1875631839
  H         3.2465816319        7.8475916455        1.1975468127
  H         1.5652861734        8.3327575862        3.6209294936
  H         3.3530703683        8.2334384888        3.5579207972
  H         2.3693811159        6.7813819050        3.1800116245
 Pb         5.2593887592        5.2940126069       -0.1934370516
 Br         8.0473013277        5.1945701465       -0.3160077327
 Br         5.2272298850        8.1066265389        0.0002799496
 Br         5.3268514087        5.1498619703        2.5591514033
  C         7.8769256569        7.9145978268        3.1867988772
  N         7.8858072702        8.1813142516        1.7009773068
  H         7.7479285853        9.1903124209        1.4926956270
  H         7.1059596276        7.6755129503        1.2351160442
  H         8.7740072113        7.8823001579        1.2506601319
  H         7.1587301212        8.5947295413        3.6526547875
  H         8.8731309847        8.0997974850        3.5992844333
  H         7.5652546964        6.8747882905        3.3633908334
 Pb        -0.2143176413       -0.2791924237        5.4608359759
 Br         2.5451452929       -0.3831106792        5.2789488828
 Br        -0.0447229203        2.4480294755        5.2688299995
 Br        -0.1956611679       -0.1758037919        8.2266720253
  C         2.5453396286        2.4693718770        8.6731507061
  N         2.5038589863        2.9396269660        7.2484264858
  H         2.4963470242        3.9687092381        7.1576608520
  H         1.6564082100        2.5917230590        6.7535680943
  H         3.3507285696        2.6112949773        6.7342020768
  H         1.6202299742        2.7679045489        9.1743004705
  H         3.3940506256        2.9482018248        9.1698443431
  H         2.6609540074        1.3758866505        8.6866767416
 Pb         5.3352911697       -0.3249715587        5.3897291748
 Br         8.1353811980       -0.1657137360        5.4972257842
 Br         5.2692955800        2.4601958747        5.6593989988
 Br         5.1943258723       -0.5071699081        8.1989123974
  C         7.8808062701        2.3845009342        8.7198961403
  N         8.0164742500        2.7627365193        7.2709863054
  H         7.8780172686        3.7810877322        7.1138573995
  H         7.2601987648        2.3029353761        6.7224653104
  H         8.9346476631        2.5122334995        6.8664365126
  H         7.1423876278        3.0560044743        9.1668380045
  H         8.8473853237        2.4835927953        9.2212231374
  H         7.5039421562        1.3550042895        8.7930202587
 Pb        -0.2935205022        5.2257318299        5.4211864124
 Br         2.4842203083        5.3870734228        5.1795008911
 Br        -0.5349855871        8.0126502964        5.5636452332
 Br        -0.2188496870        5.2196597963        8.1769716032
  C         2.4805223706        7.6180622774        8.5601420929
  N         2.4795094552        8.2048400378        7.1747366800
  H         2.4611203731        9.2398036607        7.1521204480
  H         1.6357036584        7.8877584282        6.6590325928
  H         3.3269827204        7.8975177922        6.6556348685
  H         1.5848671423        7.9298377653        9.1046832461
  H         3.3892913424        7.9174739407        9.0901334222
  H         2.4654878869        6.5301221883        8.4436875657
 Pb         5.2564861349        5.2675535741        5.3764905779
 Br         8.0549256891        5.2442159943        5.5071521104
 Br         5.2605965431        8.0343195634        5.0848209573
 Br         5.1478852321        5.4504528269        8.1284800187
  C         7.8615128885        7.6642342183        8.6388018332
  N         7.8518326563        8.2333562482        7.2474345187
  H         7.6873465212        9.2533281037        7.2112324241
  H         7.0972865963        7.7960279705        6.6861555128
  H         8.7654465454        8.0538036331        6.7713122067
  H         7.0823867484        8.1561073875        9.2296954713
  H         8.8468108110        7.7981768021        9.0997244397
  H         7.6475215990        6.5917267921        8.5712335653
      96
 i =       51, E =      -805.4775474379
 Pb        -0.3222942161       -0.1128453115       -0.1232684127
 Br         2.4661834100       -0.2748831320       -0.1284044802
 Br         0.0011007750        2.6206955700        0.0105002100
 Br        -0.3216169477       -0.3117395098        2.6216868129
  C         2.6009347761        2.6128004452        3.1858997239
  N         2.6302484918        2.8578079701        1.7101948825
  H         2.6248145176        3.8675978789        1.4649687570
  H         1.7774743665        2.4612309902        1.2537658526
  H         3.4631808241        2.4426434587        1.2532057671
  H         1.6991876636        3.0985603836        3.5750816939
  H         3.4799173185        3.0831334175        3.6276710476
  H         2.5805181436        1.5356230131        3.3744868332
 Pb         5.2694393367       -0.2535194913       -0.1405247866
 Br         8.2098414170       -0.1253217311       -0.2474943952
 Br         5.2738982703        2.4863438058       -0.4463695039
 Br         5.4043166520       -0.0300986340        2.5146894284
  C         7.8696567727        2.6011192757        3.2572011810
  N         7.9136461501        2.7576653825        1.7603308513
  H         7.8346015658        3.7511327880        1.4516740737
  H         7.1357812497        2.2519056595        1.2934793752
  H         8.8040405557        2.3959809085        1.3642424569
  H         7.0733617519        3.2527808589        3.6263665365
  H         8.8243237312        2.9401491475        3.6714978912
  H         7.6263091901        1.5637049269        3.5088075295
 Pb        -0.3267191668        5.3283089809       -0.2052607343
 Br         2.5166634720        5.5439957520       -0.1450716568
 Br        -0.6170563950        8.1662039487       -0.3120025731
 Br        -0.4243400532        5.4413421913        2.6228938909
  C         2.4097718005        7.8646297148        3.1051510198
  N         2.3979789467        8.2345661618        1.6590033252
  H         2.4524580125        9.2559740348        1.4903853858
  H         1.5526729536        7.8803626544        1.1809600657
  H         3.2362667245        7.8255222508        1.1915119145
  H         1.5552726094        8.3283762547        3.6029297728
  H         3.3515661865        8.2319448031        3.5352846571
  H         2.3605630013        6.7761426856        3.1706953285
 Pb         5.2577189245        5.3338349436       -0.2888615076
 Br         8.0404532987        5.1733697565       -0.3330494004
 Br         5.2455467515        8.0819764955        0.0235347487
 Br         5.3551999341        5.1157324769        2.6181386617
  C         7.8980612983        7.9018067948        3.1757038545
  N         7.8974532323        8.1568369631        1.6939804582
  H         7.7585396305        9.1604328727        1.4643758100
  H         7.1212930834        7.6442740070        1.2269257675
  H         8.7836522039        7.8492058314        1.2471935692
  H         7.1790482305        8.5967292280        3.6234758724
  H         8.8940408814        8.0882449220        3.5846306966
  H         7.5617858921        6.8706775066        3.3603619827
 Pb        -0.2836717760       -0.4967859737        5.3906127197
 Br         2.6188759728       -0.3804912468        5.2421627330
 Br        -0.0199688188        2.4786325124        5.2193464439
 Br        -0.1931032311       -0.1478368579        8.2572807827
  C         2.5435555280        2.4702958819        8.6411357964
  N         2.5012419533        2.9298518793        7.2174730841
  H         2.4926564547        3.9558137566        7.1143031453
  H         1.6560723449        2.5753104161        6.7258896079
  H         3.3520714742        2.6063898017        6.7057694350
  H         1.6152706901        2.7695896172        9.1368409749
  H         3.3912081502        2.9653019273        9.1272188116
  H         2.6756642025        1.3818793412        8.6606545305
 Pb         5.3790221101       -0.3570877523        5.4431748348
 Br         8.0732666591       -0.1468384940        5.4859283994
 Br         5.2791559264        2.4835371857        5.6568679555
 Br         5.1975930218       -0.5351637602        8.1597655367
  C         7.8941648896        2.3764056655        8.6893804431
  N         8.0391787204        2.7458904560        7.2436500454
  H         7.8978621104        3.7602235768        7.0735758975
  H         7.2819359981        2.2830844765        6.6975471291
  H         8.9553866762        2.4927077930        6.8401964744
  H         7.1598977895        3.0702785175        9.1228210889
  H         8.8645429712        2.4700166992        9.1856099425
  H         7.4993035634        1.3566522415        8.7593788409
 Pb        -0.2763248786        5.3244950974        5.3264851670
 Br         2.4941513407        5.3794319834        5.1517848051
 Br        -0.5320583456        8.0439932554        5.5762503709
 Br        -0.2233153773        5.1921649289        8.2047771116
  C         2.4772003166        7.5974869042        8.5254523916
  N         2.4818971596        8.1793523646        7.1421213034
  H         2.4607471324        9.2111639555        7.1121627959
  H         1.6363785866        7.8610318152        6.6275592985
  H         3.3323418622        7.8785222375        6.6250645180
  H         1.5815463807        7.9156598476        9.0660530009
  H         3.3909808520        7.8981915701        9.0489445030
  H         2.4658031082        6.5131282735        8.4091339577
 Pb         5.2646190241        5.2469086747        5.3231531175
 Br         8.0130672404        5.2174099150        5.4905036852
 Br         5.2670314856        8.0140437669        5.0340611278
 Br         5.1553634382        5.4606304972        8.1212298873
  C         7.8651521406        7.6436744953        8.6055653435
  N         7.8593849298        8.2140350282        7.2191184889
  H         7.6883535843        9.2307004394        7.1714331757
  H         7.1054906394        7.7722236943        6.6590524786
  H         8.7721177512        8.0383303840        6.7375848930
  H         7.0912034764        8.1492585951        9.1938144435
  H         8.8584635768        7.7722413218        9.0536126252
  H         7.6401078779        6.5768283751        8.5376023865
      96
 i =       52, E =      -805.5961182799
 Pb        -0.2564040957       -0.1609759495       -0.1230631008
 Br         2.5190579235       -0.2775742766       -0.1227632609
 Br         0.0021337740        2.6095146307        0.0177304585
 Br        -0.3390572746       -0.3280386787        2.6568590136
  C         2.6074318627        2.6200967613        3.1898198236
  N         2.6380909649        2.8540612106        1.7094044468
  H         2.6314121666        3.8630885954        1.4705133970
  H         1.7815595078        2.4531963913        1.2596908648
  H         3.4733973163        2.4335127749        1.2582830151
  H         1.7057464207        3.1001197532        3.5816707192
  H         3.4861629613        3.0817284286        3.6394124651
  H         2.5830392703        1.5421508744        3.3888574538
 Pb         5.2959129243       -0.2548476564       -0.2046645468
 Br         8.0958081591       -0.1152619229       -0.2462049214
 Br         5.2688370646        2.5089145223       -0.4644192690
 Br         5.4072810794       -0.0257257567        2.6174791874
  C         7.8743419229        2.6080760809        3.2617043924
  N         7.9218181269        2.7521388522        1.7593832987
  H         7.8431927538        3.7443403739        1.4575080975
  H         7.1385729615        2.2445249815        1.3012360283
  H         8.8141579185        2.3825218566        1.3693138606
  H         7.0781067840        3.2474747419        3.6376921587
  H         8.8298291946        2.9415833828        3.6797145903
  H         7.6373589432        1.5710119742        3.5223554072
 Pb        -0.3190098580        5.3738164477       -0.1610283652
 Br         2.4853755140        5.5400053043       -0.1434563031
 Br        -0.6185457350        8.1702623816       -0.3270312299
 Br        -0.4346931275        5.4465853099        2.6113795348
  C         2.4084753043        7.8642978248        3.1096722380
  N         2.3992386518        8.2274646482        1.6599265926
  H         2.4517979781        9.2486639817        1.4961675965
  H         1.5499744887        7.8703353147        1.1864128017
  H         3.2383044254        7.8139153423        1.1955169710
  H         1.5558062074        8.3265066039        3.6114983208
  H         3.3493309109        8.2303008152        3.5429504333
  H         2.3590950048        6.7747846049        3.1846594073
 Pb         5.2760054553        5.2986462718       -0.2280680612
 Br         8.0649469630        5.1582816600       -0.3367909525
 Br         5.2474173721        8.0751926047        0.0358598423
 Br         5.3549958944        5.1004335545        2.5615194452
  C         7.9022122627        7.9024444605        3.1818210382
  N         7.9068813008        8.1441442285        1.6941693445
  H         7.7673026557        9.1474145624        1.4684690145
  H         7.1257992666        7.6317639223        1.2354047528
  H         8.7955519355        7.8344061255        1.2492559632
  H         7.1897274600        8.5966088295        3.6329752828
  H         8.9022568196        8.0848788497        3.5897825197
  H         7.5700780305        6.8729172710        3.3762061089
 Pb        -0.2206270997       -0.3343081869        5.4405143258
 Br         2.5653825977       -0.3981594031        5.2505238150
 Br        -0.0253185238        2.4638628910        5.2164595848
 Br        -0.1933963383       -0.1477950962        8.2291669279
  C         2.5470667019        2.4769357885        8.6634419025
  N         2.5041159022        2.9289591085        7.2352662745
  H         2.4925156283        3.9544555273        7.1342746827
  H         1.6577839317        2.5702121376        6.7443854833
  H         3.3571354827        2.6028325148        6.7264042849
  H         1.6159931357        2.7704245810        9.1598127760
  H         3.3917398790        2.9725363262        9.1523707912
  H         2.6838842142        1.3878887608        8.6915045660
 Pb         5.3430041373       -0.3278349319        5.4158423261
 Br         8.1481910296       -0.1505898789        5.4961424534
 Br         5.2835989220        2.4657516305        5.6837323303
 Br         5.1910074188       -0.5499468428        8.1911429479
  C         7.9018353378        2.3806781486        8.7112358634
  N         8.0485503398        2.7416714607        7.2610487717
  H         7.9109986431        3.7558839312        7.0928375813
  H         7.2879659708        2.2782499847        6.7189216262
  H         8.9675690937        2.4843257285        6.8605559160
  H         7.1703199289        3.0685919520        9.1469355551
  H         8.8731576866        2.4649484841        9.2118770272
  H         7.5038955950        1.3622586448        8.7883419768
 Pb        -0.2909908890        5.2274142463        5.3803962685
 Br         2.4863152927        5.3771353108        5.1617164792
 Br        -0.5492850483        7.9871572942        5.5970520982
 Br        -0.2122819486        5.1770317647        8.1774319571
  C         2.4813657982        7.5916536298        8.5474298116
  N         2.4856670402        8.1690521089        7.1605663350
  H         2.4620400623        9.2016175229        7.1332819657
  H         1.6409055479        7.8476340259        6.6451721527
  H         3.3385201024        7.8689944625        6.6449304832
  H         1.5830728734        7.9096109973        9.0875906746
  H         3.3938509763        7.8919287934        9.0744599555
  H         2.4666259877        6.5060955334        8.4353845056
 Pb         5.2683115430        5.2430045059        5.3640332278
 Br         8.0687027562        5.2127233756        5.5062119850
 Br         5.2739265762        7.9959290241        5.0311252324
 Br         5.1468588334        5.4620364073        8.1212954447
  C         7.8691611118        7.6403590597        8.6267109505
  N         7.8584063933        8.2049340233        7.2360271211
  H         7.6938876011        9.2218575312        7.1966484799
  H         7.1027750702        7.7643949439        6.6772769348
  H         8.7757490435        8.0288270602        6.7594115805
  H         7.0987637734        8.1445073721        9.2208636401
  H         8.8648942957        7.7615332418        9.0765838341
  H         7.6431274547        6.5732283027        8.5646221929
      96
 i =       53, E =      -805.5611493450
 Pb        -0.3023976352       -0.1799918214       -0.0855064126
 Br         2.5180207123       -0.2933665353       -0.1340144408
 Br         0.0070511453        2.6290583446        0.0414435574
 Br        -0.3495780971       -0.3580096208        2.6840902070
  C         2.6106688195        2.6293048212        3.1929881097
  N         2.6454980319        2.8442821743        1.7070152070
  H         2.6384204571        3.8527420744        1.4616875812
  H         1.7885133422        2.4379476759        1.2639453107
  H         3.4789468616        2.4173845484        1.2612541395
  H         1.7121040214        3.1144758203        3.5798166344
  H         3.4867874586        3.0856237103        3.6457299034
  H         2.5784968154        1.5512341692        3.4080657968
 Pb         5.3402158061       -0.2264286553       -0.0582516714
 Br         8.0885541636       -0.1075593462       -0.2620419782
 Br         5.2432001951        2.5413424525       -0.5204392787
 Br         5.3936302270       -0.0061302472        2.6360538033
  C         7.8574251688        2.6133269129        3.2684707761
  N         7.9073698430        2.7371583462        1.7608755929
  H         7.8346571346        3.7274314254        1.4503320665
  H         7.1228692708        2.2257957787        1.3102285969
  H         8.7937157207        2.3555052724        1.3727263551
  H         7.0624372324        3.2504627078        3.6409562579
  H         8.8110936119        2.9516992012        3.6834366062
  H         7.6269605861        1.5778650707        3.5421338886
 Pb        -0.2644545860        5.4428122248       -0.1773850337
 Br         2.4621996454        5.5403394029       -0.1298578964
 Br        -0.6274439607        8.0941047143       -0.3698796490
 Br        -0.4563903748        5.4601396963        2.6307180809
  C         2.3935894125        7.8664222732        3.1143051551
  N         2.3827604276        8.2148631120        1.6595564331
  H         2.4369184741        9.2365535489        1.4917106944
  H         1.5347214760        7.8528182582        1.1885799842
  H         3.2194950987        7.7954629372        1.1987999017
  H         1.5445555447        8.3318981653        3.6161564099
  H         3.3314079302        8.2370774241        3.5457279556
  H         2.3447033850        6.7753839332        3.2031353939
 Pb         5.2536785571        5.2484171635       -0.2005671607
 Br         8.0322343990        5.1304314095       -0.3535144805
 Br         5.2412166416        8.0449065334        0.0610370041
 Br         5.3517002055        5.0644598964        2.5691675311
  C         7.8891377566        7.9040608906        3.1877746129
  N         7.8971184839        8.1204304972        1.6918975701
  H         7.7576641177        9.1233503777        1.4562301696
  H         7.1146131295        7.6034866277        1.2440704878
  H         8.7832284477        7.8043844757        1.2486440286
  H         7.1881463048        8.6126051445        3.6345576527
  H         8.8896665035        8.0829746298        3.5924126229
  H         7.5540005530        6.8794652440        3.3992206787
 Pb        -0.2158290987       -0.2800889825        5.4660058614
 Br         2.5697190537       -0.4191755391        5.2539098222
 Br        -0.0118901998        2.3903770320        5.1820120030
 Br        -0.1825111100       -0.1241470368        8.1847708100
  C         2.5411305534        2.4881976312        8.6849421894
  N         2.4951328972        2.9245739040        7.2497707386
  H         2.4787774060        3.9510758282        7.1409718339
  H         1.6539977075        2.5564748839        6.7585777790
  H         3.3493602344        2.5968759002        6.7452345774
  H         1.6083261019        2.7760433441        9.1785629919
  H         3.3766058244        2.9986956590        9.1717363291
  H         2.6936331504        1.3991722442        8.7278645450
 Pb         5.3680502354       -0.3219364909        5.3679389419
 Br         8.1038262606       -0.1489395519        5.5180321291
 Br         5.2721686754        2.4183596213        5.7348884963
 Br         5.1544263903       -0.5978982283        8.1031489047
  C         7.8914857427        2.3811814080        8.7317167777
  N         8.0460411473        2.7289910134        7.2774141735
  H         7.9105993122        3.7437917436        7.1028384348
  H         7.2849528873        2.2630763464        6.7392035619
  H         8.9617160670        2.4628221262        6.8789584088
  H         7.1696558441        3.0786045463        9.1628293990
  H         8.8584666431        2.4550796799        9.2374249252
  H         7.4792471664        1.3681868755        8.8178736483
 Pb        -0.2780570735        5.1959942377        5.4417478640
 Br         2.5021448246        5.3729618886        5.1682173951
 Br        -0.5609219597        8.0259839390        5.6282615060
 Br        -0.2027977843        5.1309499004        8.1552570430
  C         2.4771927042        7.5803441326        8.5658162962
  N         2.4822367010        8.1493658466        7.1736239516
  H         2.4525513725        9.1838363643        7.1475882352
  H         1.6422490398        7.8229110686        6.6554750606
  H         3.3363293264        7.8511201004        6.6611573088
  H         1.5792257160        7.9037599973        9.1028897161
  H         3.3846244571        7.8833221787        9.0963476562
  H         2.4575093166        6.4919335770        8.4618029379
 Pb         5.2516332159        5.2407659245        5.3515096636
 Br         8.0456878026        5.1967009766        5.5215277687
 Br         5.2650528589        8.0213508139        4.9976686455
 Br         5.1223178398        5.4819780300        8.1198692100
  C         7.8472901963        7.6312261177        8.6452979611
  N         7.8284196918        8.1899508882        7.2505086905
  H         7.6699131070        9.2088191994        7.2138421459
  H         7.0753438032        7.7498891897        6.6911691805
  H         8.7483560226        8.0159830095        6.7762979320
  H         7.0885616548        8.1436679999        9.2462497070
  H         8.8436837364        7.7435769380        9.0917653403
  H         7.6108667731        6.5639819485        8.5904603952
      96
 i =       54, E =      -805.6125057622
 Pb        -0.2699655309       -0.1698792481       -0.1129009296
 Br         2.5191305685       -0.2970399464       -0.1255179478
 Br         0.0149008553        2.6097803544        0.0693191883
 Br        -0.3519979731       -0.3744292757        2.6555712700
  C         2.6126740236        2.6337595436        3.1911962011
  N         2.6530787973        2.8398200414        1.7053645819
  H         2.6429295305        3.8469058984        1.4486177459
  H         1.7968857846        2.4307998544        1.2644441504
  H         3.4820183067        2.4079028984        1.2600016996
  H         1.7163115134        3.1283966062        3.5707280576
  H         3.4887875135        3.0926695607        3.6401881414
  H         2.5754209834        1.5576167740        3.4126129339
 Pb         5.3077021471       -0.2274197052       -0.1373176639
 Br         8.0598081363       -0.1016612601       -0.2668439095
 Br         5.2337637520        2.4942783631       -0.5420471581
 Br         5.4025515319        0.0231914617        2.6195108403
  C         7.8517663491        2.6139743367        3.2691284154
  N         7.8993118770        2.7282520476        1.7624739021
  H         7.8315807606        3.7168048875        1.4358485515
  H         7.1168584711        2.2159601678        1.3125824329
  H         8.7815934589        2.3405702475        1.3747884181
  H         7.0556548598        3.2586142179        3.6326628471
  H         8.8033344866        2.9617783471        3.6788309170
  H         7.6202887458        1.5809401355        3.5491143583
 Pb        -0.2890072968        5.3838516689       -0.1804544170
 Br         2.4746688013        5.5523255753       -0.1178721778
 Br        -0.6400676165        8.1534478325       -0.3988359524
 Br        -0.4544736514        5.4806906397        2.6150365624
  C         2.3834114100        7.8728504526        3.1136824393
  N         2.3715390644        8.2141908905        1.6589449071
  H         2.4263009719        9.2354025879        1.4802830864
  H         1.5256698813        7.8501869289        1.1886372702
  H         3.2053336616        7.7917494048        1.1984967317
  H         1.5358662556        8.3430841489        3.6120527887
  H         3.3210521876        8.2489956177        3.5385460912
  H         2.3344960939        6.7825277650        3.2072945856
 Pb         5.2390357667        5.2685092502       -0.2247394706
 Br         8.0413554365        5.1226947585       -0.3669141375
 Br         5.2445495461        8.0586285465        0.0929810927
 Br         5.3587355563        5.0418290409        2.5576037259
  C         7.8875863448        7.9110068249        3.1862145797
  N         7.8936058305        8.1157904829        1.6899065978
  H         7.7538093156        9.1166050564        1.4417616498
  H         7.1136154664        7.5906752490        1.2453818934
  H         8.7751814168        7.7913191241        1.2486030063
  H         7.1918026355        8.6307163808        3.6234777692
  H         8.8873757219        8.0881581327        3.5887065352
  H         7.5421665852        6.8908483040        3.4071586952
 Pb        -0.2228326623       -0.3149335127        5.4324013359
 Br         2.5643852462       -0.4225979959        5.2422345354
 Br         0.0055171119        2.4470995322        5.1504938394
 Br        -0.1835963560       -0.1047792477        8.2292714349
  C         2.5358778522        2.4966093185        8.6826106792
  N         2.4896971720        2.9229054272        7.2447392347
  H         2.4695615264        3.9493741249        7.1281138405
  H         1.6522911520        2.5486003589        6.7550443956
  H         3.3445968814        2.5955278065        6.7428621714
  H         1.6028184257        2.7819688045        9.1740619849
  H         3.3656451070        3.0205947704        9.1641198465
  H         2.7006525180        1.4088140999        8.7336994173
 Pb         5.3401858215       -0.3302386766        5.3517440106
 Br         8.1212632055       -0.1397289260        5.5227526834
 Br         5.2677399170        2.4595434941        5.7560005382
 Br         5.1481033652       -0.6271089139        8.1667403168
  C         7.8888151927        2.3799685885        8.7300431617
  N         8.0500160336        2.7204769110        7.2756306754
  H         7.9140184922        3.7349419827        7.0924867842
  H         7.2894963823        2.2535446158        6.7388961415
  H         8.9621846896        2.4502934078        6.8777886896
  H         7.1732162059        3.0922282997        9.1529305193
  H         8.8535349387        2.4490445059        9.2359167929
  H         7.4626638066        1.3721001505        8.8175979155
 Pb        -0.2744046970        5.2078786617        5.4053413863
 Br         2.4798986136        5.3774327584        5.1571946412
 Br        -0.5660700889        7.9810913970        5.6556856529
 Br        -0.1980343017        5.1164284882        8.1831655882
  C         2.4727048110        7.5777525199        8.5614140430
  N         2.4810111944        8.1436365297        7.1682623263
  H         2.4464942138        9.1784857580        7.1377200277
  H         1.6440791848        7.8131399018        6.6493698596
  H         3.3348228578        7.8468262265        6.6573239319
  H         1.5762302726        7.9060269411        9.0955687184
  H         3.3791394028        7.8826409569        9.0905272575
  H         2.4520089711        6.4887915116        8.4614240396
 Pb         5.2503213102        5.2371027532        5.3580095337
 Br         8.0427143141        5.1922896205        5.5230985583
 Br         5.2642225829        7.9832056295        4.9635524017
 Br         5.1132107947        5.5015567051        8.1235183080
  C         7.8347991603        7.6298508931        8.6410682684
  N         7.8136782121        8.1892280132        7.2470201191
  H         7.6548826288        9.2082859577        7.2071145361
  H         7.0638675422        7.7455652899        6.6873725167
  H         8.7315958336        8.0139607500        6.7720191129
  H         7.0838421846        8.1515231941        9.2436344709
  H         8.8328333230        7.7377923916        9.0805735052
  H         7.5900071574        6.5639802670        8.5893160940
      96
 i =       55, E =      -805.5816363017
 Pb        -0.2436175589       -0.1506176573       -0.1441477868
 Br         2.4947117778       -0.3019033489       -0.1044661189
 Br         0.0329687750        2.6013997798        0.1332988194
 Br        -0.3648395168       -0.4184256297        2.6435232821
  C         2.6383741079        2.6341334843        3.1843887164
  N         2.6914729267        2.8145585432        1.6974296544
  H         2.6735531659        3.8128129057        1.4254614653
  H         1.8260898536        2.4012220328        1.2679465882
  H         3.5203579174        2.3725038069        1.2594183591
  H         1.7376350891        3.1449033372        3.5444576031
  H         3.5200080925        3.0910669308        3.6291424722
  H         2.5840592326        1.5676742547        3.4208342413
 Pb         5.2607661595       -0.3137721585       -0.3293783991
 Br         8.1374012773       -0.0856559519       -0.2710881455
 Br         5.2362189817        2.5264218458       -0.6061056865
 Br         5.4513872364        0.1059314803        2.5670980760
  C         7.8831747449        2.6092358300        3.2652261888
  N         7.9266689105        2.6915965705        1.7566121794
  H         7.8709955715        3.6707022166        1.4115210494
  H         7.1351037780        2.1806347166        1.3199715744
  H         8.8143585669        2.2905470016        1.3818422138
  H         7.0797778719        3.2538194124        3.6157183848
  H         8.8384328980        2.9676201625        3.6675814767
  H         7.6536065035        1.5854924928        3.5655892724
 Pb        -0.3603958682        5.3446371756       -0.1321175420
 Br         2.4925155993        5.5517695036       -0.0938613315
 Br        -0.6563356061        8.0946921946       -0.4714872879
 Br        -0.4552131858        5.5030797107        2.6158735710
  C         2.3720706149        7.8519453724        3.1103794671
  N         2.3544212489        8.1704306467        1.6535704190
  H         2.4151028557        9.1850291375        1.4604589493
  H         1.5036405673        7.8039500987        1.1890491548
  H         3.1947115050        7.7439534235        1.2021292000
  H         1.5209915310        8.3255199970        3.6030457908
  H         3.3172586746        8.2370063823        3.5206306785
  H         2.3259201906        6.7681604955        3.2174240145
 Pb         5.3211875102        5.2562353584       -0.2444597499
 Br         8.0590862559        5.0676110820       -0.3984386832
 Br         5.2775719556        8.0010940542        0.1673750719
 Br         5.3983223572        4.9588984084        2.5626558220
  C         7.9320751460        7.8929844948        3.1816191054
  N         7.9341806598        8.0628704745        1.6819115577
  H         7.7936668994        9.0532086498        1.4129605469
  H         7.1501515962        7.5248441685        1.2518345100
  H         8.8177418592        7.7212563723        1.2493350136
  H         7.2419702969        8.6262049406        3.5977553709
  H         8.9396129137        8.0614115386        3.5791922011
  H         7.5623070338        6.8876173931        3.4240101880
 Pb        -0.1972580515       -0.3554850550        5.4687873398
 Br         2.5407269997       -0.4311603437        5.1959948206
 Br         0.0331788814        2.4447395577        5.0711978087
 Br        -0.1774895525       -0.0511325667        8.1610595208
  C         2.5387676398        2.5068259796        8.6770091073
  N         2.4892341376        2.9047840090        7.2322834838
  H         2.4620827438        3.9251123309        7.1015015856
  H         1.6529234089        2.5151483394        6.7487373096
  H         3.3556368093        2.5783406095        6.7413530830
  H         1.5955145789        2.7815708877        9.1622921394
  H         3.3609954298        3.0582264073        9.1454468190
  H         2.7339563623        1.4278669477        8.7482392266
 Pb         5.3523130202       -0.3399898450        5.5064766545
 Br         8.1504458122       -0.1208210725        5.5120032338
 Br         5.2864033148        2.4227602378        5.7948767900
 Br         5.1654388777       -0.6799224861        8.1988534770
  C         7.9277895411        2.3703172578        8.7247844219
  N         8.1040234506        2.6842171019        7.2673202814
  H         7.9734441311        3.6931178335        7.0721202688
  H         7.3371325100        2.2188649654        6.7364986605
  H         9.0237951521        2.4085289434        6.8794178850
  H         7.2212625896        3.1021488465        9.1308415679
  H         8.8987411080        2.4195592128        9.2323053134
  H         7.4720387531        1.3794406073        8.8157721794
 Pb        -0.3315422610        5.1900472206        5.3376119820
 Br         2.5021274810        5.3616700373        5.1284599406
 Br        -0.5805298356        7.9468757852        5.7140695639
 Br        -0.1773818001        5.0398670284        8.1592838245
  C         2.4771676877        7.5359658818        8.5522817447
  N         2.4943328492        8.0865086215        7.1549835923
  H         2.4483196257        9.1171449004        7.1184140518
  H         1.6553898374        7.7495223685        6.6373009370
  H         3.3577249585        7.7973563334        6.6508832540
  H         1.5749736894        7.8724237385        9.0781226526
  H         3.3906202960        7.8409474674        9.0770714817
  H         2.4531698095        6.4507109420        8.4620710528
 Pb         5.2842955802        5.2101290795        5.3583601784
 Br         8.1007056172        5.1519896158        5.5287987926
 Br         5.2918268000        7.9551666343        4.8661264919
 Br         5.1101406315        5.5217894845        8.0868172842
  C         7.8460952978        7.5921328158        8.6309638599
  N         7.8183384643        8.1441642973        7.2364033961
  H         7.6606608035        9.1590410184        7.1949965061
  H         7.0681883817        7.6975891419        6.6785314911
  H         8.7445377367        7.9699439942        6.7653781273
  H         7.1086331562        8.1288626128        9.2396166160
  H         8.8619581835        7.6817311043        9.0512552092
  H         7.5861937400        6.5347142716        8.5871442835
      96
 i =       56, E =      -805.6491133359
 Pb        -0.2640319054       -0.1656936244       -0.1587805430
 Br         2.5216088518       -0.3179502254       -0.1087260336
 Br         0.0415098866        2.5963060717        0.1883127957
 Br        -0.3725711036       -0.4615832223        2.6453776608
  C         2.6527730226        2.6385249757        3.1835394462
  N         2.7138950888        2.7943323171        1.6926757057
  H         2.6936818462        3.7876324617        1.4092317638
  H         1.8455087136        2.3752983412        1.2731345306
  H         3.5416736309        2.3435978022        1.2633656234
  H         1.7536648226        3.1596323275        3.5305306602
  H         3.5338417329        3.0893969949        3.6315749811
  H         2.5834674008        1.5771947177        3.4384646824
 Pb         5.2962781600       -0.2606127789       -0.2378945171
 Br         8.0941263022       -0.0803067558       -0.2913222982
 Br         5.2172394263        2.4641711343       -0.6823580839
 Br         5.4564186792        0.1480258346        2.6053209968
  C         7.8823006866        2.6078533650        3.2684827732
  N         7.9238459757        2.6614516922        1.7558087318
  H         7.8782225996        3.6341436105        1.3990588882
  H         7.1272290291        2.1495148736        1.3310092114
  H         8.8092679363        2.2473689195        1.3890578254
  H         7.0765742692        3.2488448702        3.6122569449
  H         8.8353866418        2.9745761806        3.6658690066
  H         7.6567781233        1.5898459422        3.5889495438
 Pb        -0.3284913041        5.3204168260       -0.1617978711
 Br         2.4712629837        5.5442228370       -0.0698119973
 Br        -0.6690791375        8.0799191241       -0.5377453110
 Br        -0.4769837661        5.5280688017        2.6006177250
  C         2.3537111775        7.8379039138        3.1128536582
  N         2.3300762835        8.1365239864        1.6520422580
  H         2.3975962591        9.1473929913        1.4515192762
  H         1.4805286475        7.7646754156        1.1913102135
  H         3.1716133489        7.7035863855        1.2085880589
  H         1.5051595287        8.3128865793        3.6047807067
  H         3.2990560482        8.2285072320        3.5161202067
  H         2.3113878766        6.7568134927        3.2364588899
 Pb         5.2964390455        5.2311404103       -0.2439199064
 Br         8.0774443199        5.0222656224       -0.4210741616
 Br         5.2815429921        7.9772872722        0.2225831653
 Br         5.4147969042        4.8909328530        2.5401377056
  C         7.9397689980        7.8780514871        3.1852735239
  N         7.9451299058        8.0170725396        1.6798076664
  H         7.8018323464        9.0018352722        1.3915942729
  H         7.1582537323        7.4720790971        1.2640630593
  H         8.8244454746        7.6638133437        1.2515378460
  H         7.2614193189        8.6286833198        3.5877138748
  H         8.9496155981        8.0413982155        3.5785993818
  H         7.5588931636        6.8839524521        3.4472595892
 Pb        -0.2177106331       -0.3195525988        5.4150638372
 Br         2.5707217929       -0.4472123417        5.1895667825
 Br         0.0494348182        2.4088524370        5.0126093560
 Br        -0.1620348844       -0.0041738043        8.2241443813
  C         2.5334278492        2.5162577763        8.6934794866
  N         2.4806393615        2.8903563286        7.2410539419
  H         2.4466289199        3.9080785882        7.0967662941
  H         1.6499227370        2.4878802265        6.7598382922
  H         3.3518510065        2.5639571839        6.7578643783
  H         1.5853167123        2.7819093103        9.1738268683
  H         3.3443404434        3.0905980204        9.1533746673
  H         2.7542070669        1.4432965604        8.7832006715
 Pb         5.3491280985       -0.3418279475        5.4294291350
 Br         8.1532914461       -0.1118144683        5.5346731684
 Br         5.2835399192        2.4262028632        5.8628789864
 Br         5.1381338287       -0.7537469563        8.1368855896
  C         7.9339373775        2.3625860876        8.7398651324
  N         8.1206151972        2.6559722023        7.2789092861
  H         7.9972287836        3.6620290664        7.0749450897
  H         7.3532074214        2.1898107273        6.7515204343
  H         9.0409102006        2.3728286595        6.8972061903
  H         7.2392935439        3.1090707706        9.1345421240
  H         8.9032711183        2.3969575688        9.2515870723
  H         7.4571031478        1.3846149879        8.8380372762
 Pb        -0.2830597967        5.1573076094        5.3756515754
 Br         2.5060216082        5.3469107171        5.1207217935
 Br        -0.5950416997        7.9132456507        5.7736814757
 Br        -0.1684816212        4.9716339753        8.1786558349
  C         2.4758005564        7.5037885033        8.5643522488
  N         2.4972201976        8.0426103257        7.1619210674
  H         2.4418719279        9.0714444361        7.1223817966
  H         1.6630404031        7.6964253316        6.6425713449
  H         3.3642447887        7.7559989704        6.6635432867
  H         1.5724804204        7.8479019068        9.0838431839
  H         3.3863968610        7.8107149433        9.0911860318
  H         2.4458520264        6.4189760075        8.4864799946
 Pb         5.2891102697        5.1949190250        5.3501118026
 Br         8.0571360569        5.1208770211        5.5445167046
 Br         5.2958744517        7.9111240329        4.8072604112
 Br         5.0927865234        5.5447837749        8.1163747252
  C         7.8288456974        7.5623327429        8.6418964245
  N         7.7926162518        8.1077012119        7.2448610470
  H         7.6419260420        9.1213242238        7.2049238667
  H         7.0448503280        7.6598383575        6.6877691703
  H         8.7227586584        7.9338429275        6.7780350819
  H         7.1081405322        8.1099827504        9.2597465084
  H         8.8513191310        7.6392904889        9.0501355744
  H         7.5565154137        6.5096977091        8.6079185886
      96
 i =       57, E =      -805.6472349096
 Pb        -0.2950746905       -0.1615719209       -0.0890460923
 Br         2.5078153181       -0.3449459101       -0.1237003353
 Br         0.0579414441        2.5499729693        0.3112239311
 Br        -0.3968628800       -0.5700040350        2.5991662699
  C         2.6809928361        2.6527014773        3.1756920497
  N         2.7525929594        2.7564276047        1.6806975261
  H         2.7349534224        3.7448712762        1.3660126766
  H         1.8847623968        2.3243557893        1.2768302747
  H         3.5775695287        2.2894774115        1.2701734861
  H         1.7872929048        3.2025763459        3.4898651790
  H         3.5580971793        3.0928933194        3.6280371612
  H         2.5763977973        1.5975331114        3.4657542504
 Pb         5.3254386225       -0.2025725693       -0.1182880980
 Br         8.0668900086       -0.0737400161       -0.3367457620
 Br         5.1799338312        2.4608984904       -0.8471054068
 Br         5.4527569636        0.2428253264        2.5760057203
  C         7.8622652338        2.6064440065        3.2719438197
  N         7.8995755035        2.6053641247        1.7577458454
  H         7.8743486757        3.5695691881        1.3630642782
  H         7.0975962790        2.0897448872        1.3524302148
  H         8.7709284781        2.1625711283        1.3989386938
  H         7.0527107989        3.2489022757        3.5945319657
  H         8.8099040102        2.9989044083        3.6515649859
  H         7.6478540351        1.5964960957        3.6288420490
 Pb        -0.2662725459        5.3149799718       -0.2227205607
 Br         2.5143926221        5.5411475123       -0.0204484168
 Br        -0.6972712343        8.0411877041       -0.6911109244
 Br        -0.5171277685        5.5996738856        2.6304387084
  C         2.3049161344        7.8287042603        3.1135179814
  N         2.2731638658        8.0879574206        1.6492482324
  H         2.3499512159        9.0959837577        1.4265827288
  H         1.4290868844        7.7057987272        1.1940526677
  H         3.1093609951        7.6378784762        1.2162867685
  H         1.4635921332        8.3086862991        3.6029211258
  H         3.2498767501        8.2356842491        3.4961911998
  H         2.2730989870        6.7481832209        3.2682684081
 Pb         5.1854987165        5.1415313065       -0.2426674951
 Br         8.0344154010        4.9423810761       -0.4691123986
 Br         5.2816437413        7.9168505517        0.3457971269
 Br         5.4438634880        4.7652863025        2.5429491742
  C         7.9440394169        7.8655969230        3.1859217130
  N         7.9566140837        7.9417533350        1.6734082979
  H         7.8055651049        8.9186265492        1.3419084100
  H         7.1661420758        7.3816944587        1.2884109457
  H         8.8233548378        7.5641922793        1.2512974183
  H         7.2898209952        8.6613460485        3.5553307052
  H         8.9514261800        8.0240622957        3.5711023111
  H         7.5370148637        6.8914525731        3.4854226580
 Pb        -0.2274193593       -0.3029755011        5.4182640464
 Br         2.5688089915       -0.4794149315        5.1642881360
 Br         0.0842356810        2.4458089053        4.8564983801
 Br        -0.1284111433        0.1061607638        8.1621488760
  C         2.5132784106        2.5442733436        8.7050441208
  N         2.4550355711        2.8675736612        7.2396605565
  H         2.4056439927        3.8842735766        7.0653784789
  H         1.6383005998        2.4350244834        6.7663106314
  H         3.3338481344        2.5385660750        6.7740309082
  H         1.5582858422        2.7886581691        9.1764193748
  H         3.2971453639        3.1695439055        9.1448563663
  H         2.7895309971        1.4800873336        8.8332532560
 Pb         5.3626804680       -0.3234321159        5.2080333591
 Br         8.1319536884       -0.0977770559        5.5642988820
 Br         5.2668691503        2.4494898732        6.0012576388
 Br         5.0725817843       -0.9053898956        8.2076455785
  C         7.9321511924        2.3469102799        8.7475642367
  N         8.1404674216        2.6069626727        7.2869260182
  H         8.0305894703        3.6121109065        7.0596178194
  H         7.3762353992        2.1325440385        6.7651484412
  H         9.0544138585        2.3007263549        6.9153762309
  H         7.2653766647        3.1336103836        9.1165116726
  H         8.8907067718        2.3582952758        9.2684493638
  H         7.4078292953        1.3920591532        8.8597883830
 Pb        -0.2588251063        5.1191177987        5.4057298917
 Br         2.4587136517        5.3292956071        5.0902900996
 Br        -0.6199431730        7.8249822262        5.8889025783
 Br        -0.1450139033        4.8271993267        8.1709883120
  C         2.4673266816        7.4564762469        8.5683629302
  N         2.4991600920        7.9743640342        7.1584814115
  H         2.4228769682        9.0042609238        7.1092474356
  H         1.6795993232        7.6036216054        6.6345895457
  H         3.3696989215        7.6892327059        6.6721329291
  H         1.5642184421        7.8204155042        9.0721530751
  H         3.3693480471        7.7696327431        9.0983527341
  H         2.4232806598        6.3669045087        8.5160162830
 Pb         5.2300328787        5.1525068387        5.3353901278
 Br         8.1164273358        5.0720798882        5.5658553119
 Br         5.2937795562        7.8406985541        4.6569064163
 Br         5.0517779547        5.6161233543        8.0753440487
  C         7.7721050330        7.5179640549        8.6426900821
  N         7.7256834673        8.0528441844        7.2441642049
  H         7.5797290305        9.0694552026        7.2053951978
  H         6.9813174697        7.6033833229        6.6914145603
  H         8.6556389546        7.8751934529        6.7815878932
  H         7.0885683344        8.0931415777        9.2772192058
  H         8.8031702538        7.5742155942        9.0224624871
  H         7.4711507507        6.4702999715        8.6282131496
      96
 i =       58, E =      -805.7410615213
 Pb        -0.2784550181       -0.1768282115       -0.1538080289
 Br         2.5175717767       -0.3619882585       -0.1163924168
 Br         0.0818910871        2.5571113986        0.4876912790
 Br        -0.4376029681       -0.7173424565        2.6039172719
  C         2.7324403021        2.6551317664        3.1571911660
  N         2.8273297817        2.6914814836        1.6606773539
  H         2.8054732292        3.6685354635        1.3054978989
  H         1.9520927346        2.2490601456        1.2795447551
  H         3.6499262691        2.2080131007        1.2698212567
  H         1.8434881582        3.2497806549        3.4245544136
  H         3.6135114748        3.0844631634        3.6102344922
  H         2.5825564237        1.6154462847        3.4858498459
 Pb         5.3059245659       -0.2183292754       -0.1674631735
 Br         8.0525960921       -0.0574592542       -0.3817625335
 Br         5.1594407929        2.3798867831       -1.0534131017
 Br         5.4954677176        0.4167099642        2.5442660213
  C         7.8780808898        2.5900395231        3.2672182414
  N         7.9049357066        2.5235114298        1.7567794617
  H         7.9078365024        3.4721019681        1.3061398699
  H         7.0929057845        2.0080432686        1.3721807304
  H         8.7633483314        2.0421228891        1.4111097062
  H         7.0567144755        3.2372694646        3.5604168844
  H         8.8229411470        3.0186914190        3.6221123148
  H         7.6777585902        1.5961940871        3.6687998270
 Pb        -0.2936369063        5.2516525978       -0.1951821076
 Br         2.4694641999        5.5260715092        0.0406258097
 Br        -0.7240252371        7.9419386513       -0.8918888310
 Br        -0.5505139742        5.6858112449        2.5929568667
  C         2.2489437380        7.7867884763        3.1083155560
  N         2.2037724856        7.9950935441        1.6422668354
  H         2.2943478819        8.9952146567        1.3845869304
  H         1.3596877439        7.6063391815        1.1947226083
  H         3.0401991233        7.5299176234        1.2236994611
  H         1.4096314017        8.2711319489        3.5918003516
  H         3.1997708167        8.2196203079        3.4576107071
  H         2.2338215153        6.7129198420        3.2976948551
 Pb         5.2418060742        5.0962377454       -0.2643589628
 Br         8.0718109850        4.8315497677       -0.5305087895
 Br         5.3010922784        7.8386170766        0.5293026088
 Br         5.4941814141        4.5696474644        2.5193607335
  C         8.0002044100        7.8254921957        3.1768504208
  N         8.0166468141        7.8152869739        1.6578737822
  H         7.8570803162        8.7757199509        1.2737012160
  H         7.2161804701        7.2372119132        1.3127047780
  H         8.8743594612        7.4068497789        1.2495409734
  H         7.3686791531        8.6654574660        3.4954315631
  H         9.0085204605        7.9730736258        3.5573568144
  H         7.5483132409        6.8820020392        3.5232896470
 Pb        -0.2140112021       -0.2878650822        5.3560231053
 Br         2.5713903236       -0.5016540549        5.0915642700
 Br         0.1188816687        2.3988936911        4.6418149062
 Br        -0.0943252876        0.2554987714        8.1467755952
  C         2.4938279620        2.5725189616        8.6948614057
  N         2.4239302133        2.8254435826        7.2141742632
  H         2.3607570650        3.8358834049        6.9990144459
  H         1.6232474788        2.3528499283        6.7515434287
  H         3.3209778220        2.4963300422        6.7748766840
  H         1.5257065916        2.7867157159        9.1563379108
  H         3.2455420707        3.2639075981        9.1032556078
  H         2.8456316958        1.5268028276        8.8702722008
 Pb         5.3493901344       -0.3324578099        5.2460160862
 Br         8.1564338651       -0.0736112364        5.5635195048
 Br         5.2767139500        2.3965039613        6.1421316243
 Br         5.0419163080       -1.0647196690        8.1411114641
  C         7.9715131446        2.3156817596        8.7318520889
  N         8.2161799229        2.5317482436        7.2740496680
  H         8.1167080575        3.5318850537        7.0142790315
  H         7.4496462152        2.0498318004        6.7613251250
  H         9.1264964307        2.1967775874        6.9159048665
  H         7.3375547366        3.1529471239        9.0643668273
  H         8.9220655223        2.2968654235        9.2643522245
  H         7.3817702156        1.3961260070        8.8576708008
 Pb        -0.2405365694        5.0532104476        5.3717571671
 Br         2.4982885697        5.2960885280        5.0267345538
 Br        -0.6508992874        7.7562977359        6.0537430916
 Br        -0.1053397556        4.6168876004        8.1434198712
  C         2.4635145792        7.3672567092        8.5507203955
  N         2.5120831144        7.8567507498        7.1330023847
  H         2.4112988789        8.8835083810        7.0646095084
  H         1.7080474416        7.4560163908        6.6032321495
  H         3.3949073368        7.5789576333        6.6633703011
  H         1.5566232029        7.7579384536        9.0323261349
  H         3.3647540325        7.6861756250        9.0791909952
  H         2.4039962905        6.2767402930        8.5282313950
 Pb         5.2730940206        5.1073258958        5.3081936893
 Br         8.0675333714        4.9922888755        5.5818729646
 Br         5.3092949756        7.7656341902        4.4215503651
 Br         5.0096375206        5.6875805995        8.0370798180
  C         7.7310627684        7.4318197968        8.6180720468
  N         7.6713261179        7.9548056955        7.2208704667
  H         7.5273932181        8.9710603873        7.1796553570
  H         6.9290436366        7.5011948780        6.6718477015
  H         8.6053186396        7.7717443385        6.7644219747
  H         7.0929332938        8.0441010019        9.2717926187
  H         8.7811575094        7.4598161586        8.9551609941
  H         7.3902722298        6.3959961855        8.6274328474
      96
 i =       59, E =      -805.8135620347
 Pb        -0.2862153690       -0.1570916225       -0.1818921840
 Br         2.5254838732       -0.3687918773       -0.1121931244
 Br         0.0778099657        2.4839300889        0.6699619107
 Br        -0.4827058902       -0.8677306356        2.5257370791
  C         2.8077675931        2.6311133888        3.1028722367
  N         2.9333940735        2.6029187360        1.6215676446
  H         2.9073612892        3.5600282902        1.2371365243
  H         2.0438307278        2.1517433123        1.2691060586
  H         3.7612497846        2.1043142732        1.2557372921
  H         1.9256877500        3.2624906724        3.3257725870
  H         3.7010879981        3.0343540131        3.5620213986
  H         2.6119301249        1.6174646295        3.4623653574
 Pb         5.3265670334       -0.2411394405       -0.2446591234
 Br         8.1148077200       -0.0559593214       -0.4144705456
 Br         5.1972465885        2.3368351276       -1.2479489827
 Br         5.5580581611        0.5832540421        2.5953087073
  C         7.9483498441        2.5528348240        3.2217433395
  N         7.9599856925        2.4182588315        1.7269723539
  H         7.9891795169        3.3409185700        1.2546430887
  H         7.1182011882        1.9186237155        1.3770436046
  H         8.8161255005        1.9019084667        1.4077971208
  H         7.1098645004        3.1732904093        3.5034527839
  H         8.8903355488        3.0053044816        3.5592241467
  H         7.7641921435        1.5818370248        3.6709565741
 Pb        -0.3204121310        5.1224981169       -0.1819148953
 Br         2.4972809542        5.4431930098        0.0951682693
 Br        -0.7173033562        7.8027123538       -1.0859707022
 Br        -0.5817218381        5.7286437447        2.5674174246
  C         2.2013792705        7.6772855949        3.0729144934
  N         2.1448443456        7.8349246988        1.6185442096
  H         2.2414538725        8.8182205333        1.3402262164
  H         1.2878392419        7.4482943767        1.1865933839
  H         2.9856060630        7.3555002815        1.2180716664
  H         1.3554092730        8.1452541620        3.5547160807
  H         3.1603395476        8.1280148438        3.3917871062
  H         2.2058179136        6.6186913355        3.2928590881
 Pb         5.3184097879        5.0033002315       -0.2708097274
 Br         8.1189706495        4.6953648066       -0.5718291384
 Br         5.3274218416        7.6477897079        0.7253105689
 Br         5.5697083337        4.3455925778        2.4148131873
  C         8.1114174308        7.7185751301        3.1373459606
  N         8.1300556832        7.6162755044        1.6255200028
  H         7.9740209614        8.5503167174        1.2031116696
  H         7.3151823135        7.0314811592        1.3204288105
  H         8.9920672126        7.1894529334        1.2397091108
  H         7.4957240954        8.5761990296        3.4019482063
  H         9.1288358320        7.8464127670        3.5184357192
  H         7.6299742544        6.8157344679        3.5153930792
 Pb        -0.2203090382       -0.2776982715        5.2688624910
 Br         2.6054733770       -0.5019014273        4.9716580998
 Br         0.1186099992        2.3285853947        4.3780573348
 Br        -0.0517113023        0.4193534039        8.0609408476
  C         2.4863447340        2.5802574347        8.5993083413
  N         2.4003957014        2.7543455095        7.1149326653
  H         2.3240418906        3.7489634534        6.8616689633
  H         1.6096853880        2.2472548160        6.6696339787
  H         3.3215073803        2.4303292258        6.7048888207
  H         1.4985797358        2.7502795907        9.0534925827
  H         3.2053441590        3.3239849398        8.9727661527
  H         2.8981440578        1.5687258592        8.8065860110
 Pb         5.3948900176       -0.3347270881        5.2415385681
 Br         8.1940527693       -0.0553700858        5.5023176726
 Br         5.3295921320        2.3546283577        6.2219857486
 Br         5.0555239442       -1.1842244775        7.9283049754
  C         8.0610569937        2.2682683834        8.6274287305
  N         8.3478964597        2.4271915172        7.1804576055
  H         8.2645753894        3.4150263259        6.9044592014
  H         7.5701613058        1.9510019187        6.6821663019
  H         9.2668147594        2.0747647892        6.8426863549
  H         7.4524868092        3.1210063420        8.9242255665
  H         9.0096865697        2.2124092040        9.1744397787
  H         7.4235941916        1.3935206617        8.7525805264
 Pb        -0.2644456461        4.9678716498        5.2818991526
 Br         2.5358827501        5.2139378335        4.9120654649
 Br        -0.6520025431        7.6240642901        6.1686465015
 Br        -0.0723931623        4.3649883624        8.0301043379
  C         2.4709217570        7.2171048793        8.4535550250
  N         2.5405021239        7.6664312467        7.0357986255
  H         2.4164266265        8.6821335178        6.9482813235
  H         1.7477924496        7.2423156134        6.5043331113
  H         3.4475967123        7.4080713120        6.5884040755
  H         1.5562916425        7.6318918362        8.9087079859
  H         3.3791789124        7.5340607788        8.9779789041
  H         2.3941712293        6.1341117390        8.4586474894
 Pb         5.3525840639        5.0237424228        5.2309588850
 Br         8.1213873753        4.8760122213        5.5461182996
 Br         5.3367920499        7.5907638917        4.1470688060
 Br         5.0069199127        5.7080554585        7.9632023292
  C         7.7203504943        7.2803739364        8.5071729045
  N         7.6490595632        7.7851240346        7.1217772389
  H         7.5128324296        8.7942826543        7.0804060553
  H         6.9025302680        7.3359618073        6.5771810267
  H         8.5944477622        7.5983758208        6.6773054875
  H         7.1259796254        7.9143764237        9.1760964756
  H         8.7942233353        7.2780024061        8.7970289544
  H         7.3500353434        6.2662368616        8.5381404231
      96
 i =       60, E =      -805.8785922395
 Pb        -0.3023941829       -0.1631634721       -0.2015148205
 Br         2.5468745001       -0.3585757947       -0.1250916505
 Br         0.0559742492        2.4386445542        0.8538022514
 Br        -0.5276975965       -1.0176681779        2.4848785967
  C         2.8916253943        2.5955560965        3.0360001383
  N         3.0434672060        2.5087114724        1.5737233127
  H         3.0209291761        3.4479501071        1.1616566945
  H         2.1460089038        2.0496988462        1.2419533714
  H         3.8826543510        1.9963002037        1.2362114294
  H         2.0200630073        3.2578273892        3.2205468518
  H         3.7964644603        2.9665665449        3.5060916685
  H         2.6494748871        1.6063711175        3.4217555209
 Pb         5.3672570898       -0.2501055534       -0.2664021770
 Br         8.1738249133       -0.0714335255       -0.4364204203
 Br         5.2691922630        2.2703730460       -1.4166637281
 Br         5.6055890260        0.7197950991        2.5284768619
  C         8.0337287008        2.5030881630        3.1649903002
  N         8.0300023433        2.3133211194        1.6921268122
  H         8.0819025043        3.2115368416        1.1985337529
  H         7.1545080359        1.8355679081        1.3723387580
  H         8.8774601090        1.7653867674        1.3913306724
  H         7.1782890794        3.0936388257        3.4418410513
  H         8.9724861551        2.9784145803        3.4836807218
  H         7.8716775016        1.5531627873        3.6547207335
 Pb        -0.3299123096        5.0036453487       -0.1723514768
 Br         2.5044448538        5.3120752117        0.1325241841
 Br        -0.6858710150        7.6036080615       -1.2644233351
 Br        -0.6080920184        5.7522179182        2.5117614282
  C         2.1579000111        7.5420710936        3.0262838413
  N         2.0833616999        7.6598875216        1.5896826568
  H         2.1868520950        8.6277065926        1.2949421996
  H         1.2141132203        7.2773491946        1.1683593954
  H         2.9265930996        7.1684004461        1.2026966877
  H         1.3017999278        7.9863592187        3.5103581571
  H         3.1197350761        8.0087694470        3.3234218637
  H         2.1805617174        6.4981351109        3.2709420401
 Pb         5.3775641783        4.8987010576       -0.2831599360
 Br         8.2122756873        4.5795499153       -0.5919905612
 Br         5.3463874265        7.4781791752        0.8991249413
 Br         5.6480237871        4.1130844579        2.3791598759
  C         8.2384969335        7.5836103511        3.0837481909
  N         8.2575651697        7.4057117402        1.5890659958
  H         8.1082223784        8.3139128002        1.1271848045
  H         7.4331560568        6.8155783666        1.3146164724
  H         9.1265023722        6.9645294013        1.2243875962
  H         7.6349246906        8.4586785564        3.2986662364
  H         9.2578034338        7.6974826134        3.4733021668
  H         7.7342968435        6.7183579951        3.4918155911
 Pb        -0.2199841572       -0.2518848707        5.1525097863
 Br         2.6240020120       -0.4807727810        4.8456642660
 Br         0.0813508000        2.2829514720        4.1036920154
 Br        -0.0123060177        0.5975846780        7.9063873822
  C         2.4784665596        2.5728602819        8.4660227221
  N         2.3841038703        2.6748325923        6.9838058953
  H         2.2882957829        3.6541570768        6.6889542619
  H         1.5983261706        2.1381215064        6.5593382965
  H         3.3211930928        2.3558256683        6.5929008943
  H         1.4778921657        2.7005666934        8.9209867609
  H         3.1632813422        3.3619612806        8.8060292333
  H         2.9378600655        1.5987334397        8.6953552015
 Pb         5.4296577335       -0.3304622443        5.1802132135
 Br         8.2722941044       -0.0559975472        5.4176556465
 Br         5.4031167470        2.2836350836        6.2653821043
 Br         5.0878615093       -1.2840256433        7.7792690260
  C         8.1678493713        2.2050740813        8.4812713587
  N         8.4897636840        2.3232313837        7.0537335437
  H         8.4297784345        3.2999954820        6.7634403265
  H         7.7057282143        1.8514323982        6.5613949282
  H         9.4171115311        1.9554568823        6.7336443133
  H         7.5789704642        3.0733374551        8.7398970591
  H         9.1039911055        2.1323449592        9.0487292013
  H         7.4899836804        1.3725913047        8.5996060774
 Pb        -0.2532203690        4.8494737010        5.1816409568
 Br         2.5772284833        5.1084872236        4.7894776410
 Br        -0.6439544142        7.4658326221        6.2565163866
 Br        -0.0641921839        4.1141904665        7.8906159120
  C         2.4795636436        7.0520324617        8.3216171640
  N         2.5702144989        7.4607190806        6.9056734019
  H         2.4242274143        8.4666231614        6.7977651166
  H         1.7919906017        7.0140934351        6.3707180109
  H         3.5033646354        7.2214971021        6.4802198944
  H         1.5603909541        7.4892562712        8.7536651214
  H         3.3930212875        7.3657621232        8.8470353309
  H         2.3817944237        5.9755706695        8.3537528162
 Pb         5.4111444641        4.9278016832        5.1283047539
 Br         8.1763041405        4.7676736314        5.4820102673
 Br         5.3624624642        7.4363540632        3.8831465481
 Br         5.0282775758        5.7195381614        7.7933372480
  C         7.7170180218        7.1099912949        8.3591050709
  N         7.6321076492        7.5974226819        6.9858504518
  H         7.5072790620        8.6016812260        6.9470019341
  H         6.8779457872        7.1536914217        6.4437567701
  H         8.5857278650        7.4058444242        6.5511483620
  H         7.1612274809        7.7555352635        9.0396672122
  H         8.8042821071        7.0817156881        8.6130774444
  H         7.3188640859        6.1166212307        8.4072428105
      96
 i =       61, E =      -805.9390579334
 Pb        -0.2893377220       -0.1732355551       -0.2049614088
 Br         2.5605511435       -0.2871172517       -0.1712705002
 Br        -0.0059292075        2.3898109803        0.9576404799
 Br        -0.5589211074       -1.1140481962        2.4429731735
  C         2.9506591054        2.5332704882        2.9651703940
  N         3.1099314113        2.4180390400        1.5226824995
  H         3.1121780877        3.3513730067        1.0942854798
  H         2.2308078970        1.9691560762        1.1736770490
  H         3.9661525291        1.9195562275        1.2011528062
  H         2.0998574770        3.2115024310        3.1360412104
  H         3.8637039870        2.8721362751        3.4502348709
  H         2.6896587121        1.5603103615        3.3455115627
 Pb         5.3689370509       -0.2559953586       -0.2700708594
 Br         8.2358499668       -0.1507146849       -0.4100256384
 Br         5.3690516554        2.2429388574       -1.4066333290
 Br         5.5954838892        0.7443837671        2.4584217524
  C         8.1151129702        2.4298323669        3.1018610464
  N         8.0959297539        2.2373542857        1.6600141643
  H         8.1510995384        3.1250297084        1.1420928522
  H         7.2016573631        1.8031273950        1.3333456757
  H         8.9185800341        1.6853759792        1.3468205808
  H         7.2547568738        3.0020696903        3.3991258105
  H         9.0431277310        2.9271814193        3.4035055153
  H         7.9787894226        1.4904978001        3.5925803552
 Pb        -0.3533826512        4.8937521650       -0.1593800287
 Br         2.5199181500        5.1083842798        0.1013975585
 Br        -0.6126641490        7.4006669615       -1.3319754040
 Br        -0.5913367669        5.7392622030        2.4596700438
  C         2.1371484728        7.3859681542        2.9699026543
  N         2.0393893309        7.5090263940        1.5601230923
  H         2.1452597271        8.4712675041        1.2598410697
  H         1.1663467242        7.1369284712        1.1332930498
  H         2.8714162690        7.0178076347        1.1613529804
  H         1.2703124432        7.7956869443        3.4685753160
  H         3.0869871493        7.8592933979        3.2684132070
  H         2.1703604387        6.3510024230        3.2066342719
 Pb         5.4484646916        4.8206667284       -0.2653877743
 Br         8.2778759285        4.5692285688       -0.5291026653
 Br         5.3371792550        7.3357884698        0.9092590547
 Br         5.6606086211        3.9574473196        2.3356051101
  C         8.3314399251        7.4274557421        3.0128110925
  N         8.3521365075        7.2322862795        1.5503384132
  H         8.2228386681        8.1246145964        1.0651889907
  H         7.5383817648        6.6464376590        1.2688196524
  H         9.2345162799        6.8012869058        1.1996740942
  H         7.7293091033        8.3043392928        3.2068758857
  H         9.3345725915        7.5393511252        3.4323236235
  H         7.8359291681        6.5787540821        3.4364377373
 Pb        -0.2058694434       -0.2416045064        5.0643668316
 Br         2.6228860929       -0.3816261522        4.7434311634
 Br        -0.0171519279        2.2469965212        3.8952787022
 Br         0.0025911232        0.7444930963        7.7046136095
  C         2.4721947352        2.5337348962        8.2784313618
  N         2.3756567136        2.6019473667        6.8107921650
  H         2.2670128901        3.5701549632        6.4847431796
  H         1.5862977405        2.0530924548        6.4077579300
  H         3.3005261897        2.2860428010        6.4117001678
  H         1.4876594748        2.6332393993        8.7577397317
  H         3.1315224772        3.3300197096        8.6037563823
  H         2.9241864878        1.5913680122        8.5045820149
 Pb         5.4405352746       -0.2962754979        5.1067835228
 Br         8.3250799624       -0.1145519211        5.2697229532
 Br         5.4788163432        2.2342441691        6.1377301612
 Br         5.1533381036       -1.2890182006        7.6084773648
  C         8.2615769544        2.1233646612        8.2761268136
  N         8.5931977213        2.2477083374        6.8801704042
  H         8.5563993339        3.2224749572        6.5862165517
  H         7.8180331625        1.7876231455        6.3688477772
  H         9.5195613349        1.8796213363        6.5634216696
  H         7.6696736827        2.9960866262        8.5070532896
  H         9.1624761649        2.0863101802        8.8726781727
  H         7.5848577717        1.3113970599        8.3750074470
 Pb        -0.2594798155        4.7738611994        5.0663657918
 Br         2.6081820449        4.9735985041        4.6905356445
 Br        -0.5920465781        7.3419482920        6.2157925903
 Br        -0.1007123741        3.9244667972        7.7099065429
  C         2.4810990339        6.9047661125        8.1434696313
  N         2.5863397045        7.2957487340        6.7372352968
  H         2.4337179179        8.2972798919        6.6066031967
  H         1.8288457503        6.8290548097        6.1963361347
  H         3.5275837652        7.0616504320        6.3193181337
  H         1.5764927287        7.3579644607        8.5712406586
  H         3.3894630114        7.2119458818        8.6827259951
  H         2.3644334484        5.8304994827        8.1910246876
 Pb         5.4445970684        4.8358829421        4.9923933213
 Br         8.2154048666        4.7216394727        5.3532926376
 Br         5.3569659006        7.3152503334        3.7963954024
 Br         5.0905151746        5.7004860115        7.6025861496
  C         7.7211647909        6.9487227818        8.1685390224
  N         7.6331085909        7.4325894668        6.8038676123
  H         7.5094863688        8.4399328569        6.7649832192
  H         6.8672802720        6.9979456472        6.2556320601
  H         8.5681766833        7.2304958150        6.3576966743
  H         7.1726948334        7.5807525132        8.8458316604
  H         8.7869886101        6.9185162415        8.4249274705
  H         7.3168087749        5.9672817964        8.2084152113
      96
 i =       62, E =      -805.9904345940
 Pb        -0.3043372678       -0.1790126035       -0.1783892329
 Br         2.5226505175       -0.1802372613       -0.2297984614
 Br        -0.0555065915        2.3699516912        1.0317477105
 Br        -0.5422404306       -1.2121459367        2.4179812171
  C         2.9692757125        2.5014277626        2.9256511738
  N         3.1574016469        2.3641324627        1.4772416691
  H         3.1756897498        3.3069537207        1.0299801784
  H         2.3147012637        1.8975721135        1.1116964809
  H         4.0096745337        1.8549992647        1.1732536383
  H         2.1673136419        3.2119399902        3.0974470696
  H         3.8699952558        2.8063896055        3.4391946671
  H         2.6894378554        1.5226957645        3.3464634542
 Pb         5.3617255742       -0.2199973417       -0.2740230529
 Br         8.2383995355       -0.2748323234       -0.3557862255
 Br         5.4135491267        2.3061680341       -1.3850341267
 Br         5.5227026202        0.7851261467        2.3911745150
  C         8.1278466926        2.4124510867        3.0702789628
  N         8.0843822602        2.2097772398        1.6237586801
  H         8.1610650391        3.1021153767        1.0983495832
  H         7.1900146617        1.7799862427        1.3015721547
  H         8.8733819787        1.6076776896        1.3194164663
  H         7.2859007117        2.9674282233        3.4138509544
  H         9.0248172338        2.9215963781        3.3691532184
  H         8.0317022737        1.4553838307        3.6141367421
 Pb        -0.2970215265        4.8543081342       -0.1256851170
 Br         2.5002271411        4.9739409563        0.0731461773
 Br        -0.5631609071        7.3166980821       -1.3975533752
 Br        -0.5433220097        5.8561482007        2.4385510881
  C         2.0906786798        7.3484041360        2.9535406377
  N         1.9761771231        7.4841851682        1.5318970171
  H         2.0762344760        8.4613247696        1.2345440389
  H         1.1051288834        7.1107417749        1.1100538473
  H         2.7745190632        6.9749562513        1.1109163607
  H         1.2408042448        7.7271399668        3.4957222405
  H         3.0092898678        7.8335150590        3.2615838930
  H         2.1424196735        6.2988413473        3.1878664310
 Pb         5.3784704879        4.8037723854       -0.2818082855
 Br         8.2535352266        4.6348495846       -0.4596057938
 Br         5.2793615625        7.2934667075        0.9680441176
 Br         5.6443632648        3.8229680923        2.3460692897
  C         8.3244776037        7.3936967621        2.9880027787
  N         8.3682682502        7.1731686434        1.5260600936
  H         8.2619517428        8.0691246664        0.9921326886
  H         7.5855350446        6.5676483354        1.2326742374
  H         9.2518914219        6.7513746558        1.1859300025
  H         7.7428267424        8.2952493876        3.1729711274
  H         9.3027957107        7.4934225837        3.4385889182
  H         7.8323069380        6.5383493293        3.4617977825
 Pb        -0.2314591046       -0.1767493375        5.0192890136
 Br         2.6105903935       -0.2305605032        4.7227302042
 Br        -0.0850207728        2.2480482655        3.7977416103
 Br         0.0102024825        0.9170436676        7.5902880388
  C         2.4451449746        2.5232436512        8.1993025097
  N         2.3447928602        2.5734470724        6.7255331536
  H         2.2197579367        3.5439469775        6.3595858034
  H         1.5645970635        1.9996901800        6.3435561214
  H         3.2317692716        2.2409283777        6.3134933606
  H         1.5042480382        2.6088881686        8.7162710495
  H         3.0676274793        3.3557543850        8.5148521680
  H         2.9323434604        1.5819639759        8.4747275551
 Pb         5.4147013673       -0.2551129850        5.0306970159
 Br         8.2748413112       -0.2034024104        5.1784050364
 Br         5.5197694202        2.2902818666        6.1180082770
 Br         5.1510221592       -1.3400125502        7.5853693109
  C         8.2809244100        2.1009003591        8.1806712751
  N         8.6420949320        2.2133061227        6.7750278116
  H         8.6143704279        3.2049022387        6.4897988536
  H         7.8858538977        1.7505610043        6.2455327984
  H         9.5479420126        1.8207836540        6.4712239299
  H         7.6949435611        2.9773418842        8.4018628091
  H         9.1459685709        2.0530865147        8.8349928567
  H         7.5875355501        1.2764212242        8.2957183046
 Pb        -0.2738382501        4.7572152583        4.9998809346
 Br         2.5881212965        4.8836149737        4.6835486698
 Br        -0.5149471584        7.3036981491        6.2602878647
 Br        -0.1543876408        3.7539482757        7.6736377314
  C         2.4592628305        6.8712965525        8.0774342896
  N         2.5716343778        7.2621573453        6.6608115360
  H         2.4104373051        8.2756055255        6.5068345084
  H         1.8538180323        6.7568332087        6.1074776399
  H         3.4969372938        7.0133273852        6.2479834530
  H         1.5940732131        7.3547933140        8.5091911740
  H         3.3394858719        7.1718803131        8.6452481053
  H         2.3115347363        5.7830169325        8.1440753102
 Pb         5.3843396520        4.8303107161        4.9606922859
 Br         8.2222976652        4.7793050944        5.2797987798
 Br         5.2846457336        7.3171340167        3.7666100373
 Br         5.0848690533        5.7715734544        7.5239468207
  C         7.6609602786        6.8958052067        8.1004231096
  N         7.5698613076        7.3879199477        6.7174598055
  H         7.4550926970        8.4147886623        6.6774720540
  H         6.8043868574        6.9597621837        6.1524615234
  H         8.4573613880        7.1742302314        6.2406784626
  H         7.1223085688        7.5353980196        8.7862568307
  H         8.6979613264        6.8556291088        8.3630245961
  H         7.2569516853        5.9063706992        8.1169509429
      96
 i =       63, E =      -805.9734871743
 Pb        -0.3100728057       -0.1821253870       -0.1499620984
 Br         2.5412343010       -0.1147886540       -0.2632082125
 Br        -0.0790551594        2.3852808447        0.8811514745
 Br        -0.4798228043       -1.0742561604        2.4385418585
  C         2.9193665823        2.5013570470        2.9395372278
  N         3.0994190763        2.4267104443        1.4834718533
  H         3.1332375221        3.3879694933        1.0733006021
  H         2.2818365771        1.9420672294        1.0880215836
  H         3.9490140830        1.9195057735        1.1696048429
  H         2.1278234313        3.2071128604        3.1418604649
  H         3.8107448382        2.8082098156        3.4613709060
  H         2.6751175098        1.5023310230        3.3288043329
 Pb         5.3736382835       -0.2311107776       -0.2116604669
 Br         8.2180228898       -0.3419796377       -0.2912307424
 Br         5.4453341208        2.3790044357       -1.2539280841
 Br         5.4954748100        0.6713176505        2.3687920920
  C         8.1284417576        2.4422716220        3.0950964390
  N         8.0867649655        2.2969902899        1.6266790820
  H         8.1580739931        3.2145269104        1.1380899309
  H         7.2141169232        1.8567376342        1.2781381823
  H         8.8700813275        1.6974528227        1.3067084895
  H         7.2970480102        3.0121706723        3.4634129918
  H         9.0331105873        2.9486859440        3.3821027130
  H         8.0514214719        1.4599838366        3.5732753199
 Pb        -0.2787640159        4.9640066861       -0.1422226056
 Br         2.5260724549        5.0249160766        0.0239851716
 Br        -0.5456613213        7.4605424835       -1.1985390684
 Br        -0.4630897127        5.8577513032        2.5105853267
  C         2.1337635286        7.4459382460        2.9692669468
  N         2.0302636706        7.6404351646        1.5257801995
  H         2.1103244172        8.6415395982        1.2626825376
  H         1.1566634068        7.2714201005        1.1024733533
  H         2.8142031629        7.1324657676        1.0793558447
  H         1.2969544269        7.8245990003        3.5401886623
  H         3.0385939541        7.9322024505        3.3022224248
  H         2.1859887729        6.3733502904        3.1567246540
 Pb         5.3344600671        4.9077390065       -0.2289236546
 Br         8.2114026113        4.7921291037       -0.3775727631
 Br         5.2438988261        7.4662414304        0.8366111769
 Br         5.6063361376        4.0256200981        2.4010415833
  C         8.2567238720        7.5024367909        3.0083425563
  N         8.3262870412        7.3398473681        1.5357429496
  H         8.2311209178        8.2598644337        1.0401303550
  H         7.5639302773        6.7295089508        1.2043304302
  H         9.2175732901        6.9478569050        1.1853045863
  H         7.6592274544        8.3767801274        3.2341967140
  H         9.2366224647        7.5983622138        3.4663423767
  H         7.8142436054        6.6105529554        3.4364587509
 Pb        -0.2331251242       -0.1942766992        5.0731400438
 Br         2.5575414401       -0.1367552535        4.8126438386
 Br        -0.1165614782        2.3362977915        3.9858684511
 Br        -0.0459502399        0.7757829703        7.6208286893
  C         2.4823102013        2.5212373529        8.2140506238
  N         2.3699516429        2.6251300956        6.7410486853
  H         2.2515576513        3.6071296227        6.4092825006
  H         1.5784511812        2.0773176868        6.3547940667
  H         3.2320460947        2.2769378611        6.3091971572
  H         1.5531307352        2.6205889837        8.7439292736
  H         3.1263139859        3.3208569385        8.5479863357
  H         2.9102218583        1.5528534736        8.4651320379
 Pb         5.4045439860       -0.2297236171        5.0414336903
 Br         8.2653719179       -0.2646349152        5.1658869937
 Br         5.5382492944        2.3493687428        6.0521649157
 Br         5.1798908419       -1.1773298006        7.6853426899
  C         8.2532385405        2.1513751240        8.1912712956
  N         8.6012415103        2.3018278445        6.7643157214
  H         8.5701227610        3.3132902891        6.5116630874
  H         7.8581021058        1.8278050162        6.2198678989
  H         9.5032758564        1.9056978914        6.4626465334
  H         7.6456425760        3.0078744915        8.4515175205
  H         9.1276313212        2.1042664995        8.8551795977
  H         7.6286940981        1.2742401700        8.3076320675
 Pb        -0.2814598496        4.8688724829        5.0664022777
 Br         2.5818590417        4.9258064206        4.7579382801
 Br        -0.4672029974        7.4167017036        6.1070742204
 Br        -0.2340115964        3.9651759483        7.6780082414
  C         2.4590048293        7.0198215464        8.1058902423
  N         2.5541567848        7.4398362618        6.6833502370
  H         2.4137943302        8.4670209687        6.5395131915
  H         1.8322161118        6.9453737970        6.1328638515
  H         3.4622891387        7.1802750024        6.2592342800
  H         1.6102956294        7.5045135186        8.5530421861
  H         3.3360546595        7.3063713937        8.6803610820
  H         2.3088120121        5.9230085860        8.1367207800
 Pb         5.3672790049        4.9137866324        4.9796612783
 Br         8.2130520974        4.9309201511        5.2514918794
 Br         5.2362627483        7.4916676837        3.9286951622
 Br         5.0808012025        5.7789624468        7.5858746177
  C         7.6979050539        7.0318779235        8.1326724353
  N         7.6256323530        7.5414953363        6.7347528975
  H         7.5109024287        8.5814864474        6.7009848420
  H         6.8520721723        7.1244692152        6.1667713611
  H         8.4940047640        7.3256628523        6.2407824876
  H         7.1092053087        7.6410803005        8.8067521197
  H         8.7292490021        6.9981643944        8.4271547153
  H         7.3390735255        6.0157011002        8.1123292245
      96
 i =       64, E =      -805.9942409260
 Pb        -0.2829481194       -0.1623255439       -0.1756437723
 Br         2.5512084086       -0.1285197336       -0.2629996816
 Br        -0.0527538030        2.3960546579        0.9908455535
 Br        -0.5041643539       -1.1301915947        2.4324394627
  C         2.9507279943        2.4978400379        2.9426511850
  N         3.1407601500        2.3915251971        1.4785069610
  H         3.1778172579        3.3428341037        1.0535748203
  H         2.3225288542        1.9061759329        1.0793837596
  H         3.9977377018        1.8977015886        1.1756841316
  H         2.1403795647        3.2379809447        3.0932945537
  H         3.8600701558        2.8047379077        3.4445587162
  H         2.6740152409        1.5151132399        3.3035216615
 Pb         5.3721933187       -0.1791889304       -0.1839250470
 Br         8.2595489106       -0.3338176952       -0.3216258544
 Br         5.4440966662        2.3187358502       -1.3928393606
 Br         5.5696495239        0.7744903061        2.4339238388
  C         8.1753227590        2.4261455870        3.1205892286
  N         8.1317850972        2.2501426630        1.6447458986
  H         8.2308185768        3.1640873807        1.1015923061
  H         7.2538679023        1.8343221319        1.2925573621
  H         8.9028556573        1.6602567263        1.3098387493
  H         7.3179657863        3.0254223242        3.4405146003
  H         9.1022626640        2.9882982994        3.3455456833
  H         8.1254100845        1.4611121003        3.5490463767
 Pb        -0.3607919926        4.9484121108       -0.1658011713
 Br         2.5647664089        5.0653171951        0.0713042416
 Br        -0.5778399590        7.4643395204       -1.3310117178
 Br        -0.4491541833        5.8738437997        2.5012779482
  C         2.1227303139        7.4364181298        2.9719626816
  N         1.9996054679        7.6207085192        1.5219027319
  H         2.1009310964        8.6177928609        1.2382278753
  H         1.1254385893        7.2479502227        1.1008422243
  H         2.7890609072        7.1129196499        1.0804744964
  H         1.2788093991        7.8353167241        3.5210562623
  H         3.0412740085        7.9544602321        3.2744678328
  H         2.1900434996        6.3695809534        3.1509814815
 Pb         5.4155189787        4.8521014629       -0.1931865315
 Br         8.2295549992        4.7385561135       -0.3974490265
 Br         5.2699339278        7.4436156134        0.9326090433
 Br         5.6473843430        3.9745721026        2.3499813858
  C         8.3026410173        7.4983613423        3.0093605787
  N         8.3879861834        7.3040603671        1.5306601255
  H         8.2775446576        8.2156271243        1.0227430816
  H         7.6236541599        6.6770556599        1.2130089370
  H         9.2829398834        6.8923655948        1.1972580437
  H         7.7104639664        8.3993859723        3.2010775610
  H         9.2986938199        7.6015292868        3.4431944475
  H         7.8213813546        6.6218471648        3.4346665445
 Pb        -0.2247943892       -0.2262800569        5.0648553191
 Br         2.5737418476       -0.1580488947        4.8018442224
 Br        -0.0809092530        2.3222314774        3.8279269904
 Br        -0.0647176863        0.7781776677        7.6149837119
  C         2.5133224374        2.5436063085        8.2110899175
  N         2.3657886065        2.6026471782        6.7227682506
  H         2.2464942140        3.5776517846        6.3868858520
  H         1.5734190040        2.0508648545        6.3436372917
  H         3.2512314441        2.2600888071        6.3068384439
  H         1.5386907907        2.6178556341        8.7032638222
  H         3.1574758228        3.3650467301        8.5160363494
  H         2.9737985789        1.5848583308        8.4560113676
 Pb         5.4079355009       -0.2016885838        4.9675346180
 Br         8.3135146147       -0.2552744516        5.1768907226
 Br         5.5689589324        2.3618462602        6.1505416984
 Br         5.1806684685       -1.2515704351        7.6214315286
  C         8.3102115870        2.1273070803        8.1835282075
  N         8.6766460882        2.2724058671        6.7570778073
  H         8.6670894408        3.2793327554        6.4643828816
  H         7.9377925580        1.8022085726        6.2049166422
  H         9.5850684144        1.8718788945        6.4641223329
  H         7.7192078171        3.0540584108        8.4116245323
  H         9.1913503637        2.0922448612        8.8159485268
  H         7.6601481312        1.2634688490        8.2877693947
 Pb        -0.2813328704        4.8823600045        5.0922264397
 Br         2.5569729228        4.9232721097        4.7238993227
 Br        -0.4991690420        7.4295487359        6.1866316131
 Br        -0.2316341072        3.9036749240        7.6560391891
  C         2.4630813775        7.0066875865        8.0899772553
  N         2.5795469759        7.4119414276        6.6618785840
  H         2.4121790167        8.4320667198        6.5166983390
  H         1.8496197817        6.9132374114        6.1217238709
  H         3.5030927928        7.1633885845        6.2508925562
  H         1.6032609312        7.5119045926        8.5179278536
  H         3.3583186261        7.2832102113        8.6480296634
  H         2.2977801891        5.9181814938        8.1187902185
 Pb         5.4204402106        4.8964773092        4.9574490304
 Br         8.2877328999        4.9064347727        5.2494389174
 Br         5.2568513650        7.4192590157        3.7808719561
 Br         5.0613400017        5.8519619613        7.5983423232
  C         7.7230336842        7.0136832008        8.1097478421
  N         7.6418004211        7.5198834937        6.7155855983
  H         7.5370296837        8.5517133832        6.6890287602
  H         6.8520722000        7.1145600493        6.1682702404
  H         8.5290057807        7.3004582046        6.2338705673
  H         7.1400633203        7.6244732418        8.7867267365
  H         8.7889518280        6.9563525765        8.3804590870
  H         7.3426145470        5.9997595007        8.0980486337
      96
 i =       65, E =      -805.9981391556
 Pb        -0.3242501092       -0.1428136265       -0.1649757173
 Br         2.5425995533       -0.1388781223       -0.2525646740
 Br        -0.0518467893        2.3864189060        0.9551750816
 Br        -0.5171725572       -1.1367405541        2.4206152557
  C         2.9620604577        2.4760982116        2.9306453355
  N         3.1490745559        2.3713986853        1.4675454556
  H         3.1783349704        3.3094748790        1.0653235447
  H         2.3201135597        1.8921562709        1.0719828071
  H         4.0251677184        1.8949107353        1.1786006941
  H         2.1413213016        3.1842336054        3.0864861817
  H         3.8792526421        2.7712376613        3.4384848766
  H         2.6645906443        1.5053868145        3.2744911814
 Pb         5.4473235097       -0.1779758568       -0.2347757302
 Br         8.3064455009       -0.3190915288       -0.3286381433
 Br         5.4669075096        2.3245477152       -1.3332199171
 Br         5.6062880022        0.8357804282        2.4688332581
  C         8.2237680333        2.4236082253        3.0800456843
  N         8.1789029972        2.2482158056        1.6056612601
  H         8.2753891882        3.1484905335        1.1364363093
  H         7.2702850241        1.8346037822        1.2882870492
  H         8.9718643991        1.6478736120        1.3038493259
  H         7.3634168028        2.9688387281        3.4322911306
  H         9.1375027869        2.9545974232        3.3387858994
  H         8.1858502892        1.4547961688        3.5573059467
 Pb        -0.3187265211        4.9074052574       -0.1177644349
 Br         2.5229900651        5.0520442875        0.0873357376
 Br        -0.5915073647        7.4406428960       -1.3250059848
 Br        -0.4474530995        5.8142227778        2.4468459614
  C         2.1429396862        7.3824649785        2.9623458001
  N         2.0088950198        7.5761794983        1.5152226444
  H         2.1191309522        8.5583260951        1.2506867570
  H         1.1269727378        7.2024815039        1.1020301940
  H         2.8088835011        7.0711027687        1.0805349898
  H         1.2859091981        7.7670292728        3.5030994169
  H         3.0695547547        7.8920746392        3.2643327444
  H         2.2220209666        6.3275996612        3.1328326159
 Pb         5.4007318909        4.8348198007       -0.2516278854
 Br         8.3061912928        4.6770176816       -0.4014676808
 Br         5.3016395336        7.3545831556        0.9015519132
 Br         5.6849961195        3.9081281969        2.3717017368
  C         8.3385132627        7.4365725613        3.0043337785
  N         8.4210725907        7.2523493932        1.5292931781
  H         8.3060407794        8.1531168111        1.0455084053
  H         7.6526849301        6.6402852806        1.2078689446
  H         9.3357456910        6.8510141635        1.2165151822
  H         7.7292146195        8.3063212569        3.1891279459
  H         9.3377325897        7.5544342232        3.4325927531
  H         7.8375999565        6.5702748046        3.4028739096
 Pb        -0.2988301156       -0.1693026117        4.9820525154
 Br         2.6348918059       -0.1752441307        4.8087771322
 Br        -0.0986553338        2.3037656010        3.8954039124
 Br        -0.0649839924        0.7726258607        7.6369040720
  C         2.5353606286        2.5213913929        8.1958001082
  N         2.3827095318        2.5760474858        6.7099953668
  H         2.2696045264        3.5388154527        6.3880277519
  H         1.5750585609        2.0392309243        6.3393082900
  H         3.2760561657        2.2430888303        6.2869235278
  H         1.5428625382        2.5955526196        8.6725698067
  H         3.1975477796        3.3210444350        8.4890604742
  H         2.9962488547        1.5769947724        8.4083586891
 Pb         5.4814070178       -0.2499437538        5.0232688557
 Br         8.3393247962       -0.2414606938        5.1760858727
 Br         5.6026416829        2.3305011034        6.0942042614
 Br         5.2015755606       -1.2024060401        7.5730125239
  C         8.3563059104        2.1249980132        8.1579788056
  N         8.7125360575        2.2568400181        6.7275822934
  H         8.7157309284        3.2477345593        6.4461258287
  H         7.9653702428        1.7984894256        6.1811574790
  H         9.6414638501        1.8714901743        6.4488178847
  H         7.7526408847        2.9918186096        8.3966969372
  H         9.2449803825        2.0920245819        8.7764916181
  H         7.7188582127        1.2659101810        8.2530067953
 Pb        -0.2914512091        4.7934311634        5.0138817988
 Br         2.5692888535        4.9056482979        4.7220991064
 Br        -0.5007218584        7.3887118461        6.2115590680
 Br        -0.2483292766        3.8590936276        7.6756856350
  C         2.4707035287        6.9671314322        8.0675642714
  N         2.5959871061        7.3713238631        6.6435266455
  H         2.4274239518        8.3738284853        6.5092014668
  H         1.8544570829        6.8789123054        6.1128381884
  H         3.5345333837        7.1287218972        6.2428618988
  H         1.6027476321        7.4707338023        8.4923563555
  H         3.3835765495        7.2294280045        8.6144621075
  H         2.2953222010        5.8968677709        8.0894598514
 Pb         5.4516974537        4.9014117725        5.0180517494
 Br         8.3421447871        4.8639579418        5.2495069021
 Br         5.2610584707        7.3643789990        3.8145700917
 Br         5.1083942609        5.7928435775        7.5489485324
  C         7.7715638905        6.9493613156        8.0813844683
  N         7.6809913154        7.4712951449        6.7033284009
  H         7.5873508139        8.4857447205        6.6785739797
  H         6.8782492757        7.0799681982        6.1680614613
  H         8.5823986701        7.2467650662        6.2289664866
  H         7.1772818911        7.5517974119        8.7541288866
  H         8.8335793923        6.9177887127        8.3575178329
  H         7.3920132843        5.9470068308        8.0670408987
      96
 i =       66, E =      -806.0185880014
 Pb        -0.3142666148       -0.1768114985       -0.1613564545
 Br         2.5616682585       -0.1156007743       -0.2597597646
 Br        -0.0695990070        2.3646166261        0.9838790351
 Br        -0.5340604911       -1.1803601319        2.4134923353
  C         2.9565043606        2.4666909138        2.9127885577
  N         3.1631363128        2.3700685317        1.4506327217
  H         3.1844774927        3.3146653107        1.0423530782
  H         2.3457711888        1.8659491175        1.0579887696
  H         4.0342626878        1.8719992729        1.1748014823
  H         2.1661732644        3.1803037060        3.0880085497
  H         3.8547893042        2.7500490923        3.4488984268
  H         2.6355824229        1.4858062713        3.2972369038
 Pb         5.4134829346       -0.2183865180       -0.2006195832
 Br         8.2408219678       -0.3509316236       -0.3169395602
 Br         5.4757548123        2.3490492663       -1.3371901909
 Br         5.5824136143        0.8374551952        2.4303853736
  C         8.2158258363        2.4276509507        3.0709216251
  N         8.1562735412        2.2546065124        1.5941532817
  H         8.2648425407        3.1601209801        1.1265813053
  H         7.2496110247        1.8386195788        1.2801378704
  H         8.9356599150        1.6231569703        1.3007674102
  H         7.3644462880        2.9492874675        3.4498904899
  H         9.1028390895        2.9630071700        3.3427327008
  H         8.2028865820        1.4428757357        3.5901527077
 Pb        -0.3056154098        4.9250233189       -0.1523444293
 Br         2.5376561819        5.0366156785        0.0825249799
 Br        -0.5812721332        7.4421091599       -1.2852078295
 Br        -0.4392001964        5.9096005838        2.5045075873
  C         2.1201603120        7.4001032497        2.9622097875
  N         1.9870188117        7.6024108167        1.5068954972
  H         2.0886910553        8.5909987257        1.2520166526
  H         1.1032544214        7.2288634264        1.1009466214
  H         2.7713723971        7.0839177080        1.0629495374
  H         1.2753114859        7.7598799659        3.5335027942
  H         3.0311199951        7.9070960018        3.2738256987
  H         2.2207645841        6.3335782796        3.1410593069
 Pb         5.3617317302        4.8861878308       -0.1970744201
 Br         8.2650061847        4.6957870726       -0.3876459543
 Br         5.2732505046        7.4000704947        0.9188895009
 Br         5.6661509839        3.8903125663        2.3847444361
  C         8.3091370428        7.4421676562        3.0099174193
  N         8.4022439544        7.2539747608        1.5310602641
  H         8.2959171276        8.1590586244        1.0252875287
  H         7.6489521704        6.6347673096        1.1995711914
  H         9.3153960284        6.8654997033        1.2219583264
  H         7.7041292581        8.3233230018        3.1874958724
  H         9.2915335103        7.5606979307        3.4566117933
  H         7.8089184570        6.5712920500        3.4241501378
 Pb        -0.2666308127       -0.2058255459        5.0223805816
 Br         2.5843670542       -0.1295020758        4.8201296529
 Br        -0.1379392524        2.3292323997        3.8740454624
 Br        -0.0608259345        0.8706870808        7.6308677445
  C         2.5114987557        2.5138593161        8.1931421900
  N         2.3742549983        2.5798382430        6.7115967091
  H         2.2482771559        3.5473964419        6.3712451107
  H         1.5677879310        2.0208874525        6.3573931887
  H         3.2428517947        2.2293359993        6.2736395592
  H         1.5585674974        2.6018686107        8.7000365564
  H         3.1573754883        3.3406992038        8.4837131157
  H         3.0075363293        1.5651272181        8.4368234146
 Pb         5.4492101750       -0.2137121019        5.0424495996
 Br         8.3177959784       -0.2592784858        5.1596999472
 Br         5.6213656919        2.3320224401        6.1095096156
 Br         5.1918033231       -1.2365911344        7.6114836644
  C         8.3446960077        2.1373459248        8.1481970143
  N         8.7111335926        2.2568712258        6.7059838111
  H         8.7153860814        3.2531889731        6.4419247888
  H         7.9662272196        1.7936331230        6.1616364620
  H         9.6342154922        1.8579181938        6.4406820004
  H         7.7439116565        2.9782327149        8.3987876672
  H         9.2198762883        2.0852050288        8.7998626116
  H         7.7066734448        1.2660430054        8.2601394900
 Pb        -0.2756782112        4.8393547133        5.0684376572
 Br         2.5993897710        4.9040506206        4.7473760041
 Br        -0.4709292706        7.3776778828        6.1873393753
 Br        -0.2629060448        3.8103797983        7.6556236587
  C         2.4580465319        6.9843797665        8.0772397354
  N         2.5810772670        7.3947812049        6.6472936929
  H         2.4150565805        8.4026291036        6.4990655782
  H         1.8597475143        6.8842698951        6.1050327420
  H         3.5122549713        7.1485595253        6.2485761898
  H         1.6082962665        7.5044088110        8.5057958855
  H         3.3578821004        7.2418145476        8.6370483300
  H         2.2559512286        5.9075068841        8.1085799921
 Pb         5.4300560872        4.8750908212        4.9689206623
 Br         8.2663293553        4.9002264011        5.2510684401
 Br         5.2143286187        7.4109567719        3.8213511441
 Br         5.0859510020        5.8541880897        7.5798978963
  C         7.7315496098        6.9409069710        8.0897518213
  N         7.6386456386        7.4814070076        6.7090973403
  H         7.5576186584        8.5046675908        6.6885445738
  H         6.8412688221        7.0971362212        6.1606855450
  H         8.5177170378        7.2495813593        6.2168456390
  H         7.1441317129        7.5537635379        8.7729058957
  H         8.7721527340        6.9273677046        8.3694887560
  H         7.3632263362        5.9339133013        8.0620505664
      96
 i =       67, E =      -806.0108097145
 Pb        -0.3034812232       -0.1529740595       -0.1557635339
 Br         2.5305206573       -0.1030682604       -0.2553828100
 Br        -0.0696680379        2.4337163917        0.9233551593
 Br        -0.5347266062       -1.1305661374        2.4466246077
  C         2.9254369435        2.4567193106        2.9152596339
  N         3.1427905501        2.3929423700        1.4604791223
  H         3.1653823705        3.3516273343        1.0381529700
  H         2.3471791522        1.8835503984        1.0422599030
  H         4.0047053490        1.9027599000        1.1707348281
  H         2.1446617227        3.2044408573        3.0892203057
  H         3.8207416094        2.7475521025        3.4463324377
  H         2.6184058912        1.4676000949        3.2664279913
 Pb         5.3804626988       -0.1389782151       -0.1680539031
 Br         8.2682769011       -0.3732710908       -0.2988134732
 Br         5.4801337985        2.3753033426       -1.2622126085
 Br         5.5696093424        0.7376445992        2.4115814727
  C         8.2136141522        2.4235461513        3.1008123408
  N         8.1538073606        2.2787195035        1.6253068543
  H         8.2697801240        3.2046978294        1.1055168391
  H         7.2721178763        1.8883269540        1.2677015116
  H         8.9061648420        1.6732715195        1.2869784829
  H         7.3501570019        2.9754711574        3.4557361838
  H         9.1087237119        3.0115811055        3.3268140651
  H         8.2273290357        1.4348513318        3.5299829558
 Pb        -0.3573944388        4.9537851382       -0.1334357753
 Br         2.5400861844        5.0863415780        0.0729619048
 Br        -0.5807319120        7.4776695020       -1.2366525463
 Br        -0.4049935066        5.9256171948        2.4850010083
  C         2.1326106772        7.4631874729        2.9583591122
  N         2.0035095199        7.6922809544        1.5037476671
  H         2.0959986401        8.6963271843        1.2575565422
  H         1.1181917932        7.3276201359        1.0980751870
  H         2.7753208510        7.1782641944        1.0420953714
  H         1.2931847383        7.8186588536        3.5407810743
  H         3.0332637576        7.9835752724        3.2750883806
  H         2.2431660770        6.3825137703        3.1144234011
 Pb         5.4117553420        4.9005435193       -0.2042448899
 Br         8.2445224613        4.7696787982       -0.3575817149
 Br         5.2539448082        7.5117225810        0.9337300766
 Br         5.6420133948        3.9990005970        2.3819945739
  C         8.2620018132        7.5031016358        3.0052200524
  N         8.3796486974        7.3424295582        1.5323617467
  H         8.2755289490        8.2615359524        1.0368550735
  H         7.6401441645        6.7060116902        1.1859477122
  H         9.2923941043        6.9611106844        1.2243779110
  H         7.6553397850        8.3881712502        3.1965130811
  H         9.2407046130        7.6205745235        3.4619740363
  H         7.7873736687        6.6148782297        3.4080658590
 Pb        -0.2401106541       -0.1957835920        5.0538806832
 Br         2.5809679382       -0.1003041393        4.8379476887
 Br        -0.1622273179        2.3354326994        3.9256389433
 Br        -0.0739663457        0.8007535514        7.5854933460
  C         2.5294040063        2.5221507385        8.1672135674
  N         2.3776416541        2.6050775189        6.6946361005
  H         2.2552204430        3.5831097453        6.3635896584
  H         1.5683796687        2.0487435786        6.3454382255
  H         3.2328561996        2.2441726945        6.2473956010
  H         1.5874824004        2.6143560434        8.6842494970
  H         3.1752877455        3.3415867296        8.4692715497
  H         2.9998721135        1.5613715974        8.4077726047
 Pb         5.3966137336       -0.1919637193        4.9858172818
 Br         8.2967126706       -0.2819297336        5.1313681676
 Br         5.6458633248        2.3996114050        6.0937470085
 Br         5.2067245619       -1.2129798400        7.6258588838
  C         8.3315271958        2.1374257225        8.1244811582
  N         8.6978554143        2.3007263109        6.6936354911
  H         8.6956712662        3.3089765308        6.4168719760
  H         7.9668230579        1.8316599428        6.1326055590
  H         9.6018463442        1.8936857727        6.4150773468
  H         7.7273515916        3.0373405235        8.3727107605
  H         9.2045074727        2.1130706771        8.7690731605
  H         7.7202206304        1.2420402286        8.2294395600
 Pb        -0.2776865105        4.9066510962        5.0844774131
 Br         2.5538417481        4.9392634320        4.7642385610
 Br        -0.4436460461        7.4755489608        6.1258184053
 Br        -0.2833984923        3.9231556387        7.6702479906
  C         2.4498414053        7.0724859088        8.0628049964
  N         2.5703352618        7.4958158904        6.6384092780
  H         2.4099253919        8.5144359514        6.4851551995
  H         1.8566133984        6.9860482339        6.0892224662
  H         3.4934251221        7.2469067936        6.2371114404
  H         1.6131399684        7.6065845553        8.4941540555
  H         3.3477855561        7.3204024598        8.6230790181
  H         2.2325942689        5.9883788699        8.0820926651
 Pb         5.4095808564        4.9507755477        4.9626838531
 Br         8.2939115958        4.9709853066        5.2275779709
 Br         5.1943120845        7.4848184462        3.8718202293
 Br         5.0722666027        5.8652614273        7.5672019890
  C         7.7330851065        7.0136540814        8.0761167833
  N         7.6454878523        7.5643010530        6.6964275774
  H         7.5725860638        8.5994785440        6.6917693944
  H         6.8453386294        7.1904001283        6.1449241151
  H         8.5100920114        7.3269240179        6.1921151435
  H         7.1230583662        7.6030895795        8.7547186622
  H         8.7761840405        7.0034472725        8.3622688346
  H         7.3861041789        5.9895496232        8.0274917744
      96
 i =       68, E =      -806.0352441859
 Pb        -0.3157877121       -0.1590514107       -0.1521119606
 Br         2.5387230777       -0.1101086527       -0.2542002567
 Br        -0.0604396275        2.3939058436        0.9848872051
 Br        -0.5408233206       -1.1357008366        2.4256132687
  C         2.9343556307        2.4488570072        2.9163090880
  N         3.1544778392        2.3614274761        1.4526320316
  H         3.1809427974        3.3116644091        1.0285371736
  H         2.3598146326        1.8597115939        1.0301084466
  H         4.0289693027        1.8889148523        1.1734820106
  H         2.1436429677        3.1957010880        3.0715133423
  H         3.8405027405        2.7247822481        3.4451140336
  H         2.6120014498        1.4721976767        3.2446990388
 Pb         5.4101384360       -0.1882468886       -0.1817816386
 Br         8.2634083139       -0.3577416867       -0.3193584050
 Br         5.4831383125        2.3566863128       -1.3341898149
 Br         5.5910588305        0.8040314569        2.4427861132
  C         8.2325922064        2.4151576853        3.0916226895
  N         8.1791749999        2.2547849775        1.6125313812
  H         8.2974946440        3.1715625858        1.1076208918
  H         7.2794565749        1.8705389334        1.2734903248
  H         8.9312472145        1.6382406785        1.2813896976
  H         7.3598410523        2.9514800108        3.4470435154
  H         9.1260325066        3.0103652623        3.3117786306
  H         8.2682499553        1.4343579457        3.5248871023
 Pb        -0.3114408982        4.9479575889       -0.1222453086
 Br         2.5338359039        5.0749787216        0.0909078940
 Br        -0.6009616498        7.4724147021       -1.3055608634
 Br        -0.4140103016        5.8852505375        2.4899076570
  C         2.1312812081        7.4226128654        2.9614576398
  N         1.9849968834        7.6450270624        1.5073732821
  H         2.0907815097        8.6424935457        1.2504627549
  H         1.1026224189        7.2877405368        1.0955022558
  H         2.7595247488        7.1420747597        1.0421295948
  H         1.2818236368        7.7813458734        3.5274010727
  H         3.0369761075        7.9591878206        3.2623178787
  H         2.2482817264        6.3528006224        3.1036173281
 Pb         5.3797254064        4.8967679352       -0.2013584031
 Br         8.2622864466        4.7192570429       -0.3761423190
 Br         5.2725496794        7.4497767476        0.9358123021
 Br         5.6686962419        3.9507619472        2.3790601269
  C         8.2745815639        7.4651415488        3.0016128740
  N         8.4026229075        7.2882376401        1.5254186497
  H         8.2893222485        8.1998717838        1.0290271313
  H         7.6604356091        6.6537951456        1.1847615248
  H         9.3210824229        6.9034517546        1.2305122546
  H         7.6690758158        8.3480786329        3.1832064894
  H         9.2580423300        7.5800045703        3.4569107729
  H         7.7832706466        6.5875169721        3.4046921408
 Pb        -0.2822508506       -0.1825390305        5.0124150961
 Br         2.5854190841       -0.1150225946        4.8269025917
 Br        -0.1430068886        2.3387741216        3.8714238386
 Br        -0.0647711400        0.8006361618        7.6028217581
  C         2.5515948337        2.5234619135        8.1644326870
  N         2.3723474064        2.5741112191        6.6811455001
  H         2.2525284229        3.5454319077        6.3493481985
  H         1.5614415614        2.0309965876        6.3326262389
  H         3.2405287607        2.2262869957        6.2385288460
  H         1.5834995559        2.5957925900        8.6646271399
  H         3.1963383221        3.3409142207        8.4579398312
  H         3.0186511014        1.5749957164        8.3920322831
 Pb         5.4510988482       -0.2043765521        5.0064675011
 Br         8.3114251144       -0.2758715646        5.1357023035
 Br         5.6474804656        2.3713838910        6.1151765413
 Br         5.1971800646       -1.2151984303        7.6022852144
  C         8.3573538953        2.1230926335        8.1133569463
  N         8.7290966664        2.2770449179        6.6833052060
  H         8.7343396231        3.2773919891        6.3932075839
  H         7.9984183063        1.8115626568        6.1194385872
  H         9.6370313678        1.8701696128        6.4091371406
  H         7.7526019175        3.0229352430        8.3492721089
  H         9.2341134945        2.0976221289        8.7492919805
  H         7.7333116702        1.2375465915        8.2110026175
 Pb        -0.2805129724        4.8572930051        5.0454447176
 Br         2.5723275633        4.9164811871        4.7456170226
 Br        -0.4552157926        7.4328616388        6.1943100621
 Br        -0.2863737698        3.8764730592        7.6484281421
  C         2.4439312777        7.0400082778        8.0503337845
  N         2.5818863258        7.4461060728        6.6207984946
  H         2.4083697157        8.4573384738        6.4737011037
  H         1.8631652565        6.9425615245        6.0755678250
  H         3.5158930542        7.2081461714        6.2285631272
  H         1.6068154388        7.5812070790        8.4778243084
  H         3.3533443351        7.2737389410        8.6053873833
  H         2.2197970463        5.9657974568        8.0705126492
 Pb         5.4263184339        4.9174297870        4.9813990982
 Br         8.2938490153        4.9354817624        5.2246003245
 Br         5.2022913702        7.4458165734        3.8244387988
 Br         5.0785272497        5.8582652482        7.5606060514
  C         7.7388937685        6.9706318296        8.0623447839
  N         7.6487754398        7.5184973613        6.6854187650
  H         7.5806734871        8.5465892867        6.6855055611
  H         6.8402339197        7.1543437588        6.1409444227
  H         8.5180694874        7.2785631147        6.1813743602
  H         7.1286173120        7.5481095101        8.7446658781
  H         8.7986326831        6.9514039491        8.3386116808
  H         7.3874842803        5.9520130103        8.0115600479
      96
 i =       69, E =      -806.0355644755
 Pb        -0.3379253061       -0.1616513004       -0.1447798146
 Br         2.5486312379       -0.1175923801       -0.2484177234
 Br        -0.0480687438        2.3834916252        0.9857942642
 Br        -0.5587330082       -1.1586218601        2.4333039290
  C         2.9377264309        2.4381926141        2.9006184786
  N         3.1623053789        2.3519501302        1.4320662026
  H         3.1837437029        3.2903848093        1.0383748408
  H         2.3635689353        1.8291350298        1.0219126060
  H         4.0536286050        1.8720350343        1.1798606504
  H         2.1526378387        3.1558572666        3.0729109180
  H         3.8373864319        2.6876510563        3.4595875263
  H         2.5812885096        1.4649425352        3.2475758355
 Pb         5.4232292841       -0.1610584853       -0.1969889771
 Br         8.2688476737       -0.3493493464       -0.3298212870
 Br         5.4877588242        2.3415111164       -1.3117979067
 Br         5.6135943289        0.8477908127        2.4607915887
  C         8.2553573681        2.4190093206        3.0624049763
  N         8.1967844436        2.2568247549        1.5789018136
  H         8.3198098051        3.1612265927        1.1358631490
  H         7.2726414780        1.8599274706        1.2753011647
  H         8.9607556753        1.6035113560        1.2813133456
  H         7.3806908338        2.8979798900        3.4546587446
  H         9.1213308768        2.9922190356        3.3201332565
  H         8.3203488141        1.4319125480        3.5581328241
 Pb        -0.3436764591        4.9159015389       -0.1371088336
 Br         2.5312456531        5.0603967920        0.1074804824
 Br        -0.6087213598        7.4313170747       -1.2819944547
 Br        -0.4119293995        5.8835076796        2.4878391641
  C         2.1326187975        7.3837813628        2.9627818980
  N         1.9802377581        7.6109066104        1.5059398813
  H         2.0859784642        8.5994640765        1.2657732366
  H         1.0900643037        7.2546298679        1.1015294221
  H         2.7559304565        7.1042663329        1.0392816418
  H         1.2796170435        7.7241239966        3.5378306875
  H         3.0344486385        7.9177446228        3.2677782097
  H         2.2686987894        6.3211349402        3.1066502905
 Pb         5.4058782178        4.8493032309       -0.1875870148
 Br         8.2874099231        4.6762450515       -0.3791054522
 Br         5.2751470287        7.3846652677        0.9458315721
 Br         5.6801074997        3.9088138996        2.3948031516
  C         8.2800922803        7.4145447164        3.0126242415
  N         8.4086988595        7.2359312875        1.5305251975
  H         8.2961470385        8.1399516763        1.0340938626
  H         7.6739599353        6.6074566570        1.1785495201
  H         9.3352767847        6.8621429287        1.2457875254
  H         7.6639295092        8.2859472069        3.1813212838
  H         9.2587654494        7.5345707687        3.4762566765
  H         7.7672998847        6.5451733274        3.4034889768
 Pb        -0.2693879913       -0.1935601311        5.0116158223
 Br         2.5959277530       -0.1196846545        4.8480549103
 Br        -0.1509021019        2.3209477069        3.8846256911
 Br        -0.0589503530        0.8274595549        7.6324618577
  C         2.5538061469        2.5040985684        8.1806964027
  N         2.3818375917        2.5509751955        6.6959172468
  H         2.2532169659        3.5146448085        6.3623569782
  H         1.5620889664        2.0099702129        6.3586190852
  H         3.2443031884        2.2013455731        6.2404688274
  H         1.5898440660        2.5811922051        8.6873074838
  H         3.2042170274        3.3255967129        8.4609832555
  H         3.0501499895        1.5632883300        8.4091409597
 Pb         5.4306839547       -0.2151029664        5.0395839074
 Br         8.3239961364       -0.2698268559        5.1577148058
 Br         5.6647185220        2.3465303910        6.1223715763
 Br         5.1978547377       -1.2148198460        7.6140188916
  C         8.3761957276        2.1340063009        8.1177641970
  N         8.7539927486        2.2604012285        6.6734071665
  H         8.7618182593        3.2498040021        6.4034926402
  H         8.0121433439        1.8000364520        6.1209155496
  H         9.6770530399        1.8545076851        6.4189012434
  H         7.7626192261        2.9592748555        8.3702473397
  H         9.2575430518        2.0828389321        8.7660915461
  H         7.7544466358        1.2508741416        8.2171984654
 Pb        -0.2837831985        4.8391061487        5.0791118024
 Br         2.5787473538        4.8932681127        4.7574985089
 Br        -0.4603620531        7.3870000062        6.1902089054
 Br        -0.2806200093        3.8291650096        7.6783811229
  C         2.4371280964        7.0102942058        8.0666470529
  N         2.5866890101        7.4078385223        6.6306357731
  H         2.4102246127        8.4097820822        6.4840869009
  H         1.8684173589        6.9064858114        6.0814907085
  H         3.5294493960        7.1786362886        6.2464272794
  H         1.6059374809        7.5636981747        8.4942518616
  H         3.3543071100        7.2279164715        8.6213623453
  H         2.1951218657        5.9489708153        8.0874113478
 Pb         5.4354299398        4.8942137106        4.9858343253
 Br         8.3073077601        4.9054271119        5.2422450255
 Br         5.1969190016        7.3953304026        3.8414087843
 Br         5.0726991403        5.8508046855        7.5690323502
  C         7.7463419147        6.9097564188        8.0713282475
  N         7.6499368273        7.4782471532        6.7027983612
  H         7.5956714698        8.4974208105        6.7095872533
  H         6.8340304576        7.1256081175        6.1603442081
  H         8.5196475573        7.2300184867        6.1949193662
  H         7.1368219011        7.4846665658        8.7661481343
  H         8.7963505731        6.9117794050        8.3553540421
  H         7.4014124159        5.8969236523        8.0167260260
      96
 i =       70, E =      -806.0461225637
 Pb        -0.3225089576       -0.1520102951       -0.1523588237
 Br         2.5389704800       -0.1139153836       -0.2442315957
 Br        -0.0494434636        2.3969759703        0.9759925837
 Br        -0.5714253703       -1.1674063562        2.4392830151
  C         2.9254014773        2.4223468044        2.8954528094
  N         3.1619978017        2.3538931031        1.4353760686
  H         3.1796191109        3.2978220069        1.0208212058
  H         2.3787812495        1.8228035163        1.0101389784
  H         4.0479536716        1.8772771660        1.1792989826
  H         2.1489756474        3.1692250235        3.0604530831
  H         3.8220310392        2.6720247392        3.4563712867
  H         2.5579514959        1.4481601724        3.2262673342
 Pb         5.4085691791       -0.1767006584       -0.1639065042
 Br         8.2566339328       -0.3574355019       -0.3293527839
 Br         5.4952699021        2.3540000849       -1.3053795641
 Br         5.6061639883        0.8305052152        2.4566645184
  C         8.2613237520        2.4108573894        3.0715010799
  N         8.1907053405        2.2538279727        1.5899199786
  H         8.3313278950        3.1661747140        1.1160454592
  H         7.2767320399        1.8788831624        1.2654758113
  H         8.9407371013        1.6145272176        1.2735372630
  H         7.3718846755        2.8876431740        3.4524740434
  H         9.1200619304        3.0251899894        3.3073303727
  H         8.3501378130        1.4224184823        3.5342067845
 Pb        -0.3276874056        4.9227914246       -0.1157572271
 Br         2.5374213693        5.0721743532        0.1076694460
 Br        -0.6177485280        7.4425272299       -1.2686144164
 Br        -0.4058637713        5.9050399376        2.4955254488
  C         2.1299963228        7.4030081435        2.9532117951
  N         1.9738375505        7.6449858735        1.5014291399
  H         2.0776119846        8.6388771343        1.2711958245
  H         1.0818364062        7.2859184099        1.1024067967
  H         2.7427573785        7.1300991378        1.0286926488
  H         1.2798589420        7.7289442884        3.5403000883
  H         3.0221993026        7.9447772004        3.2621931810
  H         2.2834311408        6.3340548524        3.0957068977
 Pb         5.3912392942        4.8905168108       -0.1943882939
 Br         8.2655816051        4.6891387589       -0.3751656152
 Br         5.2663301899        7.4333210483        0.9498269738
 Br         5.6757859039        3.9129579775        2.3934493496
  C         8.2553113334        7.4232276512        3.0062599628
  N         8.3977520852        7.2524669080        1.5287775126
  H         8.2856562323        8.1602404535        1.0322795067
  H         7.6719442420        6.6127523453        1.1706506131
  H         9.3267361994        6.8832093960        1.2519116181
  H         7.6400701883        8.3033905489        3.1730997015
  H         9.2265600762        7.5446566037        3.4811013465
  H         7.7439430516        6.5505103448        3.3934717121
 Pb        -0.2764971177       -0.1831282977        5.0260250885
 Br         2.5833879205       -0.1053188338        4.8422628661
 Br        -0.1622361523        2.3304616937        3.8917808078
 Br        -0.0553868094        0.8309331819        7.6126246506
  C         2.5573212163        2.5022139244        8.1587251162
  N         2.3804880878        2.5530135263        6.6814801508
  H         2.2494821458        3.5201513790        6.3450712724
  H         1.5586059304        2.0033541544        6.3545427946
  H         3.2339236099        2.1943645141        6.2193389796
  H         1.6054830195        2.5835529878        8.6756100245
  H         3.2025755583        3.3358724395        8.4361045853
  H         3.0604157561        1.5595567995        8.3933322160
 Pb         5.4371678684       -0.1969294151        5.0306385958
 Br         8.3109538013       -0.2772201688        5.1417097825
 Br         5.6706626246        2.3669666847        6.1139278664
 Br         5.1922233875       -1.2177132296        7.6098696422
  C         8.3759963155        2.1230433925        8.0956258653
  N         8.7584848885        2.2675825405        6.6592915298
  H         8.7669795155        3.2611258524        6.3781964641
  H         8.0233923666        1.8068229270        6.0977941322
  H         9.6732305875        1.8592804707        6.4009593919
  H         7.7622372411        2.9835347129        8.3407590738
  H         9.2491089729        2.0913684919        8.7424692627
  H         7.7613638746        1.2330490510        8.1876238872
 Pb        -0.2860385721        4.8492949328        5.0645054638
 Br         2.5753242863        4.8999328306        4.7552757452
 Br        -0.4490762529        7.4123590534        6.1778159964
 Br        -0.2850616012        3.8337082693        7.6607455474
  C         2.4262222767        7.0380722923        8.0496581980
  N         2.5790938350        7.4399571717        6.6172800555
  H         2.4047897513        8.4455251384        6.4659766211
  H         1.8712660837        6.9289710773        6.0612156857
  H         3.5219749000        7.2088998822        6.2399854756
  H         1.6075843382        7.6127780301        8.4760312183
  H         3.3414905022        7.2462751631        8.6067376557
  H         2.1618796620        5.9757192953        8.0742393488
 Pb         5.4328581235        4.9035004575        4.9967190273
 Br         8.2934437042        4.9280519419        5.2299214144
 Br         5.1714419349        7.4209155750        3.8355158279
 Br         5.0633643839        5.8533730678        7.5703377555
  C         7.7363886407        6.9149233207        8.0540723561
  N         7.6370935346        7.4985354848        6.6923869623
  H         7.5944391665        8.5235183350        6.7075533409
  H         6.8175502610        7.1568714486        6.1488764914
  H         8.4979234276        7.2446704403        6.1765843786
  H         7.1210809710        7.4828753373        8.7514301122
  H         8.7802937625        6.9290660027        8.3411336259
  H         7.3980086196        5.8947529434        7.9869427946
      96
 i =       71, E =      -806.0487869989
 Pb        -0.3238894049       -0.1779726586       -0.1228497863
 Br         2.5349112615       -0.1045572332       -0.2361324840
 Br        -0.0396948715        2.3915168990        0.9997980950
 Br        -0.5900075225       -1.1341640653        2.4361664233
  C         2.8994425271        2.4049655415        2.8911899604
  N         3.1664280736        2.3483550919        1.4358506460
  H         3.1774616364        3.2998751588        0.9970817728
  H         2.4077947727        1.8135684690        0.9847353555
  H         4.0507105238        1.8922990111        1.1767004867
  H         2.1363859212        3.1882420648        3.0448590743
  H         3.7993230130        2.6378998078        3.4528199707
  H         2.5172683343        1.4324713850        3.1777164635
 Pb         5.4015840945       -0.1608184209       -0.1638291667
 Br         8.2534980991       -0.3676673370       -0.3272832909
 Br         5.5080574502        2.3827855011       -1.2902939150
 Br         5.6068384166        0.8091076150        2.4507515742
  C         8.2833632516        2.4018676094        3.0831977295
  N         8.2038402564        2.2541477571        1.6046409264
  H         8.3636074942        3.1761272670        1.0933393884
  H         7.2981803236        1.9120496288        1.2558247778
  H         8.9249571101        1.6190861371        1.2570476519
  H         7.3683922065        2.8625807564        3.4528878934
  H         9.1278206810        3.0875754041        3.2794898511
  H         8.4313525319        1.4133735884        3.4885027090
 Pb        -0.3095879019        4.9602285529       -0.1163333594
 Br         2.5296969930        5.1034241739        0.1166867956
 Br        -0.6335018994        7.4738458279       -1.2685298622
 Br        -0.3982296094        5.9231965021        2.4956763866
  C         2.1324360769        7.4329723116        2.9507382415
  N         1.9598380774        7.6988013236        1.5063166311
  H         2.0654715155        8.7034506107        1.2791112816
  H         1.0708550121        7.3495999842        1.1023043987
  H         2.7145649109        7.1896984593        1.0102227884
  H         1.2788505640        7.7413769688        3.5417794593
  H         3.0127359223        8.0057344881        3.2520592141
  H         2.3149504582        6.3582981812        3.0665729717
 Pb         5.3809057962        4.9037975544       -0.1647132641
 Br         8.2705902212        4.7110875726       -0.3676760243
 Br         5.2581127289        7.4596359273        0.9753773738
 Br         5.6784821950        3.9568826363        2.3991720276
  C         8.2126674581        7.4434796529        2.9967371362
  N         8.3931030335        7.2772648335        1.5237128390
  H         8.2768118162        8.1915370296        1.0284185943
  H         7.6807705402        6.6193224410        1.1572063970
  H         9.3274039922        6.9158086963        1.2624933467
  H         7.6004036275        8.3270282614        3.1652930575
  H         9.1781482135        7.5574404594        3.4890830505
  H         7.7061108079        6.5653224417        3.3785179935
 Pb        -0.2890964892       -0.1802277533        5.0075508058
 Br         2.5754931343       -0.0830365066        4.8366309900
 Br        -0.1702553693        2.3452251455        3.8758919718
 Br        -0.0393537254        0.8303888726        7.5966119815
  C         2.5884861159        2.5115893786        8.1318667742
  N         2.3745248020        2.5456034495        6.6579153192
  H         2.2468700081        3.5178989488        6.3185981513
  H         1.5511466399        1.9959845157        6.3423652527
  H         3.2213797018        2.1819093208        6.1890922954
  H         1.6364482286        2.5808167950        8.6540754767
  H         3.2250800791        3.3453792135        8.4071857759
  H         3.0777336527        1.5707135369        8.3641859289
 Pb         5.4389993746       -0.1944025478        5.0308058550
 Br         8.2948001877       -0.2891018382        5.1225196885
 Br         5.6973011065        2.3789531544        6.1316171494
 Br         5.1874664438       -1.2114838803        7.6124865394
  C         8.3920051398        2.1139697818        8.0545410322
  N         8.7823921514        2.2828393565        6.6307551430
  H         8.7953452115        3.2822960866        6.3386774534
  H         8.0583053599        1.8159367084        6.0568326771
  H         9.6865145843        1.8645572922        6.3725996418
  H         7.7738705251        3.0127186153        8.2901403624
  H         9.2536921893        2.1018769853        8.7070148366
  H         7.7810176909        1.2097982743        8.1414166143
 Pb        -0.2680151620        4.8749218715        5.0605769310
 Br         2.5720066846        4.9104627870        4.7586523108
 Br        -0.4382188762        7.4429706893        6.1930884560
 Br        -0.2941023195        3.8667260126        7.6533673543
  C         2.4016526750        7.0938983412        8.0268708851
  N         2.5752501414        7.4947231073        6.5982250229
  H         2.3964455135        8.5063637478        6.4382911660
  H         1.8830036940        6.9740638904        6.0300806482
  H         3.5182767404        7.2652010996        6.2312809007
  H         1.6066607218        7.7076547474        8.4485376620
  H         3.3218276346        7.2764782185        8.5821097401
  H         2.0983569963        6.0333490458        8.0542939106
 Pb         5.4072387706        4.9287500331        4.9582526724
 Br         8.2846355067        4.9669716090        5.2165124011
 Br         5.1466782391        7.4659323675        3.8484669967
 Br         5.0445123048        5.8856965016        7.5539736097
  C         7.7252093101        6.9308092409        8.0321846266
  N         7.6287168780        7.5301965792        6.6780043657
  H         7.6065278348        8.5649066819        6.7155249400
  H         6.7969093035        7.2189826082        6.1340987895
  H         8.4734810895        7.2692560138        6.1445366937
  H         7.0929092969        7.4693507939        8.7318054902
  H         8.7795224064        6.9487702301        8.3151818941
  H         7.4095411108        5.8974391591        7.9336732105
      96
 i =       72, E =      -806.0612538842
 Pb        -0.3344306086       -0.1602487621       -0.1261436393
 Br         2.5326343146       -0.1048891137       -0.2270372662
 Br        -0.0196152172        2.3965609699        1.0085448807
 Br        -0.6175139561       -1.1431287666        2.4549371960
  C         2.8798581257        2.3906026415        2.8746273630
  N         3.1699339685        2.3393231351        1.4173275854
  H         3.1745160635        3.2849562272        0.9943329969
  H         2.4254202660        1.7860094775        0.9593514894
  H         4.0714768878        1.8898627348        1.1836074935
  H         2.1305170550        3.1652636329        3.0373277233
  H         3.7773531904        2.5823503862        3.4644059427
  H         2.4634420388        1.4232129018        3.1442719743
 Pb         5.4115563998       -0.1659104418       -0.1325118508
 Br         8.2503720020       -0.3676813572       -0.3364099897
 Br         5.5187965801        2.3675431690       -1.2906780298
 Br         5.6215074295        0.8147808130        2.4690493020
  C         8.3077907406        2.4028480080        3.0656160889
  N         8.2231204464        2.2557371691        1.5836802588
  H         8.3939914336        3.1723243431        1.1023130327
  H         7.2990946060        1.9209097202        1.2542737303
  H         8.9346263260        1.5898953514        1.2429419276
  H         7.3770221132        2.8003610920        3.4648694443
  H         9.1201516407        3.1056431847        3.2690325682
  H         8.5265923331        1.4139734334        3.4779378949
 Pb        -0.3180621304        4.9367468327       -0.0972454145
 Br         2.5387930841        5.1075910917        0.1359136692
 Br        -0.6525972563        7.4503200582       -1.2758980325
 Br        -0.3919259084        5.9103991240        2.5100158689
  C         2.1358471453        7.4169984668        2.9537313899
  N         1.9427032121        7.6974298046        1.5107255977
  H         2.0539672419        8.7020697888        1.2958506181
  H         1.0511907598        7.3595418455        1.1062823076
  H         2.6910780439        7.2007663042        0.9963215426
  H         1.2750582684        7.6981139919        3.5509574250
  H         3.0053347676        8.0096050490        3.2512028453
  H         2.3494770792        6.3478727713        3.0449692645
 Pb         5.3933780618        4.9051475705       -0.1668730374
 Br         8.2663721543        4.6844789423       -0.3680533867
 Br         5.2537363626        7.4581423441        0.9842027619
 Br         5.6918035300        3.9329553097        2.4084249932
  C         8.1784870857        7.4109786316        2.9986165677
  N         8.3891525491        7.2435024597        1.5236107597
  H         8.2677530647        8.1557054938        1.0265870556
  H         7.6913271149        6.5832794470        1.1425148508
  H         9.3329262826        6.8957299801        1.2802912695
  H         7.5628862803        8.2883969639        3.1600023919
  H         9.1400016379        7.5193128136        3.5068745473
  H         7.6616792286        6.5363012815        3.3670760916
 Pb        -0.2853652640       -0.1765641005        5.0295825545
 Br         2.5680253315       -0.0769571221        4.8405405443
 Br        -0.1699159492        2.3462743046        3.8717768267
 Br        -0.0275733073        0.8120246879        7.6008057006
  C         2.6129000089        2.5037380182        8.1268260477
  N         2.3766520983        2.5212124714        6.6526781724
  H         2.2450402697        3.4890515234        6.3109784736
  H         1.5465445211        1.9751603613        6.3529591052
  H         3.2162215619        2.1532637097        6.1723463001
  H         1.6614040466        2.5646882002        8.6572779192
  H         3.2474694566        3.3369225658        8.3912252063
  H         3.1100426942        1.5715204204        8.3566069238
 Pb         5.4243064525       -0.1868769709        5.0276896134
 Br         8.2949842517       -0.2946033709        5.1304439206
 Br         5.7159335411        2.3821817189        6.1436694698
 Br         5.1793918945       -1.2146889726        7.6246472788
  C         8.4084207157        2.1138231521        8.0297111390
  N         8.8101382595        2.2766853401        6.6033763076
  H         8.8301963516        3.2715652275        6.3199321656
  H         8.0870568931        1.8104522333        6.0281387241
  H         9.7203353172        1.8533693926        6.3615820493
  H         7.7817849391        2.9833495746        8.2715122930
  H         9.2689339972        2.0901921931        8.6959565531
  H         7.8056422523        1.2045938361        8.1140181810
 Pb        -0.2806068531        4.8691006247        5.0658177535
 Br         2.5659256164        4.8924776493        4.7610021464
 Br        -0.4400194781        7.4327448739        6.2079740777
 Br        -0.2888378024        3.8536869913        7.6540646442
  C         2.3725184670        7.1050027178        8.0241620413
  N         2.5750673350        7.4945159293        6.5919652129
  H         2.3895910589        8.5017471306        6.4274073959
  H         1.8930982170        6.9724662243        6.0136403832
  H         3.5259253416        7.2696935764        6.2411387529
  H         1.6004202485        7.7476525794        8.4435654932
  H         3.3041897634        7.2500188074        8.5783625935
  H         2.0340968926        6.0585207895        8.0519090609
 Pb         5.4156945655        4.9179360900        4.9884591351
 Br         8.2852289135        4.9603408642        5.2198756232
 Br         5.1260836649        7.4488388535        3.8580445500
 Br         5.0249290640        5.8738649991        7.5660024715
  C         7.7176357367        6.8891500587        8.0240860455
  N         7.6221467251        7.5122750831        6.6804472538
  H         7.6230978115        8.5449759355        6.7407375963
  H         6.7755949403        7.2298641640        6.1403645545
  H         8.4549414753        7.2400201301        6.1319097047
  H         7.0737810689        7.3992738088        8.7353232524
  H         8.7754143692        6.9184485829        8.3105420186
  H         7.4229486445        5.8525819802        7.9022316368
      96
 i =       73, E =      -806.0725311084
 Pb        -0.3359458151       -0.1570894992       -0.1024223356
 Br         2.5276584491       -0.1163483349       -0.2027936489
 Br         0.0248420057        2.3920987076        1.0123945687
 Br        -0.6832130447       -1.1777530880        2.4896985609
  C         2.8401036593        2.3353573776        2.8499788761
  N         3.1748891960        2.3315355484        1.4050064135
  H         3.1673592810        3.2659290584        0.9803820597
  H         2.4770635855        1.7326848737        0.9105046575
  H         4.1016808412        1.8988832159        1.2089291072
  H         2.1180466484        3.1417740370        3.0093461794
  H         3.7235898010        2.4665356375        3.4921366411
  H         2.3358232765        1.3825508314        3.0681522440
 Pb         5.4089726996       -0.1624403965       -0.1041529651
 Br         8.2462496942       -0.3641471273       -0.3652431469
 Br         5.5511965420        2.3428189374       -1.2727856390
 Br         5.6568273883        0.8614938322        2.5214615796
  C         8.3665428453        2.3899571834        3.0510516509
  N         8.2472690731        2.2381221502        1.5586765652
  H         8.4624788917        3.1447578744        1.1045579178
  H         7.2958991588        1.9478469902        1.2457555357
  H         8.9396000724        1.5527294779        1.2162857195
  H         7.3888203367        2.6553932641        3.4930854969
  H         9.1045575663        3.1604814349        3.2553445597
  H         8.7311662926        1.4143422067        3.4389120795
 Pb        -0.3161717129        4.9060318435       -0.0788518607
 Br         2.5485335460        5.1173409081        0.1802219777
 Br        -0.7020151292        7.4026375539       -1.2306563462
 Br        -0.3967822766        5.9110956227        2.5263979698
  C         2.1399026588        7.3878337757        2.9469552556
  N         1.8987948693        7.7004365500        1.5106018919
  H         2.0197834263        8.7026729916        1.3499372720
  H         0.9919776684        7.3739902524        1.1223832798
  H         2.6447357043        7.2153469294        0.9734529523
  H         1.2727031071        7.5942361929        3.5799313921
  H         2.9768966158        8.0084099984        3.2548648960
  H         2.4327504900        6.3302073621        3.0126597010
 Pb         5.3981032469        4.8761316576       -0.1496987850
 Br         8.2697514659        4.6183155364       -0.3808343158
 Br         5.2451089051        7.4126539271        1.0248205771
 Br         5.7214082917        3.8829454101        2.4361576021
  C         8.1120337330        7.3235187540        3.0016867977
  N         8.3681475033        7.1738571369        1.5316834338
  H         8.2448130239        8.0783260083        1.0303478358
  H         7.7091727085        6.4966394921        1.1130459637
  H         9.3331231061        6.8506830851        1.3298875155
  H         7.4863413612        8.2122759274        3.1360163042
  H         9.0494458623        7.4362928668        3.5521294096
  H         7.5503504510        6.4569664763        3.3408613072
 Pb        -0.2997005442       -0.1728101734        5.0356803447
 Br         2.5670864227       -0.0712183021        4.8421711347
 Br        -0.1678288962        2.3311155718        3.9054976870
 Br         0.0037570230        0.8176441316        7.6369612531
  C         2.6435301770        2.4696024880        8.1192678279
  N         2.3934291883        2.4857545936        6.6602076552
  H         2.2404577527        3.4422817930        6.3008138400
  H         1.5476217519        1.9283548403        6.4022570521
  H         3.2048107813        2.0885946387        6.1463774920
  H         1.7174187090        2.5416590524        8.6823744068
  H         3.2760200332        3.3382676242        8.3470903969
  H         3.2022855656        1.5519924688        8.3598946847
 Pb         5.4159888402       -0.1815479914        5.0802515500
 Br         8.2856641712       -0.2952007174        5.1654174840
 Br         5.7420273340        2.3702716898        6.1553778833
 Br         5.1559894020       -1.2116205586        7.6551306532
  C         8.4390026125        2.0937353938        7.9957036727
  N         8.8637262613        2.2540451846        6.5671004288
  H         8.9052596936        3.2401746328        6.2843429127
  H         8.1496520559        1.8004407807        5.9740235769
  H         9.7837678647        1.8384517703        6.3468288991
  H         7.7940340788        2.9363860896        8.2359781558
  H         9.2948841075        2.0763694599        8.6701571454
  H         7.8616441319        1.1802037409        8.0544079228
 Pb        -0.3021125209        4.8429550952        5.0926981390
 Br         2.5573202378        4.8583118577        4.7711905455
 Br        -0.4522122473        7.3991966622        6.2134314807
 Br        -0.2614994921        3.7987066208        7.6788087269
  C         2.3124198784        7.1299557027        8.0267909958
  N         2.5644517849        7.4982509589        6.5891007119
  H         2.3806859082        8.4933492490        6.4137529019
  H         1.9115730101        6.9644902494        5.9831620802
  H         3.5406005653        7.2802350148        6.2847351788
  H         1.5912268133        7.8368477436        8.4390366973
  H         3.2588290264        7.1927633921        8.5879858803
  H         1.8837130592        6.1174724982        8.0586698153
 Pb         5.4288146346        4.8743353940        5.0406417369
 Br         8.2841030717        4.9399202699        5.2430941620
 Br         5.0747772815        7.3896378431        3.8619072729
 Br         4.9781299009        5.8514852137        7.6025367799
  C         7.7066407256        6.7741047266        8.0071405414
  N         7.6016876173        7.4757319522        6.6996665632
  H         7.6593348034        8.5010639497        6.8046424577
  H         6.7244177142        7.2534770340        6.1694743287
  H         8.4089998633        7.1712373008        6.1215688700
  H         7.0456921656        7.2415901550        8.7489565190
  H         8.7412560390        6.8562961726        8.3213482632
  H         7.4454671206        5.7328525873        7.8432904432
      96
 i =       74, E =      -806.0829221598
 Pb        -0.3449171640       -0.1504347531       -0.0988621602
 Br         2.5423907838       -0.1163407294       -0.1891933725
 Br         0.0467315864        2.3794877312        1.0277807493
 Br        -0.7160576705       -1.1829013933        2.4864735422
  C         2.8070699412        2.3209318412        2.8368806758
  N         3.1877186364        2.3306909109        1.3980990756
  H         3.1597953360        3.2662498797        0.9776617484
  H         2.5068169262        1.7274900772        0.8903726540
  H         4.1227512130        1.9175522102        1.2143569964
  H         2.1070922774        3.1431794200        3.0020497697
  H         3.6852727534        2.4174577830        3.4928288711
  H         2.2801963472        1.3758072613        3.0204198014
 Pb         5.4178377539       -0.1596220230       -0.0860935847
 Br         8.2335273344       -0.3682669297       -0.3723403879
 Br         5.5614365588        2.3573548981       -1.2677302367
 Br         5.6595169251        0.8496268607        2.5258461563
  C         8.3982316854        2.3828924952        3.0373056441
  N         8.2575213897        2.2427654582        1.5505666991
  H         8.4890456081        3.1470546369        1.0955966907
  H         7.2997383287        1.9669297055        1.2439439992
  H         8.9322704031        1.5343374948        1.2021497076
  H         7.4122656704        2.5838426605        3.5043772328
  H         9.0857534119        3.2042319690        3.2442041653
  H         8.8119442122        1.4225266763        3.4048214655
 Pb        -0.3202575456        4.8980177166       -0.0682887298
 Br         2.5393542976        5.1379713241        0.1999945953
 Br        -0.7221995539        7.4117914807       -1.2291358864
 Br        -0.4086817448        5.9140373272        2.5412770475
  C         2.1385491265        7.3895399434        2.9459236244
  N         1.8813380129        7.7229930267        1.5218065025
  H         1.9917696083        8.7310230595        1.3800541071
  H         0.9693902831        7.4058604043        1.1371883852
  H         2.6170735816        7.2492819638        0.9602326891
  H         1.2729231804        7.5688076795        3.5878647405
  H         2.9581909711        8.0442128885        3.2482401606
  H         2.4687068794        6.3391605998        2.9897058473
 Pb         5.4173780805        4.8732082776       -0.1366489683
 Br         8.2775675902        4.6044348960       -0.3860892023
 Br         5.2340132349        7.3992052543        1.0454546447
 Br         5.7362101341        3.8802606867        2.4482040894
  C         8.0621824670        7.3130593794        2.9937718471
  N         8.3559448208        7.1684492884        1.5302095802
  H         8.2283825505        8.0716812002        1.0318180879
  H         7.7141191040        6.4741838990        1.1014359089
  H         9.3250332170        6.8482869411        1.3475852737
  H         7.4405836682        8.1927859169        3.1295005620
  H         8.9934289937        7.4089425995        3.5631055840
  H         7.5021171357        6.4481284610        3.3177786913
 Pb        -0.2985341282       -0.1712576176        5.0645918050
 Br         2.5614571240       -0.0646508225        4.8200299831
 Br        -0.1560822776        2.3467409571        3.8962797655
 Br         0.0236458778        0.8099053873        7.6510189706
  C         2.6772096186        2.4777050709        8.1107331237
  N         2.3898677529        2.4716386800        6.6527516045
  H         2.2409525898        3.4260168154        6.2886913440
  H         1.5423025430        1.9146961911        6.4102035853
  H         3.1976618330        2.0709234741        6.1361019853
  H         1.7486619099        2.5348797873        8.6806026614
  H         3.3025856255        3.3403883224        8.3320719665
  H         3.2268188669        1.5676851528        8.3444372242
 Pb         5.4118977847       -0.2040868322        5.0852372090
 Br         8.2714431063       -0.2967937447        5.1732471050
 Br         5.7548606095        2.3567812505        6.1873228958
 Br         5.1407190447       -1.2251356803        7.6615447847
  C         8.4558222724        2.0859758770        7.9649872773
  N         8.8869921936        2.2565894461        6.5470309691
  H         8.9349193211        3.2440543139        6.2664326972
  H         8.1831344754        1.7987204640        5.9422057731
  H         9.8063612108        1.8323010215        6.3357943029
  H         7.8002648582        2.9247202614        8.2002306703
  H         9.3028893846        2.0754716383        8.6484625388
  H         7.8693131426        1.1642430725        8.0199947279
 Pb        -0.2819718275        4.8531855888        5.0930083621
 Br         2.5615259877        4.8581728747        4.7720474953
 Br        -0.4695944648        7.3910499703        6.2284528162
 Br        -0.2386574279        3.7943743770        7.6797704090
  C         2.2752681222        7.1617587338        8.0244395760
  N         2.5593932066        7.5164555271        6.5894357125
  H         2.3743483646        8.5129263713        6.3960456174
  H         1.9240520373        6.9845768745        5.9657933873
  H         3.5390339956        7.3065608510        6.3004542108
  H         1.5835683714        7.9078971577        8.4252327237
  H         3.2205986498        7.1937349008        8.5828724340
  H         1.8094446215        6.1679949507        8.0500843311
 Pb         5.3984477180        4.8962395139        5.0375027898
 Br         8.2634321066        4.9454787453        5.2535796571
 Br         5.0566524738        7.4003034566        3.8895871824
 Br         4.9483444154        5.8461062899        7.5894831464
  C         7.6934625271        6.7414971984        7.9967388673
  N         7.5857424046        7.4701692294        6.7054187600
  H         7.6771753724        8.4952855188        6.8322407852
  H         6.6970977974        7.2894764501        6.1765774842
  H         8.3783684081        7.1646420155        6.1084365490
  H         7.0194741476        7.1834968647        8.7393958318
  H         8.7279974382        6.8366853365        8.3156954695
  H         7.4496206173        5.6960049599        7.8005776244
      96
 i =       75, E =      -806.0850417192
 Pb        -0.3440378798       -0.1825878809       -0.0650853315
 Br         2.5421859511       -0.1090784401       -0.1735318432
 Br         0.0619899007        2.3857224512        1.0465046760
 Br        -0.7369685310       -1.1312414401        2.5132573754
  C         2.7731580811        2.3255794607        2.8231027879
  N         3.2042233355        2.3437113522        1.3911087387
  H         3.1502592924        3.2867697241        0.9900732020
  H         2.5340036484        1.7492033060        0.8745913600
  H         4.1490738914        1.9569948762        1.2180391378
  H         2.0949691220        3.1481272783        3.0035730201
  H         3.6432508191        2.3853694710        3.4858922071
  H         2.2406876699        1.3878533409        2.9700647685
 Pb         5.4274152106       -0.1680913903       -0.0862476938
 Br         8.2489403339       -0.3757655616       -0.3738487430
 Br         5.5803303528        2.3461429384       -1.2482930129
 Br         5.6590220428        0.8016881115        2.5291661164
  C         8.4299481956        2.3798291002        3.0199032873
  N         8.2818327876        2.2559894219        1.5427087070
  H         8.5083311545        3.1581120645        1.0871047352
  H         7.3157433286        1.9928801643        1.2476526054
  H         8.9363882977        1.5308663783        1.1808871284
  H         7.4586545709        2.5223891186        3.5156318120
  H         9.0654682148        3.2364963601        3.2354381671
  H         8.8667820590        1.4456413538        3.3637288326
 Pb        -0.3016037896        4.9254012262       -0.0666900159
 Br         2.5537412580        5.1629892696        0.2115044014
 Br        -0.7355620515        7.4149327190       -1.2266812889
 Br        -0.4305176768        5.9043894667        2.5362201901
  C         2.1460722849        7.4050069884        2.9491422457
  N         1.8760301084        7.7598690481        1.5427424570
  H         1.9597918961        8.7789571086        1.4143891247
  H         0.9622624763        7.4513841873        1.1568830724
  H         2.5992995428        7.3080040623        0.9497444067
  H         1.2817422401        7.5654285442        3.5867709830
  H         2.9487256909        8.0959753801        3.2437190544
  H         2.4967940607        6.3671162905        2.9621977805
 Pb         5.4032913604        4.8796265853       -0.1215893159
 Br         8.2831208244        4.6071796171       -0.3934358867
 Br         5.2315812317        7.4236454768        1.0464639458
 Br         5.7598981512        3.9123619703        2.4551827212
  C         8.0183015997        7.3207607141        2.9821593090
  N         8.3455271719        7.1855260202        1.5293855801
  H         8.2141508779        8.0904733410        1.0323055422
  H         7.7156180124        6.4897849870        1.0927294629
  H         9.3155934680        6.8719741107        1.3576189450
  H         7.4049285032        8.1962611368        3.1259568410
  H         8.9475884990        7.3975702180        3.5603934141
  H         7.4672921616        6.4526343971        3.2858153266
 Pb        -0.2915361026       -0.1848545639        5.0382437766
 Br         2.5594027763       -0.0588963520        4.7841074076
 Br        -0.1272670401        2.3390254496        3.9006621264
 Br         0.0461612900        0.7986094538        7.6379493767
  C         2.7164709474        2.4980579552        8.1032035354
  N         2.3894130807        2.4617317172        6.6436455203
  H         2.2501300301        3.4167027464        6.2781631168
  H         1.5414895005        1.9205592650        6.4086984287
  H         3.2018472095        2.0717660546        6.1328199373
  H         1.7807384977        2.5401571262        8.6735786306
  H         3.3361570806        3.3445414276        8.3237715873
  H         3.2381653340        1.5922843738        8.3194474947
 Pb         5.3958920301       -0.1900246912        5.0873606806
 Br         8.2751534793       -0.2995528261        5.1805884830
 Br         5.7553882916        2.3607270095        6.1848727751
 Br         5.1402250568       -1.2361060891        7.6790488815
  C         8.4695382422        2.0862753926        7.9308072292
  N         8.9088068379        2.2718256191        6.5297835756
  H         8.9556472751        3.2652085544        6.2612292239
  H         8.2146205529        1.8053979798        5.9153184148
  H         9.8273495792        1.8370569232        6.3236086417
  H         7.8033516008        2.9136745280        8.1667615293
  H         9.3105710943        2.0768154616        8.6261016901
  H         7.8804152983        1.1547757224        7.9878192455
 Pb        -0.2862112331        4.8662795427        5.0990210276
 Br         2.5484924433        4.8751121121        4.7628543870
 Br        -0.4961691777        7.4146683179        6.2540199398
 Br        -0.2075303458        3.8301867691        7.6770993570
  C         2.2406119441        7.2144445011        8.0157330094
  N         2.5545378901        7.5522460679        6.5883027705
  H         2.3736037840        8.5540630193        6.3811780042
  H         1.9315760392        7.0223369980        5.9560038541
  H         3.5347313206        7.3433109507        6.3173365728
  H         1.5766478493        7.9782147658        8.4068610555
  H         3.1739530893        7.2170471881        8.5782874967
  H         1.7534443799        6.2410906541        8.0363979230
 Pb         5.3963433131        4.8824861638        5.0188477548
 Br         8.2696175326        4.9578162910        5.2634563079
 Br         5.0477414170        7.4081614765        3.9117985371
 Br         4.9194904422        5.8481033653        7.6070589608
  C         7.6835141473        6.7337757555        7.9885849607
  N         7.5842908063        7.4778412598        6.7123416872
  H         7.7043791030        8.5011136624        6.8583174309
  H         6.6897074843        7.3396706299        6.1858119518
  H         8.3606319539        7.1810442221        6.0942152299
  H         6.9946483539        7.1466535506        8.7207774551
  H         8.7328721957        6.8202528167        8.3067840879
  H         7.4608060237        5.6864677905        7.7583424950
      96
 i =       76, E =      -806.0911330089
 Pb        -0.3374598658       -0.1698323391       -0.0656363967
 Br         2.5498266294       -0.1049854693       -0.1738775985
 Br         0.0599340312        2.3766729880        1.0440499363
 Br        -0.7392518460       -1.1512380872        2.5013262571
  C         2.7866136918        2.3219209075        2.8201070433
  N         3.2067902797        2.3483433154        1.3939892954
  H         3.1583035143        3.2934144461        0.9916508067
  H         2.5480728627        1.7484190585        0.8650341530
  H         4.1545926896        1.9650533474        1.2246450028
  H         2.1048574177        3.1583204929        2.9884367190
  H         3.6443907285        2.3858497809        3.4886388239
  H         2.2344834665        1.3878659103        2.9627363025
 Pb         5.4223467286       -0.1705273188       -0.0874766435
 Br         8.2468336746       -0.3816001968       -0.3804406393
 Br         5.5874044117        2.3400251045       -1.2507857131
 Br         5.6620339941        0.8225886874        2.5241561366
  C         8.4271927552        2.3724531103        3.0251630200
  N         8.2841861190        2.2373981014        1.5435858143
  H         8.5107552742        3.1377887295        1.0725057779
  H         7.3180519971        1.9872581686        1.2473392699
  H         8.9357199654        1.5356350401        1.1711883437
  H         7.4616843919        2.5155401990        3.5115923740
  H         9.0644431215        3.2239462771        3.2313207081
  H         8.8797449709        1.4486159768        3.3700829142
 Pb        -0.3041827767        4.9085765096       -0.0697074974
 Br         2.5470707928        5.1544022777        0.2141530768
 Br        -0.7345268620        7.4052888118       -1.2245788689
 Br        -0.4423410225        5.9041997602        2.5390141491
  C         2.1471699569        7.3995694304        2.9458943263
  N         1.8656158166        7.7443007390        1.5373955559
  H         1.9468354958        8.7639996067        1.4202035882
  H         0.9513856487        7.4284243843        1.1573152798
  H         2.5963206876        7.3040483544        0.9496222272
  H         1.2816717052        7.5462893970        3.5873196497
  H         2.9454930298        8.0729534965        3.2507225383
  H         2.4961303303        6.3670205829        2.9639079904
 Pb         5.4102766939        4.8571057406       -0.1169192332
 Br         8.2848309152        4.5979006663       -0.3996469427
 Br         5.2289360087        7.3904086308        1.0513121433
 Br         5.7700001092        3.8914870386        2.4597819423
  C         8.0245982265        7.3022100109        2.9775662198
  N         8.3390978244        7.1693959686        1.5268289903
  H         8.2137294320        8.0727315071        1.0236109724
  H         7.7116234789        6.4804969817        1.0875000602
  H         9.3128999599        6.8611299508        1.3583058512
  H         7.4140633749        8.1947098907        3.1163564963
  H         8.9481268842        7.3820062874        3.5566774593
  H         7.4534280510        6.4326577803        3.2851279282
 Pb        -0.2934494649       -0.1773961383        5.0432088375
 Br         2.5609146856       -0.0614074214        4.7682960951
 Br        -0.1210145482        2.3445584656        3.8967948277
 Br         0.0490203394        0.7893103874        7.6416742746
  C         2.7031401233        2.4878771167        8.0979172972
  N         2.4002784258        2.4610116494        6.6441376954
  H         2.2492055743        3.4149511400        6.2685279251
  H         1.5496581324        1.9124704205        6.4163948545
  H         3.2064031734        2.0659752229        6.1298931636
  H         1.7817574169        2.5475400721        8.6763010178
  H         3.3229575311        3.3604676292        8.3070972057
  H         3.2588856504        1.5788253064        8.3269773690
 Pb         5.4014320417       -0.2085576352        5.0862717213
 Br         8.2709272807       -0.3006083061        5.1899636241
 Br         5.7466448047        2.3461760083        6.1773102639
 Br         5.1419012309       -1.2315089742        7.6678342508
  C         8.4623180154        2.0774947846        7.9309649240
  N         8.9193682695        2.2590667850        6.5292646822
  H         8.9598190192        3.2532222750        6.2637786336
  H         8.2240240937        1.8025841468        5.9120257994
  H         9.8377671867        1.8343094934        6.3185660569
  H         7.7992132598        2.9116819431        8.1643282390
  H         9.3069935168        2.0663081189        8.6225939692
  H         7.8918531267        1.1527968112        7.9801230979
 Pb        -0.2899559710        4.8559475871        5.0980170010
 Br         2.5520190370        4.8666913514        4.7483596317
 Br        -0.5051527890        7.3951568302        6.2469876783
 Br        -0.1969517293        3.8206529484        7.6742802079
  C         2.2366363298        7.2071619903        8.0061147215
  N         2.5492171248        7.5421281289        6.5805746535
  H         2.3759624724        8.5419024738        6.3793194705
  H         1.9270071199        7.0011301482        5.9544877924
  H         3.5335940862        7.3226866315        6.3233177121
  H         1.5765936303        7.9640014747        8.3993069655
  H         3.1606377474        7.2019797703        8.5835298707
  H         1.7442867873        6.2371688502        8.0375428629
 Pb         5.3984475939        4.8755953133        5.0267209897
 Br         8.2633092639        4.9420002567        5.2646227948
 Br         5.0483581509        7.3898195840        3.9004206648
 Br         4.9119884489        5.8402422506        7.5976636155
  C         7.6768811229        6.7133313463        7.9783022781
  N         7.5821567450        7.4670051337        6.7095171044
  H         7.7005438341        8.4845225664        6.8582908540
  H         6.6900480010        7.3224128000        6.1897838266
  H         8.3549067047        7.1619643329        6.0923755656
  H         6.9985243071        7.1274417735        8.7202629384
  H         8.7228326180        6.7884536757        8.3047972806
  H         7.4505004632        5.6718643992        7.7574696818
      96
 i =       77, E =      -806.0950087510
 Pb        -0.3336917249       -0.1757082118       -0.0720612955
 Br         2.5500168946       -0.0951293962       -0.1608872599
 Br         0.0737435034        2.3707707169        1.0472318596
 Br        -0.7628834883       -1.1741945062        2.5025775814
  C         2.7826364176        2.3130373088        2.8038789781
  N         3.2254433983        2.3561567593        1.3875089852
  H         3.1702902005        3.3049843863        0.9902568493
  H         2.5941896449        1.7390751923        0.8336842189
  H         4.1817158219        1.9868217044        1.2328371660
  H         2.1117358802        3.1675905581        2.9630943584
  H         3.6276031286        2.3477817348        3.4963260626
  H         2.1965315984        1.3895253047        2.9216163232
 Pb         5.4261616708       -0.1708486636       -0.0779397630
 Br         8.2488456768       -0.3979181446       -0.3924672818
 Br         5.6094132515        2.3316197257       -1.2483791994
 Br         5.6725609500        0.8430350155        2.5335900904
  C         8.4529972080        2.3560818384        3.0153422495
  N         8.2938550787        2.2302483911        1.5348421636
  H         8.5371066006        3.1259749208        1.0565684115
  H         7.3295781196        1.9878132558        1.2421050595
  H         8.9310870632        1.5070116776        1.1569733874
  H         7.4777867455        2.4596278975        3.5044447069
  H         9.0609307364        3.2459473846        3.2102226399
  H         8.9753074407        1.4483129751        3.3700190049
 Pb        -0.3041204037        4.9075982924       -0.0521666222
 Br         2.5471895715        5.1538521611        0.2310347117
 Br        -0.7471151371        7.3995209453       -1.1929479165
 Br        -0.4572881413        5.9098783630        2.5400302089
  C         2.1420965735        7.3880886425        2.9373332920
  N         1.8377323635        7.7493036681        1.5358261587
  H         1.9079744396        8.7724043453        1.4419788735
  H         0.9248590032        7.4169444738        1.1663314665
  H         2.5708437971        7.3249640081        0.9385635240
  H         1.2813354122        7.5061449518        3.5972097929
  H         2.9261902624        8.0730998515        3.2480176322
  H         2.5299756302        6.3621284023        2.9525195711
 Pb         5.4120014939        4.8342706621       -0.1143459255
 Br         8.2861216986        4.5778069469       -0.4031653856
 Br         5.2188252238        7.3655573874        1.0696201307
 Br         5.7987199342        3.8588004892        2.4642293749
  C         7.9975000926        7.2841365010        2.9668006033
  N         8.3272173592        7.1508382287        1.5162290038
  H         8.2074550671        8.0509785482        1.0167560865
  H         7.7154495232        6.4443341040        1.0684138725
  H         9.3107296502        6.8480604937        1.3680555215
  H         7.3939793391        8.1705962253        3.1072625516
  H         8.9178030000        7.3428825891        3.5587470782
  H         7.4217672749        6.4163869625        3.2617292576
 Pb        -0.2990224678       -0.1782313235        5.0492340548
 Br         2.5562001538       -0.0541224498        4.7425579600
 Br        -0.1164641053        2.3433562187        3.9017451480
 Br         0.0672951143        0.7965382303        7.6406656974
  C         2.7230733846        2.4935655933        8.0839924240
  N         2.4077610639        2.4504639986        6.6310386883
  H         2.2527063693        3.3997275254        6.2500916875
  H         1.5532658423        1.8871584330        6.4241431972
  H         3.2081169839        2.0419301356        6.1161558480
  H         1.8055413739        2.5438737515        8.6740036462
  H         3.3373603343        3.3661997177        8.2834412747
  H         3.2849706138        1.5900754831        8.3188716120
 Pb         5.4009589634       -0.2098296725        5.0861676855
 Br         8.2679132618       -0.3074345613        5.2033294254
 Br         5.7539528207        2.3351254877        6.1755286690
 Br         5.1393753371       -1.2390000896        7.6563799032
  C         8.4859124834        2.0583947268        7.9068392860
  N         8.9525743373        2.2479966793        6.5112925587
  H         8.9956852343        3.2434750167        6.2517255373
  H         8.2659685710        1.7985654477        5.8793657146
  H         9.8764282910        1.8312554870        6.3086374352
  H         7.8150306698        2.8992521726        8.1287381550
  H         9.3164075817        2.0591188212        8.6086625854
  H         7.9053538185        1.1324158903        7.9454223207
 Pb        -0.2857183231        4.8554914701        5.0863910733
 Br         2.5480090761        4.8555553614        4.7310886232
 Br        -0.5179819890        7.3860165646        6.2257994663
 Br        -0.1779131616        3.7839790828        7.6692392719
  C         2.2079597152        7.2147989815        7.9966591217
  N         2.5413921993        7.5448294726        6.5749506904
  H         2.3749839111        8.5419427500        6.3566478895
  H         1.9341917727        6.9942177731        5.9393302417
  H         3.5269917606        7.3176355085        6.3364502576
  H         1.5700027386        8.0150457080        8.3772303022
  H         3.1291502974        7.1840610681        8.5814022197
  H         1.6788244866        6.2588255086        8.0293829616
 Pb         5.3829204352        4.8565950970        5.0468880164
 Br         8.2632672640        4.9289345135        5.2715720119
 Br         5.0322990650        7.3676702183        3.8872063481
 Br         4.8884000886        5.8277862345        7.5976901167
  C         7.6712134180        6.6621507227        7.9586108713
  N         7.5725488864        7.4505513472        6.7098437130
  H         7.7120077680        8.4620642858        6.8750439082
  H         6.6749414448        7.3274370171        6.1950944847
  H         8.3313300559        7.1333555812        6.0799871962
  H         6.9978311198        7.0696362835        8.7143787332
  H         8.7034899607        6.7402934253        8.2992918202
  H         7.4326121635        5.6248534811        7.7210645476
      96
 i =       78, E =      -806.0982402135
 Pb        -0.3303635351       -0.1576881752       -0.0573078812
 Br         2.5564915862       -0.0876028550       -0.1484088425
 Br         0.0800958150        2.3720759687        1.0409878166
 Br        -0.7732523201       -1.1721452499        2.5051441763
  C         2.7769335423        2.3208547890        2.7939617467
  N         3.2450668130        2.3687297505        1.3840292190
  H         3.1770358715        3.3228780849        0.9976433166
  H         2.6249570382        1.7527491548        0.8200851088
  H         4.2027557905        2.0113554489        1.2352925597
  H         2.1151838733        3.1780437226        2.9531916726
  H         3.6138604420        2.3385982641        3.4941823308
  H         2.1897302338        1.4062606969        2.8987819047
 Pb         5.4246067287       -0.1858813331       -0.0775885660
 Br         8.2456555801       -0.4080471673       -0.4006878842
 Br         5.6173601722        2.3215163551       -1.2554870358
 Br         5.6703466818        0.8420139703        2.5270676842
  C         8.4706723033        2.3514683560        3.0128971998
  N         8.2904869711        2.2197342187        1.5285276404
  H         8.5390851910        3.1115347755        1.0494926735
  H         7.3269434365        1.9836035518        1.2409853497
  H         8.9245825560        1.4945338955        1.1499251399
  H         7.4928158143        2.4301061707        3.4958889583
  H         9.0580451136        3.2471844292        3.2083420517
  H         8.9931412579        1.4657509072        3.3608908535
 Pb        -0.3026129923        4.8840908847       -0.0579307018
 Br         2.5466533847        5.1583910326        0.2404195960
 Br        -0.7568277956        7.3834482245       -1.1994559758
 Br        -0.4743137598        5.9188837793        2.5410508771
  C         2.1366417807        7.3828893879        2.9363703013
  N         1.8178849647        7.7502345055        1.5404586519
  H         1.8704168032        8.7767051728        1.4570234538
  H         0.9111179541        7.4048403229        1.1744182669
  H         2.5552375339        7.3473548114        0.9351495735
  H         1.2815521069        7.4921048431        3.6001458745
  H         2.9142750160        8.0808750532        3.2452630674
  H         2.5393155372        6.3644413875        2.9456735719
 Pb         5.4088770808        4.8358502570       -0.0992653914
 Br         8.2818677057        4.5691361913       -0.4061555892
 Br         5.2098074788        7.3548049022        1.0667436741
 Br         5.8112025754        3.8510575579        2.4702562875
  C         7.9802489890        7.2761044932        2.9627158597
  N         8.3104478958        7.1472489226        1.5153503622
  H         8.1930435554        8.0468170361        1.0065777948
  H         7.7088416913        6.4373372775        1.0600443255
  H         9.2899975438        6.8495912697        1.3669465062
  H         7.3859547840        8.1767762173        3.1015833123
  H         8.8995051574        7.3272046244        3.5502872587
  H         7.4041585815        6.4094651166        3.2464111028
 Pb        -0.3012175718       -0.1744433596        5.0401891398
 Br         2.5565357313       -0.0555463112        4.7178874743
 Br        -0.1011684943        2.3382807923        3.9043028827
 Br         0.0835015395        0.8025290612        7.6374099458
  C         2.7343674899        2.5012940372        8.0829856590
  N         2.4135746906        2.4492774947        6.6311149442
  H         2.2560256729        3.3957341724        6.2400595692
  H         1.5640253289        1.8820104265        6.4278413269
  H         3.2102449192        2.0353146352        6.1169377097
  H         1.8169277041        2.5518909971        8.6715141493
  H         3.3440548503        3.3793487224        8.2752910143
  H         3.2893950843        1.6007881693        8.3167885076
 Pb         5.3968858873       -0.2200600379        5.0840675428
 Br         8.2606324497       -0.3081192930        5.2140043704
 Br         5.7483696867        2.3286836166        6.1799274869
 Br         5.1340739426       -1.2530564092        7.6521565835
  C         8.4901908790        2.0514957957        7.8954027759
  N         8.9632138634        2.2461874308        6.5054336217
  H         9.0062496289        3.2443030261        6.2576466607
  H         8.2843182673        1.7960277396        5.8656163474
  H         9.8921851843        1.8341122419        6.3095762780
  H         7.8177704774        2.8880657145        8.1137748179
  H         9.3113337691        2.0518828985        8.6075704687
  H         7.9037254335        1.1260673279        7.9321369309
 Pb        -0.2933726518        4.8422248489        5.0969929648
 Br         2.5418388485        4.8579422303        4.7153303841
 Br        -0.5315715994        7.3765458404        6.2270415635
 Br        -0.1587184555        3.7865898360        7.6703400006
  C         2.1871547157        7.2296649227        7.9963562240
  N         2.5345407765        7.5439481664        6.5737289536
  H         2.3748908868        8.5408098308        6.3456152775
  H         1.9313045219        6.9959037713        5.9377377962
  H         3.5191975962        7.3132151080        6.3461655666
  H         1.5576753848        8.0349847217        8.3678110193
  H         3.1052070508        7.1823866381        8.5844298412
  H         1.6495318708        6.2828813419        8.0252558983
 Pb         5.3866590095        4.8536625265        5.0379300790
 Br         8.2560618888        4.9182252885        5.2797609625
 Br         5.0243667332        7.3528377156        3.8908467663
 Br         4.8624050106        5.8198606068        7.5960340550
  C         7.6613276842        6.6370515126        7.9567322999
  N         7.5615197510        7.4381291908        6.7185599754
  H         7.7130856263        8.4451680485        6.8880401635
  H         6.6663918567        7.3312258191        6.2023472392
  H         8.3130327376        7.1250262438        6.0791824942
  H         6.9948599690        7.0490091334        8.7132327003
  H         8.6921687328        6.7046633780        8.2962089194
  H         7.4043740962        5.6064219920        7.7049365494
      96
 i =       79, E =      -806.0977230824
 Pb        -0.3292907661       -0.1695010158       -0.0569818935
 Br         2.5634709121       -0.0763175165       -0.1281117462
 Br         0.0875988750        2.3735688235        1.0538408459
 Br        -0.7811395414       -1.1475112016        2.4991039182
  C         2.7860759700        2.3468186151        2.7783969989
  N         3.2678845110        2.4021569718        1.3798950128
  H         3.1918315854        3.3655622611        1.0159470348
  H         2.6560370149        1.7934345534        0.8098473920
  H         4.2310792435        2.0549808214        1.2417497153
  H         2.1315219876        3.2021323978        2.9412156736
  H         3.6086458470        2.3604366864        3.4832267225
  H         2.2011300919        1.4386732624        2.8826060212
 Pb         5.4347055148       -0.1921971318       -0.0818504638
 Br         8.2548726757       -0.4193849985       -0.4084129828
 Br         5.6270210280        2.3221304038       -1.2446751653
 Br         5.6662087402        0.8125322129        2.5122649979
  C         8.4828239159        2.3530398759        3.0065325651
  N         8.2992614977        2.2086323682        1.5200687926
  H         8.5365063996        3.0972915898        1.0449139980
  H         7.3268620356        1.9781824121        1.2496661282
  H         8.9348895078        1.4961361453        1.1407891982
  H         7.5222113166        2.4229864400        3.4886669565
  H         9.0577328309        3.2359365663        3.2053024255
  H         8.9905960678        1.4940220949        3.3522546017
 Pb        -0.3040149384        4.9099450754       -0.0533354874
 Br         2.5442700609        5.1753142212        0.2473095298
 Br        -0.7608052713        7.4089163095       -1.2088064118
 Br        -0.4973408256        5.9066437358        2.5395409568
  C         2.1354310401        7.3984719504        2.9367776046
  N         1.8017092061        7.7597178105        1.5452104255
  H         1.8188782368        8.7914798238        1.4725690249
  H         0.9041762932        7.3951565061        1.1817451978
  H         2.5508512631        7.3932586666        0.9345217409
  H         1.2851727437        7.5029373316        3.5973826710
  H         2.9123706757        8.1015821509        3.2411232006
  H         2.5345379893        6.3893653304        2.9357275650
 Pb         5.4106549789        4.8321227997       -0.1086038182
 Br         8.2845905977        4.5721430568       -0.4033345729
 Br         5.2049742143        7.3721449995        1.0633197752
 Br         5.8329013523        3.8694323414        2.4673224677
  C         7.9859158534        7.2960806740        2.9509155887
  N         8.2961951760        7.1695837420        1.5073510171
  H         8.1787452438        8.0709758119        0.9962347068
  H         7.6952676953        6.4671430346        1.0546445194
  H         9.2721798558        6.8753015662        1.3558379319
  H         7.4049767949        8.2105910599        3.0969032725
  H         8.9041766662        7.3373975888        3.5295867420
  H         7.3966697324        6.4246196839        3.2389491096
 Pb        -0.2879087578       -0.1867096384        5.0307047457
 Br         2.5543079685       -0.0617872648        4.6877487832
 Br        -0.0743442812        2.3481113129        3.8933861091
 Br         0.0979742129        0.7920011807        7.6290595559
  C         2.7381286676        2.5162749898        8.0798105326
  N         2.4311776287        2.4627463147        6.6329481869
  H         2.2684676098        3.4074278936        6.2288415207
  H         1.5883431810        1.8958730584        6.4288366319
  H         3.2263071980        2.0455277720        6.1234851206
  H         1.8253113098        2.5814181219        8.6631787313
  H         3.3452978595        3.4069697522        8.2662137910
  H         3.2977416069        1.6115701039        8.3208734237
 Pb         5.3943075320       -0.2248306638        5.0630842077
 Br         8.2673579536       -0.3071300568        5.2247384683
 Br         5.7458730037        2.3225513205        6.1659094518
 Br         5.1338612453       -1.2752817183        7.6371666130
  C         8.4863811978        2.0546900974        7.8894234440
  N         8.9751482674        2.2531134650        6.5055873644
  H         9.0129261301        3.2572917313        6.2779047465
  H         8.3056295999        1.8002916266        5.8589329475
  H         9.9104758247        1.8497880618        6.3144965531
  H         7.8187254318        2.8829729075        8.1097853921
  H         9.3075714983        2.0416918116        8.6070831974
  H         7.9163193658        1.1325923877        7.9234023455
 Pb        -0.2934048771        4.8573864448        5.0868315951
 Br         2.5434732688        4.8774664349        4.6977844979
 Br        -0.5490803454        7.3896741323        6.2346677622
 Br        -0.1372461793        3.8077803297        7.6568102667
  C         2.1737823279        7.2695669860        7.9917220846
  N         2.5252999264        7.5578220407        6.5669814233
  H         2.3811065571        8.5564905149        6.3379545690
  H         1.9179849541        7.0117442708        5.9418076121
  H         3.5123761399        7.3176338816        6.3551324382
  H         1.5444186110        8.0490552344        8.3582179957
  H         3.0833170544        7.2090226583        8.5874596815
  H         1.6431094594        6.3277016332        8.0203346616
 Pb         5.3856565915        4.8574352509        5.0339622127
 Br         8.2532473666        4.9150442118        5.2860356794
 Br         5.0304718213        7.3692895656        3.8948562159
 Br         4.8415102133        5.8143648239        7.5910096755
  C         7.6524315969        6.6383142899        7.9580755219
  N         7.5638853719        7.4407607401        6.7277414745
  H         7.7214420952        8.4442818051        6.9012412646
  H         6.6726745717        7.3450736402        6.2127837569
  H         8.3136115555        7.1400738736        6.0836907867
  H         7.0021937561        7.0640562133        8.7145541615
  H         8.6988707331        6.6685025718        8.2817962702
  H         7.3717919156        5.6188413158        7.7011156960
      96
 i =       80, E =      -806.1025674193
 Pb        -0.3338029978       -0.1632056025       -0.0586330502
 Br         2.5656514103       -0.0633372249       -0.1071123001
 Br         0.0980495832        2.3802961778        1.0588523696
 Br        -0.8028192251       -1.1489825369        2.5004062936
  C         2.7914046600        2.3504508869        2.7598086103
  N         3.2847695582        2.4236317300        1.3701014561
  H         3.2079284843        3.3907790808        1.0177061800
  H         2.6959612002        1.8054148122        0.7803296665
  H         4.2583364356        2.0867528850        1.2495566232
  H         2.1462042437        3.2165729557        2.9189232373
  H         3.6016541450        2.3486717593        3.4824401393
  H         2.1740464486        1.4471281445        2.8512594027
 Pb         5.4401154343       -0.2018973785       -0.0829694002
 Br         8.2558534608       -0.4337815435       -0.4236185078
 Br         5.6421118409        2.3157053143       -1.2421788192
 Br         5.6728829053        0.8111222876        2.5101349057
  C         8.4860757487        2.3371829004        2.9926956259
  N         8.3152286184        2.2006966131        1.5128972866
  H         8.5535750251        3.0879863620        1.0297759160
  H         7.3350785874        1.9774767870        1.2541986535
  H         8.9371443375        1.4781769145        1.1250720537
  H         7.5343888958        2.3879845865        3.4948464926
  H         9.0426356968        3.2578303371        3.1773500954
  H         9.0721176858        1.4860448019        3.3563961746
 Pb        -0.3020215203        4.9040885791       -0.0519444351
 Br         2.5454991014        5.1867632086        0.2549897036
 Br        -0.7767542018        7.4060519133       -1.2067457816
 Br        -0.5107108403        5.9104745823        2.5378048004
  C         2.1302522999        7.4000773900        2.9325016226
  N         1.7802428098        7.7683871829        1.5445623314
  H         1.7651286581        8.8027442784        1.4884150280
  H         0.8871844986        7.3863176320        1.1862374295
  H         2.5322332743        7.4279412763        0.9203762291
  H         1.2813082493        7.4807612970        3.6049487927
  H         2.9015748527        8.1090798082        3.2333258431
  H         2.5513423305        6.3963401673        2.9148266287
 Pb         5.4073504022        4.8357390380       -0.0915914952
 Br         8.2866391818        4.5626401482       -0.3988877146
 Br         5.1942888692        7.3672132053        1.0636839008
 Br         5.8540826412        3.8763209161        2.4742733953
  C         7.9659724648        7.2988397008        2.9410567483
  N         8.2860729989        7.1675535306        1.4936982493
  H         8.1602035033        8.0686689541        0.9885309430
  H         7.6890008854        6.4632102304        1.0418908600
  H         9.2681173668        6.8809107910        1.3521291149
  H         7.3938547700        8.2053276593        3.0954659997
  H         8.8866802485        7.3195129656        3.5236836395
  H         7.3744380797        6.4275522190        3.2268115275
 Pb        -0.2932155993       -0.1808562918        5.0290579872
 Br         2.5535359850       -0.0522143859        4.6673688029
 Br        -0.0656901557        2.3449271489        3.8869677776
 Br         0.1145049563        0.7807491952        7.6132278049
  C         2.7567021702        2.5297861959        8.0650232476
  N         2.4459028584        2.4580341759        6.6156295409
  H         2.2787916038        3.3978991990        6.2101971611
  H         1.5974943171        1.8905156303        6.4282832865
  H         3.2402774006        2.0369710040        6.1091749003
  H         1.8439683655        2.5904653024        8.6525910713
  H         3.3595886881        3.4131813826        8.2498391971
  H         3.3187480526        1.6261860921        8.3154322648
 Pb         5.3917368247       -0.2237528552        5.0573091827
 Br         8.2666819613       -0.3170829554        5.2306844767
 Br         5.7579975857        2.3207426971        6.1556135255
 Br         5.1295667371       -1.2721684221        7.6333914466
  C         8.4954784466        2.0447653382        7.8720356416
  N         8.9991455869        2.2531887501        6.4929729738
  H         9.0361891385        3.2597800713        6.2708554912
  H         8.3437209487        1.8010914471        5.8306197633
  H         9.9350977841        1.8561991902        6.3059199567
  H         7.8259006146        2.8772022028        8.0869491636
  H         9.3143260205        2.0304426280        8.5925999859
  H         7.9318026402        1.1208255542        7.8937445988
 Pb        -0.2894583941        4.8579736691        5.0865539926
 Br         2.5374645853        4.8771831936        4.6854379074
 Br        -0.5553842614        7.3980465190        6.2362198631
 Br        -0.1313467402        3.8169384210        7.6544990337
  C         2.1523397359        7.2885164323        7.9795836259
  N         2.5137777971        7.5706363749        6.5572919283
  H         2.3805910277        8.5681270427        6.3150673486
  H         1.9158912154        7.0136019327        5.9275305353
  H         3.5010842792        7.3201271229        6.3594277651
  H         1.5404187676        8.0999946122        8.3398154513
  H         3.0557378690        7.2181151097        8.5795009248
  H         1.5969695839        6.3541024809        8.0126017709
 Pb         5.3762038794        4.8484514432        5.0260606606
 Br         8.2544173280        4.9156568434        5.2837752304
 Br         5.0168939103        7.3613007439        3.8938546454
 Br         4.8151156212        5.8151035804        7.5895721733
  C         7.6369215359        6.6129101880        7.9428613133
  N         7.5602812891        7.4340762159        6.7225429608
  H         7.7320040237        8.4360118776        6.9184075837
  H         6.6595388448        7.3571487438        6.2143882627
  H         8.3028479805        7.1278803586        6.0720211837
  H         6.9978308817        7.0358307708        8.7155485195
  H         8.6918010868        6.6181634519        8.2599896493
  H         7.3480449739        5.5995357462        7.6790588793
      96
 i =       81, E =      -806.1080904741
 Pb        -0.3343809576       -0.1609056250       -0.0601148187
 Br         2.5607811785       -0.0472892715       -0.0721219000
 Br         0.1056279347        2.3740544733        1.0518223792
 Br        -0.8295583285       -1.1633369895        2.4964321495
  C         2.7973078847        2.3612589803        2.7489371169
  N         3.3180254385        2.4422472880        1.3607765882
  H         3.2338294167        3.4122758733        1.0188822641
  H         2.7512857757        1.8270713999        0.7471766602
  H         4.2931178621        2.1224271759        1.2491505997
  H         2.1607230872        3.2353608531        2.9008900591
  H         3.6054092667        2.3425501753        3.4801491810
  H         2.1724634860        1.4686937825        2.8198140568
 Pb         5.4343150465       -0.1994327509       -0.0842673861
 Br         8.2517468052       -0.4496632853       -0.4526865055
 Br         5.6536115578        2.3043904984       -1.2498844338
 Br         5.6817637258        0.8267930457        2.5063644237
  C         8.5033040227        2.3221063976        2.9952893370
  N         8.3144271738        2.1757135723        1.5143965448
  H         8.5617589890        3.0600485144        1.0114285240
  H         7.3411924713        1.9554365989        1.2531772166
  H         8.9241663193        1.4409773845        1.1175552834
  H         7.5357848566        2.3393424959        3.4972133799
  H         9.0429028576        3.2612343487        3.1665271608
  H         9.1095295089        1.4911799954        3.3521791901
 Pb        -0.3076502496        4.8967088987       -0.0457502178
 Br         2.5425304462        5.1916518995        0.2598730194
 Br        -0.7973764667        7.3924431002       -1.1920085416
 Br        -0.5318566655        5.9176935853        2.5428992643
  C         2.1168136786        7.3807414341        2.9273090009
  N         1.7497380925        7.7592339979        1.5439142029
  H         1.6877714643        8.7907454145        1.5013618588
  H         0.8698513077        7.3387942705        1.1893243459
  H         2.5077795145        7.4507753106        0.9083809529
  H         1.2730088681        7.4423983096        3.6153868035
  H         2.8834990823        8.0926118359        3.2246428732
  H         2.5590803957        6.3838294706        2.8985981410
 Pb         5.4060598337        4.8166204869       -0.0938339230
 Br         8.2765959105        4.5376776887       -0.3915311646
 Br         5.1749487177        7.3513103133        1.0703002735
 Br         5.8779800714        3.8570597900        2.4763324311
  C         7.9422334482        7.2844973182        2.9396120478
  N         8.2723984569        7.1532273822        1.4852464617
  H         8.1312514941        8.0514502214        0.9761753882
  H         7.6793282601        6.4388723415        1.0342608600
  H         9.2507306839        6.8711351762        1.3388414690
  H         7.3848802372        8.1967517871        3.0990315976
  H         8.8725444971        7.2860085134        3.5133564610
  H         7.3658062871        6.4221364837        3.2154002302
 Pb        -0.2912086708       -0.1791265360        5.0226340904
 Br         2.5479908930       -0.0439542430        4.6497085334
 Br        -0.0598599642        2.3447499727        3.8895415598
 Br         0.1384968263        0.7929563773        7.6076697404
  C         2.7806669294        2.5438279814        8.0658795791
  N         2.4655798241        2.4478876453        6.6065863087
  H         2.2943442450        3.3792313062        6.1934440338
  H         1.6145424015        1.8811257599        6.4312190556
  H         3.2613876820        2.0270312956        6.1035653062
  H         1.8558262251        2.5971297960        8.6457382264
  H         3.3775018404        3.4200373488        8.2486709607
  H         3.3221310449        1.6473045947        8.3190152020
 Pb         5.3857330029       -0.2318524460        5.0564717413
 Br         8.2598067179       -0.3284399956        5.2492321138
 Br         5.7653311970        2.3104471753        6.1552661542
 Br         5.1149777658       -1.2712286517        7.6200720775
  C         8.5103318972        2.0266377514        7.8670440752
  N         9.0200846409        2.2485874353        6.4916296419
  H         9.0513452058        3.2550687931        6.2747947704
  H         8.3817173711        1.7969361708        5.8116500858
  H         9.9597973186        1.8602684895        6.3131425135
  H         7.8388104938        2.8638010518        8.0728869366
  H         9.3182093436        2.0142953837        8.5961124804
  H         7.9211842659        1.1017272070        7.8765661033
 Pb        -0.3016170469        4.8503172163        5.0855992669
 Br         2.5325481016        4.8669894096        4.6717189123
 Br        -0.5625122714        7.3822380923        6.2215493877
 Br        -0.1192694153        3.7917093331        7.6495015395
  C         2.1265288767        7.2862161375        7.9792040297
  N         2.4966997653        7.5574243797        6.5548331720
  H         2.3757355690        8.5511175987        6.2915183160
  H         1.9061527298        6.9929856504        5.9207005557
  H         3.4795224372        7.2949835176        6.3655784578
  H         1.5300606227        8.1327709110        8.3324053775
  H         3.0272023305        7.2147656457        8.5792162717
  H         1.5591556762        6.3592735475        8.0179736767
 Pb         5.3767959644        4.8356319358        5.0437662275
 Br         8.2468859154        4.9003814211        5.2863605034
 Br         5.0001582532        7.3407109025        3.8849898483
 Br         4.7818385418        5.8019909718        7.5895099036
  C         7.6187758524        6.5647212178        7.9368117554
  N         7.5457397468        7.4064177743        6.7247604181
  H         7.7291063630        8.4028748119        6.9403931168
  H         6.6408359816        7.3435975686        6.2189683928
  H         8.2836428856        7.0929238613        6.0713188947
  H         7.0009792096        6.9983588073        8.7272865870
  H         8.6699272493        6.5392652862        8.2459768222
  H         7.2889770897        5.5640009755        7.6729075907
      96
 i =       82, E =      -806.1163870249
 Pb        -0.3393513336       -0.1584776634       -0.0753697713
 Br         2.5580173529       -0.0286124777       -0.0175324879
 Br         0.1151193038        2.3781015706        1.0410963617
 Br        -0.8600745117       -1.1624022419        2.4854562275
  C         2.8180442084        2.3866916332        2.7267952043
  N         3.3682263329        2.4785172177        1.3459750480
  H         3.2709904588        3.4547419113        1.0227364420
  H         2.8199220735        1.8699146802        0.7126780002
  H         4.3460935162        2.1745055625        1.2480696311
  H         2.1890836416        3.2688485159        2.8722342586
  H         3.6205563920        2.3602476521        3.4635084740
  H         2.1871258542        1.5039102650        2.7814371546
 Pb         5.4307304368       -0.2057877791       -0.0913053621
 Br         8.2491851265       -0.4659082969       -0.4918194958
 Br         5.6695103472        2.3093055998       -1.2627017362
 Br         5.6939948001        0.8258422726        2.5016396729
  C         8.5228922528        2.3115534964        2.9826426970
  N         8.3205414938        2.1419212892        1.5030914331
  H         8.5652121100        3.0218797403        1.0039230327
  H         7.3436417062        1.9227459262        1.2541738764
  H         8.9292432343        1.3923495543        1.1134577903
  H         7.5510908675        2.3001152130        3.4899828608
  H         9.0420032293        3.2521272246        3.1530896021
  H         9.1356151124        1.5042328185        3.3443800207
 Pb        -0.3147372904        4.8958802739       -0.0406973743
 Br         2.5309629452        5.2131289203        0.2587103262
 Br        -0.8256108652        7.3926115331       -1.1828160890
 Br        -0.5621247093        5.9229115936        2.5306412923
  C         2.1026864561        7.3672867393        2.9130941620
  N         1.7066930567        7.7599342225        1.5422353232
  H         1.5869453578        8.7877572313        1.5159586264
  H         0.8529220491        7.2827018931        1.1853604920
  H         2.4815710192        7.5010975953        0.9019245449
  H         1.2672010399        7.4213699059        3.6093243402
  H         2.8648093478        8.0924314105        3.2045137875
  H         2.5577699952        6.3768515913        2.8732542940
 Pb         5.4041110784        4.8232919165       -0.0876389169
 Br         8.2811438384        4.5132855201       -0.3783091794
 Br         5.1570735795        7.3419837781        1.0642468410
 Br         5.9111257810        3.8580474486        2.4726952546
  C         7.9441019257        7.2855871899        2.9224485893
  N         8.2522405749        7.1624017640        1.4672172666
  H         8.0994274139        8.0573144840        0.9649202388
  H         7.6594274679        6.4284866955        1.0262743539
  H         9.2334980615        6.8806558505        1.3186069973
  H         7.4039042828        8.2070286211        3.0908539671
  H         8.8736084299        7.2740762019        3.4919758816
  H         7.3446590410        6.4279243863        3.2091887667
 Pb        -0.2962915481       -0.1806364417        5.0138490435
 Br         2.5513873709       -0.0399567736        4.6116047214
 Br        -0.0466154148        2.3404540769        3.8772232604
 Br         0.1701107019        0.7986158968        7.5836974928
  C         2.7954795574        2.5558937504        8.0488782625
  N         2.5000369939        2.4562879904        6.5930377901
  H         2.3227490059        3.3790691008        6.1589592641
  H         1.6542719719        1.8757953926        6.4240841236
  H         3.2950939925        2.0238459375        6.0946690358
  H         1.8655218259        2.6247492595        8.6158810001
  H         3.3880749841        3.4468069510        8.2241089129
  H         3.3365637195        1.6614416852        8.3195241385
 Pb         5.3880734482       -0.2283082357        5.0341949970
 Br         8.2629421216       -0.3371064915        5.2610036263
 Br         5.7795710879        2.3054312819        6.1416069046
 Br         5.0919226930       -1.2851616237        7.5935109955
  C         8.5250612689        2.0121901931        7.8489425697
  N         9.0523075632        2.2500144687        6.4818160358
  H         9.0667024902        3.2582787108        6.2785893881
  H         8.4293171024        1.7956902601        5.7917397900
  H        10.0006765892        1.8726202045        6.3172303052
  H         7.8588555647        2.8539651823        8.0528103052
  H         9.3232610214        1.9936554404        8.5856895266
  H         7.9222492576        1.0892070770        7.8453570546
 Pb        -0.2962620989        4.8500294048        5.0683077729
 Br         2.5280199125        4.8704440228        4.6517013562
 Br        -0.5777139832        7.3899876514        6.1959045064
 Br        -0.1034388002        3.7809447884        7.6404767710
  C         2.0999538197        7.3125150390        7.9638546983
  N         2.4748213508        7.5500230040        6.5330895271
  H         2.3681909623        8.5407300344        6.2534457077
  H         1.8814539589        6.9829897840        5.9076863001
  H         3.4562917941        7.2725696305        6.3561803728
  H         1.5078961449        8.1553293041        8.3105859571
  H         3.0053270109        7.2311506122        8.5627331720
  H         1.5294545343        6.3888647617        8.0129804272
 Pb         5.3634439772        4.8287677680        5.0332910993
 Br         8.2474376070        4.8898814812        5.2810942259
 Br         4.9890166687        7.3311134298        3.8691442771
 Br         4.7460517912        5.7956306145        7.5702859933
  C         7.6057232343        6.5196755471        7.9244491858
  N         7.5331134475        7.3791131991        6.7220834922
  H         7.7274380308        8.3697853336        6.9474789890
  H         6.6305250500        7.3367434864        6.2100090906
  H         8.2696682401        7.0700811919        6.0651961960
  H         7.0151736492        6.9834878013        8.7191274076
  H         8.6546714036        6.4531799142        8.2084323164
  H         7.2077210147        5.5363653303        7.6579984762
      96
 i =       83, E =      -806.1215231606
 Pb        -0.3569103229       -0.1540572096       -0.0775095956
 Br         2.5500160625       -0.0009691465        0.0759765994
 Br         0.1276167045        2.3759895455        1.0387135072
 Br        -0.9057615164       -1.1414457453        2.4670675750
  C         2.8677893590        2.4350461328        2.6861927235
  N         3.4392281799        2.5506056523        1.3208926201
  H         3.3336237367        3.5345992414        1.0266500933
  H         2.9192953739        1.9377631145        0.6636524875
  H         4.4257949929        2.2534272101        1.2552563871
  H         2.2466352949        3.3192543508        2.8256853115
  H         3.6539474033        2.4046248610        3.4397265895
  H         2.2165483836        1.5595683936        2.7317005824
 Pb         5.4243764879       -0.1975968903       -0.1021322754
 Br         8.2367215962       -0.4852925927       -0.5571061147
 Br         5.6858403260        2.3133827714       -1.2618114506
 Br         5.7122474978        0.8207715074        2.4745219770
  C         8.5299033033        2.2807534311        2.9644754508
  N         8.3273973540        2.0807187004        1.4961719643
  H         8.5663873400        2.9562585922        0.9897175825
  H         7.3452347012        1.8678705804        1.2609688198
  H         8.9373143003        1.3290070974        1.1171660677
  H         7.5729664937        2.2633480890        3.4825832981
  H         9.0212470938        3.2475890270        3.1256246374
  H         9.1694340224        1.5005386281        3.3414703640
 Pb        -0.3251140667        4.9025338549       -0.0363466121
 Br         2.5287888054        5.2515845247        0.2498968451
 Br        -0.8673621053        7.3977209508       -1.2025156471
 Br        -0.6055279214        5.9293881742        2.5321845163
  C         2.0785108556        7.3600617541        2.8911930212
  N         1.6415995656        7.7591709937        1.5364099206
  H         1.4262852551        8.7783852775        1.5453433745
  H         0.8304578566        7.2080458553        1.1699438382
  H         2.4442670011        7.5905339307        0.8926031921
  H         1.2551496174        7.4039986662        3.5974889884
  H         2.8360635411        8.0963176581        3.1737131406
  H         2.5414257911        6.3754979799        2.8309720781
 Pb         5.4041517156        4.8303992004       -0.0962960825
 Br         8.2669324141        4.4806272803       -0.3461150891
 Br         5.1262758313        7.3723827074        1.0709356398
 Br         5.9532315257        3.8678546455        2.4582661666
  C         7.9443061467        7.2969683635        2.9098828940
  N         8.2223247090        7.1724060155        1.4467435717
  H         8.0453599466        8.0646517395        0.9440247690
  H         7.6232318816        6.4425374910        1.0195698702
  H         9.2030332274        6.9098785310        1.2751509706
  H         7.4291569874        8.2383573084        3.0862625784
  H         8.8794061403        7.2719872956        3.4600063138
  H         7.3264974510        6.4522727978        3.2011543483
 Pb        -0.2878557325       -0.1803603559        4.9756854709
 Br         2.5485894401       -0.0301281094        4.5575385223
 Br        -0.0193713028        2.3511564722        3.8444203171
 Br         0.2268360331        0.8119122339        7.5448217465
  C         2.8113166231        2.5859397972        8.0230806318
  N         2.5457454594        2.4734965220        6.5693516378
  H         2.3717803073        3.3839703367        6.1124350917
  H         1.7160236013        1.8726875822        6.4006217938
  H         3.3502466775        2.0282592715        6.0897993481
  H         1.8737693636        2.6755821806        8.5701849831
  H         3.3996470059        3.4786747833        8.1968676157
  H         3.3561732000        1.6909969139        8.3307806417
 Pb         5.3895873573       -0.2425624172        5.0131435981
 Br         8.2583330199       -0.3444657376        5.2803108646
 Br         5.8055978624        2.2999676958        6.1204115638
 Br         5.0407792179       -1.3096935108        7.5481783044
  C         8.5361079239        1.9964318218        7.8276492982
  N         9.0901741688        2.2550448422        6.4736970048
  H         9.0835770288        3.2673060599        6.2863691391
  H         8.4936255826        1.7923834382        5.7694166637
  H        10.0519508836        1.8994704868        6.3299357991
  H         7.8857564791        2.8432712799        8.0372601067
  H         9.3245091475        1.9579671749        8.5738012907
  H         7.9397711723        1.0812789253        7.7996382399
 Pb        -0.3037667665        4.8493984146        5.0522390107
 Br         2.5252703306        4.8821605602        4.6277189649
 Br        -0.5997838740        7.3892819050        6.1880667019
 Br        -0.0760274926        3.7779352799        7.5993144964
  C         2.0656724496        7.3566901152        7.9409254882
  N         2.4417928057        7.5476779494        6.5024304763
  H         2.3509968284        8.5341440914        6.1951505615
  H         1.8393002998        6.9728595502        5.8956917682
  H         3.4148989530        7.2430546652        6.3350586206
  H         1.4758027210        8.1908612825        8.2783327151
  H         2.9758101857        7.2780108943        8.5341905375
  H         1.4970753602        6.4325236268        8.0130758566
 Pb         5.3664602087        4.8441397460        5.0160372603
 Br         8.2349927828        4.8811846128        5.2693204083
 Br         4.9684117864        7.3379923038        3.8489681905
 Br         4.6858664103        5.8005160640        7.5430137922
  C         7.5692848229        6.4652620984        7.9052031277
  N         7.5114994729        7.3396278639        6.7112889949
  H         7.7153135582        8.3243651572        6.9570401242
  H         6.6117461694        7.3255534707        6.1923146420
  H         8.2492991887        7.0404709709        6.0537245456
  H         7.0311289409        6.9779095776        8.7127080239
  H         8.6225136307        6.3198629372        8.1395529647
  H         7.0904155457        5.5108026360        7.6517741783
      96
 i =       84, E =      -806.1241160122
 Pb        -0.3711978680       -0.1577521743       -0.0927295384
 Br         2.5384181878        0.0075660405        0.1279499505
 Br         0.1254230533        2.3809500767        1.0440243152
 Br        -0.9358503798       -1.1292258472        2.4556403612
  C         2.8933722942        2.4576272368        2.6820645975
  N         3.4637845110        2.5755450859        1.3153056194
  H         3.3598452256        3.5603098229        1.0238939245
  H         2.9449226846        1.9776674302        0.6530624069
  H         4.4494241532        2.2838177591        1.2552116755
  H         2.2685622543        3.3392994002        2.8205720738
  H         3.6809739204        2.4417084199        3.4305234728
  H         2.2640775435        1.5791445880        2.7214334031
 Pb         5.4053720914       -0.1911087283       -0.1020726352
 Br         8.2160665221       -0.4863680709       -0.5953432680
 Br         5.6818451135        2.3417580039       -1.2630450633
 Br         5.7267949716        0.8165763562        2.4753790417
  C         8.5155812583        2.2695240304        2.9731627375
  N         8.3216630375        2.0375153356        1.5051404377
  H         8.5576299193        2.9139388942        0.9856475440
  H         7.3409794947        1.8290571300        1.2632134823
  H         8.9394460857        1.3121075507        1.1315514992
  H         7.5619251778        2.2625123167        3.4903388974
  H         9.0107488412        3.2199917927        3.1277567657
  H         9.1320787618        1.4904196121        3.3394629583
 Pb        -0.3255188848        4.9084961260       -0.0434911602
 Br         2.5104800857        5.2698996202        0.2269903716
 Br        -0.8833508730        7.4019913305       -1.2158288604
 Br        -0.6202703496        5.9289950064        2.5237736415
  C         2.0655060703        7.3661397940        2.8833533515
  N         1.6145726142        7.7473838271        1.5276543251
  H         1.3662911402        8.7522547579        1.5668792316
  H         0.8273781499        7.1911989102        1.1431809254
  H         2.4294198754        7.6358437411        0.8891483390
  H         1.2451305927        7.4047007065        3.5964265482
  H         2.8260255797        8.0868381881        3.1660889911
  H         2.5131889975        6.3775085697        2.8105499509
 Pb         5.3985776913        4.8572737615       -0.0962522769
 Br         8.2730911253        4.4723935545       -0.3192498804
 Br         5.1099157344        7.3791175011        1.0706054655
 Br         5.9616821726        3.8960601792        2.4634104654
  C         7.9397416712        7.3112383984        2.9173684978
  N         8.1986864339        7.1810703194        1.4425793796
  H         8.0108966087        8.0733129921        0.9408952211
  H         7.5918015576        6.4651888863        1.0228666222
  H         9.1788550847        6.9330361087        1.2448199855
  H         7.4306557225        8.2479208074        3.1014016685
  H         8.8846282499        7.2806300026        3.4568105219
  H         7.3309089561        6.4771877299        3.2118740193
 Pb        -0.2803968914       -0.1806723925        4.9747114620
 Br         2.5516095692       -0.0259319242        4.5460471025
 Br        -0.0039904732        2.3575868756        3.8286774754
 Br         0.2470910490        0.7935532171        7.5367042165
  C         2.8168393866        2.5995221511        8.0331981617
  N         2.5702642368        2.4752594889        6.5700976815
  H         2.3999870920        3.3830757471        6.1043262839
  H         1.7506520893        1.8856628705        6.3818364512
  H         3.3871202702        2.0454522689        6.1007269637
  H         1.8671001221        2.7007197224        8.5590827663
  H         3.4102303901        3.4823292229        8.2124493260
  H         3.3344149688        1.7059150334        8.3397581406
 Pb         5.3788737598       -0.2302436554        5.0066060078
 Br         8.2566841545       -0.3461488932        5.2994351638
 Br         5.8154067175        2.3093015699        6.1082754112
 Br         4.9993531528       -1.3011931796        7.5536997388
  C         8.5325660411        2.0006727474        7.8365723465
  N         9.0861398881        2.2617236080        6.4831311220
  H         9.0684127352        3.2741472446        6.2962411804
  H         8.5015277105        1.7888719614        5.7762805853
  H        10.0517007977        1.9202535239        6.3470046774
  H         7.8904455118        2.8390129781        8.0614915910
  H         9.3227599743        1.9408304942        8.5857825063
  H         7.9450720417        1.0899741557        7.7934297479
 Pb        -0.3124137327        4.8614635282        5.0496364257
 Br         2.5274014267        4.8897520601        4.6363312713
 Br        -0.6087309584        7.4025445495        6.1969518062
 Br        -0.0664238033        3.7898442046        7.6052960368
  C         2.0629457554        7.3657359833        7.9384852669
  N         2.4227875801        7.5535064489        6.4985598642
  H         2.3346219969        8.5353112268        6.1794627669
  H         1.8078967058        6.9700849849        5.9065689339
  H         3.3872352561        7.2328585561        6.3213680153
  H         1.4688047014        8.2036764524        8.2765705237
  H         2.9712889461        7.3214149528        8.5266083277
  H         1.5150301357        6.4347107892        8.0300290361
 Pb         5.3672938664        4.8445041742        5.0103156659
 Br         8.2272159987        4.8819370174        5.2619430753
 Br         4.9532035559        7.3535510002        3.8447671826
 Br         4.6595303039        5.8182117265        7.5368189378
  C         7.5366384318        6.4559673834        7.9014039480
  N         7.5026455654        7.3327578870        6.7046508429
  H         7.6938885800        8.3156298321        6.9612121410
  H         6.6080735390        7.3089829968        6.1844398665
  H         8.2418160038        7.0269914957        6.0516091483
  H         7.0301907884        6.9825709635        8.7219790604
  H         8.5890683348        6.2647747299        8.1107764775
  H         7.0619150512        5.5162626806        7.6789848192
      96
 i =       85, E =      -806.1279553298
 Pb        -0.3811440087       -0.1647685216       -0.0896042005
 Br         2.5268072496        0.0057915520        0.1402075252
 Br         0.1268909406        2.3745177012        1.0489632253
 Br        -0.9616677344       -1.1279432209        2.4595620445
  C         2.8882344500        2.4451097944        2.6802832968
  N         3.4640450581        2.5648423946        1.3120867258
  H         3.3588769741        3.5458231135        1.0101189483
  H         2.9459783901        1.9656168128        0.6483978908
  H         4.4505690745        2.2777956718        1.2505853493
  H         2.2625139652        3.3279972071        2.8216107753
  H         3.6810104243        2.4220089791        3.4308951360
  H         2.2601273705        1.5597163222        2.7056760327
 Pb         5.3978755044       -0.1760279283       -0.0935565759
 Br         8.2046671371       -0.4859680843       -0.6069130178
 Br         5.6873883029        2.3416741167       -1.2592450157
 Br         5.7446311457        0.8240841699        2.4853455221
  C         8.5204203481        2.2646901550        2.9659249529
  N         8.3321897080        2.0381641051        1.5028832793
  H         8.5726514700        2.9130632152        0.9856754874
  H         7.3517055589        1.8203179604        1.2557737226
  H         8.9435037472        1.2909430092        1.1344609892
  H         7.5560732092        2.2351616391        3.4946684471
  H         9.0072194366        3.2189684628        3.1180873430
  H         9.1568572449        1.4728188353        3.3312203523
 Pb        -0.3225285137        4.9049989650       -0.0436643994
 Br         2.5235091428        5.2695905363        0.2162306531
 Br        -0.8913219945        7.3918445321       -1.2159029079
 Br        -0.6154740139        5.9326935780        2.5259265534
  C         2.0606879578        7.3584042688        2.8737965373
  N         1.6118198319        7.7543523857        1.5254558181
  H         1.3686071363        8.7499129986        1.5784420087
  H         0.8262913991        7.2216185976        1.1301309991
  H         2.4086450628        7.6503942506        0.8765891163
  H         1.2399513879        7.3904954605        3.5931703048
  H         2.8160350438        8.0931328819        3.1546175820
  H         2.5167424653        6.3654932690        2.7917165121
 Pb         5.4038787861        4.8619953139       -0.0897825788
 Br         8.2683692304        4.4697991297       -0.3100132801
 Br         5.1028730773        7.3911081138        1.0806337221
 Br         5.9675105895        3.9052557033        2.4596143403
  C         7.9267870259        7.2936733728        2.9122029598
  N         8.1850959946        7.1835124671        1.4455774540
  H         8.0023093017        8.0756824307        0.9445415420
  H         7.5923140565        6.4466122771        1.0175932958
  H         9.1695639467        6.9317643001        1.2478448546
  H         7.4128605774        8.2349651006        3.0949834658
  H         8.8631154319        7.2716627350        3.4688020305
  H         7.2993441491        6.4601545638        3.2188724105
 Pb        -0.2843596039       -0.1750607387        4.9699965277
 Br         2.5487627900       -0.0195720519        4.5319586531
 Br        -0.0017760108        2.3615121239        3.8239263247
 Br         0.2534083769        0.7769437795        7.5262649925
  C         2.8212414379        2.5868934478        8.0174819643
  N         2.5782628426        2.4646843002        6.5567827687
  H         2.4047306618        3.3753682206        6.0917087236
  H         1.7545915900        1.8760889946        6.3660064892
  H         3.3971505238        2.0413217828        6.0870115367
  H         1.8779090880        2.6968436349        8.5477404107
  H         3.4193143141        3.4789217547        8.1941950761
  H         3.3398524655        1.6936494832        8.3235747788
 Pb         5.3783513476       -0.2301497229        5.0181495509
 Br         8.2503064240       -0.3489763427        5.3012045628
 Br         5.8264962321        2.3182360778        6.1136254580
 Br         4.9829997468       -1.2700952512        7.5570905098
  C         8.5481617137        2.0017853665        7.8146697502
  N         9.0940363053        2.2630819390        6.4624629932
  H         9.0763315070        3.2733226310        6.2653838210
  H         8.5120229389        1.7811649948        5.7565513496
  H        10.0563618924        1.9232109298        6.3271088532
  H         7.8996057417        2.8396909355        8.0483483289
  H         9.3393854613        1.9415123881        8.5620099020
  H         7.9542113783        1.0866181203        7.7652693121
 Pb        -0.3089492806        4.8622742287        5.0450529268
 Br         2.5235114951        4.8836449863        4.6375774410
 Br        -0.6180733856        7.4017118255        6.1949579372
 Br        -0.0630000471        3.7893033319        7.5858987070
  C         2.0591143606        7.3787347774        7.9195671554
  N         2.4139178505        7.5632818517        6.4783090035
  H         2.3219455118        8.5412071657        6.1639372687
  H         1.7950236582        6.9785628516        5.8914584736
  H         3.3878836484        7.2478303359        6.3041953376
  H         1.4690770192        8.2199120213        8.2593164626
  H         2.9729837536        7.3311176667        8.5092124766
  H         1.5040544788        6.4486689438        8.0196546060
 Pb         5.3622326033        4.8517246821        5.0065087770
 Br         8.2272892318        4.8870698286        5.2482379597
 Br         4.9391470061        7.3577948399        3.8532225290
 Br         4.6564533455        5.8311581759        7.5309675220
  C         7.5393571900        6.4457520475        7.8832046940
  N         7.4946313587        7.3300829607        6.6889027069
  H         7.6937156671        8.3139268548        6.9488544971
  H         6.5990908776        7.3127150363        6.1620757951
  H         8.2281935824        7.0171315682        6.0288228963
  H         7.0174868095        6.9403134062        8.6934852023
  H         8.5799963665        6.2669252669        8.0989031467
  H         7.0800111244        5.4995287907        7.6452029387
      96
 i =       86, E =      -806.1340215650
 Pb        -0.3937179626       -0.1717199493       -0.0887160733
 Br         2.5177532227        0.0125434734        0.1785140528
 Br         0.1287799887        2.3625553108        1.0390727521
 Br        -1.0001179195       -1.1285840129        2.4530036015
  C         2.9079354919        2.4470912668        2.6630646912
  N         3.4839157826        2.5781236905        1.3034585086
  H         3.3778590817        3.5569812399        1.0033927300
  H         2.9748325327        1.9666564738        0.6348730805
  H         4.4747756748        2.2913315347        1.2504259029
  H         2.2783121503        3.3238060259        2.8070331555
  H         3.6933026091        2.4195420202        3.4233810087
  H         2.2725431931        1.5555235306        2.6838201129
 Pb         5.3937434791       -0.1647408162       -0.0851085716
 Br         8.1938466659       -0.4939492461       -0.6347647237
 Br         5.7053490739        2.3478770807       -1.2645494693
 Br         5.7734025522        0.8356693429        2.4939784523
  C         8.5373866562        2.2337534843        2.9587502054
  N         8.3530150783        2.0155851562        1.5035567741
  H         8.5916248920        2.8833970228        0.9755897683
  H         7.3742510900        1.7902514926        1.2507940471
  H         8.9565786610        1.2543997416        1.1386967062
  H         7.5750512514        2.2061751875        3.4813159757
  H         9.0056601984        3.2205478324        3.0998587710
  H         9.1732156523        1.4455778499        3.3266906122
 Pb        -0.3194023620        4.8901427494       -0.0418001923
 Br         2.5263092352        5.2686158899        0.2064190481
 Br        -0.9087128046        7.3720202509       -1.2122003489
 Br        -0.6337388071        5.9420491298        2.5144277039
  C         2.0510756995        7.3366217747        2.8516703448
  N         1.5942927325        7.7602235376        1.5201631573
  H         1.3177165275        8.7470500114        1.5979856605
  H         0.8143675008        7.2047954910        1.1223059702
  H         2.3801051770        7.6841093461        0.8595361595
  H         1.2352991678        7.3659750261        3.5760176325
  H         2.7970935000        8.0833057517        3.1343006222
  H         2.5062186938        6.3465385263        2.7685695272
 Pb         5.4078472180        4.8688329878       -0.0825379513
 Br         8.2774247638        4.4580485461       -0.3007216567
 Br         5.0879787414        7.3859149960        1.0877610805
 Br         5.9931731476        3.8985051087        2.4565282260
  C         7.9047417293        7.2823513409        2.9086805367
  N         8.1689056009        7.1716429263        1.4394523468
  H         7.9757437705        8.0625577948        0.9431235174
  H         7.5812653964        6.4375557197        1.0108555886
  H         9.1566425610        6.9263257727        1.2331426922
  H         7.3961061313        8.2183197016        3.0999835376
  H         8.8505454965        7.2477487434        3.4615983389
  H         7.2825042111        6.4564715654        3.2110097805
 Pb        -0.2884011910       -0.1771447616        4.9537414230
 Br         2.5487630735       -0.0218713496        4.4840312573
 Br         0.0184224562        2.3596960805        3.8140755815
 Br         0.2815273957        0.7783315557        7.5068292749
  C         2.8265928845        2.5927860454        7.9853560371
  N         2.5992973913        2.4608760058        6.5248295234
  H         2.4260557806        3.3706223873        6.0713840115
  H         1.7728009060        1.8530162208        6.3380384191
  H         3.4308260733        2.0347900514        6.0738867043
  H         1.8872554802        2.7037695549        8.5238523755
  H         3.4319248649        3.4659406602        8.1679619885
  H         3.3558092626        1.6944708953        8.3185667334
 Pb         5.3750513858       -0.2233928480        5.0156243607
 Br         8.2503139817       -0.3492940309        5.3180504152
 Br         5.8381902769        2.3224794033        6.1099687488
 Br         4.9502503546       -1.2592734210        7.5427079012
  C         8.5709929922        1.9958567073        7.7844712875
  N         9.1229705601        2.2610436338        6.4364032336
  H         9.0900561281        3.2697163010        6.2340416616
  H         8.5471549306        1.7681777093        5.7317816654
  H        10.0893572948        1.9312744919        6.3070179690
  H         7.9216865268        2.8388406538        8.0294228659
  H         9.3622294160        1.9314715653        8.5270032413
  H         7.9735458160        1.0826966853        7.7273853134
 Pb        -0.3062931030        4.8582029970        5.0278712949
 Br         2.5223136419        4.8801122738        4.6178994250
 Br        -0.6488218786        7.3917844171        6.1671519558
 Br        -0.0410995543        3.7714498818        7.5620160027
  C         2.0474625964        7.3935666832        7.9004757435
  N         2.3922144139        7.5581386647        6.4560360249
  H         2.3051329929        8.5318687156        6.1247984417
  H         1.7697554978        6.9781343373        5.8727851936
  H         3.3666491571        7.2494062102        6.2745587394
  H         1.4545552605        8.2332344339        8.2287731796
  H         2.9688079431        7.3534248970        8.4819860721
  H         1.4970772650        6.4676995878        8.0008903073
 Pb         5.3580012361        4.8506475499        5.0010230162
 Br         8.2319151270        4.8755505468        5.2326119958
 Br         4.9275416037        7.3529207399        3.8464572369
 Br         4.6435291017        5.8403107364        7.5094369565
  C         7.5338347023        6.4111874601        7.8527331659
  N         7.4830205399        7.3067391925        6.6685290559
  H         7.6899142073        8.2859616390        6.9283499758
  H         6.5876630412        7.3007520035        6.1372479702
  H         8.2147234499        6.9965390849        6.0036505505
  H         7.0231149206        6.9009930143        8.6712775684
  H         8.5768991646        6.2150248203        8.0623536968
  H         7.0532035905        5.4641319897        7.5915421051
      96
 i =       87, E =      -806.1388972628
 Pb        -0.4060801089       -0.1804225593       -0.0958934837
 Br         2.5061764883        0.0311915125        0.2427484193
 Br         0.1311320464        2.3525374383        1.0341390006
 Br        -1.0562539621       -1.1299008764        2.4383785524
  C         2.9415506830        2.4613103032        2.6424203445
  N         3.5307810542        2.6103865492        1.2965969835
  H         3.4110677713        3.5898006620        0.9960380370
  H         3.0309467820        1.9921676322        0.6230244002
  H         4.5148684324        2.3239977470        1.2440787198
  H         2.3042389350        3.3388176589        2.7842724030
  H         3.7175067549        2.4379882465        3.4057783062
  H         2.3204264533        1.5628294781        2.6554190260
 Pb         5.3824439644       -0.1492741640       -0.0748435275
 Br         8.1765472506       -0.5084205753       -0.6768810899
 Br         5.7295730391        2.3593927040       -1.2621204076
 Br         5.8101668969        0.8523864970        2.4926342174
  C         8.5484163960        2.2135148121        2.9461454481
  N         8.3756827535        1.9713928997        1.4897996125
  H         8.6147448418        2.8294741055        0.9596530248
  H         7.3938333667        1.7377560795        1.2409131790
  H         8.9813502290        1.2049662886        1.1439105134
  H         7.5922774031        2.1784591462        3.4638872840
  H         9.0050313240        3.1861126660        3.0830539704
  H         9.1991036730        1.4264301887        3.3434870355
 Pb        -0.3181375191        4.8797313105       -0.0409466876
 Br         2.5323700423        5.2776500904        0.1933321370
 Br        -0.9296680082        7.3587625334       -1.2136435691
 Br        -0.6670431924        5.9556572639        2.4977017957
  C         2.0323833524        7.3218480791        2.8243673298
  N         1.5581677123        7.7670020274        1.5103830701
  H         1.2235495944        8.7436074574        1.6302167123
  H         0.7911928660        7.1778780081        1.1065618880
  H         2.3408400105        7.7587333105        0.8339444313
  H         1.2222181880        7.3483417818        3.5501328487
  H         2.7719832113        8.0670559847        3.1094430936
  H         2.4836770164        6.3342072577        2.7329178176
 Pb         5.4101092322        4.8858570361       -0.0789127900
 Br         8.2784610718        4.4460690059       -0.2790546627
 Br         5.0574137800        7.4021837920        1.1068778315
 Br         6.0269235359        3.8944633385        2.4464252093
  C         7.8829878177        7.2802737765        2.9001810676
  N         8.1393646468        7.1768169512        1.4292143687
  H         7.9264050644        8.0663963329        0.9403746629
  H         7.5557240048        6.4352155404        1.0069123217
  H         9.1261922998        6.9344353728        1.2069542986
  H         7.3891408979        8.2221642440        3.1069658079
  H         8.8327816686        7.2354744161        3.4443512723
  H         7.2521573398        6.4627612828        3.2066798160
 Pb        -0.2946723583       -0.1765114097        4.9263334611
 Br         2.5449942124       -0.0298072253        4.4135656928
 Br         0.0538368246        2.3600965983        3.7917508187
 Br         0.3302514179        0.7793655215        7.4704385887
  C         2.8494030382        2.5956019532        7.9672944625
  N         2.6319017736        2.4510576375        6.5052898717
  H         2.4597982796        3.3618370807        6.0305384777
  H         1.8232570386        1.8401593214        6.2897743595
  H         3.4728557624        2.0383124093        6.0632997285
  H         1.8970860235        2.7255765040        8.4810165224
  H         3.4636646627        3.4775902911        8.1405978327
  H         3.3423877674        1.6986376680        8.2987198851
 Pb         5.3736415023       -0.2175802454        5.0070348665
 Br         8.2437881878       -0.3446063140        5.3507258289
 Br         5.8536278218        2.3304886656        6.1030338749
 Br         4.8878302315       -1.2570719793        7.5164363451
  C         8.6032973452        1.9916098936        7.7472798206
  N         9.1574914017        2.2639752634        6.4062337977
  H         9.1024509877        3.2723794222        6.1975412661
  H         8.5975705025        1.7515540685        5.7004477665
  H        10.1336893722        1.9519572784        6.2893107614
  H         7.9572522476        2.8394311681        8.0077845531
  H         9.3884499910        1.9166067680        8.4896856009
  H         7.9990152772        1.0831039611        7.6817003135
 Pb        -0.3004616747        4.8580211676        4.9991092111
 Br         2.5227506856        4.8894016466        4.5884783662
 Br        -0.6937206092        7.3889736908        6.1345436540
 Br        -0.0069648972        3.7545660819        7.5205968527
  C         2.0320896990        7.4217890223        7.8714983436
  N         2.3539324280        7.5675681653        6.4267811690
  H         2.2756638077        8.5368407003        6.0691412549
  H         1.7267358535        6.9789217341        5.8535937379
  H         3.3189961200        7.2524051215        6.2301649521
  H         1.4357152828        8.2706732027        8.1862742298
  H         2.9559109224        7.4106835417        8.4437653690
  H         1.4865495225        6.4937695078        7.9887527318
 Pb         5.3544469305        4.8578053786        4.9842241448
 Br         8.2336113746        4.8626855991        5.2094016287
 Br         4.9072187036        7.3558067571        3.8257849960
 Br         4.6103489665        5.8660222717        7.4815800869
  C         7.5090830074        6.3641633824        7.8024816781
  N         7.4622083645        7.2805524851        6.6365443367
  H         7.6747306068        8.2554792022        6.9060098662
  H         6.5659108943        7.2860092513        6.1070550950
  H         8.1956616694        6.9771563549        5.9724267042
  H         7.0391938268        6.8732443427        8.6512349596
  H         8.5536380676        6.1361410452        7.9966763360
  H         7.0070300618        5.4229240684        7.5348992415
      96
 i =       88, E =      -806.1414195414
 Pb        -0.4162548775       -0.1910797555       -0.1048753144
 Br         2.4963402518        0.0483323830        0.2776973629
 Br         0.1275385335        2.3453766938        1.0394693191
 Br        -1.0955089426       -1.1300269072        2.4253707429
  C         2.9687567563        2.4761212402        2.6374431731
  N         3.5474548360        2.6144670700        1.2899812833
  H         3.4233425315        3.5907865415        0.9921551228
  H         3.0339404299        2.0039294116        0.6331295085
  H         4.5345803295        2.3280755579        1.2379264850
  H         2.3109206997        3.3271085921        2.7849940689
  H         3.7430784504        2.4568511195        3.4031028333
  H         2.3805869410        1.5610633236        2.6560937090
 Pb         5.3727552983       -0.1363287327       -0.0602221070
 Br         8.1625927312       -0.5147751914       -0.6929447378
 Br         5.7494861285        2.3791584117       -1.2503885841
 Br         5.8413441715        0.8669333605        2.4946345481
  C         8.5639027130        2.1989498323        2.9549270569
  N         8.3870648587        1.9357457946        1.4904016552
  H         8.6406354763        2.7882514273        0.9447948469
  H         7.4165898733        1.6989283303        1.2220289563
  H         9.0008365176        1.1805076739        1.1597146668
  H         7.5973085743        2.1751393809        3.4464449619
  H         9.0261541955        3.1710222095        3.0820315652
  H         9.1742762891        1.4009842006        3.3565269376
 Pb        -0.3120354199        4.8742649726       -0.0440040742
 Br         2.5344100993        5.2773560035        0.1818056410
 Br        -0.9262919790        7.3537477266       -1.2217440727
 Br        -0.6815010349        5.9595170203        2.4796761830
  C         2.0176017936        7.3180268526        2.8079593320
  N         1.5307235228        7.7716564736        1.5007080235
  H         1.1960120421        8.7359141997        1.6517655240
  H         0.7730888488        7.1923853864        1.0792277514
  H         2.3085920206        7.8175234746        0.8185031748
  H         1.2076419280        7.3517824863        3.5289960742
  H         2.7614607841        8.0473426845        3.0986663951
  H         2.4587426597        6.3254917515        2.7063600826
 Pb         5.4108283995        4.9144024508       -0.0808647757
 Br         8.2825211098        4.4531340200       -0.2574115004
 Br         5.0293573240        7.4261635370        1.1252370212
 Br         6.0379727159        3.8959148668        2.4403174404
  C         7.8720216764        7.2841336587        2.9016834954
  N         8.1149728426        7.1911463261        1.4302786252
  H         7.8916703302        8.0812073616        0.9470792694
  H         7.5338532291        6.4419510026        1.0109185179
  H         9.1000765616        6.9494588212        1.1947251551
  H         7.3819275656        8.2301004665        3.1190334323
  H         8.8163983574        7.2445976449        3.4412002670
  H         7.2301129876        6.4692828484        3.2117614452
 Pb        -0.2987916590       -0.1766959578        4.9066462768
 Br         2.5380312916       -0.0469229078        4.3717119510
 Br         0.0826575791        2.3616676904        3.7711069968
 Br         0.3579838622        0.7670936864        7.4430531984
  C         2.8530866586        2.5953764570        7.9470564958
  N         2.6604090723        2.4476713019        6.4830134002
  H         2.4859528443        3.3625817851        6.0195511497
  H         1.8593152628        1.8288929637        6.2473598547
  H         3.5087905554        2.0411505033        6.0518649534
  H         1.9011168254        2.7382455612        8.4557078887
  H         3.4808441641        3.4561517277        8.1270221596
  H         3.3269934267        1.6907418879        8.2960696490
 Pb         5.3636843510       -0.2043890364        5.0016644918
 Br         8.2358301066       -0.3312146228        5.3799010009
 Br         5.8589607164        2.3467784267        6.1045728072
 Br         4.8313438440       -1.2429883516        7.5052017568
  C         8.6347027577        2.0088266235        7.7216368444
  N         9.1691921644        2.2719234006        6.3781545322
  H         9.1002324051        3.2772765668        6.1586119382
  H         8.6171865546        1.7390730694        5.6813572904
  H        10.1533816642        1.9730326207        6.2695536044
  H         7.9875009378        2.8384905424        8.0027478921
  H         9.4178160688        1.9152476532        8.4680195743
  H         8.0239307237        1.1023195642        7.6625379541
 Pb        -0.3003405790        4.8651423562        4.9710705596
 Br         2.5298275245        4.9016048019        4.5784424103
 Br        -0.7265203975        7.3922912926        6.1114586690
 Br         0.0153213868        3.7517669941        7.4889882564
  C         2.0278654278        7.4536140294        7.8442673967
  N         2.3325736955        7.5898126899        6.3952356315
  H         2.2401335117        8.5558206897        6.0419900187
  H         1.6865893073        6.9927769313        5.8473227954
  H         3.2899952272        7.2659457443        6.1797409107
  H         1.4234670263        8.2891150103        8.1648174213
  H         2.9583443825        7.4691012132        8.4124276735
  H         1.5015463078        6.5127945013        7.9922285815
 Pb         5.3625801371        4.8665050333        4.9703672652
 Br         8.2372959388        4.8587491304        5.1812136248
 Br         4.8969687614        7.3715507888        3.8097994061
 Br         4.5938120783        5.9018337353        7.4624818368
  C         7.5010921358        6.3485863998        7.7608287407
  N         7.4422944181        7.2713901279        6.6051418232
  H         7.6540777783        8.2477727718        6.8825912128
  H         6.5468778226        7.2770853708        6.0767635430
  H         8.1814978594        6.9804273214        5.9435725636
  H         7.0459684673        6.8560444489        8.6164387898
  H         8.5400631231        6.1255622550        7.9470172501
  H         7.0106989241        5.4058174902        7.4987173810
      96
 i =       89, E =      -806.1406590145
 Pb        -0.4147886668       -0.2001283032       -0.1041393820
 Br         2.4938474123        0.0571001214        0.2708686729
 Br         0.1231591935        2.3386871704        1.0439883186
 Br        -1.1032892315       -1.1277307613        2.4184018809
  C         2.9761748659        2.4717201282        2.6551948827
  N         3.5320714157        2.6018629809        1.3020391309
  H         3.4146924753        3.5769626083        0.9897906195
  H         3.0095483024        1.9938656986        0.6504200987
  H         4.5140542994        2.3188094525        1.2294381090
  H         2.2935244382        3.3155537635        2.7980393312
  H         3.7519649215        2.4713876220        3.4110554995
  H         2.4205793038        1.5396741604        2.6769427631
 Pb         5.3686302518       -0.1332724285       -0.0494585671
 Br         8.1591393076       -0.5200033178       -0.6829084938
 Br         5.7662055472        2.3904514326       -1.2354541558
 Br         5.8515423605        0.8607521046        2.4978567810
  C         8.5651891917        2.2044307455        2.9551534717
  N         8.4017222597        1.9448245876        1.4839194013
  H         8.6553907956        2.7913202146        0.9435366190
  H         7.4348609724        1.6939423231        1.2113090062
  H         9.0175829780        1.1727590411        1.1654934901
  H         7.5970704697        2.1915930636        3.4404423296
  H         9.0454334572        3.1554456133        3.0859686058
  H         9.1403894870        1.3925002269        3.3651974407
 Pb        -0.3066841812        4.8740042757       -0.0503378774
 Br         2.5277777934        5.2677272748        0.1826382251
 Br        -0.9048991449        7.3588240009       -1.2312246730
 Br        -0.6814845482        5.9604458103        2.4649709719
  C         2.0084625338        7.3159834288        2.7980945105
  N         1.5257779170        7.7833755379        1.4920035699
  H         1.2132528859        8.7460446335        1.6607475862
  H         0.7635547664        7.2300088220        1.0628716746
  H         2.2952076385        7.8397502357        0.8144733376
  H         1.2015402088        7.3577565347        3.5261011774
  H         2.7606198968        8.0364963453        3.0986710025
  H         2.4386613811        6.3187487320        2.6928831905
 Pb         5.4089880867        4.9288783582       -0.0792073151
 Br         8.2833275163        4.4746837690       -0.2507346293
 Br         5.0051722573        7.4398402236        1.1202878727
 Br         6.0296035380        3.9007620540        2.4426088673
  C         7.8531144215        7.2953564534        2.9176317251
  N         8.0918992871        7.1975917747        1.4407795824
  H         7.8734407184        8.0908561447        0.9528050568
  H         7.5120627823        6.4663377905        1.0128462972
  H         9.0779556517        6.9710626510        1.2017311888
  H         7.3557851344        8.2383202363        3.1359301966
  H         8.8021453942        7.2504127769        3.4474149761
  H         7.2315369520        6.4775339148        3.2040667017
 Pb        -0.2996146182       -0.1857838723        4.8974122737
 Br         2.5247911762       -0.0680490889        4.3525487600
 Br         0.1012432465        2.3600818883        3.7619439299
 Br         0.3538246507        0.7512967107        7.4314543977
  C         2.8515816295        2.5753324247        7.9395677628
  N         2.6719315474        2.4397464604        6.4751863391
  H         2.4968357891        3.3612968874        6.0225972037
  H         1.8734094231        1.8319757660        6.2225223304
  H         3.5180601245        2.0431528205        6.0396603448
  H         1.9047654463        2.7400269315        8.4428505362
  H         3.4899434830        3.4367188279        8.1213860854
  H         3.3123891888        1.6615702363        8.2930984640
 Pb         5.3417423309       -0.1934344795        4.9968078787
 Br         8.2232111263       -0.3204763349        5.3942401410
 Br         5.8440712700        2.3588032062        6.1054734710
 Br         4.8136647378       -1.2211267064        7.5043810208
  C         8.6476734904        2.0242884257        7.7158712661
  N         9.1711267401        2.2805812061        6.3646277786
  H         9.0872434752        3.2828689732        6.1245033196
  H         8.6196543605        1.7397316641        5.6744067801
  H        10.1447963085        1.9926231749        6.2373261161
  H         7.9976336403        2.8561929109        8.0012283824
  H         9.4382750893        1.9304515215        8.4504827606
  H         8.0483491222        1.1183622094        7.6666223091
 Pb        -0.3045718295        4.8722072172        4.9529307056
 Br         2.5359061471        4.9123615123        4.5801170061
 Br        -0.7421404393        7.3951701428        6.0913912516
 Br         0.0227000260        3.7654143641        7.4714753725
  C         2.0238244492        7.4739146618        7.8356769553
  N         2.3181161247        7.6122082706        6.3816622070
  H         2.2133938066        8.5801543087        6.0347132667
  H         1.6608924782        7.0227692827        5.8447270313
  H         3.2743618412        7.2916718561        6.1492299531
  H         1.4112648799        8.3034653110        8.1596815232
  H         2.9606550937        7.5110353814        8.3933712105
  H         1.5330871127        6.5248518147        7.9889524161
 Pb         5.3697661481        4.8705509919        4.9686620749
 Br         8.2354931956        4.8614284436        5.1529980095
 Br         4.9062492080        7.3900965096        3.8091750042
 Br         4.5972283105        5.9231323675        7.4527866502
  C         7.5057602832        6.3652948452        7.7376572385
  N         7.4266977673        7.2854463653        6.5853380933
  H         7.6300181449        8.2641025002        6.8652847110
  H         6.5342670031        7.2824761660        6.0595325173
  H         8.1640939048        7.0057513371        5.9158094868
  H         7.0318457708        6.8450081682        8.5762917451
  H         8.5579903540        6.1601655940        7.9191777803
  H         7.0442908318        5.4135969972        7.4797423020
      96
 i =       90, E =      -806.1428624858
 Pb        -0.4192819354       -0.2046980407       -0.1064554394
 Br         2.4927490404        0.0693413073        0.2950292087
 Br         0.1329682694        2.3320801936        1.0470384756
 Br        -1.1386671729       -1.1295755890        2.4142752137
  C         2.9876708231        2.4846297200        2.6494493462
  N         3.5481422653        2.6198720792        1.2950450179
  H         3.4289814972        3.5960325113        0.9946875636
  H         3.0325381031        2.0010410199        0.6391257419
  H         4.5377265041        2.3433690927        1.2259796401
  H         2.2935493589        3.3070447127        2.7981294524
  H         3.7540020458        2.4799887418        3.4208430972
  H         2.4447564850        1.5429111201        2.6737764634
 Pb         5.3726257280       -0.1371163091       -0.0486590610
 Br         8.1591685215       -0.5383256127       -0.7008077336
 Br         5.7983094602        2.3818712155       -1.2241719700
 Br         5.8750352540        0.8545132622        2.4951215864
  C         8.5851784653        2.1882502258        2.9559445598
  N         8.4313532911        1.9237037080        1.4805001721
  H         8.6917187249        2.7613607602        0.9227452495
  H         7.4620350145        1.6844188872        1.2070923680
  H         9.0383413936        1.1588392497        1.1573119360
  H         7.6120195717        2.1706382096        3.4359692696
  H         9.0634214766        3.1563382683        3.0761073379
  H         9.1627986336        1.3882904490        3.3583600497
 Pb        -0.3080639776        4.8681786789       -0.0547144067
 Br         2.5252809330        5.2694740198        0.1936558360
 Br        -0.9091009266        7.3579677822       -1.2373738738
 Br        -0.7074629972        5.9604860223        2.4533486857
  C         1.9915840833        7.2951396229        2.7862500938
  N         1.4950229906        7.7907113173        1.4894696439
  H         1.1516288669        8.7556876114        1.6896437557
  H         0.7387213396        7.2304421465        1.0558485949
  H         2.2630450217        7.8896751855        0.8005415212
  H         1.1906380233        7.3264377728        3.5301506141
  H         2.7490733242        8.0197926735        3.0896227408
  H         2.4247660283        6.3041025975        2.6577578596
 Pb         5.4058699071        4.9240429040       -0.0693775798
 Br         8.2769689623        4.4748145006       -0.2485630790
 Br         4.9662571744        7.4405892752        1.1100005536
 Br         6.0491227360        3.8989797607        2.4460472651
  C         7.8311536784        7.2974197571        2.9148412296
  N         8.0514342972        7.2071885769        1.4370506192
  H         7.8343694861        8.0990364844        0.9512063044
  H         7.4787156643        6.4650952835        1.0062360091
  H         9.0412077827        6.9889903444        1.2077390523
  H         7.3389072538        8.2343148063        3.1442731332
  H         8.7783809255        7.2267014871        3.4484811058
  H         7.1927050908        6.4727714671        3.2002205860
 Pb        -0.3086121601       -0.1917099330        4.8872105012
 Br         2.5108102297       -0.0886417156        4.3034428472
 Br         0.1328943099        2.3512329420        3.7517719410
 Br         0.3734012648        0.7358432581        7.4113208746
  C         2.8770044765        2.5680332258        7.9278543080
  N         2.6981531405        2.4274994963        6.4582356184
  H         2.5268135258        3.3476863801        6.0078334018
  H         1.8999485322        1.8237889734        6.2058590767
  H         3.5463096528        2.0325778760        6.0250924758
  H         1.9254293082        2.7502207591        8.4195542652
  H         3.5198766385        3.4204279598        8.1113653841
  H         3.3167396320        1.6500214943        8.2899269958
 Pb         5.3273104323       -0.1955191102        4.9881078541
 Br         8.2099774557       -0.3149502439        5.4188492535
 Br         5.8377921103        2.3573065256        6.1050951232
 Br         4.7903243409       -1.2122567634        7.4946496545
  C         8.6798228673        2.0334076519        7.6942446140
  N         9.2001352378        2.2906212012        6.3376612369
  H         9.0984751184        3.2885818395        6.1006906488
  H         8.6590133783        1.7346574235        5.6490807261
  H        10.1816625411        2.0171029471        6.2127508592
  H         8.0285356919        2.8556674549        7.9824203137
  H         9.4693522465        1.9303727722        8.4356388919
  H         8.0798756636        1.1268415391        7.6534705178
 Pb        -0.3005048412        4.8663514181        4.9328070723
 Br         2.5339373531        4.9178742540        4.5735473951
 Br        -0.7747357848        7.3897194075        6.0704482282
 Br         0.0484854315        3.7685973015        7.4464282624
  C         2.0007701438        7.5084047113        7.8238468161
  N         2.2816308199        7.6318567173        6.3640066934
  H         2.1870156766        8.5984726114        6.0090739040
  H         1.6239249395        7.0410270229        5.8314795381
  H         3.2420842929        7.3040930965        6.1350565079
  H         1.3875076232        8.3388454965        8.1393987547
  H         2.9361713427        7.5546537563        8.3767351225
  H         1.5153693649        6.5596692180        7.9877028403
 Pb         5.3606865801        4.8670452998        4.9676601981
 Br         8.2324567518        4.8497549968        5.1294107569
 Br         4.9067222625        7.3873173032        3.8085320630
 Br         4.5696175736        5.9266023402        7.4441996527
  C         7.4976433947        6.3316327113        7.7033612737
  N         7.4051725162        7.2795396480        6.5698022678
  H         7.6072160101        8.2532235735        6.8695207734
  H         6.5080160577        7.2871031259        6.0531883025
  H         8.1300505913        7.0088764974        5.8798673050
  H         7.0323967744        6.8041435874        8.5545833726
  H         8.5599959564        6.1307591639        7.8742937987
  H         7.0341457498        5.3830225158        7.4485259022
      96
 i =       91, E =      -806.1446154838
 Pb        -0.4134477164       -0.2044571625       -0.1108005661
 Br         2.4965341341        0.0562899287        0.2756189565
 Br         0.1283106677        2.3299265487        1.0381377625
 Br        -1.1376017542       -1.1396859694        2.4094958502
  C         3.0014513363        2.4845459050        2.6702447890
  N         3.5366807819        2.6037798033        1.3039866543
  H         3.4197980445        3.5755673152        0.9996191110
  H         2.9955629233        1.9927439996        0.6703833799
  H         4.5214217145        2.3168964561        1.2144353409
  H         2.2801943417        3.2820694213        2.8203283921
  H         3.7737132828        2.5135352530        3.4311326612
  H         2.4874933156        1.5272152653        2.7240044859
 Pb         5.3790941540       -0.1432713766       -0.0595030178
 Br         8.1742922949       -0.5339159377       -0.6946129786
 Br         5.8144450354        2.3698863410       -1.2252778230
 Br         5.8869654991        0.8480924669        2.4882409883
  C         8.5806028365        2.1935944946        2.9518828614
  N         8.4591804458        1.9376182618        1.4796517877
  H         8.7191176696        2.7696186210        0.9204959754
  H         7.4880945985        1.6926257998        1.2074822745
  H         9.0695888078        1.1746986842        1.1619522327
  H         7.6123516214        2.2215248109        3.4253825700
  H         9.0935491794        3.1325204797        3.0841049149
  H         9.1481747305        1.3816589854        3.3784751824
 Pb        -0.3148276327        4.8613649306       -0.0672634683
 Br         2.5228879133        5.2527768985        0.1978370630
 Br        -0.8978040776        7.3575696317       -1.2428571708
 Br        -0.7157454738        5.9535718972        2.4380133498
  C         1.9853997256        7.2725581920        2.7873082225
  N         1.5021855233        7.7900431176        1.4958968701
  H         1.1814601070        8.7538217107        1.6795696793
  H         0.7449947345        7.2333314851        1.0523580960
  H         2.2600082905        7.8648875662        0.8170206558
  H         1.1812832218        7.3220914193        3.5212424866
  H         2.7669296824        7.9727371753        3.0933804113
  H         2.3896230812        6.2816957323        2.6487298261
 Pb         5.4050960373        4.9130288842       -0.0713573823
 Br         8.2760722601        4.4912628921       -0.2627928028
 Br         4.9504867855        7.4343243226        1.0928987735
 Br         6.0372137386        3.8914447772        2.4411496837
  C         7.8379071009        7.2990531802        2.9190164134
  N         8.0554352546        7.2194748433        1.4451487016
  H         7.8293049806        8.1091837633        0.9615714513
  H         7.4686950736        6.4723335260        1.0255336167
  H         9.0329961001        6.9881090119        1.2160624790
  H         7.3498796096        8.2388429742        3.1610338697
  H         8.7887309967        7.2234504447        3.4439859267
  H         7.2107357764        6.4656599595        3.2119888959
 Pb        -0.3224991725       -0.1989994835        4.8824379802
 Br         2.5071292773       -0.1211632600        4.2883481022
 Br         0.1395270902        2.3343798359        3.7488315690
 Br         0.3647456206        0.7379049379        7.4035967113
  C         2.8809137324        2.5524598813        7.9233801964
  N         2.6998263478        2.4301216658        6.4500441324
  H         2.5418797020        3.3523915526        6.0170764328
  H         1.8961509510        1.8150431649        6.2019756895
  H         3.5533648055        2.0246894666        6.0226885054
  H         1.9223418458        2.7375418287        8.4088046436
  H         3.5320375980        3.3768087576        8.1231769015
  H         3.3083929565        1.6265749377        8.2914335263
 Pb         5.3327556916       -0.2002742055        4.9784251682
 Br         8.2092744473       -0.2954168319        5.4156362438
 Br         5.8214891792        2.3521672782        6.1130183088
 Br         4.7930611759       -1.2158517665        7.4826411299
  C         8.7097718622        2.0493123121        7.6989188070
  N         9.2053067795        2.2998730503        6.3298960969
  H         9.0903883758        3.2893541361        6.0877178062
  H         8.6546236640        1.7325784945        5.6619675688
  H        10.1958342087        2.0318793524        6.1978547881
  H         8.0636564781        2.8780124912        7.9818107787
  H         9.5031305126        1.9566272597        8.4353529136
  H         8.0967935608        1.1440825259        7.6817695405
 Pb        -0.2946741311        4.8503821239        4.9139578616
 Br         2.5370499514        4.9206721031        4.5875546313
 Br        -0.7919264392        7.3780271067        6.0452659400
 Br         0.0573013741        3.7644253782        7.4311109689
  C         2.0211140325        7.5002989702        7.8242715577
  N         2.2685830300        7.6409513944        6.3658079513
  H         2.1745593167        8.6073481070        6.0188029414
  H         1.6064846915        7.0486513482        5.8346240198
  H         3.2249400813        7.3127752844        6.1192508636
  H         1.3815181317        8.3033004838        8.1371055935
  H         2.9545034957        7.5776462249        8.3700372278
  H         1.5462549263        6.5379887733        7.9957569453
 Pb         5.3615936520        4.8672227307        4.9624556087
 Br         8.2386867613        4.8418287329        5.1073662915
 Br         4.9286141291        7.3784783160        3.7943869651
 Br         4.5884158791        5.9174815238        7.4371139775
  C         7.5240786489        6.3391672713        7.6833054647
  N         7.4057533145        7.2844382023        6.5533335211
  H         7.5784292337        8.2559961247        6.8541897122
  H         6.4980481841        7.2781267165        6.0548331977
  H         8.1297099660        7.0359563455        5.8550184733
  H         7.0592048454        6.8152814412        8.5470400947
  H         8.5832006997        6.1879487455        7.8577474753
  H         7.0574484726        5.3845611176        7.4447921622
      96
 i =       92, E =      -806.1488867389
 Pb        -0.4173218242       -0.2004495850       -0.1091174667
 Br         2.4966368514        0.0578135959        0.2958467931
 Br         0.1403232874        2.3285717993        1.0376069120
 Br        -1.1718841093       -1.1446765917        2.3979680387
  C         3.0222383590        2.4848888788        2.6671263882
  N         3.5583641893        2.6126018881        1.3012994076
  H         3.4328339694        3.5838270174        0.9980141976
  H         3.0201388887        1.9966596696        0.6657586940
  H         4.5437182727        2.3218014244        1.2112788245
  H         2.2916393030        3.2836987406        2.8097707727
  H         3.7933557042        2.5285831654        3.4328940445
  H         2.5043143069        1.5225262924        2.7248253980
 Pb         5.3796078071       -0.1469585597       -0.0613033214
 Br         8.1795907390       -0.5377801760       -0.7214257227
 Br         5.8452383195        2.3706750576       -1.2290801816
 Br         5.9102634816        0.8493507529        2.4776444517
  C         8.6144575454        2.1863364833        2.9362137084
  N         8.4850323076        1.9324431170        1.4731756493
  H         8.7642182863        2.7585636703        0.9142333110
  H         7.5169093232        1.6866619584        1.2009714053
  H         9.0906434311        1.1433393107        1.1670552830
  H         7.6291649021        2.2073832341        3.4085647610
  H         9.1184806577        3.1435944956        3.0779705704
  H         9.1987243698        1.3784177724        3.3789465673
 Pb        -0.3188792628        4.8534888903       -0.0693013221
 Br         2.5115498424        5.2536128681        0.2019204090
 Br        -0.9208134062        7.3487111239       -1.2484769828
 Br        -0.7407394496        5.9490156054        2.4262794568
  C         1.9672644195        7.2508899271        2.7819235226
  N         1.4774810565        7.7907744404        1.5021089825
  H         1.1361739730        8.7523918973        1.6976326702
  H         0.7270876686        7.2224248213        1.0528191703
  H         2.2352022239        7.8895635491        0.8122627731
  H         1.1638641578        7.2903638523        3.5169347272
  H         2.7608768313        7.9311381741        3.0878633741
  H         2.3791402919        6.2595726373        2.6130992907
 Pb         5.4053102268        4.9090468340       -0.0726322907
 Br         8.2831664977        4.4868953583       -0.2652569850
 Br         4.9273767781        7.4218857496        1.1002570280
 Br         6.0516307632        3.8786774655        2.4414793175
  C         7.8218966018        7.2897345809        2.9172357788
  N         8.0472145297        7.2151889705        1.4429585096
  H         7.8027879176        8.1012878440        0.9627278580
  H         7.4533985630        6.4725012990        1.0302115873
  H         9.0239087013        6.9882616703        1.2154925792
  H         7.3496222502        8.2381061231        3.1706016110
  H         8.7753746749        7.2067955342        3.4328913351
  H         7.2006349969        6.4576281295        3.2058550666
 Pb        -0.3241622765       -0.2058368927        4.8664766370
 Br         2.5048687725       -0.1321129971        4.2549638874
 Br         0.1494095731        2.3286385649        3.7272810028
 Br         0.3914354459        0.7444236315        7.3842959264
  C         2.8992269023        2.5340798265        7.9120440691
  N         2.7238349499        2.4193091774        6.4409815276
  H         2.5642085259        3.3405146226        5.9856337853
  H         1.9185340274        1.8048170002        6.1998837154
  H         3.5689985094        2.0042527133        6.0046386603
  H         1.9405976039        2.7382618886        8.3885526072
  H         3.5554074374        3.3756904045        8.1026648774
  H         3.3278455919        1.6089057733        8.2771016574
 Pb         5.3293655580       -0.2023215533        4.9607657199
 Br         8.2098198031       -0.2873430167        5.4165752223
 Br         5.8345102579        2.3430174433        6.1104637028
 Br         4.7724243216       -1.2382356782        7.4534088264
  C         8.7497998145        2.0503214303        7.6819217979
  N         9.2476626563        2.3062607985        6.3117405983
  H         9.1121145915        3.2922548495        6.0647082843
  H         8.7040776789        1.7254698167        5.6467396633
  H        10.2391267212        2.0486374181        6.1732312366
  H         8.1117389570        2.8897580645        7.9579615203
  H         9.5426593585        1.9664088875        8.4163206096
  H         8.1375398753        1.1468829983        7.6634897265
 Pb        -0.3078046344        4.8437780258        4.8946096994
 Br         2.5362962644        4.9229024138        4.5871669959
 Br        -0.8187455161        7.3652006836        6.0312636064
 Br         0.0813804756        3.7478937399        7.4125188662
  C         1.9989268637        7.5163977272        7.8122935262
  N         2.2576467539        7.6499962513        6.3525429912
  H         2.1558861821        8.6141690913        5.9988281286
  H         1.5886859674        7.0580343677        5.8281946998
  H         3.2038630615        7.3180438765        6.0978776878
  H         1.3603214630        8.3259289479        8.1228224390
  H         2.9414536388        7.5970610295        8.3489782774
  H         1.5263666093        6.5527232699        7.9947515721
 Pb         5.3686667298        4.8595574604        4.9575078174
 Br         8.2370656222        4.8370568668        5.0882473986
 Br         4.9113948809        7.3650739515        3.7666993175
 Br         4.5643243650        5.9136602468        7.4193067580
  C         7.5254878525        6.3157227967        7.6613923801
  N         7.3883042043        7.2638758378        6.5359617538
  H         7.5672469804        8.2332845367        6.8604362077
  H         6.4657682764        7.2746787515        6.0490109188
  H         8.1045249847        7.0393737100        5.8218905575
  H         7.0641178500        6.7837398633        8.5305061871
  H         8.5934064633        6.1636271965        7.8192321139
  H         7.0419701469        5.3642140991        7.4095873626
      96
 i =       93, E =      -806.1505020350
 Pb        -0.4244641564       -0.1971493158       -0.1193598603
 Br         2.4944560650        0.0540418229        0.2905258660
 Br         0.1433204384        2.3325943954        1.0334254430
 Br        -1.1635737079       -1.1456299574        2.3973094891
  C         3.0333633983        2.4848267289        2.6822754229
  N         3.5540131286        2.6129587717        1.3114875725
  H         3.4282550975        3.5853300278        1.0006903424
  H         3.0092026386        1.9963669519        0.6781983307
  H         4.5287065571        2.3105252129        1.2061374016
  H         2.2946561936        3.2847730075        2.8185402165
  H         3.8135919596        2.5537471629        3.4356164299
  H         2.5305370166        1.5193602582        2.7504024558
 Pb         5.3850795388       -0.1535837362       -0.0795196398
 Br         8.1772495944       -0.5308112981       -0.7248470405
 Br         5.8456704879        2.3575011470       -1.2311973516
 Br         5.9056103265        0.8479757266        2.4622391881
  C         8.6194831944        2.1987854634        2.9403265371
  N         8.4786718509        1.9394884101        1.4764357388
  H         8.7668680050        2.7666350250        0.9237474235
  H         7.5174149201        1.6939760803        1.1964424581
  H         9.0902936231        1.1534057475        1.1773485221
  H         7.6279544083        2.2370862176        3.4025352336
  H         9.1381260286        3.1388957756        3.0924861887
  H         9.1703210392        1.3883992259        3.3785116085
 Pb        -0.3246043993        4.8559133822       -0.0755028162
 Br         2.5152133481        5.2428461273        0.1904534010
 Br        -0.9235899811        7.3519186093       -1.2518723078
 Br        -0.7521441516        5.9469937331        2.4280889526
  C         1.9593327366        7.2389635086        2.7827983205
  N         1.4806651548        7.7868198813        1.5054646508
  H         1.1423089736        8.7480178937        1.7028193814
  H         0.7279516971        7.2191789914        1.0573372741
  H         2.2454641673        7.8754395514        0.8240610233
  H         1.1620983515        7.2845119434        3.5213520565
  H         2.7601341175        7.8986965506        3.1007251559
  H         2.3528370592        6.2404655393        2.6118312283
 Pb         5.4009164002        4.9047001717       -0.0778046839
 Br         8.2699552961        4.4975069451       -0.2669578522
 Br         4.9233136665        7.4225833907        1.0922090326
 Br         6.0447288993        3.8759504534        2.4349295938
  C         7.8321027687        7.2997003998        2.9258668071
  N         8.0359244463        7.2181848332        1.4444640748
  H         7.7987532984        8.1032680353        0.9692899891
  H         7.4351472712        6.4867832719        1.0329452674
  H         9.0189642884        6.9926264027        1.2160272736
  H         7.3580601845        8.2301797417        3.1843569387
  H         8.7886801479        7.2173949873        3.4332843306
  H         7.2080777660        6.4648986583        3.2131832064
 Pb        -0.3250193405       -0.2055009200        4.8693333245
 Br         2.5046950962       -0.1350475175        4.2627294995
 Br         0.1434827661        2.3224464547        3.7284155086
 Br         0.3882820307        0.7426785861        7.3798710989
  C         2.8968416209        2.5265793852        7.9219039047
  N         2.7270596506        2.4150339259        6.4463434482
  H         2.5695840084        3.3372454146        5.9893625742
  H         1.9177131236        1.8159229408        6.2071768449
  H         3.5676159991        1.9977315705        6.0069713809
  H         1.9399797932        2.7285249204        8.4000535869
  H         3.5559293647        3.3651355415        8.1198500296
  H         3.3280089259        1.5986251385        8.2790464988
 Pb         5.3344769857       -0.2108928330        4.9567415871
 Br         8.2100288022       -0.2871901159        5.4077505203
 Br         5.8392287890        2.3360550848        6.1026951848
 Br         4.7785986197       -1.2395819379        7.4468233887
  C         8.7560147410        2.0576854402        7.7013576043
  N         9.2460526168        2.3103632070        6.3260325053
  H         9.0996189934        3.2971198046        6.0717997266
  H         8.7023694935        1.7266737771        5.6626422523
  H        10.2299169062        2.0614784704        6.1694212527
  H         8.1261021619        2.9079284324        7.9704200067
  H         9.5556450320        1.9818806522        8.4287855480
  H         8.1502535589        1.1554442163        7.6816040137
 Pb        -0.3033306094        4.8427292945        4.8961274290
 Br         2.5261282770        4.9258659041        4.6021576548
 Br        -0.8184622748        7.3655427638        6.0369610942
 Br         0.0823068909        3.7513348164        7.4110326921
  C         1.9979558613        7.5067646582        7.8272846441
  N         2.2594865750        7.6422192761        6.3638459213
  H         2.1530608299        8.6085487469        6.0138062315
  H         1.5793807999        7.0671409573        5.8426619360
  H         3.2016192023        7.3189093106        6.0982831998
  H         1.3522626681        8.3144944337        8.1421266648
  H         2.9450391842        7.5989199068        8.3588258864
  H         1.5510730057        6.5395805227        7.9996172349
 Pb         5.3530215067        4.8580943513        4.9528227831
 Br         8.2342995126        4.8392919263        5.0876242424
 Br         4.9066282663        7.3556384182        3.7634948164
 Br         4.5676392660        5.9097216874        7.4263694167
  C         7.5210195891        6.3305912647        7.6731071327
  N         7.3758608108        7.2730256410        6.5411772420
  H         7.5549942735        8.2420122468        6.8606828740
  H         6.4590012414        7.2606442839        6.0581378491
  H         8.0890491530        7.0562867947        5.8256552392
  H         7.0576768160        6.8009615701        8.5332563649
  H         8.5978487013        6.1678812778        7.8218478436
  H         7.0480783406        5.3800884319        7.4237057370
      96
 i =       94, E =      -806.1508000595
 Pb        -0.4195573982       -0.2019761506       -0.1251750545
 Br         2.4932850864        0.0560265986        0.2943639215
 Br         0.1522983480        2.3309290161        1.0271433444
 Br        -1.1700812825       -1.1365247688        2.3859771954
  C         3.0493385064        2.4917188315        2.6941520436
  N         3.5539850781        2.6133937957        1.3143074601
  H         3.4282188870        3.5873952877        1.0058183217
  H         2.9981676930        1.9942265268        0.6891315473
  H         4.5258296125        2.3042147654        1.1961524222
  H         2.3002472013        3.2756585037        2.8327101790
  H         3.8413282331        2.5797018576        3.4389974681
  H         2.5757942948        1.5173983639        2.7745812926
 Pb         5.3714107561       -0.1599393001       -0.0851719264
 Br         8.1747967157       -0.5295044376       -0.7390948064
 Br         5.8611429861        2.3613237953       -1.2382996198
 Br         5.9136733802        0.8340934208        2.4485928846
  C         8.6224370155        2.2087946114        2.9391774209
  N         8.4945219357        1.9418091746        1.4738588781
  H         8.7876211006        2.7670802644        0.9267976509
  H         7.5291656087        1.7054195067        1.1912918672
  H         9.1055691458        1.1636409565        1.1799944797
  H         7.6346971237        2.2700773589        3.3977850736
  H         9.1630586790        3.1338932313        3.0917310514
  H         9.1660724614        1.3914271430        3.3786712497
 Pb        -0.3288594615        4.8612023451       -0.0844184691
 Br         2.5055016826        5.2316269936        0.1761575138
 Br        -0.9328633871        7.3510582577       -1.2564571683
 Br        -0.7735681612        5.9444194796        2.4184592900
  C         1.9433986707        7.2090399324        2.7764050714
  N         1.4715329902        7.7862922799        1.5095482408
  H         1.1299570987        8.7471014100        1.7239015729
  H         0.7171647452        7.2300414276        1.0568487645
  H         2.2432868768        7.8830624194        0.8312393881
  H         1.1560635327        7.2601830179        3.5244466905
  H         2.7506349839        7.8607035045        3.1113270430
  H         2.3088308790        6.2013882211        2.5924554199
 Pb         5.4001213298        4.9016679502       -0.0831294378
 Br         8.2665306215        4.5115086753       -0.2632532181
 Br         4.9067488500        7.4154597682        1.0806811339
 Br         6.0481575043        3.8764131870        2.4324573811
  C         7.8247975942        7.2959018481        2.9392626769
  N         8.0044403809        7.2301851991        1.4577710227
  H         7.7768433256        8.1162355325        0.9728882504
  H         7.4100447594        6.4981342071        1.0339946064
  H         8.9860292667        7.0062983385        1.2148366335
  H         7.3544595527        8.2407161517        3.1995884647
  H         8.7875733509        7.2192907309        3.4305761149
  H         7.2051593360        6.4593108916        3.2145413094
 Pb        -0.3255183628       -0.2143398940        4.8596826859
 Br         2.5012169697       -0.1471909191        4.2498111526
 Br         0.1547153757        2.3241816492        3.7215430414
 Br         0.3905857813        0.7320468885        7.3688913141
  C         2.9118964860        2.5156525156        7.9158350034
  N         2.7409077547        2.4059035836        6.4360056987
  H         2.5923727385        3.3288421412        5.9879082497
  H         1.9272263286        1.8201136064        6.1988145604
  H         3.5769273277        1.9799752648        5.9990627423
  H         1.9547624725        2.7111283244        8.3965885061
  H         3.5740847544        3.3422821716        8.1298521199
  H         3.3309627666        1.5825834349        8.2671984688
 Pb         5.3314630644       -0.2142041895        4.9333936795
 Br         8.2056539365       -0.2863775979        5.4019905052
 Br         5.8513638718        2.3323448423        6.0860394654
 Br         4.7747897394       -1.2325885395        7.4299003242
  C         8.7861247116        2.0771717926        7.7008786791
  N         9.2549110178        2.3209074100        6.3185995412
  H         9.0929244710        3.3074873773        6.0611667586
  H         8.7131424932        1.7240420986        5.6635267245
  H        10.2419135793        2.0893132604        6.1505284079
  H         8.1645106618        2.9278318147        7.9709784101
  H         9.5926390339        2.0026629689        8.4284793688
  H         8.1834857558        1.1722839941        7.6896889538
 Pb        -0.3187474474        4.8442656752        4.8883441503
 Br         2.5182410111        4.9299568132        4.6093863077
 Br        -0.8275811268        7.3626662721        6.0331742676
 Br         0.0973449253        3.7621508085        7.4005271386
  C         1.9974160985        7.5152365684        7.8264852167
  N         2.2395581146        7.6517976088        6.3607919291
  H         2.1394119717        8.6201465176        6.0184852294
  H         1.5490459573        7.0839617503        5.8447370687
  H         3.1877835235        7.3279628622        6.0946001507
  H         1.3415084225        8.3121157114        8.1455352398
  H         2.9410675057        7.6226721112        8.3615257916
  H         1.5610074114        6.5414129498        7.9999137535
 Pb         5.3526354805        4.8522539859        4.9506360921
 Br         8.2228349161        4.8404904227        5.0745370434
 Br         4.8954552823        7.3543469725        3.7571715892
 Br         4.5611406265        5.9055896211        7.4160028224
  C         7.5137269945        6.3300077088        7.6592153931
  N         7.3504705508        7.2885118189        6.5333101134
  H         7.5299039585        8.2560457391        6.8508385233
  H         6.4364785845        7.2508587018        6.0595144680
  H         8.0526606141        7.0739000583        5.8105170706
  H         7.0547306875        6.8012805094        8.5190615175
  H         8.5879160422        6.1673195700        7.8049447123
  H         7.0564080643        5.3783592560        7.4133199804
      96
 i =       95, E =      -806.1538779076
 Pb        -0.4279238863       -0.2055934812       -0.1361195467
 Br         2.4897615840        0.0540934035        0.3176693560
 Br         0.1704910893        2.3223105646        1.0160417710
 Br        -1.2111221072       -1.1311234679        2.3670310227
  C         3.0984963413        2.5028263189        2.7146544069
  N         3.5655090447        2.6066680573        1.3177775372
  H         3.4399752419        3.5795700986        1.0130658684
  H         2.9798338749        1.9982155963        0.7165526347
  H         4.5361436017        2.2941808574        1.1744144715
  H         2.3212765368        3.2547606202        2.8573508640
  H         3.9050968392        2.6358394418        3.4431958230
  H         2.6800600689        1.5065063114        2.8255787600
 Pb         5.3718958250       -0.1652144725       -0.1000160507
 Br         8.1743241654       -0.5255709935       -0.7712739596
 Br         5.8977570919        2.3533983950       -1.2534943594
 Br         5.9550007324        0.8199048972        2.4260052646
  C         8.6418408532        2.2127775947        2.9379396278
  N         8.5384815504        1.9395545739        1.4754825027
  H         8.8470428548        2.7560356713        0.9142200332
  H         7.5743833168        1.7068480470        1.1803023480
  H         9.1408362121        1.1530559689        1.1914905257
  H         7.6569280645        2.3205708584        3.3817734874
  H         9.2232192507        3.1170039060        3.0842469634
  H         9.1542495322        1.3833948879        3.3874863150
 Pb        -0.3326999553        4.8495191712       -0.0979952716
 Br         2.4985452342        5.2081632633        0.1539478028
 Br        -0.9534565314        7.3328666766       -1.2716159538
 Br        -0.8272129910        5.9327488295        2.3959790316
  C         1.9035825789        7.1394480012        2.7669564412
  N         1.4345062321        7.7687781150        1.5208595695
  H         1.0997254110        8.7207042717        1.7678848145
  H         0.6900278924        7.2341960909        1.0397760772
  H         2.2143465939        7.8989163978        0.8482122396
  H         1.1233723233        7.1970331922        3.5199830289
  H         2.7378771801        7.7564366693        3.1225125619
  H         2.2145804743        6.1193361291        2.5451008123
 Pb         5.3977798591        4.8921907086       -0.0943502815
 Br         8.2657813103        4.5226705603       -0.2551602922
 Br         4.8639453606        7.3983828001        1.0682296566
 Br         6.0640392403        3.8693363374        2.4192963093
  C         7.8033976130        7.2966409398        2.9535814615
  N         7.9536952727        7.2451782561        1.4656271308
  H         7.7189357007        8.1303211449        0.9900287732
  H         7.3528995553        6.5095071758        1.0471257707
  H         8.9280221063        7.0130936470        1.1992205956
  H         7.3435831789        8.2256867180        3.2400835373
  H         8.7853701575        7.1974754493        3.4239433200
  H         7.1947872881        6.4566280104        3.2350402220
 Pb        -0.3283420102       -0.2238208884        4.8341705017
 Br         2.4956215999       -0.1898346420        4.1956455594
 Br         0.1924008018        2.3174908889        3.6977665452
 Br         0.4140239082        0.7159976315        7.3392211833
  C         2.9456139031        2.4784848656        7.9017963885
  N         2.7838488927        2.3903876330        6.4221524389
  H         2.6507576886        3.3153236610        5.9713585665
  H         1.9679908060        1.8088985675        6.1788673180
  H         3.6079316299        1.9432344642        5.9853956196
  H         1.9842242644        2.6820644428        8.3733790411
  H         3.6177111053        3.2996492334        8.1356014269
  H         3.3384637058        1.5366473620        8.2477642937
 Pb         5.3237815432       -0.2185189077        4.8999556437
 Br         8.2053096993       -0.2677995279        5.4083248130
 Br         5.8742340662        2.3230331485        6.0655787593
 Br         4.7374513708       -1.2209354183        7.3963035140
  C         8.8602064587        2.1104801729        7.6922861762
  N         9.2899010964        2.3333868078        6.2945846946
  H         9.0897911901        3.3129686392        6.0306925352
  H         8.7492982897        1.7094111808        5.6654740180
  H        10.2900284979        2.1414455381        6.1100742406
  H         8.2573998284        2.9654482993        7.9718470397
  H         9.6797602482        2.0391450336        8.4121287607
  H         8.2623437540        1.2058367652        7.7081470288
 Pb        -0.3306118977        4.8374876788        4.8629746186
 Br         2.5098646229        4.9308612785        4.6174707703
 Br        -0.8713069086        7.3436385358        6.0087573576
 Br         0.1446001217        3.7613473968        7.3662523303
  C         1.9941987206        7.5246497109        7.8215565467
  N         2.1931142035        7.6643845228        6.3541325813
  H         2.1027444248        8.6333281819        6.0153148187
  H         1.4866916916        7.0983743345        5.8466884829
  H         3.1382705549        7.3309930098        6.0697605014
  H         1.3130819067        8.2942132823        8.1430389554
  H         2.9359599168        7.6757101748        8.3507717555
  H         1.5830163159        6.5371425605        8.0090257611
 Pb         5.3529989871        4.8349729548        4.9377718926
 Br         8.2186014001        4.8285755525        5.0471276499
 Br         4.8826715564        7.3346898649        3.7322060391
 Br         4.5385142643        5.8991502811        7.3925663704
  C         7.5066168220        6.3127651339        7.6223993364
  N         7.3040354335        7.2753863891        6.5053504473
  H         7.4671890674        8.2405281337        6.8322570276
  H         6.3739074968        7.2273570382        6.0539630894
  H         7.9913042596        7.0879679479        5.7619679067
  H         7.0620317451        6.7740158120        8.4951086373
  H         8.5782730626        6.1567258382        7.7521826041
  H         7.0503238256        5.3582241280        7.3765916131
      96
 i =       96, E =      -806.1590934518
 Pb        -0.4306367251       -0.2071242570       -0.1555498000
 Br         2.4910167709        0.0359908838        0.3436225380
 Br         0.2094304033        2.3131043409        1.0070069793
 Br        -1.2732743245       -1.1261605237        2.3429813378
  C         3.1777667973        2.5106952246        2.7439843911
  N         3.5865143319        2.6002115861        1.3282608991
  H         3.4568121956        3.5720178504        1.0251515029
  H         2.9609899929        1.9931899168        0.7603990506
  H         4.5470012896        2.2732476984        1.1391533549
  H         2.3674022762        3.2233487247        2.8939815890
  H         4.0009727725        2.7104696875        3.4469147491
  H         2.8296204258        1.4877554562        2.9078520458
 Pb         5.3784352801       -0.1766765865       -0.1238229809
 Br         8.1844968301       -0.5118376844       -0.8165504153
 Br         5.9560372743        2.3343828925       -1.2784506136
 Br         6.0204420230        0.7965692635        2.3919027852
  C         8.6931320949        2.2312591175        2.9266697976
  N         8.6134189490        1.9452006625        1.4662466836
  H         8.9379396723        2.7476140043        0.9047861454
  H         7.6427167853        1.7248889154        1.1629160774
  H         9.2002169549        1.1373198801        1.2007216123
  H         7.7026440503        2.3880172990        3.3523650068
  H         9.3214803555        3.1084452278        3.0759070660
  H         9.1549603858        1.3844156834        3.4064556367
 Pb        -0.3404129828        4.8283044106       -0.1161986143
 Br         2.4942265694        5.1727343198        0.1305665042
 Br        -0.9911895107        7.3026425292       -1.2891471910
 Br        -0.9164755371        5.9051348024        2.3610911390
  C         1.8309361069        7.0312605547        2.7600667589
  N         1.3840428398        7.7385378083        1.5468338854
  H         1.0567196686        8.6813566140        1.8380886337
  H         0.6514586123        7.2316643026        1.0215454395
  H         2.1725047019        7.8933283038        0.8886656096
  H         1.0604622248        7.0913543194        3.5223344029
  H         2.7172223624        7.5711934205        3.1387957109
  H         2.0685499856        5.9945494947        2.4798436430
 Pb         5.3990219392        4.8693489210       -0.1163502213
 Br         8.2697602282        4.5309243790       -0.2509549336
 Br         4.8086187547        7.3612101735        1.0476191541
 Br         6.0912556976        3.8532905425        2.3907493243
  C         7.7800224072        7.2704563241        2.9682197727
  N         7.8906109167        7.2625800908        1.4807153318
  H         7.6314193688        8.1484190199        1.0150846251
  H         7.2730501316        6.5313117653        1.0763913496
  H         8.8469936957        7.0154719639        1.1755579657
  H         7.3473651252        8.2247986899        3.2910734210
  H         8.7700097696        7.1720164967        3.4086399221
  H         7.1761370970        6.4261897936        3.2683213495
 Pb        -0.3401030352       -0.2281587269        4.8014325789
 Br         2.4932560225       -0.2561532045        4.1124729749
 Br         0.2385676168        2.3052142321        3.6632393082
 Br         0.4532405135        0.6971029021        7.2995072228
  C         2.9971890775        2.4322569490        7.8788180029
  N         2.8377110007        2.3575075022        6.3958930259
  H         2.7419112110        3.2847766321        5.9506457084
  H         2.0087470725        1.7870950162        6.1568415266
  H         3.6506076563        1.8798404138        5.9663732020
  H         2.0311166364        2.6281349030        8.3454662423
  H         3.6828013497        3.2188031696        8.1455582278
  H         3.3740748442        1.4768719885        8.2214391332
 Pb         5.3297771642       -0.2279278906        4.8524774505
 Br         8.2129279919       -0.2405346326        5.4131334974
 Br         5.9165468843        2.3000721247        6.0348007829
 Br         4.6892772063       -1.2122161332        7.3468259506
  C         8.9834612415        2.1568579839        7.6865573204
  N         9.3641534352        2.3448493877        6.2670507418
  H         9.0965206131        3.3118550090        5.9935045519
  H         8.8219461236        1.6845047902        5.6771795398
  H        10.3659089961        2.2063735748        6.0412031731
  H         8.4060377815        3.0266657328        7.9701944417
  H         9.8247556039        2.1006559433        8.3842862128
  H         8.3838391856        1.2507235982        7.7500415144
 Pb        -0.3344128307        4.8244547721        4.8240040295
 Br         2.5025641935        4.9259510608        4.6274234625
 Br        -0.9391417080        7.3178446714        5.9746113408
 Br         0.2270950366        3.7544486865        7.3212855119
  C         1.9711020177        7.5258725995        7.8266836734
  N         2.1401963315        7.6624795593        6.3553891183
  H         2.0548235286        8.6354538200        6.0211072279
  H         1.4089116644        7.1174068494        5.8579559419
  H         3.0695810880        7.3237925762        6.0367615970
  H         1.2631083904        8.2681901449        8.1556199567
  H         2.9179092967        7.7294529429        8.3331491665
  H         1.6090178397        6.5259305748        8.0250610740
 Pb         5.3533859315        4.8025201085        4.9107713122
 Br         8.2237442651        4.8096947103        5.0212264440
 Br         4.8571655218        7.2899394563        3.6919995590
 Br         4.4986004791        5.8751697238        7.3555519764
  C         7.4870316241        6.2843656389        7.5716081591
  N         7.2454575053        7.2505046426        6.4690544013
  H         7.3766937725        8.2147427699        6.8160013760
  H         6.2808872088        7.1932793071        6.0611503428
  H         7.9010829586        7.0951164826        5.6890475491
  H         7.0691955062        6.7314802231        8.4739516057
  H         8.5633352425        6.1337389814        7.6718100226
  H         7.0353556574        5.3248379895        7.3285485780
      96
 i =       97, E =      -806.1622802645
 Pb        -0.4205791120       -0.2004056088       -0.1525726833
 Br         2.5040195180        0.0107539620        0.3156278074
 Br         0.2301834619        2.3118037296        1.0089686227
 Br        -1.2603563765       -1.1214329068        2.3404541321
  C         3.1976501880        2.4980331581        2.7597939042
  N         3.5845982623        2.5792918378        1.3386981171
  H         3.4495704676        3.5514856086        1.0331601506
  H         2.9381675370        1.9726502260        0.7905191335
  H         4.5350751450        2.2401299754        1.1230336457
  H         2.3947753937        3.2046602898        2.9201579601
  H         4.0290251081        2.7102641118        3.4425899074
  H         2.8657292531        1.4804198626        2.9474831304
 Pb         5.3931804391       -0.1826863458       -0.1322343176
 Br         8.2054291444       -0.4928558855       -0.8060650873
 Br         5.9628341301        2.3249022681       -1.2950987265
 Br         6.0336764441        0.7857834698        2.3813488213
  C         8.7133760390        2.2520922233        2.9236769847
  N         8.6217286508        1.9708538612        1.4656383474
  H         8.9593678748        2.7755897784        0.9053286721
  H         7.6521142918        1.7616788337        1.1570346468
  H         9.2030839195        1.1631989232        1.1989760890
  H         7.7239580643        2.4284173084        3.3422126137
  H         9.3535129872        3.1274592710        3.0760238970
  H         9.1609257511        1.3939133774        3.4148670383
 Pb        -0.3397822086        4.8163887419       -0.1199454105
 Br         2.5004002941        5.1520250813        0.1298207332
 Br        -0.9997735832        7.2863834434       -1.2948135489
 Br        -0.9392288602        5.8866164387        2.3571188537
  C         1.8018694517        6.9872160321        2.7745283137
  N         1.3956148287        7.7139205479        1.5710917152
  H         1.0915812859        8.6616705589        1.8454209075
  H         0.6548151999        7.2307717337        1.0298101689
  H         2.1852795333        7.8264758453        0.9280132879
  H         1.0352782178        7.0656976023        3.5328093632
  H         2.7121987765        7.4873685573        3.1502388892
  H         2.0068192056        5.9487560379        2.4924092464
 Pb         5.4078587835        4.8502589240       -0.1362717738
 Br         8.2838396620        4.5327421933       -0.2629570544
 Br         4.8229448737        7.3335118313        1.0354697289
 Br         6.0969286375        3.8391435219        2.3727965539
  C         7.7992256480        7.2706282038        2.9676930352
  N         7.8978801862        7.2532029734        1.4752381811
  H         7.6370304210        8.1431562386        1.0355098703
  H         7.2614236727        6.5313951373        1.0880093041
  H         8.8544770771        6.9981268309        1.1659058882
  H         7.3587204207        8.1941461649        3.2964727058
  H         8.7873929123        7.1725125950        3.4080885385
  H         7.1930815643        6.4238887561        3.2819991740
 Pb        -0.3370412439       -0.2218167670        4.7947012378
 Br         2.5023533187       -0.2706339390        4.1171896272
 Br         0.2296153420        2.3064751764        3.6583655114
 Br         0.4506217029        0.7065473823        7.3036500728
  C         3.0032499122        2.4059538550        7.8818909621
  N         2.8407978720        2.3341382178        6.4027075411
  H         2.7557259589        3.2653877068        5.9522186332
  H         1.9960217454        1.7866427743        6.1686158016
  H         3.6405168779        1.8515718763        5.9624831904
  H         2.0414799257        2.5891113085        8.3533960623
  H         3.6862560478        3.2028432350        8.1466075957
  H         3.3999571120        1.4527149134        8.2031788706
 Pb         5.3457543284       -0.2321997311        4.8416338411
 Br         8.2327022518       -0.2374214700        5.3931658460
 Br         5.9396466336        2.2859710946        6.0205906367
 Br         4.7102215717       -1.2157647152        7.3363486923
  C         9.0223997278        2.1706069530        7.6972997516
  N         9.3794184380        2.3375362845        6.2732346026
  H         9.1115783343        3.2977209916        6.0040040880
  H         8.8278729324        1.6732297928        5.6993652845
  H        10.3734078199        2.1989366080        6.0284944397
  H         8.4499741680        3.0458174816        7.9745526366
  H         9.8732514483        2.1270896946        8.3834880743
  H         8.4204420211        1.2620991736        7.7927235251
 Pb        -0.3318517005        4.8202404072        4.8258842526
 Br         2.5129350812        4.9103070384        4.6261179956
 Br        -0.9364904453        7.3063800129        5.9781115485
 Br         0.2507960889        3.7565737437        7.3242051675
  C         1.9758330193        7.4930142521        7.8343622416
  N         2.1478389402        7.6442013162        6.3698280274
  H         2.0671907044        8.6222881918        6.0553037152
  H         1.4168139479        7.1013136868        5.8701265778
  H         3.0738842317        7.2971957289        6.0540135700
  H         1.2668494246        8.2200866598        8.1789258495
  H         2.9143646994        7.6902781097        8.3438669603
  H         1.6094287652        6.4920423297        8.0380967058
 Pb         5.3739516889        4.7868433149        4.9003820614
 Br         8.2418889360        4.8059267150        5.0407567445
 Br         4.8524029100        7.2661706014        3.6803019578
 Br         4.5057267065        5.8424297007        7.3434371485
  C         7.4873759407        6.2902244093        7.5764423634
  N         7.2321199238        7.2481459144        6.4736854723
  H         7.3675284606        8.2177612476        6.8099827273
  H         6.2679386396        7.1759770845        6.0733032992
  H         7.8778450208        7.0852617125        5.6920153546
  H         7.0682108610        6.7412114438        8.4760099818
  H         8.5573920136        6.1523878690        7.6772183257
  H         7.0326733116        5.3235178820        7.3352758192
      96
 i =       98, E =      -806.1659799361
 Pb        -0.4279541591       -0.1962265550       -0.1553141408
 Br         2.5114914136        0.0002041336        0.3291953999
 Br         0.2585204988        2.3068578788        1.0162271983
 Br        -1.2791103061       -1.1146168073        2.3322189473
  C         3.2478422837        2.4902117084        2.7605452271
  N         3.6153038096        2.5759803964        1.3450987906
  H         3.4697872734        3.5533337496        1.0376823871
  H         2.9653473544        1.9813407454        0.8008686972
  H         4.5574045645        2.2440131614        1.1065378650
  H         2.4563412565        3.2143541466        2.9232285056
  H         4.0713870174        2.6987081858        3.4274181162
  H         2.9146757231        1.4852560022        2.9449809818
 Pb         5.4171875173       -0.1763226727       -0.1373906715
 Br         8.2159427545       -0.4866804602       -0.8160422300
 Br         5.9894433773        2.3199640736       -1.3103120215
 Br         6.0733036548        0.7958662657        2.3736942806
  C         8.7402069277        2.2660438843        2.9123305692
  N         8.6332133846        1.9645874158        1.4521474875
  H         8.9793985539        2.7686163813        0.8957211810
  H         7.6616431115        1.7709207943        1.1466637084
  H         9.2044437768        1.1437591446        1.1881337452
  H         7.7595940461        2.4340054222        3.3300782705
  H         9.3634721424        3.1305571382        3.0615541550
  H         9.1871337778        1.4061328461        3.4088391229
 Pb        -0.3326973840        4.8035880214       -0.1169917388
 Br         2.5187694056        5.1485168566        0.1295927591
 Br        -1.0223607495        7.2740106958       -1.3012154759
 Br        -0.9884260552        5.8779276214        2.3480028956
  C         1.7514117962        6.9342288786        2.7758830380
  N         1.3758121877        7.6884243486        1.5890777789
  H         1.0603197389        8.6414026568        1.8765483311
  H         0.6359190852        7.2178380630        1.0233986291
  H         2.1783140851        7.8227772591        0.9520996806
  H         1.0013652817        7.0480480727        3.5396850859
  H         2.6723464630        7.3916970338        3.1457983732
  H         1.9132422400        5.9031363767        2.4927947303
 Pb         5.4189106789        4.8481140421       -0.1523568821
 Br         8.2975326960        4.5282740804       -0.2636175272
 Br         4.8162370532        7.3258364934        1.0350656624
 Br         6.1392788057        3.8370878943        2.3443137288
  C         7.7930913380        7.2680233130        2.9685103678
  N         7.8839168800        7.2415093354        1.4695608539
  H         7.6124384882        8.1433708408        1.0413086782
  H         7.2408797794        6.5309778133        1.0873456814
  H         8.8353232123        7.0013916813        1.1315333978
  H         7.3505538273        8.1928609630        3.2922044905
  H         8.7878756750        7.1695974407        3.3932278817
  H         7.2079897738        6.4335574688        3.2648730733
 Pb        -0.3264804452       -0.2095008891        4.7758208863
 Br         2.5063448541       -0.2785115970        4.0868286987
 Br         0.2507787511        2.3122609938        3.6411730612
 Br         0.4760565396        0.7087925586        7.2800484810
  C         3.0159472630        2.3918855968        7.8528982319
  N         2.8762724229        2.3084334611        6.3797780796
  H         2.7932722763        3.2428337930        5.9309732398
  H         2.0122080467        1.7734928945        6.1520872222
  H         3.6682119037        1.8115097009        5.9424266705
  H         2.0624471029        2.5670684918        8.3344105519
  H         3.6890522914        3.2009449375        8.1098786274
  H         3.4353017348        1.4409804813        8.1848811888
 Pb         5.3540836849       -0.2309818073        4.8358899742
 Br         8.2506080372       -0.2439492506        5.3921020496
 Br         5.9762536386        2.2803384556        6.0018011040
 Br         4.6923989686       -1.2115511651        7.3161472617
  C         9.0722198547        2.1758903424        7.6853215966
  N         9.4112174076        2.3292706456        6.2671614934
  H         9.1437512133        3.2838119589        5.9900730246
  H         8.8691592744        1.6473669128        5.6969669594
  H        10.4014155646        2.1889747680        6.0192846479
  H         8.4992557003        3.0566337698        7.9598137537
  H         9.9269907857        2.1328795945        8.3599690351
  H         8.4817032917        1.2693226155        7.7994972948
 Pb        -0.3070275235        4.8282547956        4.8117318425
 Br         2.5320885421        4.8895973232        4.5957585491
 Br        -0.9512400090        7.3081846100        5.9721885874
 Br         0.2999392592        3.7650513399        7.3001596731
  C         1.9605440845        7.4834812192        7.8209720248
  N         2.1325303653        7.6336676100        6.3628867240
  H         2.0714857923        8.6156417417        6.0498415215
  H         1.4067259818        7.0851869820        5.8642805663
  H         3.0537848158        7.2640899604        6.0601007026
  H         1.2602023976        8.2147643633        8.1704573516
  H         2.8941376881        7.6659928280        8.3328766028
  H         1.5751099379        6.4852964109        8.0400207995
 Pb         5.3860550402        4.7808556124        4.8752715753
 Br         8.2737168447        4.8036544416        5.0565208378
 Br         4.8322164200        7.2528992857        3.6600485210
 Br         4.4809547044        5.8274437852        7.3137103485
  C         7.4519072148        6.2677109593        7.5625626243
  N         7.1955524770        7.2288321907        6.4681942201
  H         7.3609268879        8.2045986204        6.7895177975
  H         6.2490191146        7.1601841681        6.0599036098
  H         7.8292994918        7.0504646245        5.6832415034
  H         7.0494699178        6.7356454403        8.4531767257
  H         8.5230421486        6.1045288827        7.6418098278
  H         6.9773845349        5.3016932025        7.3193721940
      96
 i =       99, E =      -806.1721510896
 Pb        -0.4218046050       -0.1949726937       -0.1624291128
 Br         2.5226226736       -0.0215371786        0.3271512895
 Br         0.2989970215        2.2952605143        1.0083747649
 Br        -1.3101044973       -1.1043694375        2.3112849785
  C         3.3482942873        2.4726566885        2.7883933442
  N         3.6386344842        2.5538342480        1.3601968992
  H         3.4849366343        3.5312568316        1.0512377757
  H         2.9512727302        1.9579981114        0.8523895838
  H         4.5634720987        2.2047258879        1.0640090856
  H         2.5393076559        3.1868688214        2.9634720803
  H         4.1746359731        2.7122859597        3.4338532382
  H         3.0385491422        1.4558229194        3.0170906689
 Pb         5.4332768240       -0.1725073859       -0.1436300888
 Br         8.2359328278       -0.4694949508       -0.8320715297
 Br         6.0537562972        2.3176332473       -1.3256668087
 Br         6.1425806321        0.7910353752        2.3527761708
  C         8.7874851185        2.2880681706        2.9049410441
  N         8.6835633814        1.9789617975        1.4426926131
  H         9.0485398362        2.7750637091        0.8869884880
  H         7.7120992092        1.8083368028        1.1273987466
  H         9.2353170530        1.1396104157        1.1844757800
  H         7.8094874076        2.5033087863        3.3039318391
  H         9.4318001360        3.1424732749        3.0447378271
  H         9.1872431854        1.4076517452        3.3998240646
 Pb        -0.3269798377        4.7844343012       -0.1290224592
 Br         2.5305998332        5.1105319593        0.1231072671
 Br        -1.0480676511        7.2508346556       -1.3147908559
 Br        -1.0718890309        5.8517653060        2.3186380151
  C         1.6577992862        6.8199104168        2.7779072431
  N         1.3372608903        7.6533836746        1.6172646880
  H         1.0662088098        8.6096890794        1.9280138553
  H         0.5949019368        7.2315347186        0.9996152454
  H         2.1594113784        7.7957455188        1.0122494530
  H         0.9342048467        7.0036681264        3.5564626262
  H         2.6244311026        7.1731947396        3.1635151515
  H         1.7029181530        5.7814398509        2.4660010560
 Pb         5.4299031690        4.8403161558       -0.1806030695
 Br         8.3150201759        4.5523408498       -0.2745808074
 Br         4.7787053682        7.3063039154        1.0141165411
 Br         6.1824103221        3.8366023762        2.3092583034
  C         7.7900355034        7.2640197328        2.9741912620
  N         7.8281503819        7.2490071484        1.4704229456
  H         7.5572252847        8.1654221842        1.0747766448
  H         7.1727884692        6.5416431242        1.0949156125
  H         8.7762737422        7.0149747089        1.1019308228
  H         7.3413971597        8.1799651589        3.3103819847
  H         8.7845593473        7.1703095734        3.3841305004
  H         7.1956636907        6.4259380410        3.2813154732
 Pb        -0.3216176454       -0.2087305876        4.7415956014
 Br         2.5029934636       -0.3242638656        4.0348239457
 Br         0.2941076028        2.3112296170        3.6164504740
 Br         0.4996854644        0.7015714585        7.2436056438
  C         3.0652184253        2.3294346001        7.8231637457
  N         2.9203727918        2.2544320419        6.3512184258
  H         2.8774301157        3.1988048124        5.9059150599
  H         2.0419132031        1.7566619774        6.1040997831
  H         3.6965270462        1.7297323957        5.9117899115
  H         2.1030638313        2.4953191885        8.2957510291
  H         3.7314736912        3.1503486986        8.0843913216
  H         3.4700015785        1.3785867533        8.1472150750
 Pb         5.3631200568       -0.2274723111        4.8043655607
 Br         8.2678270607       -0.2346882522        5.3860606240
 Br         6.0288452891        2.2725702624        5.9687156055
 Br         4.6585763945       -1.1945337162        7.2802977044
  C         9.1871722749        2.2182136544        7.6849945628
  N         9.4767349650        2.3264523665        6.2485872631
  H         9.1695128607        3.2668499802        5.9309590582
  H         8.9284598607        1.6128221488        5.7164356436
  H        10.4609397572        2.2054318971        5.9699489896
  H         8.6200397455        3.1040373644        7.9568291628
  H        10.0648991170        2.1861927477        8.3301188714
  H         8.6202576299        1.3116369484        7.8476579263
 Pb        -0.2957369439        4.8269173383        4.7756354690
 Br         2.5609639459        4.8612027070        4.5780758100
 Br        -0.9881031176        7.2922589372        5.9435852343
 Br         0.3872741942        3.7815407587        7.2539704122
  C         1.9348428159        7.4609982236        7.8285385430
  N         2.0905161221        7.6186215565        6.3679836950
  H         2.0495051530        8.6087240894        6.0542253142
  H         1.3569192613        7.0990362229        5.8644776756
  H         2.9995711704        7.2455251296        6.0462345336
  H         1.2220874509        8.1932876747        8.1807896825
  H         2.8860223847        7.6561515306        8.3139856648
  H         1.5778136881        6.4597462501        8.0373866066
 Pb         5.4206107104        4.7636823838        4.8442832908
 Br         8.3114059313        4.8072391196        5.0465509446
 Br         4.8088521741        7.2324955253        3.6287326915
 Br         4.4536714560        5.8085681310        7.2641956072
  C         7.4033268828        6.2578881402        7.5230421040
  N         7.1209959092        7.2109760442        6.4356678297
  H         7.3002524084        8.1950069694        6.7414269631
  H         6.1700158876        7.1365016156        6.0491484683
  H         7.7324544818        7.0344390396        5.6316969825
  H         7.0214390597        6.7283839203        8.4195303437
  H         8.4864819404        6.0911141292        7.5709188579
  H         6.9514350266        5.2819532098        7.2883159954
      96
 i =      100, E =      -806.1756706452
 Pb        -0.4114937830       -0.1873404354       -0.1666327962
 Br         2.5387670602       -0.0427169940        0.3165104637
 Br         0.3373471449        2.2930752935        1.0000260419
 Br        -1.3258183580       -1.0995207541        2.3006605119
  C         3.4245587651        2.4495925513        2.8230694772
  N         3.6572883957        2.5271041390        1.3766772857
  H         3.4942146533        3.5046019578        1.0723078056
  H         2.9356085766        1.9301217554        0.9034762391
  H         4.5647975699        2.1685873597        1.0216235895
  H         2.6119785529        3.1512621153        3.0210894642
  H         4.2633890818        2.7073585296        3.4464760457
  H         3.1381706634        1.4326242495        3.0757333652
 Pb         5.4539650213       -0.1781517036       -0.1562225210
 Br         8.2619628363       -0.4518467626       -0.8394821697
 Br         6.1103482555        2.3069901263       -1.3334563684
 Br         6.1894837142        0.7745366017        2.3345372408
  C         8.8360504561        2.3142922601        2.8975446862
  N         8.7359082350        2.0127091617        1.4352567108
  H         9.1152614358        2.8014120795        0.8799545079
  H         7.7585490349        1.8674000998        1.1205070027
  H         9.2620042827        1.1597979619        1.1708632382
  H         7.8577832133        2.5636079449        3.2876811292
  H         9.4964433015        3.1629797253        3.0310945594
  H         9.2052250875        1.4224705920        3.3840856344
 Pb        -0.3218160286        4.7750119973       -0.1411048696
 Br         2.5417409347        5.0715821269        0.1322411267
 Br        -1.0728693598        7.2393355632       -1.3203894076
 Br        -1.1545308974        5.8169462816        2.2989459854
  C         1.5684659793        6.7243048735        2.7909704279
  N         1.3197197432        7.6179615525        1.6462962926
  H         1.0831702147        8.5861492681        1.9814158535
  H         0.5612203295        7.2599208018        0.9946661245
  H         2.1643448674        7.7503715149        1.0705553986
  H         0.8723147021        6.9761864906        3.5909110128
  H         2.5866353338        6.9588186125        3.1857603889
  H         1.4963653531        5.6799578626        2.4483837579
 Pb         5.4377571360        4.8241550366       -0.2006113806
 Br         8.3314464542        4.5813225565       -0.2982514618
 Br         4.7495538220        7.2826205004        0.9905501617
 Br         6.2199367637        3.8433776962        2.2874682277
  C         7.7728625397        7.2596934377        2.9791763180
  N         7.7885234944        7.2647477320        1.4777755244
  H         7.5146991246        8.1934386959        1.1051339913
  H         7.1238032069        6.5635903020        1.1019151386
  H         8.7246791381        7.0286773693        1.0863888750
  H         7.3228496703        8.1743286302        3.3284831547
  H         8.7748723268        7.1659198125        3.3741488415
  H         7.1924324232        6.4146419115        3.2926537269
 Pb        -0.3200743312       -0.2112279091        4.7237747826
 Br         2.5025551820       -0.3665745175        4.0069731447
 Br         0.3297476595        2.3058219122        3.6004441314
 Br         0.5123433804        0.6921660048        7.2253999206
  C         3.1123675840        2.2686701876        7.8033525191
  N         2.9535405707        2.2026609716        6.3305348837
  H         2.9547856126        3.1539710139        5.8928561368
  H         2.0582261450        1.7455846839        6.0738067573
  H         3.7093482500        1.6463673637        5.8850927631
  H         2.1449614711        2.4213538525        8.2733797395
  H         3.7659673235        3.0990395345        8.0672389373
  H         3.5195362216        1.3200691684        8.1255550307
 Pb         5.3791782974       -0.2285089262        4.7786066739
 Br         8.2859269546       -0.2289352961        5.3763695734
 Br         6.0752963212        2.2614495099        5.9417626094
 Br         4.6469867532       -1.1790956223        7.2600252180
  C         9.2936621993        2.2566077321        7.6963077814
  N         9.5443325170        2.3222256939        6.2407718674
  H         9.2027297616        3.2468212798        5.8939858472
  H         8.9788936922        1.5903567854        5.7529535174
  H        10.5190849009        2.2140891390        5.9292202004
  H         8.7289295366        3.1445564901        7.9591134685
  H        10.1894717334        2.2464714155        8.3181927259
  H         8.7464169740        1.3470216433        7.9085935054
 Pb        -0.2852073881        4.8205920297        4.7528690737
 Br         2.5873262280        4.8307244876        4.5729404080
 Br        -1.0146199079        7.2772292602        5.9271863289
 Br         0.4692142229        3.8047313000        7.2276551555
  C         1.9085630297        7.4413187541        7.8456968783
  N         2.0639285645        7.6097173277        6.3828347773
  H         2.0400170623        8.6057941989        6.0814042190
  H         1.3239212840        7.1112944029        5.8729064437
  H         2.9657561849        7.2275270154        6.0574481711
  H         1.1957325726        8.1640552127        8.2093102510
  H         2.8695842347        7.6247552310        8.3179725379
  H         1.5625729691        6.4416849554        8.0422326862
 Pb         5.4506950191        4.7455843608        4.8229330723
 Br         8.3464370806        4.8160880570        5.0491199120
 Br         4.7920447585        7.2122836059        3.6088812601
 Br         4.4233860219        5.7780799303        7.2350045341
  C         7.3654767056        6.2609398921        7.4969959981
  N         7.0605921424        7.2018015535        6.4105234319
  H         7.2470539471        8.1915082297        6.7127782212
  H         6.0834960251        7.1367855489        6.0636759192
  H         7.6497218630        7.0181462040        5.5897633036
  H         6.9985662553        6.7276162166        8.4079332545
  H         8.4475844600        6.1020357149        7.5362084223
  H         6.9300545793        5.2740767168        7.2728728015
      96
 i =      101, E =      -806.1781774651
 Pb        -0.3986614857       -0.1785359317       -0.1485231671
 Br         2.5436913319       -0.0379309006        0.3043131262
 Br         0.3178874425        2.3080696218        0.9969680043
 Br        -1.2906768895       -1.1084736683        2.3182068955
  C         3.3994786510        2.4186822208        2.8160542441
  N         3.6542325302        2.5140953940        1.3726990776
  H         3.4922019470        3.4897334657        1.0808042276
  H         2.9500774988        1.9131256637        0.8929222733
  H         4.5635441832        2.1726207517        1.0248513675
  H         2.6188800575        3.1465430488        3.0328387827
  H         4.2373736023        2.6280851734        3.4568425079
  H         3.0505189839        1.4249584167        3.0277355605
 Pb         5.4490480645       -0.1727094249       -0.1417627613
 Br         8.2649391716       -0.4546284284       -0.8143820744
 Br         6.0892403717        2.3186060660       -1.3157790192
 Br         6.1553777161        0.7809106613        2.3581749626
  C         8.8254509333        2.3107446194        2.8965399919
  N         8.7177695872        2.0417144958        1.4363755105
  H         9.0798420032        2.8327390933        0.8813666307
  H         7.7336917219        1.8961007106        1.1431377125
  H         9.2334407371        1.1921156831        1.1458587101
  H         7.8464110939        2.5230966841        3.3101997100
  H         9.4489951240        3.1851411168        3.0258498875
  H         9.2265799621        1.4344722395        3.3539321125
 Pb        -0.3123156229        4.7997457607       -0.1331989232
 Br         2.5452851664        5.0774539545        0.1735383484
 Br        -1.0616987967        7.2665188736       -1.3009795785
 Br        -1.1392509165        5.8099713633        2.3189107636
  C         1.5761168375        6.7757328085        2.7998320540
  N         1.3424153320        7.6288989078        1.6303246442
  H         1.1367988522        8.6099316791        1.9545074225
  H         0.5688705114        7.2902951682        1.0067975541
  H         2.2003940988        7.7217394818        1.0718783416
  H         0.8923210128        7.0738179129        3.6118669922
  H         2.5779185593        6.9772352195        3.1789851744
  H         1.4890756291        5.7418111757        2.4925058739
 Pb         5.4387934153        4.8324229125       -0.1840606139
 Br         8.3373431499        4.5977905077       -0.3279884843
 Br         4.7736425432        7.3017985648        0.9967703639
 Br         6.2172190126        3.8723314763        2.3141749688
  C         7.7718114479        7.2688985307        2.9557631389
  N         7.8079635895        7.2779462581        1.4716969610
  H         7.5622476271        8.2084280758        1.0972653014
  H         7.1619380007        6.5729757220        1.0736428426
  H         8.7508835801        7.0434768814        1.1142487170
  H         7.3096243082        8.1900258824        3.2899929947
  H         8.7593682758        7.1907681325        3.3798212335
  H         7.1733971952        6.4134084792        3.2833813654
 Pb        -0.3130559975       -0.2204845646        4.7450242985
 Br         2.5067398287       -0.3409440422        4.0641488393
 Br         0.3191578915        2.3057117392        3.6168553198
 Br         0.4873258308        0.6987668193        7.2554372167
  C         3.1077158714        2.2811000312        7.8058976567
  N         2.9170344914        2.2035449125        6.3276965193
  H         2.9353160132        3.1513933767        5.9035964133
  H         2.0306763575        1.7539116069        6.0617587794
  H         3.6759974780        1.6476260459        5.8826492881
  H         2.1316565487        2.4177763401        8.2773666282
  H         3.7376511677        3.1209224318        8.0507368355
  H         3.5269596763        1.3481640409        8.1453145758
 Pb         5.3851044253       -0.2214484187        4.8029717768
 Br         8.2849244056       -0.2429373684        5.3690144010
 Br         6.0615018353        2.2781262402        5.9632628026
 Br         4.6695088371       -1.1784326901        7.2975249646
  C         9.2529694671        2.2412584648        7.7100402695
  N         9.5315003444        2.3108854810        6.2595561562
  H         9.2239604183        3.2323346455        5.9053547274
  H         8.9494374943        1.6022783452        5.7765446161
  H        10.4987840683        2.1639460052        5.9622289586
  H         8.6629477303        3.1150578135        7.9608555763
  H        10.1375856773        2.2422285959        8.3379364580
  H         8.7137152044        1.3301890809        7.9048006848
 Pb        -0.2875569484        4.8157196530        4.7746671505
 Br         2.6056718664        4.8111819899        4.5704733278
 Br        -0.9797952821        7.2816279363        5.9435368954
 Br         0.4516391103        3.8296574088        7.2571887197
  C         1.9062752692        7.4283589966        7.8606402656
  N         2.0894135023        7.6040591886        6.3959561805
  H         2.0729483638        8.5964611409        6.0892704252
  H         1.3666363380        7.1100290528        5.8636029641
  H         3.0029535269        7.2335566963        6.0955820507
  H         1.2265921931        8.1850331718        8.2195979707
  H         2.8724743322        7.5590685616        8.3407504697
  H         1.5209956200        6.4459975885        8.0225365881
 Pb         5.4689840303        4.7656594255        4.8421610484
 Br         8.3532428200        4.8382473842        5.0701839469
 Br         4.8017253331        7.2437668673        3.6321426184
 Br         4.4222617416        5.7758757207        7.2571277191
  C         7.3543898538        6.2968039356        7.5257227971
  N         7.0885342822        7.2180716321        6.4201789288
  H         7.2796945444        8.2057353972        6.7101129416
  H         6.0949706239        7.1933552190        6.0847699403
  H         7.6831896151        6.9945595642        5.6080986181
  H         6.9730103806        6.7626227512        8.4319150209
  H         8.4355926797        6.1377989957        7.5890521397
  H         6.9303561527        5.3080285059        7.3030737454
      96
 i =      102, E =      -806.1835796248
 Pb        -0.4076179256       -0.1786493604       -0.1530653258
 Br         2.5302069124       -0.0329990210        0.3359510785
 Br         0.3118318381        2.3169885111        0.9953216191
 Br        -1.3080582775       -1.1153152693        2.3057499677
  C         3.4320871095        2.4123608115        2.8138504311
  N         3.6714858432        2.5161529135        1.3672581031
  H         3.5094624998        3.4903713618        1.0800791496
  H         2.9626137220        1.9070840451        0.8955710218
  H         4.5799758925        2.1731067653        1.0128624116
  H         2.6439308413        3.1309263719        3.0432626776
  H         4.2844355939        2.6287359558        3.4596174144
  H         3.0815272987        1.4084862386        3.0295043775
 Pb         5.4359953291       -0.1658656535       -0.1460961973
 Br         8.2511195837       -0.4540157908       -0.8345788049
 Br         6.0960595690        2.3273608104       -1.3185737887
 Br         6.1752199059        0.7892629550        2.3546383745
  C         8.8317616596        2.3130522966        2.8847236220
  N         8.7244565653        2.0398582073        1.4242987522
  H         9.0992593594        2.8262354295        0.8657558512
  H         7.7387243275        1.8936280464        1.1376619898
  H         9.2478931378        1.2056076893        1.1428685299
  H         7.8417215511        2.5261838056        3.3003085821
  H         9.4603132074        3.1781797670        3.0237349755
  H         9.2282055374        1.4308547742        3.3682977751
 Pb        -0.3184118878        4.8158682960       -0.1396762766
 Br         2.5367197828        5.0737943304        0.1853006795
 Br        -1.0746134210        7.2815361575       -1.3062382709
 Br        -1.1769537277        5.8145687503        2.3024462004
  C         1.5432042276        6.7731505390        2.7997279957
  N         1.3304136157        7.6488340744        1.6349466072
  H         1.1269450711        8.6249577395        1.9486263413
  H         0.5787851611        7.3096447558        0.9954913553
  H         2.1777428611        7.7252709084        1.0719207807
  H         0.8655684110        7.1213053769        3.5935000465
  H         2.5726269845        6.9285830939        3.1567969441
  H         1.3959506350        5.7309606935        2.4797399610
 Pb         5.4330716651        4.8462096501       -0.1758508072
 Br         8.3280135283        4.6251526344       -0.3444675112
 Br         4.7450548103        7.3222487902        0.9970555969
 Br         6.2242625390        3.8830568254        2.3175360193
  C         7.7458247969        7.2932255312        2.9542624446
  N         7.7810278579        7.3043679875        1.4705379990
  H         7.5370232895        8.2332300108        1.0872844637
  H         7.1355097162        6.6145774523        1.0612195717
  H         8.7268120425        7.0727986296        1.1179716186
  H         7.2871086441        8.2103275329        3.2964670966
  H         8.7463529185        7.2150655491        3.3647242143
  H         7.1687476251        6.4342685771        3.2700268936
 Pb        -0.3149317346       -0.2387166480        4.7296260229
 Br         2.5066118743       -0.3660569449        4.0420698976
 Br         0.3344234118        2.2915158711        3.5859280547
 Br         0.5008863307        0.6971430004        7.2293503607
  C         3.1068688375        2.2718502174        7.7795745432
  N         2.9406921566        2.1947630955        6.2932198684
  H         2.9701668088        3.1428020771        5.8708381378
  H         2.0478921370        1.7568834082        6.0241611510
  H         3.6982481454        1.6392323422        5.8517894741
  H         2.1310166249        2.4180859905        8.2450078196
  H         3.7373400895        3.1100360319        8.0221600110
  H         3.5344351253        1.3413133257        8.1315873414
 Pb         5.3783534479       -0.2192034191        4.7947590130
 Br         8.2728705946       -0.2298854537        5.3640440410
 Br         6.0607102984        2.2898208590        5.9642094100
 Br         4.6374808866       -1.1744457830        7.2745842434
  C         9.2848676444        2.2575866892        7.6929694678
  N         9.5417256751        2.3269146710        6.2418633812
  H         9.2289037346        3.2410043895        5.8768081544
  H         8.9624732267        1.5818796598        5.7768143980
  H        10.5159130336        2.1731886989        5.9480146752
  H         8.6909784181        3.1277499989        7.9424904861
  H        10.1616818902        2.2693488130        8.3320943313
  H         8.7236243314        1.3431739643        7.8943120641
 Pb        -0.2851647100        4.8081546241        4.7480433962
 Br         2.6012465724        4.8181436749        4.5592925610
 Br        -1.0044185212        7.2788592650        5.9268161591
 Br         0.4757701471        3.8414592934        7.2323783581
  C         1.9091546417        7.4402883373        7.8350363130
  N         2.0713482246        7.6180737288        6.3674472074
  H         2.0531237712        8.6058458662        6.0708367371
  H         1.3303826894        7.1209308922        5.8467451764
  H         2.9906436274        7.2430528386        6.0682518028
  H         1.2341309423        8.1913153070        8.2031559117
  H         2.8713975279        7.5800861404        8.3253457061
  H         1.5136263104        6.4471585935        8.0112865715
 Pb         5.4561351813        4.7831082190        4.8368903727
 Br         8.3457412649        4.8353839361        5.0487390714
 Br         4.7871892885        7.2599778549        3.6131922834
 Br         4.4034293230        5.7803201107        7.2424289311
  C         7.3432030806        6.3122397269        7.4985834533
  N         7.0579118471        7.2426234111        6.3901179423
  H         7.2515966866        8.2235573557        6.6689223208
  H         6.0714757961        7.2036358762        6.0668379779
  H         7.6421042905        6.9991629133        5.5720043421
  H         6.9652312573        6.7892393013        8.3969786550
  H         8.4213447388        6.1588010944        7.5626590545
  H         6.9091325008        5.3223183435        7.2837763744
      96
 i =      103, E =      -806.1865458195
 Pb        -0.4129063694       -0.1737676520       -0.1572869689
 Br         2.5253217418       -0.0266605632        0.3555065715
 Br         0.3091600120        2.3291285491        0.9917412260
 Br        -1.3065764410       -1.1192475432        2.3022993897
  C         3.4359858907        2.3997492442        2.8136397688
  N         3.6790460605        2.5109134273        1.3669542429
  H         3.5130879790        3.4883194786        1.0818664550
  H         2.9820976945        1.9122272418        0.8805489190
  H         4.6012999995        2.1862729497        1.0230378842
  H         2.6585677233        3.1254493440        3.0462704153
  H         4.3028713413        2.5999472280        3.4526767748
  H         3.0753648389        1.4040155180        3.0035904694
 Pb         5.4350182807       -0.1697139610       -0.1474295909
 Br         8.2403765292       -0.4444285254       -0.8402999164
 Br         6.0797899458        2.3269796750       -1.3060772714
 Br         6.1740388148        0.7897397172        2.3498709277
  C         8.8261758067        2.3140446547        2.8820109260
  N         8.7115790850        2.0485129272        1.4202018770
  H         9.0873727398        2.8361657754        0.8576452611
  H         7.7286117526        1.9042083923        1.1373589814
  H         9.2338454303        1.2052270778        1.1333458376
  H         7.8389551598        2.5097071940        3.3026077174
  H         9.4476364355        3.1912438883        3.0222532806
  H         9.2561799488        1.4411657782        3.3672927817
 Pb        -0.3280883725        4.8334326334       -0.1388267815
 Br         2.5302806667        5.0828317926        0.2099123034
 Br        -1.0782628122        7.2979250028       -1.3030973929
 Br        -1.2042012637        5.8214191743        2.3042380976
  C         1.5289242957        6.7914447822        2.8120093824
  N         1.3359583251        7.6578314241        1.6400492818
  H         1.1329163518        8.6354253920        1.9372317355
  H         0.5975268144        7.3172945973        0.9947348049
  H         2.1872671728        7.7157471849        1.0664085220
  H         0.8535773616        7.1595144383        3.5862697298
  H         2.5696579630        6.9258075293        3.1428482249
  H         1.3519477443        5.7507353944        2.4992242183
 Pb         5.4277630558        4.8524062317       -0.1673443239
 Br         8.3168932784        4.6340431779       -0.3624315630
 Br         4.7486194375        7.3321809126        0.9945011072
 Br         6.2306691303        3.8898143063        2.3219745289
  C         7.7266692288        7.3102647149        2.9491250533
  N         7.7801459002        7.3259614009        1.4660260135
  H         7.5374329838        8.2529911878        1.0683142828
  H         7.1384112407        6.6267467954        1.0469904822
  H         8.7248315407        7.0854442614        1.1220500902
  H         7.2704986465        8.2289357495        3.2914496907
  H         8.7319051913        7.2437449427        3.3515669936
  H         7.1734575178        6.4499891198        3.2492252506
 Pb        -0.3101175086       -0.2464196601        4.7304199397
 Br         2.5145067353       -0.3745080445        4.0453478374
 Br         0.3284756030        2.2850643007        3.5926053925
 Br         0.5076924113        0.6968221608        7.2229962432
  C         3.0992123824        2.2761063121        7.7668278140
  N         2.9523733739        2.2055197810        6.2836787542
  H         2.9805824017        3.1492455990        5.8497712214
  H         2.0510233799        1.7601185825        6.0244389934
  H         3.6993958416        1.6338878397        5.8415620350
  H         2.1280590316        2.4180604887        8.2351628328
  H         3.7183021991        3.1289690583        8.0049932361
  H         3.5415091797        1.3568746240        8.1159285080
 Pb         5.3788684267       -0.2200977228        4.7951259389
 Br         8.2747364244       -0.2187357484        5.3564330103
 Br         6.0563240484        2.2904281331        5.9557031946
 Br         4.6288137373       -1.1853829915        7.2679698724
  C         9.2697380186        2.2615393275        7.6982330616
  N         9.5434636632        2.3163586928        6.2458338396
  H         9.2307843948        3.2307145101        5.8834091613
  H         8.9610824865        1.5907430226        5.7803204305
  H        10.5245524833        2.1608480739        5.9552391105
  H         8.6692505105        3.1281527967        7.9392525261
  H        10.1506244286        2.2772957062        8.3426381298
  H         8.7236155808        1.3479426222        7.8793050229
 Pb        -0.2803255025        4.8096395298        4.7428478544
 Br         2.5881280973        4.8238661793        4.5372209950
 Br        -1.0021224078        7.2824540735        5.9311944504
 Br         0.4922407240        3.8429450953        7.2316561596
  C         1.9074607776        7.4353590202        7.8303739378
  N         2.0844947584        7.6177846651        6.3674621174
  H         2.0591132255        8.6037809653        6.0661345614
  H         1.3414802348        7.1144191815        5.8443885620
  H         2.9969117462        7.2369927928        6.0671234579
  H         1.2494819797        8.1977149702        8.2014877698
  H         2.8659839136        7.5575186655        8.3273751246
  H         1.4925145306        6.4473093208        8.0025479694
 Pb         5.4343028150        4.7878440753        4.8373279989
 Br         8.3334188174        4.8302232782        5.0671768821
 Br         4.7753785793        7.2652359557        3.6254850032
 Br         4.3882334325        5.7807585799        7.2488066053
  C         7.3307759188        6.3356824800        7.4988836952
  N         7.0431952821        7.2627817272        6.3808564120
  H         7.2741955438        8.2396590156        6.6596309566
  H         6.0668031689        7.2172919693        6.0638825432
  H         7.6269383994        6.9975673463        5.5733302803
  H         6.9547805655        6.8261306882        8.3944525903
  H         8.4035191524        6.1793597822        7.5731167379
  H         6.8915868865        5.3495556913        7.2863230744
      96
 i =      104, E =      -806.1893224934
 Pb        -0.4175535424       -0.1649849994       -0.1550467900
 Br         2.5229887482       -0.0245594715        0.3717239148
 Br         0.3128460141        2.3393907652        0.9881545426
 Br        -1.3168421624       -1.1227009038        2.2898165279
  C         3.4689476996        2.3685571969        2.8100016296
  N         3.7035312491        2.4997309167        1.3671702689
  H         3.5249742770        3.4794165503        1.0873193593
  H         3.0148966517        1.9014552457        0.8731730407
  H         4.6342819937        2.1909363268        1.0211450571
  H         2.7080565602        3.1053732791        3.0577482655
  H         4.3485211432        2.5524350889        3.4339465584
  H         3.1024349122        1.3774863412        2.9845653257
 Pb         5.4352198509       -0.1705965692       -0.1444058153
 Br         8.2341464407       -0.4349074773       -0.8524792846
 Br         6.0824873576        2.3302940061       -1.2968133353
 Br         6.1985114830        0.7858608921        2.3384106585
  C         8.8432521917        2.3264856413        2.8714663137
  N         8.7229161910        2.0566513733        1.4019852986
  H         9.0976309353        2.8420173607        0.8483296098
  H         7.7324580081        1.9284284729        1.1272013215
  H         9.2366291757        1.2060757060        1.1084224374
  H         7.8589478768        2.4945200675        3.2976395789
  H         9.4564827110        3.1971510927        3.0143751066
  H         9.3036741720        1.4623855798        3.3446283760
 Pb        -0.3330080900        4.8419674033       -0.1354386641
 Br         2.5267155865        5.0799176808        0.2461972348
 Br        -1.0876419538        7.3045987081       -1.3021739263
 Br        -1.2593549124        5.8203820813        2.2999777692
  C         1.4799078683        6.7859998289        2.8045417565
  N         1.3318487499        7.6595411016        1.6303460636
  H         1.1407802572        8.6430466431        1.9434682486
  H         0.5937051971        7.3334328103        0.9784522731
  H         2.2057364522        7.6920060779        1.0719293114
  H         0.8313563179        7.1899333367        3.5902305230
  H         2.5313597364        6.8527079029        3.1291578344
  H         1.2417533951        5.7481581721        2.5138785374
 Pb         5.4245858012        4.8574665896       -0.1646341578
 Br         8.3137489468        4.6533963448       -0.3824803597
 Br         4.7411735022        7.3369407601        1.0033420358
 Br         6.2535966624        3.8972050949        2.3154891913
  C         7.7048387050        7.3349137583        2.9309820426
  N         7.7697002482        7.3472468518        1.4449488226
  H         7.5279045336        8.2750111034        1.0540118858
  H         7.1217050934        6.6514798994        1.0247226545
  H         8.7195938836        7.1027690308        1.1128879569
  H         7.2432704983        8.2339792400        3.2802218008
  H         8.7081584792        7.2780444055        3.3360755056
  H         7.1544180756        6.4644291806        3.2349508583
 Pb        -0.3051208425       -0.2548754522        4.7085233473
 Br         2.5223979526       -0.3914112803        4.0230639660
 Br         0.3369094597        2.2810662086        3.5763887582
 Br         0.5312436728        0.6951002518        7.1933690204
  C         3.1103593756        2.2716636934        7.7213401183
  N         2.9774381148        2.1960700961        6.2414774279
  H         3.0203265257        3.1364931165        5.8040190640
  H         2.0634553052        1.7576893084        5.9854244348
  H         3.7130106322        1.6028633367        5.8069905632
  H         2.1376914032        2.3898104697        8.1921224081
  H         3.7101881560        3.1301107859        7.9639674334
  H         3.5744912735        1.3637702693        8.0766110296
 Pb         5.3777797270       -0.2173947386        4.7796161621
 Br         8.2819188185       -0.2118849664        5.3378846130
 Br         6.0709607678        2.2911822403        5.9358408809
 Br         4.6074534656       -1.1803152707        7.2403545543
  C         9.3019383099        2.2695894585        7.6756120435
  N         9.5749407955        2.3193647970        6.2334927859
  H         9.2601644262        3.2278686801        5.8577216138
  H         8.9994064055        1.5757590980        5.7731128870
  H        10.5503070064        2.1463236802        5.9373041499
  H         8.6909306577        3.1393594433        7.9043183193
  H        10.1799328553        2.3082416691        8.3252850805
  H         8.7584915550        1.3509885052        7.8667072543
 Pb        -0.2830164529        4.8092605531        4.7245238702
 Br         2.5844420047        4.8155288390        4.4867763205
 Br        -1.0083298728        7.2772804081        5.9059275176
 Br         0.5309776407        3.8504976181        7.2051767059
  C         1.8993150213        7.4240463216        7.8077794611
  N         2.0872604724        7.6099797418        6.3512624844
  H         2.0615837040        8.5960474644        6.0466997240
  H         1.3423235610        7.1060025902        5.8251545101
  H         2.9925806402        7.2198317896        6.0483440143
  H         1.2621958923        8.2014703697        8.1817817587
  H         2.8569094017        7.5183569772        8.3091973154
  H         1.4572934594        6.4437539875        7.9762243913
 Pb         5.4311546661        4.7861243861        4.8225571973
 Br         8.3293151507        4.8289779530        5.0827025664
 Br         4.7527093416        7.2666729290        3.6147392012
 Br         4.3617558042        5.7748550627        7.2265186386
  C         7.2980428213        6.3651210054        7.4778879378
  N         7.0209721799        7.2720085667        6.3467777046
  H         7.2819886815        8.2461796052        6.6108826612
  H         6.0324013691        7.2474177226        6.0497668748
  H         7.5854845616        6.9840159858        5.5308151068
  H         6.9189167492        6.8598013503        8.3614608603
  H         8.3764980116        6.2091983459        7.5462575112
  H         6.8611756074        5.3775312521        7.2559864614
      96
 i =      105, E =      -806.1915351722
 Pb        -0.4180579480       -0.1562340560       -0.1580527509
 Br         2.5126786111       -0.0240546289        0.3714472950
 Br         0.2992727746        2.3568618854        0.9887398098
 Br        -1.3118038323       -1.1316860799        2.2828737953
  C         3.4837411484        2.3230934758        2.7928001029
  N         3.7262026532        2.4935290445        1.3594603731
  H         3.5258446077        3.4722157732        1.0976282449
  H         3.0545004739        1.8750837878        0.8548691659
  H         4.6628805412        2.1969117232        1.0253877612
  H         2.7524753791        3.0745345225        3.0698849623
  H         4.3663124962        2.4698029237        3.4150616854
  H         3.0871768193        1.3313920509        2.9557116542
 Pb         5.4248236414       -0.1665279199       -0.1335150541
 Br         8.2165379290       -0.4282465438       -0.8550606628
 Br         6.0564798213        2.3403689243       -1.2789905378
 Br         6.2115963793        0.7861056664        2.3406543438
  C         8.8420473449        2.3263210520        2.8640471530
  N         8.6993009479        2.0761510707        1.3890641921
  H         9.0829791569        2.8651563688        0.8344336326
  H         7.7128750940        1.9555757388        1.1141394037
  H         9.2092437967        1.2303743099        1.0803669051
  H         7.8641904865        2.4559207526        3.3031543083
  H         9.4312350449        3.2241640568        3.0087791513
  H         9.3363873361        1.4764515509        3.3075142688
 Pb        -0.3373684200        4.8654462631       -0.1184197704
 Br         2.5200597475        5.0874895327        0.3049913762
 Br        -1.0780235781        7.3338136089       -1.2905815873
 Br        -1.2953594427        5.8235705142        2.3056916311
  C         1.4415926740        6.8209698675        2.8006125253
  N         1.3443008828        7.6792387800        1.6095219407
  H         1.1937955364        8.6704335099        1.9132868359
  H         0.6058939445        7.3731188392        0.9487763534
  H         2.2411632314        7.6551129412        1.0759022744
  H         0.8253991868        7.2724368447        3.5923626619
  H         2.4808159865        6.8293947867        3.1170636233
  H         1.1616944262        5.7929635630        2.5401995613
 Pb         5.4092910959        4.8765915608       -0.1492525311
 Br         8.2951299819        4.6827596539       -0.4083594224
 Br         4.7419381964        7.3624473304        1.0184608354
 Br         6.2580584925        3.9158272340        2.3156699575
  C         7.6645511035        7.3696015946        2.9142048464
  N         7.7766010987        7.3799436333        1.4273776957
  H         7.5418221409        8.3068476978        1.0246521339
  H         7.1269288550        6.7029500268        0.9933749547
  H         8.7261987092        7.1334872675        1.1091675896
  H         7.1880889099        8.2733575597        3.2541686292
  H         8.6644204930        7.3402516743        3.3291369401
  H         7.1378169615        6.4858393802        3.2065687055
 Pb        -0.3043205197       -0.2625833107        4.6973790828
 Br         2.5293940104       -0.4001501667        4.0223786317
 Br         0.3322912646        2.2758741252        3.5700156448
 Br         0.5464524181        0.6922166960        7.1671831153
  C         3.1135259455        2.2736703888        7.6841801125
  N         2.9702044278        2.1911069532        6.2074894090
  H         3.0406254122        3.1276878412        5.7506274951
  H         2.0652705350        1.7735127014        5.9266490851
  H         3.6994893350        1.5973952755        5.7797487648
  H         2.1293163049        2.3611568792        8.1423097420
  H         3.6823276319        3.1687886774        7.9264364288
  H         3.5996242505        1.3836248593        8.0345849843
 Pb         5.3764902261       -0.2113830095        4.7759551730
 Br         8.2813859287       -0.2084729311        5.3142287134
 Br         6.0670782630        2.3003156835        5.9282056825
 Br         4.5824825488       -1.1693980216        7.2303718847
  C         9.2901037935        2.2802167008        7.6566507906
  N         9.5860797220        2.3182501121        6.2243428476
  H         9.2842240124        3.2226174586        5.8363822658
  H         9.0097898626        1.5743707118        5.7651813435
  H        10.5554732526        2.1161486319        5.9322876078
  H         8.6549938157        3.1314864620        7.8718536581
  H        10.1620895376        2.3449018251        8.3138492998
  H         8.7591629615        1.3528601893        7.8531500466
 Pb        -0.2818950243        4.8146636891        4.7132647834
 Br         2.5716589180        4.8072359098        4.4224132450
 Br        -0.9922403242        7.2911436287        5.8771776146
 Br         0.5409668791        3.8718960713        7.1908572247
  C         1.9010369406        7.4136115620        7.7852138715
  N         2.1025503503        7.5939623226        6.3280818917
  H         2.0776500576        8.5803371969        6.0279476915
  H         1.3582874352        7.0988434487        5.7975702920
  H         3.0131892724        7.2094320941        6.0281884510
  H         1.2935920194        8.2137564795        8.1605766494
  H         2.8617961774        7.4529033554        8.2958847627
  H         1.4248825347        6.4479832869        7.9393113395
 Pb         5.4073970192        4.7961898031        4.8133996128
 Br         8.3145411634        4.8413927324        5.1166029976
 Br         4.7319644945        7.2859941693        3.6198979357
 Br         4.3434319655        5.7794979128        7.2156333007
  C         7.2613207788        6.4316076013        7.4618261404
  N         7.0081011949        7.3121335575        6.3091906550
  H         7.3046235298        8.2826915083        6.5401466695
  H         6.0098250842        7.3170819819        6.0283914479
  H         7.5541406370        6.9794275780        5.4933545815
  H         6.8685503532        6.9348601754        8.3342647835
  H         8.3342653142        6.2991177830        7.5467321218
  H         6.8379793279        5.4366349239        7.2391901952
      96
 i =      106, E =      -806.1937379102
 Pb        -0.4153193868       -0.1545711727       -0.1633736533
 Br         2.5076774633       -0.0207535105        0.3891450239
 Br         0.3022870897        2.3567676730        0.9899194227
 Br        -1.3324652459       -1.1289835816        2.2698112032
  C         3.5051678783        2.3095779932        2.7954170883
  N         3.7564303975        2.5031596430        1.3617896630
  H         3.5345361830        3.4818879285        1.1095269928
  H         3.0951173200        1.8846563529        0.8413401969
  H         4.6860187315        2.2242898680        1.0214222523
  H         2.7746947866        3.0638735804        3.0789116880
  H         4.3841138899        2.4555752897        3.4140119194
  H         3.1246625459        1.3132697294        2.9382590488
 Pb         5.4108764567       -0.1656445932       -0.1250514122
 Br         8.2066477162       -0.4339747868       -0.8820538813
 Br         6.0610442306        2.3500027276       -1.2724256677
 Br         6.2381193840        0.7763174366        2.3386883430
  C         8.8460776163        2.3234823876        2.8500002634
  N         8.7011831092        2.0861381833        1.3775219841
  H         9.0880237600        2.8726603657        0.8287449899
  H         7.7150864516        1.9601968112        1.1056637375
  H         9.2061897784        1.2306917857        1.0701332556
  H         7.8736581034        2.4317804454        3.3056240221
  H         9.4222129888        3.2246292399        3.0055564047
  H         9.3486801133        1.4825748243        3.2955240271
 Pb        -0.3446644024        4.8739677511       -0.1114930217
 Br         2.5080232516        5.0954893798        0.3314287793
 Br        -1.0829402070        7.3463557577       -1.2879037069
 Br        -1.3383610427        5.8257619125        2.3081450300
  C         1.4108893871        6.8293427826        2.8036138979
  N         1.3276099206        7.6882075673        1.6090669319
  H         1.1862090898        8.6789555689        1.9072451014
  H         0.6021225495        7.3905844640        0.9215532183
  H         2.2356751226        7.6613333729        1.0888107762
  H         0.8071603183        7.2895067343        3.5876747531
  H         2.4504726214        6.8068281331        3.1199517417
  H         1.1238359017        5.8100103662        2.5132170296
 Pb         5.4005251127        4.8882658910       -0.1402412177
 Br         8.2808525566        4.6961019009       -0.4125696372
 Br         4.7217559923        7.3779475776        1.0177738709
 Br         6.2706047252        3.9234935762        2.3196699292
  C         7.6454057925        7.3969990146        2.9056415463
  N         7.7439112034        7.4204421729        1.4174949726
  H         7.5270605229        8.3427432910        1.0187125925
  H         7.0980387489        6.7356613983        0.9795108440
  H         8.6965938856        7.1637406080        1.1060405663
  H         7.1560695844        8.2888529382        3.2441538715
  H         8.6360624733        7.3697995367        3.3380187217
  H         7.1099432617        6.5023539599        3.2028557957
 Pb        -0.3018218251       -0.2688786448        4.6821027952
 Br         2.5236487066       -0.4187214452        3.9986933564
 Br         0.3500477124        2.2782650420        3.5657883128
 Br         0.5732537730        0.6877831907        7.1485827912
  C         3.1207206406        2.2872287820        7.6637100650
  N         2.9864135162        2.1932184177        6.1813905038
  H         3.0704046242        3.1236260034        5.7314964227
  H         2.0811358191        1.7840050176        5.8981905119
  H         3.7186059831        1.5871034739        5.7707277409
  H         2.1346538369        2.3496558406        8.1213414330
  H         3.6801791909        3.1686159394        7.9237609792
  H         3.6203517116        1.3976219465        8.0271593289
 Pb         5.3693653609       -0.2161401408        4.7638926470
 Br         8.2755579563       -0.1986599072        5.3245590939
 Br         6.0663361990        2.2979370008        5.9189584924
 Br         4.5417683038       -1.1707697952        7.2204645485
  C         9.2984907871        2.2898970312        7.6596546441
  N         9.6001780794        2.3169154536        6.2239821809
  H         9.2965695895        3.2189437481        5.8260244750
  H         9.0300608386        1.5821345525        5.7591319906
  H        10.5762475106        2.1359505578        5.9325793465
  H         8.6549238544        3.1451173940        7.8615180817
  H        10.1705477702        2.3759389331        8.3085697000
  H         8.7870400935        1.3607836159        7.8554929434
 Pb        -0.2970106369        4.8171828994        4.7089909620
 Br         2.5635323314        4.8035795989        4.3897785137
 Br        -1.0021867977        7.2986133779        5.8606390694
 Br         0.5647082324        3.8901849427        7.1823499301
  C         1.8926593563        7.4225859861        7.7795652741
  N         2.0828956584        7.5953693102        6.3180732610
  H         2.0723150296        8.5817236677        6.0147505137
  H         1.3380046346        7.1007920954        5.7921226831
  H         2.9951962544        7.2051021615        6.0153548969
  H         1.2953070476        8.2348041392        8.1538150248
  H         2.8525851670        7.4514428515        8.2877652574
  H         1.4204635227        6.4649681431        7.9380905365
 Pb         5.4045778490        4.7986068832        4.8138013967
 Br         8.2988689052        4.8460572337        5.1351383289
 Br         4.7128697316        7.2961991430        3.6243151559
 Br         4.3130941188        5.7814893793        7.2084828835
  C         7.2348768542        6.4614138304        7.4470027531
  N         6.9779269876        7.3358262512        6.2895795335
  H         7.2935319335        8.3026131989        6.5101074686
  H         5.9819239429        7.3536454066        6.0136376122
  H         7.5099193889        6.9866905990        5.4726336503
  H         6.8422306325        6.9683069188        8.3232139131
  H         8.3108571927        6.3279065461        7.5347543622
  H         6.8127518454        5.4641200348        7.2371795964
      96
 i =      107, E =      -806.1914529278
 Pb        -0.4142195242       -0.1546161180       -0.1688564827
 Br         2.5110344138       -0.0193218183        0.3695821819
 Br         0.2993122489        2.3517712434        0.9879498436
 Br        -1.3164929526       -1.1263259283        2.2648476576
  C         3.5045551213        2.3110082369        2.8022014613
  N         3.7334988881        2.5014460577        1.3608508435
  H         3.5239335989        3.4777038741        1.1175525043
  H         3.0732426243        1.8900957896        0.8315982902
  H         4.6752095195        2.2344946781        1.0297794461
  H         2.7532042258        3.0439914383        3.0788743055
  H         4.3718014930        2.4708677280        3.4338292019
  H         3.1374678572        1.3044726754        2.9391681680
 Pb         5.4168193226       -0.1697397728       -0.1283693097
 Br         8.2097617762       -0.4421938961       -0.8797449129
 Br         6.0583412976        2.3531371771       -1.2644215957
 Br         6.2361077673        0.7640046256        2.3379265367
  C         8.8355018770        2.3279410114        2.8474652129
  N         8.7003700336        2.1009312977        1.3762319819
  H         9.0769467888        2.8914699571        0.8382107118
  H         7.7093414349        1.9747288726        1.1009448110
  H         9.2083026767        1.2604457244        1.0661805331
  H         7.8570469044        2.4399191612        3.3077318087
  H         9.4204623294        3.2233118380        3.0132336151
  H         9.3241465205        1.4816693134        3.2873525696
 Pb        -0.3491276437        4.8775675447       -0.1032242078
 Br         2.5006638099        5.0935271848        0.3327979468
 Br        -1.0674390313        7.3584952490       -1.2821333764
 Br        -1.3242171595        5.8322533828        2.3121370706
  C         1.4219409759        6.8510766505        2.8020025016
  N         1.3444030332        7.7014275749        1.6020411061
  H         1.2104772552        8.6956500716        1.8791697935
  H         0.6091788379        7.4061958750        0.9176097111
  H         2.2474936507        7.6496358613        1.0968235478
  H         0.8110086582        7.2870548358        3.5806784044
  H         2.4550056944        6.8483035761        3.1321757245
  H         1.1717729332        5.8334368644        2.4930445860
 Pb         5.3946853904        4.8959205006       -0.1333085963
 Br         8.2725731343        4.7154543874       -0.4166847095
 Br         4.7231520580        7.3905004677        1.0073405996
 Br         6.2578552239        3.9253370705        2.3249339613
  C         7.6572197360        7.4092155596        2.9126687651
  N         7.7479697190        7.4451886354        1.4287485224
  H         7.5432096446        8.3667348754        1.0165906713
  H         7.1036354252        6.7562646530        0.9874954743
  H         8.6949925431        7.1769411174        1.1133584091
  H         7.1478924037        8.3011788040        3.2369325729
  H         8.6423729737        7.3926489483        3.3551885725
  H         7.1194261900        6.5078353424        3.2003939780
 Pb        -0.3018226110       -0.2674763202        4.6817179814
 Br         2.5132876237       -0.4194517546        4.0034355677
 Br         0.3366297775        2.2851657612        3.5751753856
 Br         0.5595486707        0.6902969142        7.1449520453
  C         3.1114842057        2.2935587153        7.6672572644
  N         2.9745094058        2.2140700799        6.1847677018
  H         3.0591545045        3.1426714057        5.7406121867
  H         2.0683508180        1.7976398409        5.9061546573
  H         3.7065441118        1.5971140105        5.7762509382
  H         2.1308023120        2.3462132232        8.1272840772
  H         3.6723826561        3.1749810216        7.9394439060
  H         3.6033797323        1.4008107444        8.0160021515
 Pb         5.3620610541       -0.2234884128        4.7593505851
 Br         8.2723369728       -0.1957555741        5.3200669377
 Br         6.0556745803        2.2926632853        5.9096635175
 Br         4.5491173203       -1.1730088687        7.2163970179
  C         9.2859714328        2.3020242182        7.6633339438
  N         9.5781924941        2.3292511244        6.2218685815
  H         9.2856298552        3.2330383848        5.8325192043
  H         9.0073311013        1.5913501426        5.7536539618
  H        10.5645496647        2.1562337811        5.9434200776
  H         8.6390327075        3.1497226913        7.8613634660
  H        10.1574290326        2.3954883986        8.3127290270
  H         8.7780066188        1.3674832386        7.8769791048
 Pb        -0.3010788555        4.8258145169        4.7120036757
 Br         2.5613947424        4.8029218103        4.3884795728
 Br        -0.9921393096        7.3182327105        5.8574084726
 Br         0.5468137744        3.9016242664        7.1874665117
  C         1.9075817180        7.4223027816        7.7838067218
  N         2.0834269603        7.6055902648        6.3216225368
  H         2.0724085257        8.5948874420        6.0146440125
  H         1.3432618008        7.1054588034        5.7977539066
  H         2.9892925052        7.2138135612        6.0046506060
  H         1.3006821346        8.2316317037        8.1568434560
  H         2.8683254352        7.4649277617        8.2792823960
  H         1.4451187906        6.4629323852        7.9471744319
 Pb         5.4024147622        4.8014872660        4.8174491143
 Br         8.2931962529        4.8591150228        5.1440061753
 Br         4.7194801305        7.3064401532        3.6305215836
 Br         4.3295598246        5.7851264262        7.2108203183
  C         7.2434485732        6.5051611994        7.4553627800
  N         6.9869277964        7.3582575340        6.2874138302
  H         7.2875654780        8.3285115188        6.4977166411
  H         5.9914234475        7.3779425138        6.0054566630
  H         7.5168659355        7.0195970310        5.4725916297
  H         6.8263518732        7.0035081191        8.3198300400
  H         8.3352443884        6.3801613242        7.5476003367
  H         6.8425691102        5.5003678145        7.2561766559
      96
 i =      108, E =      -806.1930186591
 Pb        -0.4122979136       -0.1579411103       -0.1766659762
 Br         2.5132535575       -0.0189126334        0.3717607143
 Br         0.3069580096        2.3451764116        0.9883256336
 Br        -1.3247073247       -1.1256177532        2.2565800836
  C         3.5290142921        2.3039985388        2.8040367726
  N         3.7457145304        2.4987862067        1.3612343054
  H         3.5284902118        3.4737629178        1.1227796207
  H         3.0759619377        1.8914618270        0.8398530112
  H         4.6856364115        2.2344491664        1.0201925229
  H         2.7627708371        3.0157930722        3.0853152561
  H         4.3943342312        2.4833820817        3.4363043488
  H         3.1918359162        1.2915219045        2.9413641224
 Pb         5.4201289550       -0.1675517117       -0.1350280459
 Br         8.2153429574       -0.4446428328       -0.8928445781
 Br         6.0714094055        2.3537806769       -1.2673677025
 Br         6.2565177406        0.7615783952        2.3282100713
  C         8.8422561098        2.3304416715        2.8416020799
  N         8.7140978133        2.1108550089        1.3742642474
  H         9.0967087374        2.9023301838        0.8297802516
  H         7.7259106354        1.9814391726        1.0906559919
  H         9.2137144880        1.2584322005        1.0632136875
  H         7.8618759037        2.4558186509        3.2966045741
  H         9.4347397026        3.2178643836        3.0091636176
  H         9.3203029982        1.4746569369        3.2807771772
 Pb        -0.3495653260        4.8716166619       -0.1022201305
 Br         2.5038623116        5.0768450100        0.3309311555
 Br        -1.0673923252        7.3509930562       -1.2826139852
 Br        -1.3423849851        5.8317744226        2.3035367118
  C         1.4034183544        6.8295820129        2.7857204332
  N         1.3358664145        7.6952520432        1.5940687082
  H         1.2103799401        8.6896965066        1.8758542095
  H         0.5963164902        7.4044509669        0.9098768640
  H         2.2439966893        7.6386681421        1.1072572353
  H         0.7962895319        7.2671664687        3.5760343035
  H         2.4388721464        6.8250021429        3.1318884348
  H         1.1422122947        5.8102725980        2.4754539721
 Pb         5.3985020354        4.8954143211       -0.1354919996
 Br         8.2756970298        4.7304707274       -0.4200637536
 Br         4.7169297635        7.3918060621        1.0031778142
 Br         6.2748270504        3.9229241312        2.3153600413
  C         7.6570053829        7.4114526530        2.9167844110
  N         7.7428358332        7.4453451670        1.4307028904
  H         7.5379410747        8.3701099846        1.0226704418
  H         7.0886662941        6.7714017214        0.9956999550
  H         8.6885651021        7.1800076524        1.1025066856
  H         7.1394099959        8.2975507086        3.2423234484
  H         8.6468895113        7.4039950414        3.3546042642
  H         7.1300331041        6.5107651999        3.1972016423
 Pb        -0.3083530194       -0.2617233797        4.6676572076
 Br         2.5070526817       -0.4261920170        3.9811649174
 Br         0.3409324023        2.2883272223        3.5624680564
 Br         0.5639981626        0.6922719351        7.1248614174
  C         3.1156412909        2.2858876114        7.6567093721
  N         2.9831033236        2.2109899881        6.1731862942
  H         3.0790569201        3.1396451990        5.7247751853
  H         2.0735967284        1.8012614197        5.8906818460
  H         3.7112876883        1.5917429951        5.7639201468
  H         2.1340202848        2.3311267514        8.1131759678
  H         3.6788002153        3.1670266066        7.9320337786
  H         3.6073980949        1.3929189324        7.9933348611
 Pb         5.3650700866       -0.2253520811        4.7434272726
 Br         8.2751645339       -0.1944926052        5.3131448012
 Br         6.0703947773        2.2891998254        5.9003239610
 Br         4.5358401085       -1.1670509653        7.1980380646
  C         9.3084778457        2.3169353863        7.6591542540
  N         9.5968548997        2.3311114754        6.2130312885
  H         9.2862541663        3.2327902102        5.8158660603
  H         9.0250675842        1.5877735844        5.7513305191
  H        10.5774753127        2.1660475982        5.9318572406
  H         8.6609397218        3.1604639394        7.8549554549
  H        10.1900714094        2.4128930671        8.2978225804
  H         8.8166594545        1.3840167943        7.8829988232
 Pb        -0.2954047962        4.8259323697        4.6973580967
 Br         2.5691707512        4.7942012918        4.3736974054
 Br        -1.0003304276        7.3235906941        5.8471181383
 Br         0.5660851264        3.9044774590        7.1699263029
  C         1.9098292437        7.4216992560        7.7744015230
  N         2.0722057601        7.5968302301        6.3063047220
  H         2.0594001657        8.5857583950        6.0044401895
  H         1.3232096004        7.0992911534        5.7949121960
  H         2.9751680204        7.2028862037        5.9824025205
  H         1.2951718276        8.2113163028        8.1539622353
  H         2.8795252011        7.4700542158        8.2581577102
  H         1.4527551594        6.4583087917        7.9499957380
 Pb         5.4114882087        4.7981019425        4.8028091297
 Br         8.3026556549        4.8639020501        5.1451125948
 Br         4.7126531399        7.3025957496        3.6153761300
 Br         4.3267148181        5.7824756396        7.1895566109
  C         7.2404614626        6.5120182494        7.4355465681
  N         6.9724505669        7.3609203687        6.2674432065
  H         7.2704979762        8.3357098230        6.4725554053
  H         5.9763552361        7.3731944914        5.9899702917
  H         7.4937200975        7.0177556219        5.4503053769
  H         6.8226431620        7.0188960076        8.3002099812
  H         8.3187849115        6.4059661617        7.5383036535
  H         6.8472385184        5.5033605504        7.2518127924
      96
 i =      109, E =      -806.1941728537
 Pb        -0.4135322953       -0.1574769972       -0.1795304033
 Br         2.5123305795       -0.0169808066        0.3731421642
 Br         0.3080983379        2.3459260655        0.9869384012
 Br        -1.3258388471       -1.1283269982        2.2521139380
  C         3.5399279170        2.2771569949        2.7997489995
  N         3.7638312832        2.5030648345        1.3648916865
  H         3.5248250006        3.4780020820        1.1312932053
  H         3.0957884492        1.8867193849        0.8444877487
  H         4.6965177505        2.2418772886        1.0148900027
  H         2.7630148357        2.9736349065        3.0920343588
  H         4.4033332150        2.4750709359        3.4324521747
  H         3.2274798493        1.2589036707        2.9247818676
 Pb         5.4220263518       -0.1634775144       -0.1399781532
 Br         8.2114064572       -0.4420378267       -0.9061081858
 Br         6.0639451545        2.3593471891       -1.2627183364
 Br         6.2688898952        0.7646129540        2.3220381595
  C         8.8369853643        2.3353454199        2.8362219742
  N         8.7066335713        2.1222459303        1.3625725950
  H         9.0958438750        2.9179859078        0.8258335282
  H         7.7178743926        1.9975646294        1.0749094567
  H         9.2064401802        1.2762958845        1.0480605518
  H         7.8575239483        2.4562187841        3.2916608334
  H         9.4243196760        3.2233122712        3.0114800903
  H         9.3215799532        1.4719750426        3.2688388908
 Pb        -0.3456830772        4.8736807429       -0.0928609866
 Br         2.5064983129        5.0671004220        0.3462124544
 Br        -1.0603030562        7.3554298514       -1.2772190641
 Br        -1.3590018152        5.8337397498        2.3054682064
  C         1.3918325209        6.8310351034        2.7802969618
  N         1.3382500659        7.6914648892        1.5859559292
  H         1.2289021096        8.6896902114        1.8570591160
  H         0.5997779763        7.4127414133        0.8994346147
  H         2.2462652194        7.6240370972        1.1006885035
  H         0.7757739045        7.2736082849        3.5624791778
  H         2.4234403017        6.8462757566        3.1275003109
  H         1.1273749369        5.8135835591        2.4676573225
 Pb         5.3972890666        4.9019805994       -0.1326177953
 Br         8.2752504149        4.7548033205       -0.4341580290
 Br         4.7203248385        7.4029554130        1.0003400963
 Br         6.2927369345        3.9295018982        2.3123130542
  C         7.6446034193        7.4248195063        2.9129716567
  N         7.7533894008        7.4561634746        1.4263114169
  H         7.5448778587        8.3843062269        1.0250564089
  H         7.0868041066        6.7894033460        0.9994859643
  H         8.6955509698        7.1826564210        1.0950494297
  H         7.1152630165        8.3002307468        3.2430363328
  H         8.6368087383        7.4374582381        3.3554651966
  H         7.1374983068        6.5202175327        3.1921970385
 Pb        -0.3097589053       -0.2606332524        4.6591268968
 Br         2.4994953083       -0.4274081669        3.9721401142
 Br         0.3362499386        2.2916760254        3.5546995555
 Br         0.5675399177        0.6960606249        7.1124886876
  C         3.1060218592        2.2883078083        7.6456884841
  N         2.9800148877        2.2177022341        6.1618865606
  H         3.0866338607        3.1437755725        5.7083633651
  H         2.0685366548        1.8179776970        5.8746086787
  H         3.7033768322        1.5987335150        5.7523591840
  H         2.1261400884        2.3186201283        8.1040140546
  H         3.6634735218        3.1740698999        7.9244693717
  H         3.6223191288        1.3972009177        7.9791470780
 Pb         5.3572449691       -0.2233905066        4.7359525895
 Br         8.2729799068       -0.1904201795        5.3025646433
 Br         6.0752213897        2.2907845810        5.8939376501
 Br         4.5194802251       -1.1613418448        7.1849352971
  C         9.3116896432        2.3240530169        7.6570144953
  N         9.5972707940        2.3312636065        6.2125195061
  H         9.2840949672        3.2310149730        5.8096448854
  H         9.0249790031        1.5903609879        5.7531290560
  H        10.5751452787        2.1654789024        5.9405087511
  H         8.6550452833        3.1672569083        7.8461798754
  H        10.1940637654        2.4386824001        8.2919748870
  H         8.8258448120        1.3893205046        7.8914354881
 Pb        -0.2907591279        4.8340562854        4.6927692899
 Br         2.5745134616        4.7906924907        4.3368755309
 Br        -0.9977105164        7.3341453997        5.8368175709
 Br         0.5816224517        3.9145218425        7.1650830422
  C         1.9145949366        7.4120140355        7.7661174355
  N         2.0689442076        7.5826888609        6.2932116130
  H         2.0497428405        8.5690514364        5.9916491794
  H         1.3138529143        7.0849860799        5.7921995713
  H         2.9719060226        7.1903581449        5.9665473802
  H         1.3084090191        8.2099474892        8.1545145681
  H         2.8917205843        7.4566329539        8.2406853283
  H         1.4540024619        6.4512125343        7.9502417003
 Pb         5.4145125853        4.7992709471        4.7966409571
 Br         8.3050430689        4.8747917919        5.1652013216
 Br         4.7041641070        7.3075184892        3.6110682897
 Br         4.3251680348        5.7820927509        7.1771341190
  C         7.2303387577        6.5474870395        7.4319431444
  N         6.9642746543        7.3765969026        6.2497992568
  H         7.2684934990        8.3563804009        6.4419175378
  H         5.9660962673        7.3866895702        5.9791987942
  H         7.4758627539        7.0135369302        5.4306693125
  H         6.7958745389        7.0609641588        8.2859211764
  H         8.3001102270        6.4676992370        7.5530311341
  H         6.8489280851        5.5324205092        7.2546918047
      96
 i =      110, E =      -806.1997278842
 Pb        -0.4095924509       -0.1511071411       -0.1910109586
 Br         2.5119892221       -0.0149809809        0.3871574058
 Br         0.3150210357        2.3561749040        0.9851962488
 Br        -1.3299411688       -1.1392838224        2.2305298977
  C         3.6022024116        2.1994898949        2.8012113963
  N         3.8066421382        2.5009368577        1.3770675914
  H         3.5253146298        3.4767099614        1.1740253242
  H         3.1444898122        1.8801084616        0.8522658993
  H         4.7350967347        2.2730022861        1.0008790004
  H         2.7836401052        2.8445570336        3.1226340400
  H         4.4591274481        2.4562097135        3.4290149711
  H         3.3514093108        1.1598171381        2.8836720970
 Pb         5.4187800914       -0.1561965236       -0.1537986718
 Br         8.1998645703       -0.4361862304       -0.9458284231
 Br         6.0558835086        2.3774366794       -1.2546818747
 Br         6.3064325817        0.7607151964        2.3001949161
  C         8.8305901643        2.3499230862        2.8150576017
  N         8.6944912668        2.1809305744        1.3324545026
  H         9.0981186891        2.9849732123        0.8114283878
  H         7.7121570035        2.0608803791        1.0344711097
  H         9.1816578661        1.3231033360        1.0031173787
  H         7.8581930403        2.4631818989        3.2737857505
  H         9.4044775069        3.2480986761        3.0132981693
  H         9.3178525079        1.4723580139        3.2284488664
 Pb        -0.3414539825        4.8920206695       -0.0745909403
 Br         2.5118520517        5.0454524503        0.4039846285
 Br        -1.0482031757        7.3841590503       -1.2602304993
 Br        -1.4362997188        5.8329542486        2.3047372782
  C         1.3294109107        6.8393985555        2.7647817079
  N         1.3388861209        7.6897224259        1.5611891809
  H         1.2796948009        8.7014066398        1.8190164949
  H         0.6056410347        7.4457368418        0.8616735207
  H         2.2558780855        7.5728224289        1.0926328405
  H         0.7006239841        7.3131477307        3.5257824270
  H         2.3673614145        6.8422306530        3.1233641066
  H         1.0349334832        5.8251098640        2.4495786666
 Pb         5.3955661822        4.9241160439       -0.1246483580
 Br         8.2681319517        4.8347616396       -0.4800721195
 Br         4.7171190577        7.4401974389        0.9882978548
 Br         6.3392569722        3.9584709224        2.3007989112
  C         7.6145416638        7.4732075730        2.9039353117
  N         7.7418539842        7.5086970993        1.4187975021
  H         7.5536512654        8.4461723275        1.0268295072
  H         7.0554194763        6.8684293022        0.9918736858
  H         8.6795372462        7.2162877250        1.0861796158
  H         7.0416253713        8.3269851694        3.2329160479
  H         8.6019030163        7.5530766305        3.3600006248
  H         7.1464247043        6.5479556194        3.1784969335
 Pb        -0.3174835930       -0.2619299712        4.6301296718
 Br         2.4817880255       -0.4544048966        3.9445235651
 Br         0.3339917319        2.2949444338        3.5375085690
 Br         0.5871167647        0.7032376560        7.0694378944
  C         3.1010790024        2.2882772054        7.6080021848
  N         2.9846722002        2.2336017126        6.1206075048
  H         3.1275933957        3.1523411693        5.6620932027
  H         2.0629837718        1.8686561674        5.8206293329
  H         3.6884984367        1.5935795236        5.7149004639
  H         2.1186680959        2.2659491871        8.0662961371
  H         3.6285367155        3.1909557686        7.9056429366
  H         3.6518231994        1.4099019591        7.9235117358
 Pb         5.3440526560       -0.2197024667        4.7044066735
 Br         8.2617591482       -0.1679081880        5.2713797550
 Br         6.0830536632        2.2957215201        5.8654723202
 Br         4.4586336834       -1.1499376143        7.1421024253
  C         9.3349984107        2.3632348494        7.6529536607
  N         9.6042926836        2.3407570264        6.2085767784
  H         9.2904426451        3.2292650337        5.7939796077
  H         9.0323666693        1.5833841076        5.7679599305
  H        10.5809376962        2.1752814840        5.9561736695
  H         8.6539832625        3.1927514419        7.8250088968
  H        10.2205273664        2.5367354089        8.2767828229
  H         8.8721522584        1.4214161845        7.9287048181
 Pb        -0.2771344698        4.8499656797        4.6728671252
 Br         2.5872313912        4.7771430795        4.2263392215
 Br        -1.0004399151        7.3621566441        5.8028806112
 Br         0.6442016020        3.9580982729        7.1408190053
  C         1.9297807054        7.3887775460        7.7468173136
  N         2.0462698046        7.5495475622        6.2642558634
  H         2.0211246243        8.5314091065        5.9603717571
  H         1.2794114838        7.0462017111        5.7832838878
  H         2.9456924638        7.1536566260        5.9279678876
  H         1.3463493501        8.2030625758        8.1539503692
  H         2.9153583095        7.4203363111        8.2020482801
  H         1.4522389175        6.4354144619        7.9517137440
 Pb         5.4176722920        4.8096438405        4.7726040365
 Br         8.3078366393        4.9029856516        5.2277194015
 Br         4.6727929186        7.3278011917        3.5923168044
 Br         4.3037748272        5.7749881401        7.1397892301
  C         7.1780756275        6.6737126299        7.4208952915
  N         6.9165304871        7.4350592161        6.1924126167
  H         7.2434185896        8.4234819878        6.3361492673
  H         5.9116406365        7.4407181651        5.9527217015
  H         7.4028575502        7.0146466156        5.3780761193
  H         6.6961389622        7.2012311312        8.2412345548
  H         8.2523598016        6.6500482031        7.5779523027
  H         6.8346717772        5.6379595577        7.2599086831
      96
 i =      111, E =      -806.2038015097
 Pb        -0.4103121935       -0.1454807960       -0.1997618366
 Br         2.5042337297        0.0025299544        0.4312220754
 Br         0.3181963151        2.3689585551        0.9846007770
 Br        -1.3504188062       -1.1483037361        2.2025927460
  C         3.6787185360        2.1130846771        2.7904057037
  N         3.8693718912        2.5159243378        1.3844042943
  H         3.5399813722        3.4931276699        1.2396392413
  H         3.2319453205        1.8924353909        0.8349614522
  H         4.8040368429        2.3469704104        0.9936203276
  H         2.7886721972        2.6605905779        3.1435546534
  H         4.5132544194        2.4454055645        3.4251788113
  H         3.5191007870        1.0375477210        2.7941179684
 Pb         5.4048843879       -0.1441442876       -0.1688252287
 Br         8.1712783401       -0.4437935552       -1.0063266460
 Br         6.0517840856        2.4084110463       -1.2384577733
 Br         6.3544517760        0.7511206605        2.2710390834
  C         8.8161760264        2.3576327114        2.7883331245
  N         8.6802883500        2.2245964028        1.2893164654
  H         9.0919756945        3.0392838521        0.7966918585
  H         7.6935072865        2.1292127434        0.9825328258
  H         9.1582509537        1.3787841223        0.9401407013
  H         7.8435715265        2.4360019418        3.2535492431
  H         9.3665903401        3.2627409637        3.0130640559
  H         9.3216665276        1.4671339030        3.1694127381
 Pb        -0.3357190762        4.9208079444       -0.0463533626
 Br         2.5158074792        5.0330991075        0.4723927324
 Br        -1.0306586635        7.4252774616       -1.2403588384
 Br        -1.5203025899        5.8299773246        2.3061168592
  C         1.2654290374        6.8726128931        2.7249614685
  N         1.3221487040        7.7004374061        1.5107469115
  H         1.3024381242        8.7213942431        1.7700955760
  H         0.6036319482        7.4742070757        0.8043452581
  H         2.2403421892        7.5415463847        1.0561103161
  H         0.6116907132        7.3493427534        3.4592713386
  H         2.2791559604        6.8978702420        3.1182616338
  H         0.9874043857        5.8625082361        2.4062261931
 Pb         5.3918768035        4.9648785783       -0.1085416663
 Br         8.2542785510        4.9274842449       -0.5238070627
 Br         4.6996052926        7.5002509055        0.9757019765
 Br         6.3974245057        4.0046343095        2.2890125393
  C         7.5651106159        7.5393513561        2.8899240337
  N         7.7147614139        7.5811632180        1.4066543339
  H         7.5529282082        8.5284636183        1.0225313736
  H         7.0121687793        6.9655723550        0.9748640543
  H         8.6467499659        7.2632059804        1.0764243639
  H         6.9302680346        8.3486061912        3.2128389240
  H         8.5437898255        7.6959752336        3.3674000870
  H         7.1496406833        6.5872284928        3.1595638219
 Pb        -0.3334285570       -0.2638421324        4.5895683845
 Br         2.4480583885       -0.4800270094        3.9024352881
 Br         0.3298269541        2.3033584509        3.5173371904
 Br         0.6222409234        0.7102037479        7.0068194524
  C         3.0976394933        2.3022532824        7.5538150594
  N         2.9919553559        2.2684846562        6.0626152633
  H         3.1743392442        3.1758503198        5.6004357783
  H         2.0640485169        1.9376120372        5.7491135969
  H         3.6747442280        1.6010248044        5.6652587489
  H         2.1161711435        2.2250900440        8.0089028386
  H         3.5878175608        3.2190719072        7.8791777804
  H         3.6766225092        1.4388841108        7.8519124863
 Pb         5.3108703687       -0.2114648500        4.6597851148
 Br         8.2283150447       -0.1392355206        5.2393451062
 Br         6.0844882462        2.3072904832        5.8245460631
 Br         4.3632444650       -1.1290228665        7.0789784053
  C         9.3447524201        2.4034094594        7.6405465776
  N         9.6204579927        2.3534627061        6.1999280660
  H         9.2876157722        3.2330690743        5.7607134138
  H         9.0572987151        1.5858141311        5.7705235242
  H        10.5904976742        2.2017166607        5.9677642206
  H         8.6296539333        3.2179521404        7.7924703983
  H        10.2347527881        2.6515857480        8.2397994024
  H         8.9179543311        1.4551878816        7.9430633332
 Pb        -0.2661562469        4.8729748280        4.6441066589
 Br         2.5988360125        4.7598741419        4.0775733378
 Br        -1.0104724300        7.4019425502        5.7509598362
 Br         0.7150829645        4.0090907378        7.1009232201
  C         1.9323454713        7.3880742814        7.7138163830
  N         2.0052451840        7.5193292190        6.2185507439
  H         1.9650421230        8.4924201727        5.8894861872
  H         1.2296261383        6.9949386921        5.7651889467
  H         2.8897359904        7.1115581253        5.8611717593
  H         1.3789985262        8.2220206898        8.1326976981
  H         2.9368051847        7.4020566729        8.1342590434
  H         1.4516652857        6.4476302525        7.9485011544
 Pb         5.4140229213        4.8312814318        4.7357751378
 Br         8.2965295270        4.9389509668        5.2987289834
 Br         4.6292271736        7.3661550021        3.5711799754
 Br         4.2646098570        5.7752866381        7.0876639110
  C         7.1082916486        6.8221920239        7.3913821515
  N         6.8456920212        7.5127896316        6.1121590190
  H         7.2010840404        8.5068192261        6.2011711287
  H         5.8373826658        7.5158002417        5.9019545063
  H         7.3142444386        7.0204514578        5.3236298479
  H         6.5656897942        7.3635939401        8.1712944163
  H         8.1764673533        6.8780315869        7.6036887245
  H         6.8096302728        5.7637059757        7.2507613390
      96
 i =      112, E =      -806.2095022711
 Pb        -0.4049658109       -0.1340967195       -0.1992894068
 Br         2.5023052785        0.0118029945        0.4776982288
 Br         0.3321982957        2.3850075585        0.9759192934
 Br        -1.3737264082       -1.1470917995        2.1796671797
  C         3.7656333455        2.0432879550        2.7898418265
  N         3.9165081844        2.5371871147        1.4039444454
  H         3.5708566498        3.5178456958        1.3244719620
  H         3.3078415182        1.9210947789        0.8183703875
  H         4.8615083528        2.4266360293        0.9953407796
  H         2.8004644253        2.4754302076        3.1660564788
  H         4.5689123048        2.4582013909        3.4265914161
  H         3.7124423332        0.9431472465        2.7136528814
 Pb         5.3963697408       -0.1398824822       -0.1929823560
 Br         8.1530177972       -0.4388263561       -1.0555669518
 Br         6.0698917474        2.4303966339       -1.2296453546
 Br         6.4128784241        0.7294789442        2.2351819396
  C         8.8141923785        2.3654429323        2.7625975915
  N         8.6726883445        2.2750437928        1.2586967095
  H         9.0982518749        3.0980646324        0.7838563263
  H         7.6874195013        2.2010237301        0.9464341389
  H         9.1349766157        1.4239287759        0.8875702219
  H         7.8433618550        2.4178021668        3.2315917501
  H         9.3475173856        3.2698334713        3.0081645220
  H         9.3215058490        1.4694551970        3.1142528139
 Pb        -0.3225640820        4.9505441934       -0.0289258306
 Br         2.5236869333        5.0252232471        0.5154934607
 Br        -1.0299363782        7.4621242878       -1.2314207640
 Br        -1.6018884151        5.8038063158        2.3055101332
  C         1.1990019903        6.8812699280        2.6975005084
  N         1.2929668308        7.7036731293        1.4823617836
  H         1.2938111670        8.7262238412        1.7344328212
  H         0.5913087890        7.4831636203        0.7584568625
  H         2.2112280367        7.5218687525        1.0300239918
  H         0.5153359084        7.3654866570        3.3968748058
  H         2.1994622368        6.9071195161        3.1314078888
  H         0.9325014973        5.8651605031        2.3663382809
 Pb         5.3953082459        4.9930307683       -0.1085408847
 Br         8.2535985798        4.9948050992       -0.5666891692
 Br         4.6715901450        7.5354598890        0.9466835910
 Br         6.4594007252        4.0567920139        2.2699421731
  C         7.5255341968        7.5851958588        2.8762725936
  N         7.6694101132        7.6521432308        1.4005377880
  H         7.5360419343        8.6103115391        1.0267237627
  H         6.9595927922        7.0439512253        0.9578151504
  H         8.5898486655        7.3042321381        1.0683463460
  H         6.8409963677        8.3557140734        3.1946189505
  H         8.4909021507        7.8016763960        3.3626415072
  H         7.1639239400        6.6075116955        3.1570368657
 Pb        -0.3479294686       -0.2675586712        4.5620693072
 Br         2.4188559890       -0.5023083120        3.8705752877
 Br         0.3380073253        2.3075143486        3.5087931241
 Br         0.6505218388        0.7046566558        6.9605267002
  C         3.1106155799        2.3034523778        7.5161677259
  N         3.0071241050        2.2878219552        6.0218120110
  H         3.2304635487        3.1898888560        5.5616117989
  H         2.0675146784        2.0024862262        5.7011401384
  H         3.6637961098        1.5927401322        5.6228175080
  H         2.1331058373        2.1949555749        7.9651290571
  H         3.5697093217        3.2256592379        7.8614858445
  H         3.7109670248        1.4495578867        7.8025309481
 Pb         5.2843443378       -0.2021353374        4.6118701297
 Br         8.1966159829       -0.1082979824        5.2099266542
 Br         6.0927758789        2.3139948655        5.7666753525
 Br         4.2816942814       -1.1044031088        7.0148257148
  C         9.3688497245        2.4441166985        7.6418086489
  N         9.6383331318        2.3645969672        6.2025982838
  H         9.2928850970        3.2329313634        5.7457143357
  H         9.0879842210        1.5804153778        5.7866278964
  H        10.6176462606        2.2406311657        5.9788018613
  H         8.6284025523        3.2371963555        7.7805747487
  H        10.2653058076        2.7503968000        8.2097164640
  H         8.9761851186        1.4919783114        7.9709818503
 Pb        -0.2573337468        4.8875502672        4.6176760931
 Br         2.6129776144        4.7351421758        3.9559486609
 Br        -1.0295255956        7.4243986522        5.7043158212
 Br         0.7859026125        4.0658595282        7.0664509060
  C         1.9243263133        7.3906690304        7.6973037828
  N         1.9559997033        7.4876781575        6.1960711721
  H         1.9081168568        8.4544217807        5.8343797534
  H         1.1770133030        6.9524965993        5.7601360148
  H         2.8240340129        7.0646875222        5.8243533004
  H         1.3921641504        8.2459196459        8.1117949543
  H         2.9337871372        7.3969692371        8.0903844872
  H         1.4450763309        6.4613675752        7.9566471941
 Pb         5.4135888243        4.8470614517        4.6961579211
 Br         8.2896257729        4.9599143063        5.3591498847
 Br         4.5867276093        7.3943486402        3.5487800074
 Br         4.2187059999        5.7526716434        7.0391230038
  C         7.0257734491        6.9317457901        7.3789685533
  N         6.7829192243        7.5637813810        6.0657681034
  H         7.1313334136        8.5554267478        6.0973431555
  H         5.7694074090        7.5711825696        5.8763308336
  H         7.2378105777        7.0258359431        5.2982814695
  H         6.4363936562        7.4824616688        8.1181183159
  H         8.0927275026        7.0525911168        7.6201255635
  H         6.7763680536        5.8619123576        7.2443841518
      96
 i =      113, E =      -806.2179016797
 Pb        -0.3903744384       -0.1282938870       -0.1759598930
 Br         2.5051980076        0.0245565823        0.5292233110
 Br         0.3461858143        2.3983211182        0.9765879639
 Br        -1.4077887190       -1.1299632809        2.1880409137
  C         3.7907377490        2.0375131337        2.7808133004
  N         3.9213256061        2.5679413549        1.4255088914
  H         3.6186137798        3.5551165887        1.4104221915
  H         3.3590686297        1.9891192550        0.7734052330
  H         4.8913617079        2.5079953451        1.0387569404
  H         2.7764822078        2.3550998876        3.1445845869
  H         4.5388845842        2.4922839448        3.4322482493
  H         3.8068017549        0.9462998148        2.6166743492
 Pb         5.3789013618       -0.1392854401       -0.2035283983
 Br         8.1456429593       -0.4262851913       -1.0650670906
 Br         6.1083118647        2.4322584104       -1.2366920630
 Br         6.4507250644        0.6989982903        2.2143395482
  C         8.8227940015        2.3439533923        2.7498891941
  N         8.6711229796        2.2576393550        1.2490860040
  H         9.0910218284        3.0809655534        0.7968889844
  H         7.6746735186        2.2222030624        0.9527850598
  H         9.1297049094        1.4134839379        0.8644134338
  H         7.8495760163        2.3531803900        3.2267565004
  H         9.3279488074        3.2568846397        2.9960610982
  H         9.3434164195        1.4682321320        3.0792604454
 Pb        -0.3054095292        4.9698687852       -0.0317538587
 Br         2.5446620440        5.0554175210        0.4938315896
 Br        -1.0563050078        7.4691246301       -1.2301712596
 Br        -1.6000356905        5.7644721902        2.3087723972
  C         1.2032444460        6.8975713893        2.6829529184
  N         1.2405435870        7.7054687652        1.4728533971
  H         1.1888530230        8.7076400757        1.7368658412
  H         0.5503853870        7.4319083216        0.7546117638
  H         2.1395472303        7.5752334418        0.9820586145
  H         0.4656540685        7.3208189441        3.3439495684
  H         2.1701172543        6.9726747639        3.1597084224
  H         1.0333676707        5.8611798919        2.3442097113
 Pb         5.4199999709        4.9924680027       -0.1274317857
 Br         8.2745044135        4.9594254413       -0.5738488539
 Br         4.6401408634        7.5236180215        0.9228427397
 Br         6.5003220165        4.1012977424        2.2574541717
  C         7.5151243888        7.5592547674        2.8724131561
  N         7.6216151484        7.6295485267        1.3994855156
  H         7.5104244333        8.5920328276        1.0344827462
  H         6.9310459385        7.0239355444        0.9306842961
  H         8.5447722523        7.2966612908        1.0787797857
  H         6.8163849918        8.3072016609        3.1756107839
  H         8.4579185564        7.7720295018        3.3506096181
  H         7.1698686892        6.5773067805        3.1722902057
 Pb        -0.3713611753       -0.2626347161        4.5788670157
 Br         2.4053004174       -0.4733978548        3.8714773150
 Br         0.3545640925        2.3039103298        3.5347607091
 Br         0.6660265929        0.6886302310        6.9707255093
  C         3.1491577706        2.3122369344        7.5287775429
  N         3.0200478203        2.2961879667        6.0369848914
  H         3.2326720955        3.2000640860        5.5968638219
  H         2.0726318039        2.0301711053        5.7339093807
  H         3.6539455079        1.5914426884        5.6143547830
  H         2.1758540317        2.2339563287        7.9728531418
  H         3.6005435750        3.2205043506        7.8652515954
  H         3.7160220591        1.4588589636        7.8213957347
 Pb         5.2774325447       -0.1867709984        4.5859662158
 Br         8.1576237175       -0.0959439816        5.2096271405
 Br         6.0922169306        2.3226756476        5.7276458584
 Br         4.2411449620       -1.0826996099        6.9944703409
  C         9.3588516447        2.4303664361        7.6432182052
  N         9.6355212547        2.3617363539        6.2135954797
  H         9.3016750311        3.2283915226        5.7639552196
  H         9.1120905466        1.5717874843        5.7887755509
  H        10.6410116823        2.2716243022        5.9892349118
  H         8.6169200529        3.2063158856        7.8005760308
  H        10.2434597418        2.7285284679        8.1923647592
  H         8.9741718594        1.4831653395        7.9626638352
 Pb        -0.2567141109        4.8706856239        4.6098565899
 Br         2.6201530833        4.7103952529        3.9306903640
 Br        -1.0562301844        7.4026565269        5.6925778224
 Br         0.7912706716        4.0790223668        7.0573501718
  C         1.8863106329        7.4352446882        7.6996924772
  N         1.9228495087        7.4742995663        6.2054178449
  H         1.8620830474        8.4315689216        5.8024938509
  H         1.1571799985        6.9263826842        5.7716583359
  H         2.7789963742        7.0334493187        5.8465901378
  H         1.3629373623        8.3051304373        8.0729978635
  H         2.8835399719        7.4330402839        8.0922601067
  H         1.4109331139        6.5167280262        7.9818047005
 Pb         5.4062314725        4.8605577875        4.6714107752
 Br         8.2784047048        4.9387007122        5.3669597431
 Br         4.5659842009        7.4022601828        3.5416370701
 Br         4.1769931702        5.7163935432        7.0243336400
  C         6.9679890294        6.8964894646        7.3928218275
  N         6.7455519638        7.5292772898        6.0913080939
  H         7.0853527303        8.5039371717        6.1249795653
  H         5.7442895886        7.5476626855        5.8739471644
  H         7.2456052415        7.0170785556        5.3726714052
  H         6.3695307234        7.4152375011        8.1218680276
  H         8.0319268285        7.0133368723        7.6354720756
  H         6.7439786751        5.8428848714        7.2319530256
      96
 i =      114, E =      -806.2239226706
 Pb        -0.3941952780       -0.1075044393       -0.1668734315
 Br         2.5144655932        0.0210750687        0.5161146139
 Br         0.3734456586        2.4082050642        0.9824989014
 Br        -1.4219262416       -1.1143375871        2.1735216621
  C         3.8482957687        1.9622289555        2.7794771338
  N         3.9539079515        2.5412443872        1.4354978950
  H         3.6299302605        3.5330736685        1.4632270099
  H         3.3805346199        1.9907546893        0.7797292391
  H         4.9255706092        2.4969002582        1.0385509329
  H         2.8392868446        2.2227118300        3.1740324310
  H         4.5749852764        2.4390303997        3.4332507458
  H         3.9274062303        0.8785460587        2.5982267660
 Pb         5.4050440354       -0.1402105969       -0.2076369564
 Br         8.1582669663       -0.4156651137       -1.0589704777
 Br         6.1452576012        2.4246143436       -1.2418922331
 Br         6.5196685057        0.6761622890        2.1895966125
  C         8.8679883632        2.3576911244        2.7270467943
  N         8.6982697631        2.2953669488        1.2282513836
  H         9.1423183223        3.1185958060        0.7886095410
  H         7.6967631123        2.3008135623        0.9365026821
  H         9.1362643610        1.4533446573        0.8243605966
  H         7.8924889783        2.3453670090        3.2145155034
  H         9.3631727836        3.2772971819        2.9820173153
  H         9.4061836310        1.4846629310        3.0315432471
 Pb        -0.2993131267        4.9791209175       -0.0232268793
 Br         2.5546275557        5.0357338485        0.5146110877
 Br        -1.0769906028        7.4733259177       -1.2299849930
 Br        -1.6656506217        5.7390170901        2.2960000093
  C         1.1251490490        6.8639034759        2.6735154643
  N         1.2134566989        7.6972308754        1.4611562489
  H         1.2041159006        8.7066121443        1.7292158767
  H         0.4919920194        7.4611400394        0.7416675045
  H         2.1424924881        7.5241806373        1.0048289010
  H         0.3994637823        7.3321331564        3.3329661131
  H         2.0985882804        6.8684008950        3.1710340034
  H         0.9191286794        5.8185260607        2.3431409494
 Pb         5.4226009278        4.9857430036       -0.1410894155
 Br         8.2872337317        4.9937175773       -0.6289398049
 Br         4.6084459805        7.5097960879        0.9022638039
 Br         6.5512491970        4.1176036808        2.2420744550
  C         7.4862798063        7.5546821636        2.8623697082
  N         7.5935488142        7.6371053626        1.3944204184
  H         7.5053930036        8.6072574173        1.0341829369
  H         6.9033096566        7.0397284346        0.9040808344
  H         8.5166637550        7.3043123384        1.0823722770
  H         6.7678519369        8.2972884409        3.1591864705
  H         8.4237958109        7.7956000730        3.3336927326
  H         7.1663480473        6.5551845106        3.1559145574
 Pb        -0.3639631002       -0.2788025288        4.5559062241
 Br         2.4011094460       -0.4875299647        3.8533641181
 Br         0.3703573453        2.2896075652        3.5115272843
 Br         0.6855232474        0.6907623267        6.9310018971
  C         3.1879794921        2.2780455250        7.4776838836
  N         3.0414513993        2.2736684600        5.9931937918
  H         3.2911013905        3.1824085656        5.5663314208
  H         2.0642659443        2.0383622367        5.7073764685
  H         3.6399022875        1.5227890240        5.5555980391
  H         2.2128755288        2.1642351210        7.9368630128
  H         3.6138950895        3.2124719803        7.8113702136
  H         3.7792526126        1.4330662041        7.7725631847
 Pb         5.2672021821       -0.1750350846        4.5478705748
 Br         8.1609617683       -0.0930502698        5.1706727455
 Br         6.1283291273        2.3243447276        5.6803117536
 Br         4.2169456342       -1.0561960796        6.9432225093
  C         9.4322743053        2.4548481603        7.6242779378
  N         9.6930334168        2.3473406754        6.1860907897
  H         9.3431866746        3.2020713766        5.7101097268
  H         9.1641632030        1.5572062243        5.7858316162
  H        10.6942906433        2.2571309823        5.9399955398
  H         8.6664459152        3.2244360802        7.7611009429
  H        10.3165478937        2.7844247219        8.1694078095
  H         9.0741474444        1.5011471994        7.9761743344
 Pb        -0.2517752824        4.8593259532        4.5740201733
 Br         2.6281051121        4.6609045143        3.8725848581
 Br        -1.0757795326        7.3784780358        5.6634172493
 Br         0.8367606153        4.1093960661        7.0184956395
  C         1.8614190152        7.4257179513        7.6721152713
  N         1.8993886462        7.4554876565        6.1858032054
  H         1.8517350035        8.4109813006        5.7861184176
  H         1.1370980819        6.9054259993        5.7524597066
  H         2.7574900560        7.0061068580        5.8376997413
  H         1.3660554998        8.3229739234        8.0404660064
  H         2.8647339964        7.3806017319        8.0659308527
  H         1.3643659432        6.5199464411        7.9644851960
 Pb         5.4048951663        4.8639725146        4.6439864438
 Br         8.2929636563        4.9438954282        5.3711534452
 Br         4.5308219209        7.4038796092        3.5138292523
 Br         4.1369459763        5.6811175690        6.9828826974
  C         6.9022560827        6.9310699499        7.3597558939
  N         6.6782450220        7.5605454674        6.0598686560
  H         7.0633107552        8.5348787289        6.0748934715
  H         5.6818537690        7.5701889406        5.8421249450
  H         7.1532742264        6.9922783858        5.3289837574
  H         6.2941791078        7.4444463955        8.0963693554
  H         7.9722504997        7.0698210101        7.6174981773
  H         6.7323183987        5.8595296916        7.1917869282
      96
 i =      115, E =      -806.2284941913
 Pb        -0.3940952283       -0.1013340740       -0.1801345160
 Br         2.5099029998        0.0428138434        0.5151669549
 Br         0.3718676054        2.4092312724        0.9819795225
 Br        -1.4477740597       -1.1075603386        2.1607218032
  C         3.8620919825        1.9327931739        2.7617683656
  N         3.9803503521        2.5583256652        1.4357733949
  H         3.6405159276        3.5494442548        1.4771380004
  H         3.3975167250        2.0188079476        0.7717060577
  H         4.9417362011        2.4935498825        1.0587187360
  H         2.8466256961        2.1478518509        3.1580099957
  H         4.5666792102        2.4451169317        3.4310370653
  H         3.9996680774        0.8429520879        2.5741522556
 Pb         5.3924630929       -0.1386111081       -0.1976893786
 Br         8.1563098641       -0.4289785858       -1.0711904934
 Br         6.1471492254        2.4270298133       -1.2344321796
 Br         6.5607692363        0.6720849548        2.1872138942
  C         8.8634494568        2.3385134197        2.7215706888
  N         8.7082848886        2.3052140119        1.2379369200
  H         9.1577907170        3.1273385994        0.7830414961
  H         7.7322156249        2.2881862361        0.9293230724
  H         9.1338640144        1.4364473368        0.8259569913
  H         7.9026021832        2.3412786651        3.2109349728
  H         9.3676621229        3.2507069593        2.9810661361
  H         9.4087639799        1.4646094018        3.0219715730
 Pb        -0.3043062930        4.9807354989       -0.0183800051
 Br         2.5533135749        5.0272621625        0.5070753361
 Br        -1.0727441726        7.4749260106       -1.2235939352
 Br        -1.6759078694        5.7547262486        2.2856834422
  C         1.1102125959        6.8817775300        2.6577084490
  N         1.2153099636        7.6966143709        1.4345672849
  H         1.1829879630        8.6997833013        1.7122916058
  H         0.4684255986        7.4628497148        0.7380363736
  H         2.1401011226        7.5298470715        0.9845231321
  H         0.3868340546        7.3437117034        3.3190237517
  H         2.0738091215        6.9226717747        3.1526810736
  H         0.9301996183        5.8317876808        2.3293891799
 Pb         5.4211374236        4.9881291490       -0.1397827159
 Br         8.2872370946        5.0034180130       -0.6374227855
 Br         4.5939546921        7.5134033761        0.9019319149
 Br         6.5592793819        4.1237016837        2.2394983705
  C         7.4854354432        7.5543036365        2.8590122545
  N         7.6089080692        7.6310877062        1.3852042311
  H         7.5080540340        8.5970985668        1.0267661575
  H         6.9019511696        7.0368020076        0.9055402617
  H         8.5326819355        7.2917444065        1.0714444553
  H         6.7677496682        8.2937888364        3.1665268320
  H         8.4301844566        7.8094488377        3.3252353716
  H         7.1707477533        6.5531530147        3.1446497520
 Pb        -0.3693869112       -0.2836031991        4.5437153544
 Br         2.4020022465       -0.4920956859        3.8260453021
 Br         0.3835032532        2.2826245260        3.5005067728
 Br         0.7031838552        0.6916429146        6.9049886381
  C         3.1762352770        2.2876113009        7.4661509385
  N         3.0458214943        2.2746150290        5.9786739505
  H         3.3052645629        3.1838777751        5.5500668165
  H         2.0705112886        2.0520430534        5.6901603169
  H         3.6504129566        1.5613503160        5.5409276183
  H         2.2015680332        2.1701884141        7.9287961318
  H         3.6180028051        3.2122459532        7.7955975982
  H         3.7834406642        1.4404054685        7.7522141109
 Pb         5.2737218194       -0.1721147257        4.5264752257
 Br         8.1640763933       -0.0994529320        5.1729003968
 Br         6.1291705926        2.3298275748        5.6621194204
 Br         4.1910496925       -1.0288504097        6.9232807660
  C         9.4465394345        2.4534095136        7.5977165472
  N         9.7060770001        2.3593933172        6.1642854363
  H         9.3360731979        3.2120168825        5.6831757186
  H         9.1849213396        1.5420303427        5.7680112614
  H        10.6932919182        2.2487954248        5.9184638939
  H         8.6721657770        3.2110649669        7.7398635994
  H        10.3187884649        2.7833767968        8.1626325522
  H         9.0861385799        1.5007506221        7.9569963096
 Pb        -0.2554632670        4.8529191739        4.5495495632
 Br         2.6209949496        4.6531819424        3.8412831851
 Br        -1.0860658013        7.3761979249        5.6402052518
 Br         0.8277153216        4.1033782744        7.0005346211
  C         1.8701371218        7.4487491192        7.6376790735
  N         1.8900952740        7.4453935461        6.1437973632
  H         1.8419756074        8.3942301835        5.7569080856
  H         1.1067220274        6.8891014212        5.7411652039
  H         2.7594824669        7.0008771608        5.7960439863
  H         1.3724984062        8.3183398604        8.0080639315
  H         2.8791550218        7.4079484067        8.0350651893
  H         1.3773023765        6.5414565628        7.9612290141
 Pb         5.3958461066        4.8661857397        4.6306689243
 Br         8.2885294299        4.9392957559        5.3440140434
 Br         4.5259811742        7.4076917595        3.5001319886
 Br         4.1241673660        5.6952745889        6.9633497964
  C         6.8943174452        6.9483296890        7.3405537057
  N         6.6758278399        7.5695057333        6.0369777584
  H         7.0572063733        8.5434488649        6.0614671694
  H         5.6749488109        7.5735116292        5.8030238952
  H         7.1550848562        7.0022820610        5.3046167824
  H         6.2855124590        7.4660459767        8.0865519033
  H         7.9621388970        7.0878669823        7.6074381254
  H         6.7323574983        5.8678781841        7.1729603785
      96
 i =      116, E =      -806.2323057193
 Pb        -0.3904311147       -0.0913376411       -0.1852068252
 Br         2.5105490448        0.0528799636        0.5195984370
 Br         0.3849989110        2.4162083212        0.9827100166
 Br        -1.4660710333       -1.0988218198        2.1593221736
  C         3.8804065007        1.9169549674        2.7549145912
  N         3.9995724339        2.5596965941        1.4378895190
  H         3.6674617842        3.5511831038        1.5008474675
  H         3.4078194351        2.0400997637        0.7613300704
  H         4.9626329443        2.4943411096        1.0791788476
  H         2.8663739813        2.0954541535        3.1365153392
  H         4.5684459579        2.4284977873        3.4367802435
  H         4.0129487480        0.8392971866        2.5409925832
 Pb         5.3870840861       -0.1431610303       -0.1895877077
 Br         8.1591445469       -0.4262340765       -1.0762321522
 Br         6.1494346207        2.4170598728       -1.2350093277
 Br         6.5950322310        0.6562072670        2.1890589582
  C         8.8804566922        2.3390929689        2.7192898195
  N         8.7259569717        2.2970616617        1.2355390543
  H         9.1788762063        3.1171003011        0.7857803312
  H         7.7379136349        2.3037648687        0.9364548735
  H         9.1519439242        1.4429357501        0.8238853335
  H         7.9228803757        2.3253748584        3.2172921601
  H         9.3789707536        3.2515023363        2.9865075238
  H         9.4405642176        1.4712938603        3.0207001295
 Pb        -0.3077878693        4.9839935254       -0.0189490582
 Br         2.5546780169        5.0233567579        0.5110910869
 Br        -1.0861062035        7.4765112419       -1.2189432694
 Br        -1.6966988955        5.7589193250        2.2812303494
  C         1.0968866384        6.8829833992        2.6619858180
  N         1.2018847809        7.7023281977        1.4369866101
  H         1.1662264882        8.7035042246        1.7147484668
  H         0.4495049273        7.4631186443        0.7464056219
  H         2.1197913609        7.5311014506        0.9823822725
  H         0.3774825970        7.3594777408        3.3214414395
  H         2.0604950511        6.9408113146        3.1463564660
  H         0.9076870981        5.8291936507        2.3320666152
 Pb         5.4245251628        4.9761138195       -0.1472058608
 Br         8.2909360341        4.9881568778       -0.6489610617
 Br         4.5939823912        7.5047224467        0.9091877510
 Br         6.5704451027        4.1229038063        2.2336585856
  C         7.4832622221        7.5425721190        2.8563004155
  N         7.6120777786        7.6091318426        1.3778676663
  H         7.5062086103        8.5720738304        1.0195069844
  H         6.8972432226        7.0278848190        0.9026646205
  H         8.5391135597        7.2734456694        1.0656676101
  H         6.7746929574        8.2833183634        3.1696404041
  H         8.4324490881        7.7959928381        3.3203997516
  H         7.1682703422        6.5460950180        3.1350419710
 Pb        -0.3673559733       -0.2887443854        4.5428772644
 Br         2.4120908607       -0.5015622228        3.8106768410
 Br         0.4053722201        2.2769437349        3.4955018099
 Br         0.7272184389        0.6884069407        6.9020741473
  C         3.1827547394        2.2883958193        7.4665852006
  N         3.0501866026        2.2754349487        5.9832979511
  H         3.3122008825        3.1831824303        5.5509615339
  H         2.0836723869        2.0570589264        5.6957869613
  H         3.6489096431        1.5579579478        5.5416992361
  H         2.2146274205        2.1765222981        7.9360800843
  H         3.6274733085        3.2179939686        7.7880249401
  H         3.7973537466        1.4456706567        7.7476186021
 Pb         5.2942804076       -0.1762057397        4.5187418050
 Br         8.1775430341       -0.1056802501        5.1820664395
 Br         6.1385898373        2.3266433748        5.6620240147
 Br         4.1802032052       -1.0161668164        6.9230477156
  C         9.4615052539        2.4413281685        7.5911735081
  N         9.7200377280        2.3455240802        6.1560242070
  H         9.3517253680        3.1936140779        5.6842378794
  H         9.1954940540        1.5405739612        5.7661369460
  H        10.7063777103        2.2345781389        5.9071931161
  H         8.6831604359        3.1911594859        7.7338783661
  H        10.3293287423        2.7756193985        8.1631919727
  H         9.1025359296        1.4930921841        7.9374808714
 Pb        -0.2558981729        4.8461921260        4.5394760574
 Br         2.6155339865        4.6506484973        3.8313292811
 Br        -1.0922565164        7.3693281208        5.6356254783
 Br         0.8331051787        4.0975686330        6.9992565210
  C         1.8627756505        7.4465376247        7.6361284827
  N         1.8967786526        7.4334059247        6.1469510591
  H         1.8448001417        8.3809875503        5.7355895557
  H         1.1126552445        6.8898376869        5.7423415961
  H         2.7629204507        6.9965314651        5.7951504933
  H         1.3792087563        8.3524586963        7.9932675789
  H         2.8678141840        7.4219254278        8.0303869608
  H         1.3607878968        6.5507864443        7.9594189158
 Pb         5.3896896924        4.8595071769        4.6230543191
 Br         8.2854579948        4.9340080374        5.3340738283
 Br         4.5163339059        7.3985999501        3.4910341544
 Br         4.0987849189        5.6846865068        6.9585707157
  C         6.8902091069        6.9328399035        7.3453643617
  N         6.6695941904        7.5656409993        6.0457690770
  H         7.0504386721        8.5368417970        6.0814908698
  H         5.6605889742        7.5806582587        5.7965287752
  H         7.1571493642        7.0120506320        5.3124851868
  H         6.2826032886        7.4571767453        8.0865927346
  H         7.9344575748        7.0795405372        7.6169770145
  H         6.7033582401        5.8509293663        7.1660539762
      96
 i =      117, E =      -806.2356263124
 Pb        -0.3964656354       -0.0708396680       -0.1866849164
 Br         2.5142259516        0.0653287821        0.5290077103
 Br         0.4032948455        2.4269864088        0.9733497087
 Br        -1.4850114787       -1.0781882310        2.1470895539
  C         3.9217969294        1.8755133569        2.7534467548
  N         4.0261866850        2.5687999374        1.4575955258
  H         3.7188885868        3.5630564503        1.5685568149
  H         3.4217010368        2.0850841361        0.7559161155
  H         4.9857377753        2.5138745591        1.1021931899
  H         2.8744051945        1.9595564668        3.1117941634
  H         4.5770872323        2.4243816925        3.4461644366
  H         4.1068496345        0.8035647881        2.4843455943
 Pb         5.3986310666       -0.1474536419       -0.1925918068
 Br         8.1562860993       -0.4177277901       -1.0790178765
 Br         6.1626475770        2.4052750231       -1.2330597517
 Br         6.6531682662        0.6188757635        2.1761334355
  C         8.9044329780        2.3440398445        2.7151905291
  N         8.7471307589        2.3054630127        1.2281063494
  H         9.2079076678        3.1255480985        0.7948544411
  H         7.7500717315        2.3457748519        0.9355834962
  H         9.1689786213        1.4592101157        0.8132726390
  H         7.9445283435        2.3180713582        3.2138107092
  H         9.4019872612        3.2591354385        2.9989530732
  H         9.4581867817        1.4745690229        3.0181508265
 Pb        -0.3048458790        4.9886571002       -0.0162560317
 Br         2.5578382538        5.0129376178        0.5127076311
 Br        -1.0951377626        7.4868063082       -1.2121180145
 Br        -1.7201690894        5.7437788712        2.2735389623
  C         1.0685427822        6.8908846096        2.6621918421
  N         1.1640333883        7.7044522698        1.4306975834
  H         1.1437158241        8.7055572305        1.7127207976
  H         0.4080407479        7.4592799778        0.7436581610
  H         2.0741033915        7.5343527427        0.9685106001
  H         0.3323458429        7.3736708225        3.3044097621
  H         2.0336639274        6.9637912576        3.1572120008
  H         0.8817561570        5.8259473695        2.3253729072
 Pb         5.4232533018        4.9663820347       -0.1619120532
 Br         8.2963469722        4.9817424532       -0.6760599807
 Br         4.5787863750        7.4946744796        0.8883597776
 Br         6.5943516537        4.1320808792        2.2204830367
  C         7.4779205609        7.5273564148        2.8490596363
  N         7.5955946034        7.5987972529        1.3720081755
  H         7.4961228796        8.5631016079        1.0137824217
  H         6.8716124516        7.0255009380        0.9011698443
  H         8.5149825514        7.2520014313        1.0543055417
  H         6.7690275513        8.2643172139        3.1701290444
  H         8.4247090825        7.7860532348        3.3122798890
  H         7.1787709354        6.5291883824        3.1359909689
 Pb        -0.3548229871       -0.3006110984        4.5306759946
 Br         2.4100101926       -0.5150679048        3.7870324584
 Br         0.4334815222        2.2706613942        3.4912443413
 Br         0.7570856598        0.6770503843        6.8826742409
  C         3.2056223028        2.2905862557        7.4671362264
  N         3.0546132262        2.2854633472        5.9844336951
  H         3.3243273418        3.1924804602        5.5619212622
  H         2.0901736967        2.0905243831        5.6984659931
  H         3.6387022560        1.5468058652        5.5364409854
  H         2.2379752920        2.1777782009        7.9399061244
  H         3.6521184176        3.2121560752        7.7896704936
  H         3.7989861329        1.4514589575        7.7347207243
 Pb         5.2900736593       -0.1727811857        4.4995931590
 Br         8.1823525339       -0.1070715775        5.1851570600
 Br         6.1442415034        2.3253834199        5.6381512537
 Br         4.1511866112       -0.9923010027        6.8999082305
  C         9.4824841157        2.4261591211        7.5891871528
  N         9.7271585175        2.3363121402        6.1530335855
  H         9.3496373253        3.1776109407        5.6724266815
  H         9.2041886812        1.5337490342        5.7738246782
  H        10.7134413081        2.2357697136        5.8904319699
  H         8.6957567067        3.1754962924        7.7307543280
  H        10.3515973136        2.7866400002        8.1448522827
  H         9.1259004696        1.4793464661        7.9341367066
 Pb        -0.2520024865        4.8489493819        4.5181938642
 Br         2.6157188419        4.6409546900        3.7974485966
 Br        -1.1037250654        7.3610060360        5.6094776451
 Br         0.8387831816        4.1106626868        6.9863130454
  C         1.8575054338        7.4731271151        7.6242037559
  N         1.8852251846        7.4282734217        6.1353821586
  H         1.8292745503        8.3692739294        5.7079982793
  H         1.0988353002        6.8738005886        5.7441968863
  H         2.7436852836        6.9732645816        5.7836131009
  H         1.3753486683        8.3677842978        7.9637197221
  H         2.8628772003        7.4533092661        8.0188315051
  H         1.3519568806        6.5870031183        7.9740893294
 Pb         5.3795473780        4.8551334121        4.6064595253
 Br         8.2810156865        4.9337935155        5.3224854234
 Br         4.5071550476        7.3951133463        3.4785472063
 Br         4.0756322640        5.6526624379        6.9414332351
  C         6.8469679322        6.9400043418        7.3470053965
  N         6.6328530157        7.5775185729        6.0476019096
  H         7.0079504425        8.5477320825        6.1010403377
  H         5.6314754993        7.5710786363        5.7761456793
  H         7.1449939580        7.0444740541        5.3305024077
  H         6.2342019824        7.4670320694        8.0817177967
  H         7.8774560409        7.1023804594        7.6268885834
  H         6.6652917526        5.8540943592        7.1587800050
      96
 i =      118, E =      -806.2373913680
 Pb        -0.3896334705       -0.0563115526       -0.1883635040
 Br         2.5209775891        0.0725372580        0.5105556658
 Br         0.4170684570        2.4326130483        0.9699222043
 Br        -1.4949660629       -1.0544315525        2.1372257357
  C         3.9122441202        1.8570745600        2.7371826682
  N         4.0410605819        2.5631231356        1.4613415509
  H         3.7773517465        3.5603060818        1.6107767811
  H         3.4060270265        2.1203371918        0.7560795924
  H         4.9999922860        2.4996562273        1.1180414954
  H         2.8943493837        1.9160275107        3.0617123394
  H         4.5466797200        2.3683382352        3.4471278990
  H         4.0932926200        0.8112075481        2.4377556706
 Pb         5.4014688795       -0.1533038505       -0.1745151777
 Br         8.1620650835       -0.4252934524       -1.0517395650
 Br         6.1681459432        2.3839802559       -1.2273439015
 Br         6.6828494669        0.5842864402        2.1798631352
  C         8.9366287494        2.3537081441        2.7257916649
  N         8.7659335530        2.3107603281        1.2427093912
  H         9.2407398865        3.1276540541        0.8010966848
  H         7.7761359917        2.3619986457        0.9534492974
  H         9.1725703306        1.4485217376        0.8208301350
  H         7.9669764215        2.3105861873        3.2176499421
  H         9.4396604027        3.2623848092        3.0074726082
  H         9.4950567656        1.4901849838        3.0312976409
 Pb        -0.3111429628        4.9853051318       -0.0214502922
 Br         2.5562951991        5.0094901729        0.5128436491
 Br        -1.1035450778        7.4859153480       -1.2111435139
 Br        -1.7009747200        5.7339644732        2.2615883850
  C         1.0626565589        6.9108500701        2.6789248554
  N         1.1236921395        7.7139136803        1.4385863721
  H         1.1308932248        8.7213002091        1.7156390545
  H         0.3641977406        7.4608317977        0.7593186438
  H         2.0241686282        7.5367569697        0.9629941324
  H         0.3246583036        7.3986937545        3.3136405544
  H         2.0341097102        6.9852632349        3.1586891937
  H         0.8757953392        5.8440782541        2.3439081381
 Pb         5.4191525225        4.9377763957       -0.1675728234
 Br         8.2964296567        4.9390260891       -0.6927288574
 Br         4.5819444869        7.4694290869        0.8765055116
 Br         6.5836080727        4.1124411078        2.2151845417
  C         7.4867885581        7.4946232517        2.8323239327
  N         7.6048186029        7.5640948343        1.3618610172
  H         7.5042380472        8.5248568398        0.9920872111
  H         6.8846534457        6.9734443282        0.8993008686
  H         8.5113359288        7.2013854712        1.0398332060
  H         6.7958216991        8.2386795691        3.1560645131
  H         8.4393683812        7.7160783713        3.2967388697
  H         7.1803998076        6.5066453844        3.1260132586
 Pb        -0.3366336878       -0.3054384304        4.5128976476
 Br         2.4266452636       -0.5182975587        3.7706552936
 Br         0.4554189099        2.2695069636        3.4829876492
 Br         0.7716382768        0.6644774679        6.8661235681
  C         3.2110555202        2.2965062775        7.4581630892
  N         3.0456306755        2.2868544949        5.9818811260
  H         3.3072853455        3.1946524605        5.5665366153
  H         2.0756905186        2.0989493527        5.7131487122
  H         3.6300295551        1.5440703427        5.5342159855
  H         2.2529579336        2.2017576067        7.9462476851
  H         3.6679591492        3.2164261247        7.7705553944
  H         3.8129500101        1.4541206846        7.7377951046
 Pb         5.3096519383       -0.1807178764        4.4948196543
 Br         8.2027239540       -0.1327003311        5.1831611732
 Br         6.1415975655        2.3183026593        5.6253397947
 Br         4.1724565719       -0.9839612815        6.8950288701
  C         9.4848364016        2.3908908712        7.5579230063
  N         9.7242597182        2.3245505176        6.1245797260
  H         9.3500580084        3.1662879859        5.6512523861
  H         9.1955321060        1.5110918394        5.7538120680
  H        10.7132925860        2.2003337123        5.8551432573
  H         8.6984153801        3.1266125250        7.7147394029
  H        10.3516695247        2.7432987531        8.1136129296
  H         9.1098572055        1.4393255827        7.8955706162
 Pb        -0.2464949613        4.8432286537        4.4988654191
 Br         2.6143004314        4.6364807351        3.7995672680
 Br        -1.0955693324        7.3475347597        5.6038662333
 Br         0.8035693807        4.1020061394        6.9697708431
  C         1.8479769512        7.4926953821        7.6031626621
  N         1.9036224945        7.4426176301        6.1254636669
  H         1.8543423567        8.3795586671        5.6854322623
  H         1.1319038838        6.8744052117        5.7275941652
  H         2.7558966395        6.9709848514        5.7828242772
  H         1.3701092862        8.4016882246        7.9156851279
  H         2.8530097529        7.4700379633        8.0101082275
  H         1.3346941705        6.6221942835        7.9543430619
 Pb         5.3789592376        4.8450730775        4.5968718209
 Br         8.2800453748        4.9292017238        5.2792988002
 Br         4.5232012249        7.3791476083        3.4734304593
 Br         4.0653370811        5.6287834341        6.9326232116
  C         6.8115026720        6.9016301332        7.3400575389
  N         6.6331929756        7.5852158760        6.0608360886
  H         6.9868803655        8.5568630410        6.1606700973
  H         5.6437413720        7.5460386254        5.7604840269
  H         7.1693436821        7.0721942760        5.3433073961
  H         6.2170134863        7.4275102651        8.0869241807
  H         7.8472336093        7.0352855536        7.6090479618
  H         6.6315182137        5.8204600717        7.1356774611
      96
 i =      119, E =      -806.2495577927
 Pb        -0.3762298932       -0.0513172216       -0.2044938921
 Br         2.5202321873        0.0865488598        0.5317356325
 Br         0.4375219871        2.4372281534        0.9660983711
 Br        -1.5435130955       -1.0405737786        2.1077224766
  C         3.9767950483        1.7809671384        2.7207651624
  N         4.1016787495        2.5675517820        1.4743859942
  H         3.8374180451        3.5671644667        1.6879918476
  H         3.4547203125        2.1653303621        0.7588284296
  H         5.0602389846        2.5276290333        1.1136649808
  H         2.9235960112        1.7439263404        3.0477841298
  H         4.5767474515        2.3262275618        3.4495119688
  H         4.2550570967        0.7299527382        2.3610824287
 Pb         5.3834166602       -0.1476311397       -0.1710562512
 Br         8.1544890428       -0.4376471086       -1.0802495913
 Br         6.1902709344        2.3898449446       -1.2171645448
 Br         6.7647569479        0.5586967379        2.1580651957
  C         8.9580575074        2.3580757605        2.7115600698
  N         8.7872195553        2.3437592977        1.2259747771
  H         9.2739402150        3.1589262842        0.7977047202
  H         7.8007994849        2.4176040022        0.9331334968
  H         9.1758773953        1.4792969218        0.7930278748
  H         7.9937530676        2.3095821208        3.2015887735
  H         9.4565272088        3.2645940168        3.0038349349
  H         9.5189357769        1.4880588233        3.0005731170
 Pb        -0.3129663791        4.9960666412       -0.0164966759
 Br         2.5623939475        4.9915767516        0.5525743696
 Br        -1.1072626585        7.5000305124       -1.2030469318
 Br        -1.7688268602        5.7176681126        2.2441886856
  C         0.9902925001        6.9221921384        2.6611206660
  N         1.0874022868        7.7165047982        1.4172453666
  H         1.1190495561        8.7282169298        1.6840634244
  H         0.3252761007        7.4828475995        0.7360533097
  H         1.9774383600        7.5037732596        0.9408755998
  H         0.2457849331        7.4233275469        3.2826105654
  H         1.9582285521        6.9916240795        3.1523169615
  H         0.8120654496        5.8580542873        2.3235510008
 Pb         5.4250482433        4.9411742891       -0.1642045118
 Br         8.2971041266        4.9711543032       -0.7363350783
 Br         4.5618806381        7.4824258274        0.8617717912
 Br         6.6360552153        4.1241553282        2.1976620063
  C         7.4723400759        7.5076890857        2.8151086530
  N         7.5848366158        7.5736109657        1.3451327305
  H         7.5054846506        8.5389787838        0.9782748882
  H         6.8516821755        7.0010049694        0.8867765712
  H         8.4810365861        7.1942490335        1.0125697029
  H         6.7498706550        8.2305452054        3.1340907798
  H         8.4237932896        7.7546774288        3.2826444286
  H         7.1867981207        6.5105227499        3.1095182851
 Pb        -0.3490719799       -0.3022048288        4.4676505046
 Br         2.4203875649       -0.5359080310        3.7157661681
 Br         0.4815108128        2.2720960526        3.4570349553
 Br         0.8113553194        0.6585567423        6.8040833102
  C         3.2194903998        2.2986926526        7.4122473596
  N         3.0630388329        2.2969353557        5.9365125163
  H         3.3544452830        3.1995257877        5.5188798386
  H         2.0720751151        2.1455951213        5.6706059803
  H         3.6284662584        1.5475424621        5.4881905029
  H         2.2634440079        2.1840216759        7.9017942017
  H         3.6639894606        3.2265254322        7.7328696569
  H         3.8467529713        1.4613046116        7.6910392106
 Pb         5.3189674928       -0.1811246830        4.4461358439
 Br         8.2018644766       -0.1280861896        5.1535534031
 Br         6.1553196791        2.3173463455        5.5845394889
 Br         4.1113152402       -0.9544744199        6.8427304721
  C         9.5232048927        2.4038336136        7.5245300524
  N         9.7402628266        2.3165777435        6.0875132935
  H         9.3604808666        3.1485736648        5.6085789060
  H         9.2148443350        1.4906811070        5.7319372586
  H        10.7411221544        2.2001303272        5.8283615394
  H         8.7159855102        3.1129344486        7.6860672488
  H        10.3919123818        2.7869981999        8.0645116098
  H         9.1626338241        1.4447330014        7.8818169093
 Pb        -0.2303573358        4.8425075738        4.4546467147
 Br         2.6308619059        4.6046540896        3.7037880689
 Br        -1.1100232840        7.3565389027        5.5576003414
 Br         0.8471254802        4.1327023355        6.9171187077
  C         1.8472953651        7.4940299320        7.5606190656
  N         1.8783484062        7.4118857268        6.0795305910
  H         1.8319606860        8.3384821706        5.6240431759
  H         1.1003555720        6.8418393058        5.7005491595
  H         2.7246800388        6.9358183919        5.7322682511
  H         1.3881687412        8.4377597970        7.8609964152
  H         2.8573833082        7.4759665661        7.9547014655
  H         1.3254770256        6.6387711030        7.9419743072
 Pb         5.3915498085        4.8504063749        4.5593261451
 Br         8.2879781779        4.9475012039        5.2945199152
 Br         4.5058747785        7.3854693212        3.4444994980
 Br         4.0180123338        5.6112233010        6.8785189994
  C         6.7395855274        6.9730687860        7.3077602844
  N         6.5764296979        7.6192475031        6.0064056025
  H         6.9270584281        8.5982387302        6.1128365677
  H         5.5913660026        7.5617459341        5.7043322417
  H         7.1247872523        7.0926046977        5.3047746520
  H         6.1132794640        7.4877216953        8.0294285796
  H         7.7831004533        7.1184244030        7.5986281571
  H         6.5887100599        5.8847736021        7.0978369413
      96
 i =      120, E =      -806.2451800573
 Pb        -0.3938519753       -0.0577400069       -0.2177861938
 Br         2.5112422200        0.0831056123        0.5352078243
 Br         0.4384745286        2.4243347059        0.9518078478
 Br        -1.5609502142       -1.0352269210        2.1023003369
  C         3.9767706302        1.8097467766        2.7251916127
  N         4.0964586955        2.5696809799        1.4751590344
  H         3.8478417053        3.5663805060        1.6675746339
  H         3.4302055684        2.1786341775        0.7840385239
  H         5.0412897702        2.4885648477        1.0923432372
  H         2.9428066561        1.8310539071        3.0345747037
  H         4.5856271668        2.3423855270        3.4613351125
  H         4.2292700142        0.7621436292        2.4176163532
 Pb         5.3881379927       -0.1504535389       -0.1720011778
 Br         8.1476050848       -0.4538435753       -1.0823650421
 Br         6.1824120367        2.3879996280       -1.2234736175
 Br         6.7543130153        0.5777177567        2.1657172670
  C         8.9434399114        2.3579717595        2.7270321421
  N         8.7939776530        2.3313471721        1.2419053959
  H         9.2714181117        3.1385619283        0.8036099779
  H         7.8093157150        2.3897548649        0.9488509863
  H         9.1912118389        1.4747801416        0.8279766738
  H         7.9949090682        2.3675019636        3.2114728591
  H         9.4656813233        3.2568835445        3.0090596726
  H         9.4816360621        1.4803833122        3.0349505347
 Pb        -0.3198996358        4.9772087553       -0.0252102119
 Br         2.5446192399        4.9921573300        0.5429110173
 Br        -1.1086274461        7.4892188487       -1.2145122242
 Br        -1.7673864888        5.7214453502        2.2434528615
  C         0.9861905913        6.9087756454        2.6724905888
  N         1.0983328303        7.7139398222        1.4355571230
  H         1.1059669209        8.7253114600        1.6958921401
  H         0.3359820673        7.4901316224        0.7533337733
  H         1.9821972859        7.4985466307        0.9537238495
  H         0.2676864816        7.4176051718        3.3195585449
  H         1.9676984691        6.9608889791        3.1477183837
  H         0.7955128720        5.8544361403        2.3306693812
 Pb         5.4136042781        4.9435925689       -0.1604440821
 Br         8.2886396866        4.9655298049       -0.7293948750
 Br         4.5640328788        7.4745626969        0.8759025307
 Br         6.6245836304        4.0985673840        2.2060622754
  C         7.5022686280        7.5036312134        2.8212191714
  N         7.5833571029        7.5649157975        1.3430589603
  H         7.4997111403        8.5267929455        0.9756091647
  H         6.8434331892        6.9903059544        0.9016940922
  H         8.4801540619        7.1856414643        0.9939642695
  H         6.7976142565        8.2500887671        3.1456534434
  H         8.4576208551        7.7387513968        3.2813692509
  H         7.1797718268        6.5172853052        3.1225058631
 Pb        -0.3347389458       -0.2966148769        4.4628992966
 Br         2.4296890406       -0.5435553468        3.7222329592
 Br         0.4874140185        2.2795674247        3.4474311586
 Br         0.8195202798        0.6633161864        6.8071805679
  C         3.2134414359        2.3066229163        7.4371891082
  N         3.0665305828        2.2964771711        5.9523006027
  H         3.3611604909        3.1977423217        5.5181166915
  H         2.0829402363        2.1298980755        5.6757854284
  H         3.6408573878        1.5654071200        5.5076433059
  H         2.2411465835        2.1940956664        7.9130308246
  H         3.6724709740        3.2217105996        7.7629990824
  H         3.8082629885        1.4650810222        7.7081577344
 Pb         5.3158734988       -0.1954194156        4.4569203968
 Br         8.2164803012       -0.1388011075        5.1595758697
 Br         6.1540205417        2.3037191894        5.6050062292
 Br         4.1252335727       -0.9611944995        6.8547289867
  C         9.5215519476        2.3957465368        7.5479075754
  N         9.7284096176        2.3091165186        6.0997325970
  H         9.3347792578        3.1468749333        5.6148958268
  H         9.1981126500        1.5033248380        5.7329359614
  H        10.7173581626        2.1981367486        5.8243447725
  H         8.7266414602        3.1256484801        7.7125897929
  H        10.3981517570        2.7603922776        8.0845145127
  H         9.1554596730        1.4368534925        7.8825007122
 Pb        -0.2328992659        4.8566616474        4.4630596677
 Br         2.6320084777        4.6161375589        3.7460330990
 Br        -1.1061122378        7.3628872481        5.5618124803
 Br         0.8556198659        4.1239303837        6.9290337128
  C         1.8692986854        7.4964040545        7.5712272313
  N         1.8819281090        7.4178137178        6.0796211653
  H         1.8498752081        8.3458844024        5.6436888592
  H         1.0901964607        6.8647647946        5.7062559571
  H         2.7416373658        6.9539962041        5.7394726444
  H         1.3864064105        8.4044161986        7.8830882663
  H         2.8704185675        7.5021175393        7.9773268107
  H         1.3516212683        6.6284818173        7.9581387306
 Pb         5.4013241765        4.8411890078        4.5821764795
 Br         8.2956313271        4.9618309805        5.2934328231
 Br         4.5287016286        7.3721688181        3.4442064810
 Br         4.0258736534        5.6271337194        6.8968290306
  C         6.7684991682        6.9549925743        7.3207456741
  N         6.5869808861        7.6041338930        6.0170450626
  H         6.9061537130        8.5930453292        6.1482885571
  H         5.6018199285        7.5387938290        5.7144385750
  H         7.1456110878        7.1147212421        5.3015851119
  H         6.1494538805        7.4708731787        8.0327554159
  H         7.8143183316        7.0620387013        7.5958149422
  H         6.5676869457        5.8788023670        7.1049370915
      96
 i =      121, E =      -806.2487226965
 Pb        -0.3954226052       -0.0512774630       -0.2200825764
 Br         2.5070901004        0.0936669535        0.5465562142
 Br         0.4455239462        2.4313361119        0.9370062147
 Br        -1.5768497992       -1.0188173786        2.0931347404
  C         3.9812533763        1.7949956556        2.7188851441
  N         4.1101190242        2.5856307670        1.4848509523
  H         3.8773140472        3.5862181385        1.6977960258
  H         3.4562084875        2.2134357101        0.7687149704
  H         5.0504755658        2.4975357630        1.0930165694
  H         2.9377425660        1.7996425205        3.0080875733
  H         4.5778028695        2.3215466100        3.4654876000
  H         4.2230008325        0.7536888388        2.3760130190
 Pb         5.3834449015       -0.1503448975       -0.1644664692
 Br         8.1343572242       -0.4632507839       -1.0898340232
 Br         6.1745324041        2.3925807032       -1.2068027885
 Br         6.7618702697        0.5721795098        2.1638888333
  C         8.9482390902        2.3697054245        2.7265510804
  N         8.7901467621        2.3506003592        1.2403979509
  H         9.2826240916        3.1580052669        0.8015939646
  H         7.8036770876        2.4158462604        0.9529612099
  H         9.1790870006        1.4762056138        0.8251218259
  H         7.9885904976        2.3539678175        3.2209017792
  H         9.4631254090        3.2697717444        3.0131635076
  H         9.4932429664        1.4932386375        3.0259303799
 Pb        -0.3204672561        4.9901243475       -0.0209754203
 Br         2.5356572230        5.0096883847        0.5637869422
 Br        -1.1114880770        7.5125552288       -1.2070509058
 Br        -1.7716471028        5.7166613462        2.2463804558
  C         0.9874818091        6.9443549414        2.6754562595
  N         1.0734345105        7.7403195416        1.4333861098
  H         1.0914997959        8.7575152406        1.6911086677
  H         0.3122011295        7.5139558933        0.7574213695
  H         1.9604979637        7.5163852104        0.9451243138
  H         0.2614661033        7.4420558596        3.3170693980
  H         1.9536218701        7.0094332419        3.1530981475
  H         0.8115903547        5.8928730480        2.3141674919
 Pb         5.4050828124        4.9545586243       -0.1507040230
 Br         8.2760735128        4.9738565949       -0.7520524991
 Br         4.5552049168        7.4925548598        0.8773568167
 Br         6.6307478348        4.1161580069        2.2122584823
  C         7.4905730004        7.5143607372        2.8109028438
  N         7.5747579269        7.5680949552        1.3295223407
  H         7.4942126232        8.5306047364        0.9623825372
  H         6.8299817396        7.0006163305        0.8924301446
  H         8.4739683932        7.1901658677        0.9841846058
  H         6.7885447554        8.2600898011        3.1367802779
  H         8.4448848419        7.7489483384        3.2713797249
  H         7.1603613439        6.5268943273        3.1093121259
 Pb        -0.3280601635       -0.2965228388        4.4486251858
 Br         2.4311302212       -0.5417626737        3.7177907570
 Br         0.4902669184        2.2895902278        3.4411836051
 Br         0.8325333730        0.6532075546        6.7901049639
  C         3.2132922606        2.3239402430        7.4260639715
  N         3.0681368768        2.3229602909        5.9447598211
  H         3.3580687379        3.2175192732        5.5118876587
  H         2.0924751057        2.1509537867        5.6697577360
  H         3.6267199205        1.5617807129        5.4948878223
  H         2.2428870484        2.2151989728        7.9009250386
  H         3.6707418190        3.2373607218        7.7544504613
  H         3.8076939397        1.4818724269        7.6993284831
 Pb         5.3099561018       -0.2036226610        4.4486888524
 Br         8.2093793350       -0.1466457981        5.1435263742
 Br         6.1481279356        2.3008240028        5.5923573476
 Br         4.1139519941       -0.9572047841        6.8415516571
  C         9.5061389357        2.3826441159        7.5270992742
  N         9.7159730943        2.3239902387        6.0875748851
  H         9.3290662966        3.1636138599        5.6126139458
  H         9.1929753727        1.5003159616        5.7143367367
  H        10.6962026151        2.1951216200        5.8099987781
  H         8.7108831975        3.1114979518        7.7046023670
  H        10.3778334669        2.7519752302        8.0683397657
  H         9.1500167445        1.4153409553        7.8560803675
 Pb        -0.2352741821        4.8728594328        4.4572993730
 Br         2.6306766476        4.6180375592        3.7262354580
 Br        -1.1045237963        7.3824107942        5.5438666345
 Br         0.8623121152        4.1451310637        6.9209764315
  C         1.8594373284        7.5310038039        7.5623879457
  N         1.8883410556        7.4377634984        6.0704639350
  H         1.8495391154        8.3644647331        5.6124186348
  H         1.1001465241        6.8797897561        5.6965372640
  H         2.7421624168        6.9673729793        5.7329549049
  H         1.3821352803        8.4453596154        7.8640868601
  H         2.8690385066        7.5208780717        7.9623503517
  H         1.3399721249        6.6721901119        7.9462538330
 Pb         5.3971656677        4.8498150189        4.5882224888
 Br         8.2858671295        4.9880073348        5.3022436331
 Br         4.5270493349        7.3839349187        3.4431363672
 Br         4.0159445342        5.6297416222        6.8937934147
  C         6.7465597606        6.9579398235        7.3082936920
  N         6.5719321435        7.6393536175        6.0142195876
  H         6.8789150584        8.6333801047        6.1573686646
  H         5.5897289125        7.5627983547        5.7064319309
  H         7.1454220185        7.1532270333        5.3000472980
  H         6.1281843967        7.4927950846        8.0237732778
  H         7.7793466975        7.0790845276        7.5962589750
  H         6.5405679006        5.8859699277        7.0864737284
      96
 i =      122, E =      -806.2532160789
 Pb        -0.3899821333       -0.0509468764       -0.2324746158
 Br         2.5047736493        0.1011019936        0.5544587375
 Br         0.4579954803        2.4336207436        0.9146009172
 Br        -1.6093718888       -0.9926582097        2.0718509531
  C         4.0025648285        1.7862205028        2.7078014689
  N         4.1343558853        2.5985610929        1.4957342913
  H         3.9403372152        3.6008513950        1.7423896411
  H         3.4649000186        2.2655147624        0.7721080352
  H         5.0698626428        2.4849701955        1.0867318503
  H         2.9412776198        1.7500430945        2.9727785980
  H         4.5856549799        2.3097051297        3.4605531912
  H         4.2694742765        0.7498427573        2.3418318643
 Pb         5.3730133907       -0.1473300622       -0.1544119481
 Br         8.1261221095       -0.4745072050       -1.0951151698
 Br         6.1804764707        2.3910372838       -1.1884815591
 Br         6.7955708567        0.5568487826        2.1507720773
  C         8.9680728838        2.3817777214        2.7286776200
  N         8.8110488542        2.3565503413        1.2414809081
  H         9.3151295376        3.1565368298        0.8029267454
  H         7.8241166419        2.4392232302        0.9536420652
  H         9.1945422468        1.4820749021        0.8324552007
  H         7.9964176658        2.3736281691        3.2163545555
  H         9.4945773055        3.2711127035        3.0178109464
  H         9.4895426042        1.4965628748        3.0287412584
 Pb        -0.3264710541        4.9946099020       -0.0341330008
 Br         2.5342534625        5.0133324899        0.5783535235
 Br        -1.1167845643        7.5221372243       -1.2015861481
 Br        -1.7846411114        5.6951564476        2.2259327392
  C         0.9707130329        6.9587427280        2.6690455581
  N         1.0275582265        7.7556693978        1.4297141696
  H         1.0621848704        8.7745344951        1.6926927557
  H         0.2601760669        7.5251948173        0.7626951388
  H         1.9146750508        7.5366675543        0.9344993827
  H         0.2375993131        7.4558861948        3.3085545131
  H         1.9373162008        7.0225612085        3.1527446995
  H         0.8051893148        5.9056929408        2.3000843608
 Pb         5.4079002838        4.9565652831       -0.1473602500
 Br         8.2736867350        4.9615270857       -0.7758161996
 Br         4.5394685903        7.5023068415        0.8646710986
 Br         6.6459692837        4.1277303031        2.2041109295
  C         7.4901216394        7.5039812189        2.7940180550
  N         7.5630805677        7.5530423951        1.3140366418
  H         7.4794372848        8.5160437156        0.9475631088
  H         6.8097673921        6.9813196079        0.8887913029
  H         8.4530767457        7.1663216235        0.9551896674
  H         6.8010180273        8.2547022096        3.1264677986
  H         8.4529066439        7.7221102219        3.2412426529
  H         7.1582461218        6.5241383672        3.0980712345
 Pb        -0.3297215468       -0.2920820009        4.4098461930
 Br         2.4384958928       -0.5552836798        3.6826323265
 Br         0.5096142105        2.2987442258        3.4218697750
 Br         0.8580621977        0.6391381578        6.7452991081
  C         3.2150501590        2.3283783940        7.3979737118
  N         3.0765857317        2.3336556528        5.9191026267
  H         3.3734837744        3.2247888415        5.4951102196
  H         2.0986430098        2.1781552491        5.6420961286
  H         3.6327513619        1.5758940111        5.4735398295
  H         2.2479176411        2.2460063602        7.8672759153
  H         3.6819405336        3.2393404688        7.7310420349
  H         3.8088825446        1.4763699288        7.6836364742
 Pb         5.3205348228       -0.2089210857        4.4160052523
 Br         8.2110977496       -0.1520030626        5.1213205596
 Br         6.1456191928        2.2962914330        5.5653544734
 Br         4.0927902778       -0.9422534519        6.8101565817
  C         9.5187393744        2.3660188826        7.4900913549
  N         9.7143059608        2.3210177655        6.0479621074
  H         9.3152057869        3.1617069424        5.5825095496
  H         9.1849109475        1.5058470652        5.6783779318
  H        10.6951391749        2.1969062582        5.7564954192
  H         8.7241567060        3.0882188827        7.6925280714
  H        10.3962830964        2.7309799353        8.0217250173
  H         9.1622958237        1.3922908757        7.8077464904
 Pb        -0.2258466337        4.8800420472        4.4236158957
 Br         2.6418946823        4.6122414383        3.7032345939
 Br        -1.1173673569        7.3933378410        5.4998160905
 Br         0.8713615213        4.1620780447        6.8746440014
  C         1.8573399536        7.5570269813        7.5248461656
  N         1.8847806383        7.4631711257        6.0435622614
  H         1.8441984925        8.3838294164        5.5678167293
  H         1.0985556349        6.8889116462        5.6744042455
  H         2.7286224483        6.9729496458        5.7042271096
  H         1.3753370398        8.4786890985        7.8121495217
  H         2.8670461090        7.5669287614        7.9211227279
  H         1.3502598994        6.7026914254        7.9218090052
 Pb         5.4084979252        4.8531932497        4.5709505250
 Br         8.2921661528        5.0074382916        5.2830693469
 Br         4.5368735043        7.3848978920        3.4291597869
 Br         4.0016870769        5.6251669179        6.8631798445
  C         6.7141824878        6.9520982922        7.2755991406
  N         6.5457405724        7.6525509928        5.9943564200
  H         6.8157767754        8.6542869032        6.1668520643
  H         5.5701987214        7.5470219386        5.6728752352
  H         7.1559558741        7.2129406441        5.2839599902
  H         6.0965430561        7.4817617670        7.9900994437
  H         7.7576193500        7.0591775693        7.5555223684
  H         6.5042964366        5.8853164254        7.0336050181
      96
 i =      123, E =      -806.2648691134
 Pb        -0.3894060211       -0.0504869477       -0.2434946150
 Br         2.4955781064        0.1064360960        0.5659316477
 Br         0.4598276985        2.4397878875        0.8967586165
 Br        -1.6413194343       -0.9801410179        2.0530735524
  C         4.0077107309        1.7769882038        2.6891619080
  N         4.1628677116        2.6120333262        1.4926076218
  H         3.9923041654        3.6156839654        1.7707491564
  H         3.4839514938        2.3106153058        0.7683491401
  H         5.1013702355        2.4821628569        1.0781506172
  H         2.9659168615        1.7428370808        2.9583623690
  H         4.5812511829        2.2836509580        3.4532984813
  H         4.2803571433        0.7470467985        2.3078014133
 Pb         5.3587082818       -0.1455647092       -0.1479245497
 Br         8.1042969595       -0.4820812432       -1.1045754165
 Br         6.1646926507        2.3976137981       -1.1678823061
 Br         6.8148669371        0.5515683014        2.1406975170
  C         8.9587220187        2.3867011289        2.7317774423
  N         8.8159510688        2.3597433209        1.2426702499
  H         9.3134831654        3.1540029395        0.7999673748
  H         7.8286040970        2.4587762424        0.9537818971
  H         9.1861416350        1.4855262491        0.8258772728
  H         7.9884988348        2.3884738625        3.2205252235
  H         9.4879704244        3.2747527938        3.0192417307
  H         9.4844562411        1.4988982258        3.0283608792
 Pb        -0.3294239643        5.0054339069       -0.0416773911
 Br         2.5262317641        5.0262147938        0.6066534120
 Br        -1.1182502880        7.5375357203       -1.2030217143
 Br        -1.8089240202        5.6814700739        2.2154103265
  C         0.9491231008        6.9839276629        2.6676644122
  N         1.0081098265        7.7733632366        1.4257546804
  H         1.0403254110        8.7921020200        1.6829945997
  H         0.2350891842        7.5364290306        0.7671952394
  H         1.8900789314        7.5427953726        0.9215751449
  H         0.2170660148        7.4849634914        3.3073228338
  H         1.9156254133        7.0398067757        3.1440814392
  H         0.7930990131        5.9336027351        2.2995530191
 Pb         5.3983826198        4.9680368643       -0.1392047033
 Br         8.2626905186        4.9511200406       -0.8020036845
 Br         4.5318210943        7.5168041495        0.8627850673
 Br         6.6706814311        4.1415747442        2.2016356890
  C         7.4848033026        7.5070444890        2.7756425866
  N         7.5487001019        7.5485977486        1.2961847383
  H         7.4664001458        8.5107981192        0.9218149813
  H         6.7929605623        6.9784492892        0.8731768113
  H         8.4328263870        7.1551551130        0.9300715928
  H         6.8024140016        8.2661566234        3.1046607368
  H         8.4527515948        7.7188697329        3.2169467341
  H         7.1476131337        6.5318362923        3.0885334083
 Pb        -0.3263719297       -0.2867222302        4.3803318777
 Br         2.4438767504       -0.5625883207        3.6591691447
 Br         0.5137064449        2.3089225024        3.4053987761
 Br         0.8843149575        0.6347591625        6.7092413489
  C         3.2095126569        2.3477210653        7.3742590309
  N         3.0827972908        2.3510460066        5.8939629375
  H         3.3911736095        3.2367860442        5.4666747553
  H         2.1033828979        2.2037700277        5.6113857160
  H         3.6335563886        1.5847719569        5.4543261062
  H         2.2349733222        2.2652135950        7.8355883083
  H         3.6772255468        3.2574497703        7.7104768237
  H         3.7961273263        1.4936212692        7.6667274087
 Pb         5.3162005960       -0.2097922390        4.3955038759
 Br         8.2029934786       -0.1531877113        5.1016510647
 Br         6.1392351431        2.2959837469        5.5478996028
 Br         4.0706601177       -0.9303109556        6.7846108832
  C         9.5087102024        2.3475637607        7.4646269873
  N         9.6979276523        2.3214877634        6.0238341100
  H         9.3033763639        3.1662917815        5.5676992215
  H         9.1696180538        1.5106553005        5.6443726753
  H        10.6789320951        2.1947076350        5.7251508889
  H         8.7090800509        3.0640874704        7.6840630737
  H        10.3881044215        2.7164861375        7.9916973079
  H         9.1557760355        1.3680684652        7.7657717828
 Pb        -0.2211544941        4.8935748118        4.4035654755
 Br         2.6489596548        4.6067767779        3.6648014240
 Br        -1.1138288347        7.4117686707        5.4664390587
 Br         0.8864008595        4.1797013654        6.8453289635
  C         1.8573292911        7.5730401592        7.4983434673
  N         1.8855503931        7.4609990687        6.0160317946
  H         1.8467129110        8.3765731539        5.5369413250
  H         1.0971403989        6.8965077252        5.6489865306
  H         2.7298130649        6.9755672437        5.6805164651
  H         1.3784458939        8.4971818780        7.7813252360
  H         2.8673325633        7.5808492338        7.8941820143
  H         1.3466533120        6.7231137883        7.9019971328
 Pb         5.4098123305        4.8578871609        4.5616521079
 Br         8.2880015570        5.0230752959        5.2950111550
 Br         4.5331026247        7.3933712606        3.4211671145
 Br         3.9691077111        5.6272552067        6.8436874249
  C         6.6814901870        6.9720934186        7.2533656097
  N         6.5234374296        7.6721433484        5.9732237156
  H         6.7640075988        8.6785703704        6.1632370188
  H         5.5558104135        7.5499565342        5.6430442496
  H         7.1590147094        7.2562181200        5.2669616118
  H         6.0621673805        7.4933215017        7.9678713239
  H         7.7282289796        7.0570223786        7.5346344308
  H         6.4627443457        5.9110008305        6.9997260214
      96
 i =      124, E =      -806.2695980154
 Pb        -0.3933761221       -0.0555878389       -0.2583557603
 Br         2.4808637312        0.1103587299        0.5772438183
 Br         0.4605837655        2.4421541782        0.8717902399
 Br        -1.6903909112       -0.9666399896        2.0268206033
  C         4.0226094312        1.8004771776        2.6749796085
  N         4.1931713332        2.6381280874        1.4896913341
  H         4.0565956159        3.6395024448        1.7856806634
  H         3.4980949360        2.3822381029        0.7691760488
  H         5.1272772890        2.4717958674        1.0640000187
  H         2.9717882493        1.7626447706        2.9383159478
  H         4.5853006253        2.3107780262        3.4499952560
  H         4.2928129623        0.7706205144        2.2941890595
 Pb         5.3408854695       -0.1480401969       -0.1457919961
 Br         8.0740566683       -0.4955412979       -1.1191238240
 Br         6.1529616077        2.4062540249       -1.1478159050
 Br         6.8278331886        0.5461773071        2.1215060306
  C         8.9416360148        2.3895118565        2.7353411991
  N         8.8164829682        2.3596529940        1.2486450527
  H         9.3307196196        3.1446258959        0.7932323992
  H         7.8423421333        2.4597748470        0.9453142809
  H         9.1720075917        1.4769787349        0.8311563076
  H         7.9743947587        2.4347643744        3.2129992376
  H         9.4856364252        3.2661470492        3.0242587503
  H         9.4457262279        1.4930145066        3.0408802543
 Pb        -0.3318673357        5.0125526986       -0.0566998403
 Br         2.5145527681        5.0518207259        0.6231976876
 Br        -1.1181137357        7.5519617585       -1.2139694533
 Br        -1.8349449784        5.6616918089        2.1948437925
  C         0.9382490625        6.9991770379        2.6557702259
  N         0.9882705453        7.7936601376        1.4200864132
  H         0.9922924328        8.8072718981        1.6865619738
  H         0.1979231778        7.5418960662        0.7798698059
  H         1.8603674571        7.5794469629        0.9044001750
  H         0.2007343221        7.4837920050        3.2972985616
  H         1.9012048334        7.0670303943        3.1348007952
  H         0.7977607188        5.9497375532        2.2845302727
 Pb         5.3833317890        4.9859885695       -0.1345073052
 Br         8.2468528777        4.9338038968       -0.8271347242
 Br         4.5119934630        7.5340501523        0.8580722848
 Br         6.7094495512        4.1648784039        2.1925026854
  C         7.4822182938        7.5082507087        2.7566824893
  N         7.5201226519        7.5432517147        1.2779907128
  H         7.4296715100        8.5021326430        0.8984556876
  H         6.7587614768        6.9748613960        0.8623767268
  H         8.3963376672        7.1450506688        0.8970612104
  H         6.8209057048        8.2896250895        3.0872031893
  H         8.4578181659        7.7061798349        3.1817342135
  H         7.1300439928        6.5413384481        3.0875135739
 Pb        -0.3278937712       -0.2740147891        4.3407956596
 Br         2.4417800199       -0.5756530508        3.6114916094
 Br         0.5158379687        2.3248436506        3.3819041645
 Br         0.9239545597        0.6336226697        6.6593730145
  C         3.1988713451        2.3693057396        7.3484526432
  N         3.0964467849        2.3711768945        5.8641698607
  H         3.4241365976        3.2531614803        5.4349987303
  H         2.1185901971        2.2339028969        5.5674129726
  H         3.6427559868        1.5982598462        5.4319475259
  H         2.2149844336        2.3005391299        7.7944199926
  H         3.6802567374        3.2667968179        7.6925464502
  H         3.7615188650        1.5023444896        7.6471766453
 Pb         5.2986199998       -0.2113367532        4.3611618793
 Br         8.1794207584       -0.1463228210        5.0843513258
 Br         6.1322345821        2.2957607031        5.5224150965
 Br         4.0372638000       -0.9132730628        6.7420852814
  C         9.5075752091        2.3336058599        7.4277864272
  N         9.6786556701        2.3334266787        5.9825149665
  H         9.2740909055        3.1881975242        5.5533669014
  H         9.1505025266        1.5260918435        5.5882248629
  H        10.6570265798        2.2170655595        5.6686692182
  H         8.7063274482        3.0320885543        7.6779895877
  H        10.3906774410        2.6964524392        7.9510734763
  H         9.1517808822        1.3482612536        7.7145601765
 Pb        -0.2228212431        4.9168634293        4.3733429094
 Br         2.6532648383        4.6123830097        3.6275605832
 Br        -1.1184609061        7.4399302312        5.4129428953
 Br         0.9171219746        4.1967393298        6.8017897296
  C         1.8579325062        7.5927198139        7.4633042251
  N         1.8716200880        7.4739240143        5.9834749606
  H         1.8355880893        8.3855929985        5.4987400591
  H         1.0795595227        6.9174442186        5.6204682341
  H         2.7140413007        6.9926225964        5.6438853531
  H         1.3705090776        8.5188069752        7.7457421986
  H         2.8638495438        7.6286077746        7.8534995179
  H         1.3654881847        6.7378124794        7.8791287811
 Pb         5.4068926014        4.8651201624        4.5448382161
 Br         8.2789244667        5.0388257556        5.3034540483
 Br         4.5306087722        7.4036214888        3.4003360714
 Br         3.9282243394        5.6319829739        6.8131445886
  C         6.6618534416        6.9833265024        7.2137771331
  N         6.4982170618        7.6964346921        5.9475766641
  H         6.6835927155        8.7084688030        6.1611299277
  H         5.5426786791        7.5395536376        5.6015690382
  H         7.1594437301        7.3251432066        5.2383599122
  H         6.0455387499        7.4929914025        7.9336247538
  H         7.7059709456        7.0464431786        7.4933111823
  H         6.4244196997        5.9279620032        6.9500651067
      96
 i =      125, E =      -806.2831411110
 Pb        -0.3909322092       -0.0588631483       -0.2728436021
 Br         2.4685575152        0.1158332160        0.5843832859
 Br         0.4567185606        2.4499792795        0.8461438842
 Br        -1.7277424308       -0.9612700723        2.0024621859
  C         4.0288202495        1.8156179558        2.6648279288
  N         4.2116464126        2.6657085481        1.4858560322
  H         4.1207817603        3.6626035471        1.7994402269
  H         3.5164560492        2.4489436226        0.7528404107
  H         5.1457737706        2.4703874315        1.0609863760
  H         2.9787787669        1.7921170713        2.9263636461
  H         4.5858663094        2.3209423519        3.4490987471
  H         4.2693645451        0.7888813375        2.2731356669
 Pb         5.3153650863       -0.1513037680       -0.1363939351
 Br         8.0435006905       -0.5117250438       -1.1276739828
 Br         6.1385806522        2.4172978080       -1.1227403771
 Br         6.8385031642        0.5403908458        2.1061703047
  C         8.9239821390        2.3952678104        2.7334299930
  N         8.8064479244        2.3636817501        1.2441788494
  H         9.3401687648        3.1387005802        0.7973047798
  H         7.8320079558        2.4842274524        0.9316276349
  H         9.1537501675        1.4818315001        0.8288253732
  H         7.9523326485        2.4579503517        3.2075024737
  H         9.4719357006        3.2696536768        3.0304627765
  H         9.4129557784        1.4944864766        3.0465570498
 Pb        -0.3387612704        5.0321328934       -0.0707013123
 Br         2.5070913085        5.0924569231        0.6561163735
 Br        -1.1151185528        7.5809198370       -1.2154469359
 Br        -1.8626872801        5.6518649115        2.1776237233
  C         0.9320780436        7.0253174911        2.6498139595
  N         0.9663122781        7.8237738613        1.4137584293
  H         0.9648486427        8.8352015910        1.6876017408
  H         0.1609120913        7.5591077374        0.7878875320
  H         1.8370330390        7.6243426849        0.8887632703
  H         0.1855191839        7.5063060179        3.2827157404
  H         1.8931054351        7.1025163256        3.1263341777
  H         0.7984237214        5.9772703553        2.2749427070
 Pb         5.3708418313        5.0056764063       -0.1310235089
 Br         8.2250619152        4.9172420508       -0.8658472966
 Br         4.4921567659        7.5623692785        0.8497703965
 Br         6.7450648064        4.2061074386        2.1823002462
  C         7.4604142782        7.5238899395        2.7378317413
  N         7.4926325589        7.5470200296        1.2578216777
  H         7.3954548759        8.5011874782        0.8717802410
  H         6.7283363390        6.9782795063        0.8447002801
  H         8.3652849212        7.1466069636        0.8739592962
  H         6.8196654003        8.3216361674        3.0688647393
  H         8.4493896690        7.7048198785        3.1476684213
  H         7.1032080076        6.5632561933        3.0765242085
 Pb        -0.3331145552       -0.2633649761        4.3070849230
 Br         2.4368179643       -0.5891909697        3.5606841527
 Br         0.5103217239        2.3403098899        3.3740582733
 Br         0.9604951726        0.6320122599        6.6114430823
  C         3.1910888310        2.3891157680        7.3203355006
  N         3.1068388307        2.3811119788        5.8295980196
  H         3.4613137291        3.2586424225        5.4050177690
  H         2.1280836667        2.2720664182        5.5140028764
  H         3.6463331148        1.6072022384        5.4031288545
  H         2.1964909914        2.3311631091        7.7493247359
  H         3.6794194751        3.2800470849        7.6701419633
  H         3.7306442309        1.5140779959        7.6215220946
 Pb         5.2863274417       -0.2097479273        4.3253107442
 Br         8.1504379506       -0.1302399311        5.0667796573
 Br         6.1242386511        2.3027793788        5.4877155346
 Br         3.9901319159       -0.8987317327        6.7062686946
  C         9.5071476522        2.3115777954        7.3918386441
  N         9.6655396551        2.3520764302        5.9457843244
  H         9.2485320333        3.2193785361        5.5379273651
  H         9.1357699453        1.5587593589        5.5287879251
  H        10.6341030602        2.2372038341        5.6136587997
  H         8.6868838044        2.9867970647        7.6605733715
  H        10.3908507684        2.6900931203        7.9092778084
  H         9.1494974662        1.3196851666        7.6556504664
 Pb        -0.2247749308        4.9385969979        4.3469489756
 Br         2.6526488015        4.6142837479        3.5721336942
 Br        -1.1158283014        7.4735405051        5.3559538005
 Br         0.9478606281        4.2213367474        6.7585969634
  C         1.8570398230        7.6236630350        7.4258514314
  N         1.8639523659        7.4981914159        5.9461084612
  H         1.8248656729        8.4069029400        5.4660832016
  H         1.0698306620        6.9349337020        5.5894886154
  H         2.7080739841        7.0100686731        5.6107421892
  H         1.3653143125        8.5333882488        7.7139181227
  H         2.8667487165        7.6519256531        7.8145194540
  H         1.3603519841        6.7644631601        7.8540910223
 Pb         5.3957360177        4.8809278736        4.5209815571
 Br         8.2634952366        5.0607215643        5.3220754245
 Br         4.5178418802        7.4284354740        3.3895611182
 Br         3.8795721865        5.6313649038        6.7803837150
  C         6.6386255615        7.0138009457        7.1809564594
  N         6.4715650950        7.7375551298        5.9246619985
  H         6.6221884100        8.7518699925        6.1533398263
  H         5.5274942398        7.5575813436        5.5549567522
  H         7.1509833757        7.4038878314        5.2112261955
  H         6.0191251721        7.5165200734        7.9061663311
  H         7.6827698043        7.0698455408        7.4611884774
  H         6.3992957161        5.9590739842        6.9032029717
      96
 i =      126, E =      -806.2888921586
 Pb        -0.3943025974       -0.0578907071       -0.2889558498
 Br         2.4528891119        0.1303069013        0.5898435477
 Br         0.4477533060        2.4624956124        0.8165539396
 Br        -1.7606000482       -0.9620794264        1.9671972740
  C         4.0158679067        1.8579442309        2.6532414174
  N         4.2397806323        2.7069146287        1.4775811318
  H         4.2079560579        3.6994436272        1.8264238994
  H         3.5299930156        2.5543445513        0.7358965140
  H         5.1621895403        2.4625987544        1.0581269775
  H         2.9648747981        1.8527767519        2.9088001211
  H         4.5744672160        2.3649775572        3.4432598036
  H         4.2333413876        0.8348731488        2.2500254933
 Pb         5.2873785645       -0.1627198014       -0.1327274038
 Br         8.0017243406       -0.5425255408       -1.1202753541
 Br         6.1222752356        2.4263720463       -1.1003228212
 Br         6.8470565729        0.5262704520        2.0788114257
  C         8.8808070285        2.4001762940        2.7289265959
  N         8.7839746424        2.3688007521        1.2434762323
  H         9.3448301687        3.1284898486        0.8134036507
  H         7.8153823099        2.5184691163        0.9115636216
  H         9.1181500680        1.4809205359        0.8312268463
  H         7.9070409943        2.4997501708        3.1926614119
  H         9.4498162467        3.2664328002        3.0300134482
  H         9.3479346527        1.4913694098        3.0578581783
 Pb        -0.3432016745        5.0576413910       -0.0935645487
 Br         2.4975281636        5.1623437790        0.6776260088
 Br        -1.1119933256        7.6226265925       -1.2195152184
 Br        -1.8734935502        5.6601579001        2.1483183300
  C         0.9347399153        7.0656984213        2.6416440196
  N         0.9312680543        7.8658459243        1.4073375663
  H         0.9119524715        8.8721547419        1.6977371888
  H         0.1066019024        7.5714665448        0.8073700131
  H         1.7930246520        7.7066165020        0.8604639131
  H         0.1653072043        7.5291098005        3.2578937068
  H         1.9038528105        7.1726000907        3.1154379894
  H         0.8227147358        6.0123305940        2.2645764539
 Pb         5.3508530239        5.0274660786       -0.1460372920
 Br         8.1961106485        4.8680764321       -0.9175699153
 Br         4.4621263491        7.5938677782        0.8234083506
 Br         6.7839803502        4.2625923230        2.1514207617
  C         7.4412643690        7.5425335034        2.7101604416
  N         7.4554935901        7.5340180287        1.2247250714
  H         7.3458014786        8.4822279747        0.8311771985
  H         6.6820878645        6.9636144421        0.8270228881
  H         8.3303881181        7.1381041794        0.8434454078
  H         6.8398795132        8.3741142702        3.0433124678
  H         8.4469649832        7.6901272471        3.0972295418
  H         7.0686294957        6.5963365857        3.0658442724
 Pb        -0.3349566315       -0.2519508519        4.2573008893
 Br         2.4218125745       -0.6023603740        3.4780046895
 Br         0.5013596773        2.3633704265        3.3577155371
 Br         1.0050976716        0.6297174417        6.5408384710
  C         3.1759913763        2.4082613499        7.2810157600
  N         3.1143144625        2.4002244749        5.7913946615
  H         3.5019351336        3.2725362836        5.3791784207
  H         2.1434880642        2.3289491750        5.4454170160
  H         3.6378556323        1.6081455122        5.3685965783
  H         2.1742941105        2.3861750355        7.6904430554
  H         3.6800620551        3.2914017687        7.6352749457
  H         3.6825816932        1.5166761654        7.5893342745
 Pb         5.2603017288       -0.1994973418        4.2697398401
 Br         8.1077862406       -0.1038027904        5.0475979606
 Br         6.1155409414        2.3187791125        5.4184558076
 Br         3.9267393642       -0.8725864547        6.6426532460
  C         9.5102550749        2.2660094882        7.3262187152
  N         9.6383989515        2.3860838377        5.8807136096
  H         9.2114686438        3.2754599915        5.5271567593
  H         9.0992958010        1.6136722222        5.4349535882
  H        10.6019902552        2.2775589777        5.5305160442
  H         8.6649427595        2.8990106550        7.6276163078
  H        10.3851921799        2.6692276219        7.8389037382
  H         9.1418263985        1.2671151909        7.5549507770
 Pb        -0.2291109192        4.9723008782        4.3089564140
 Br         2.6452640917        4.6212066460        3.4982212459
 Br        -1.1119764313        7.5214386840        5.2786058076
 Br         0.9714967795        4.2499034320        6.6928447292
  C         1.8527684657        7.6634510745        7.3731258571
  N         1.8523213161        7.5344799142        5.8929790287
  H         1.8060015379        8.4436208434        5.4159203509
  H         1.0589867969        6.9598428305        5.5438059004
  H         2.6997573879        7.0440752687        5.5614042772
  H         1.3493562019        8.5605261795        7.6637585363
  H         2.8687145851        7.6971151678        7.7553462674
  H         1.3695004552        6.7974810378        7.7972338665
 Pb         5.3705103813        4.9054329551        4.4667042792
 Br         8.2348481499        5.0930019164        5.3186050530
 Br         4.4985751543        7.4716253733        3.3695212590
 Br         3.8212883099        5.6165383544        6.7164958917
  C         6.6117447708        7.0498142906        7.1384505205
  N         6.4332822335        7.8002075068        5.9027690265
  H         6.5383909845        8.8154716361        6.1615957846
  H         5.5125689352        7.5703921521        5.4789061807
  H         7.1450466338        7.5308506705        5.1941371840
  H         5.9943833769        7.5473123122        7.8742222566
  H         7.6521916164        7.0972324267        7.4158982558
  H         6.3738967740        5.9965340230        6.8434782229
      96
 i =      127, E =      -806.2825095724
 Pb        -0.3935573884       -0.0647084301       -0.2726889047
 Br         2.4588251623        0.1224746817        0.5614547373
 Br         0.4236389055        2.4587915958        0.8399665278
 Br        -1.6904252415       -1.0047786505        1.9963703442
  C         3.9520972387        1.9026719436        2.6850053690
  N         4.1795450674        2.6914718402        1.4718424038
  H         4.1361960217        3.6768867565        1.7717642296
  H         3.4805108041        2.4877515694        0.7452847680
  H         5.0934438858        2.4439439226        1.0659879640
  H         2.9024865205        1.9608487076        2.9542699668
  H         4.5564242646        2.4046587757        3.4502952443
  H         4.1302042230        0.8683810776        2.3169071943
 Pb         5.2944928937       -0.1690986278       -0.1428463358
 Br         8.0168514337       -0.5376368955       -1.0823847928
 Br         6.1164965317        2.4218060693       -1.1300061659
 Br         6.7828543471        0.5444051168        2.0938433914
  C         8.8417688197        2.3983476881        2.7321793406
  N         8.7437214440        2.3645495594        1.2442078706
  H         9.3079779526        3.1280630951        0.8315662771
  H         7.7745667158        2.4989429980        0.9056730146
  H         9.0950993836        1.4776437409        0.8393188879
  H         7.8619093050        2.4902056772        3.1944438204
  H         9.4207440619        3.2601955478        3.0294980662
  H         9.3018847005        1.4867931648        3.0689312558
 Pb        -0.3364562094        5.0528651721       -0.0952058441
 Br         2.5060054150        5.1733267433        0.6380293367
 Br        -1.0947898112        7.6135310236       -1.2228101926
 Br        -1.7975831015        5.7079760947        2.1618291563
  C         0.9916304959        7.0541887903        2.6524279680
  N         0.9832794216        7.8571647070        1.4157579504
  H         0.9575989693        8.8623020373        1.7116339522
  H         0.1610104461        7.5662758530        0.8154391330
  H         1.8416683286        7.7119233524        0.8651042538
  H         0.2149691018        7.5130275185        3.2672516895
  H         1.9683708911        7.1796821744        3.1259528240
  H         0.8683681876        5.9944856858        2.2895808379
 Pb         5.3535383172        5.0179260157       -0.1689170846
 Br         8.1981115372        4.8514901934       -0.8964685032
 Br         4.4803783916        7.5849336015        0.8153869959
 Br         6.7304328810        4.2594760708        2.1449239132
  C         7.4467899478        7.5542336858        2.7345801148
  N         7.4803962689        7.5376792117        1.2477843799
  H         7.3630883315        8.4834198688        0.8439646759
  H         6.7203120214        6.9493580124        0.8469048968
  H         8.3648962690        7.1485412925        0.8856656453
  H         6.8463763862        8.3814429524        3.0599710635
  H         8.4495723847        7.6942289445        3.1285756833
  H         7.0676312429        6.6096639984        3.0874155748
 Pb        -0.3397396826       -0.2581342162        4.3031295188
 Br         2.4063866370       -0.5736312506        3.5093701831
 Br         0.4691280522        2.3543725756        3.3848388456
 Br         0.9540926334        0.6405285530        6.5969211887
  C         3.1594456627        2.3826634476        7.3173491176
  N         3.0864286215        2.3773527237        5.8290938499
  H         3.4645862995        3.2555714050        5.4334669928
  H         2.1211927520        2.3025528140        5.4759742242
  H         3.6155373511        1.5899938938        5.4016604857
  H         2.1659739835        2.3706768802        7.7359094326
  H         3.6664389832        3.2660172383        7.6650778612
  H         3.6667815674        1.4915341145        7.6244687040
 Pb         5.2514183908       -0.1816527592        4.3045533407
 Br         8.1010638859       -0.0880901114        5.0798138778
 Br         6.1125557095        2.3394926481        5.4340649015
 Br         3.9490485379       -0.8901526027        6.6825161454
  C         9.4925113041        2.2614195624        7.3552225378
  N         9.6263676646        2.3986346304        5.9095838288
  H         9.2171598567        3.2965003312        5.5733895492
  H         9.0716989202        1.6436199165        5.4569647994
  H        10.5913135266        2.2911109816        5.5675463363
  H         8.6448995111        2.8885023381        7.6461145214
  H        10.3588177896        2.6716769397        7.8740503159
  H         9.1276177551        1.2697560725        7.5750459212
 Pb        -0.2385397365        4.9618557462        4.3493475376
 Br         2.6286625898        4.6386907775        3.5448688666
 Br        -1.0992406562        7.5143456712        5.3335681616
 Br         0.9329586623        4.2235465904        6.7376140277
  C         1.8628904202        7.6276641441        7.4156624225
  N         1.8677255058        7.5414295572        5.9305331968
  H         1.8042278409        8.4638598745        5.4731710001
  H         1.0831069644        6.9618222494        5.5691697444
  H         2.7224723474        7.0685083157        5.5932952137
  H         1.3496660478        8.5154481334        7.7234126265
  H         2.8829330638        7.6531341058        7.7980167647
  H         1.3779083266        6.7469037986        7.8053089209
 Pb         5.3553844958        4.9158063113        4.4643147190
 Br         8.2246552268        5.0845126574        5.2975108606
 Br         4.4965121144        7.4904189889        3.3940883918
 Br         3.8654735689        5.6177055818        6.7363904447
  C         6.6669004217        7.0530444352        7.1804193264
  N         6.4682127387        7.7997989919        5.9398428956
  H         6.6051823738        8.8043340130        6.1771841774
  H         5.5477564545        7.5788174336        5.5062777388
  H         7.1591959008        7.5117201243        5.2412125731
  H         6.0506959093        7.5528743279        7.9277417419
  H         7.7083649091        7.1291705371        7.4599068231
  H         6.4587651592        5.9904003070        6.8991063024
      96
 i =      128, E =      -806.2940567949
 Pb        -0.3976304127       -0.0525633405       -0.2654357257
 Br         2.4615685081        0.1428264616        0.5973495132
 Br         0.4452156809        2.4592086356        0.8491030048
 Br        -1.7222908759       -0.9943523044        1.9990654390
  C         3.9869009085        1.8572084882        2.6828953855
  N         4.2036088868        2.6918445631        1.4831626163
  H         4.1583463118        3.6843822131        1.8189806600
  H         3.5095485192        2.4912934183        0.7391610900
  H         5.1180421543        2.4601208318        1.0819792203
  H         2.9348246262        1.8808168093        2.9451114939
  H         4.5824097977        2.3514973138        3.4526146038
  H         4.1874814115        0.8297494724        2.2808799274
 Pb         5.2977553748       -0.1692692339       -0.1456234447
 Br         8.0210826710       -0.5380356202       -1.0992899540
 Br         6.1384720462        2.4072360978       -1.1512294021
 Br         6.8438372671        0.5159516522        2.0942069724
  C         8.8631628971        2.3973438298        2.7257601389
  N         8.7555402743        2.3746095783        1.2369307955
  H         9.3372140045        3.1353787747        0.8233728956
  H         7.7896730857        2.5207684466        0.9051689419
  H         9.0934387781        1.4760331520        0.8256607227
  H         7.8856542744        2.4424688721        3.1958838557
  H         9.4248437225        3.2592527828        3.0244259029
  H         9.3469283511        1.4977801410        3.0481954026
 Pb        -0.3354397034        5.0438273567       -0.0866317147
 Br         2.5059199009        5.1535841189        0.6371885384
 Br        -1.1146395257        7.6042140415       -1.2179245549
 Br        -1.8332785874        5.7110727395        2.1599323836
  C         0.9454111298        7.0454470613        2.6536384480
  N         0.9492762819        7.8557998185        1.4191731452
  H         0.9324026189        8.8595734362        1.7191318054
  H         0.1480662926        7.5770356843        0.8037618912
  H         1.8057712850        7.6890288208        0.8710309329
  H         0.1865134654        7.5225245904        3.2742797130
  H         1.9166120011        7.1470409563        3.1267933345
  H         0.8002064319        5.9910517970        2.2912901137
 Pb         5.3568763944        5.0028378728       -0.1808763546
 Br         8.2037834745        4.8503030645       -0.9221972654
 Br         4.4664205620        7.5630369350        0.8062070343
 Br         6.7561945405        4.2559840131        2.1357496535
  C         7.4250652648        7.5511400396        2.7324702863
  N         7.4657168518        7.5424094170        1.2478063661
  H         7.3551983291        8.4870811535        0.8369380079
  H         6.7137865184        6.9393682674        0.8484251401
  H         8.3419302462        7.1376205065        0.8834829073
  H         6.8143607045        8.3632737752        3.0559813022
  H         8.4142961354        7.6968316572        3.1384313706
  H         7.0456965653        6.6072069430        3.0842493873
 Pb        -0.3329305037       -0.2721958796        4.3033234515
 Br         2.4047718666       -0.5726463866        3.4895043979
 Br         0.5055140197        2.3422452458        3.3700351156
 Br         0.9853185021        0.6293949601        6.5962648401
  C         3.1826753097        2.3705252481        7.3114267089
  N         3.0996133765        2.3627742755        5.8254466055
  H         3.4932554023        3.2354169453        5.4287522715
  H         2.1264626414        2.3045896804        5.4836180690
  H         3.6152813140        1.5629566627        5.3977619606
  H         2.1933453384        2.3459388983        7.7426596834
  H         3.6794741207        3.2593379698        7.6528946903
  H         3.7050697939        1.4940354540        7.6194688991
 Pb         5.2527021281       -0.1804144759        4.3080508741
 Br         8.1164798854       -0.0992229553        5.1063441353
 Br         6.1252705500        2.3402877181        5.4209100538
 Br         3.9075783359       -0.8740915592        6.6757266413
  C         9.5256300228        2.2532445635        7.3508995101
  N         9.6631558446        2.3816173114        5.9087627475
  H         9.2514004664        3.2728602196        5.5714702773
  H         9.1066123265        1.6262131198        5.4669770248
  H        10.6309919911        2.2778286825        5.5690192000
  H         8.6700568406        2.8660713934        7.6429529034
  H        10.3828363687        2.6783617004        7.8689244849
  H         9.1847652586        1.2546585451        7.5682875218
 Pb        -0.2328342636        4.9509363054        4.3418488537
 Br         2.6246487066        4.6201354413        3.5219215812
 Br        -1.1249703725        7.4941422484        5.3479850771
 Br         0.9695182643        4.2175377283        6.7384687671
  C         1.8487339610        7.6245447070        7.4113310019
  N         1.8578802378        7.5280000238        5.9261888437
  H         1.7926758738        8.4472635178        5.4581987804
  H         1.0774687468        6.9359070878        5.5703890637
  H         2.7078931945        7.0455991839        5.5928514323
  H         1.3602267015        8.5382412211        7.7116548068
  H         2.8591026297        7.6351047405        7.8040006242
  H         1.3368851887        6.7608487902        7.8112115126
 Pb         5.3501170799        4.9145171398        4.4515185738
 Br         8.2188763322        5.0897807358        5.2784256170
 Br         4.4802334600        7.4855748393        3.3890790540
 Br         3.8318182042        5.5928947903        6.7221320920
  C         6.6129161225        7.0550423057        7.1893448594
  N         6.4401698934        7.8037132110        5.9396915968
  H         6.5913057221        8.8032538865        6.1902775128
  H         5.5092204642        7.5909935858        5.5152835143
  H         7.1264053554        7.4874393909        5.2464869452
  H         5.9947684757        7.5544005636        7.9252606764
  H         7.6567056106        7.1281049664        7.4705208735
  H         6.4157977951        5.9953495073        6.9011785685
      96
 i =      129, E =      -806.2973002051
 Pb        -0.3871667297       -0.0602294295       -0.2697361522
 Br         2.4588625660        0.1543596966        0.6036013003
 Br         0.4431230941        2.4568182171        0.8267772982
 Br        -1.7412707115       -0.9800476718        1.9911063773
  C         3.9797383880        1.8646236578        2.6736874680
  N         4.2205149351        2.7086059997        1.4865177322
  H         4.1929546051        3.7035395380        1.8381873393
  H         3.5103235351        2.5403505413        0.7500198705
  H         5.1302687274        2.4419521115        1.0719295530
  H         2.9233406482        1.8990318870        2.9262803157
  H         4.5780895361        2.3466707389        3.4520051593
  H         4.1795422577        0.8410056504        2.2678095078
 Pb         5.2793439967       -0.1708315986       -0.1462744350
 Br         8.0074419329       -0.5541309277       -1.1040352102
 Br         6.1217854696        2.4006088447       -1.1475492927
 Br         6.8309584459        0.4972086169        2.0826513035
  C         8.8420393912        2.4038616877        2.7276278391
  N         8.7501784230        2.3815743963        1.2373251337
  H         9.3303319773        3.1347234691        0.8238309297
  H         7.7864500666        2.5399852129        0.9032918300
  H         9.0817337429        1.4865187085        0.8287728859
  H         7.8623546571        2.4578609036        3.1949971338
  H         9.4056504229        3.2639608769        3.0324091523
  H         9.3200993801        1.4984003456        3.0510755100
 Pb        -0.3432514329        5.0415042481       -0.1004001231
 Br         2.4950879488        5.1666356830        0.6476164035
 Br        -1.1072473647        7.6120768186       -1.2113274822
 Br        -1.8208267069        5.7064359704        2.1490539747
  C         0.9410507923        7.0741406061        2.6578829336
  N         0.9267440935        7.8704358296        1.4221640175
  H         0.9112831753        8.8752709471        1.7129710974
  H         0.1282584845        7.5934337638        0.8125369292
  H         1.7855630080        7.7041940893        0.8650071025
  H         0.1839283586        7.5352022466        3.2852604643
  H         1.9135386588        7.1744450550        3.1247071652
  H         0.8103559482        6.0279356478        2.2798179291
 Pb         5.3486363857        5.0031643681       -0.1818103559
 Br         8.1872767344        4.8321678145       -0.9598101994
 Br         4.4619259217        7.5691062496        0.7971399857
 Br         6.7705525626        4.2674571036        2.1241729315
  C         7.4203463645        7.5576910661        2.7217111600
  N         7.4475074231        7.5266110102        1.2337797027
  H         7.3436307015        8.4656611850        0.8146656249
  H         6.6974324774        6.9204250652        0.8470359282
  H         8.3276569136        7.1232772732        0.8688962666
  H         6.8196251016        8.3874731065        3.0385185922
  H         8.4138776474        7.6846441025        3.1279443234
  H         7.0223996896        6.6252696305        3.0789859943
 Pb        -0.3358165439       -0.2601963994        4.2842995347
 Br         2.4055369203       -0.5691543529        3.4694865007
 Br         0.4974112335        2.3548845892        3.3574201315
 Br         0.9922456388        0.6166749196        6.5740683618
  C         3.1702702555        2.3852348235        7.2974911586
  N         3.1021074385        2.3825220108        5.8117978964
  H         3.5040346465        3.2447879129        5.4107731771
  H         2.1264998275        2.3313209607        5.4728786334
  H         3.6045711062        1.5688833111        5.3883378974
  H         2.1746204820        2.3619461991        7.7277000095
  H         3.6762326597        3.2635316649        7.6424748840
  H         3.6909472347        1.5039572770        7.6119552858
 Pb         5.2552250778       -0.1880741212        4.2942743597
 Br         8.1131948438       -0.1052692389        5.0988789594
 Br         6.1093030259        2.3403623042        5.3966640059
 Br         3.8892514214       -0.8658985023        6.6541224094
  C         9.5149088125        2.2222604911        7.3266162153
  N         9.6496953120        2.3899745824        5.8872136811
  H         9.2339254887        3.2955457715        5.5731832183
  H         9.0903054145        1.6450356291        5.4209320555
  H        10.6112376730        2.2835212981        5.5367250520
  H         8.6525286508        2.8157978900        7.6419849235
  H        10.3698858015        2.6475832500        7.8426170584
  H         9.1885869325        1.2049794652        7.5114722893
 Pb        -0.2306209799        4.9631151073        4.3319721780
 Br         2.6212104404        4.6223976246        3.4981061802
 Br        -1.1192809361        7.5156328735        5.3287339452
 Br         0.9746110168        4.2174217421        6.7130396081
  C         1.8522680729        7.6296734359        7.3903350430
  N         1.8602890591        7.5369421792        5.9046677080
  H         1.7883696623        8.4551208865        5.4354084087
  H         1.0867561501        6.9446869073        5.5472031265
  H         2.7106092266        7.0665060373        5.5695559541
  H         1.3632698397        8.5458960560        7.6912279441
  H         2.8618836041        7.6426399091        7.7820858375
  H         1.3464861906        6.7701202037        7.7817398092
 Pb         5.3459068011        4.9224779836        4.4339674544
 Br         8.2001642478        5.1201236537        5.2686229162
 Br         4.4841000169        7.4943292228        3.3758418215
 Br         3.8112299277        5.5957897029        6.6965039612
  C         6.5896051809        7.0689151876        7.1814748118
  N         6.4248076150        7.8307649017        5.9346972846
  H         6.5355164355        8.8382059681        6.2124853827
  H         5.5012125317        7.5944046817        5.5000310301
  H         7.1367159400        7.5465022656        5.2384576131
  H         5.9658630074        7.5721130157        7.9097435998
  H         7.6374434955        7.1318868947        7.4659079053
  H         6.3809979851        6.0201594103        6.8736951797
      96
 i =      130, E =      -806.3007032503
 Pb        -0.3854042347       -0.0762651345       -0.2636142953
 Br         2.4533262546        0.1611195692        0.6156046348
 Br         0.4328930366        2.4552878752        0.8115122613
 Br        -1.7500712903       -0.9849237183        1.9904907513
  C         3.9553250925        1.9063374057        2.6753184760
  N         4.2262082397        2.7320281904        1.4881532742
  H         4.2226524323        3.7268128768        1.8305008381
  H         3.5074787297        2.5871264033        0.7619312506
  H         5.1272470961        2.4219995171        1.0600194833
  H         2.9035817884        2.0012564894        2.9377268623
  H         4.5809984981        2.3668458272        3.4489165733
  H         4.1232157325        0.8820501325        2.2838214781
 Pb         5.2580417766       -0.1816097078       -0.1571795777
 Br         7.9874251213       -0.5687638497       -1.0964729546
 Br         6.1040088661        2.3967995627       -1.1500029245
 Br         6.8025959669        0.4924733004        2.0696118292
  C         8.8004958106        2.4023713205        2.7291933227
  N         8.7286786628        2.3782209404        1.2387556908
  H         9.3157407616        3.1193872409        0.8271231650
  H         7.7698245515        2.5519273476        0.8935639001
  H         9.0505496423        1.4776464220        0.8324454138
  H         7.8139496653        2.4638271156        3.1868452077
  H         9.3585346088        3.2692037083        3.0404795800
  H         9.2723088414        1.4923441726        3.0537731848
 Pb        -0.3434191539        5.0394159692       -0.1307566088
 Br         2.4841466953        5.2003782998        0.6498012125
 Br        -1.0974863735        7.6210725729       -1.2069042068
 Br        -1.8027476708        5.7228983413        2.1330782673
  C         0.9509389921        7.0956713493        2.6554286913
  N         0.9180467944        7.8999312166        1.4271558412
  H         0.8830636984        8.9006860903        1.7296592393
  H         0.1215070841        7.6064664441        0.8271643648
  H         1.7830088136        7.7479880354        0.8684421366
  H         0.2043783457        7.5450972584        3.3018989292
  H         1.9257436112        7.1893333431        3.1141574222
  H         0.8224767704        6.0588096158        2.2761533841
 Pb         5.3384393259        5.0135402624       -0.2020602304
 Br         8.1748282477        4.7938373570       -1.0020619425
 Br         4.4507100742        7.5794141220        0.7834277995
 Br         6.7918495802        4.3037493880        2.0975054768
  C         7.4037563078        7.5751941976        2.7119783275
  N         7.4272267971        7.5210007601        1.2246724014
  H         7.3099931672        8.4494932959        0.7858054548
  H         6.6886534932        6.8938376830        0.8524155734
  H         8.3142478216        7.1219132365        0.8676129103
  H         6.8291191635        8.4339367876        3.0206562539
  H         8.4019375571        7.6745491897        3.1177264534
  H         6.9753087207        6.6614675169        3.0851509231
 Pb        -0.3396873230       -0.2507947832        4.2751978372
 Br         2.3979773272       -0.5536965986        3.4462156238
 Br         0.4744163247        2.3677104987        3.3495926224
 Br         1.0063273767        0.6029191950        6.5627109550
  C         3.1573491202        2.3853738913        7.2883206492
  N         3.1018723195        2.3826482111        5.8021232486
  H         3.5366258270        3.2333074606        5.3993809396
  H         2.1288570578        2.3519564404        5.4538332205
  H         3.5939065896        1.5655055956        5.3897790127
  H         2.1572437827        2.3813391521        7.7107926955
  H         3.6674039890        3.2665034762        7.6382643262
  H         3.6720033777        1.4991373804        7.6134981007
 Pb         5.2417994550       -0.1793481762        4.2906470461
 Br         8.1008540621       -0.0908917308        5.1150101561
 Br         6.1018388563        2.3581553051        5.3666716202
 Br         3.8512995225       -0.8564607079        6.6351613215
  C         9.5141336561        2.1729747489        7.2945650847
  N         9.6385168374        2.4164814086        5.8634644048
  H         9.2378156566        3.3458562539        5.6052362092
  H         9.0707750136        1.6944604094        5.3565425250
  H        10.6008884731        2.3150522267        5.5057864642
  H         8.6353507097        2.7285783235        7.6431249173
  H        10.3567420383        2.6028286066        7.8194916286
  H         9.2219557027        1.1295684890        7.4206574178
 Pb        -0.2356542509        4.9796085450        4.3334013775
 Br         2.6098230015        4.6385393952        3.4780326168
 Br        -1.1098026739        7.5412234645        5.3204877207
 Br         0.9845263685        4.2143312718        6.6875958759
  C         1.8504694908        7.6302183755        7.3715833437
  N         1.8628856865        7.5616509439        5.8850453325
  H         1.7707464315        8.4843802770        5.4301871436
  H         1.0992895329        6.9577657357        5.5247164735
  H         2.7189434193        7.1104391488        5.5447950400
  H         1.3644056780        8.5422568616        7.6915934090
  H         2.8656661939        7.6291720060        7.7613399242
  H         1.3481027021        6.7656823306        7.7464323576
 Pb         5.3359422217        4.9406930136        4.3998588852
 Br         8.1689587151        5.1510375584        5.2556419666
 Br         4.4721124782        7.5248857854        3.3687777378
 Br         3.7874847111        5.5985063996        6.6605290552
  C         6.5766680987        7.0846324955        7.1779870525
  N         6.4071706493        7.8639560151        5.9406998717
  H         6.4835286924        8.8718118950        6.2393969261
  H         5.4965495152        7.6080542090        5.4906151902
  H         7.1468503991        7.6198294194        5.2505056499
  H         5.9552299688        7.5909088695        7.9108454216
  H         7.6251506341        7.1378864639        7.4660495880
  H         6.3594488129        6.0491470479        6.8494179233
      96
 i =      131, E =      -806.3099894667
 Pb        -0.3679891460       -0.1001700451       -0.2386686974
 Br         2.4552773027        0.1697039345        0.6120213982
 Br         0.4245729642        2.4551660728        0.8043554087
 Br        -1.7499586755       -0.9933237082        2.0115116896
  C         3.9120908993        1.9495828517        2.6827033979
  N         4.2144150022        2.7663208240        1.5004171396
  H         4.2593032488        3.7657038300        1.8353338637
  H         3.4856704376        2.6482076467        0.7775673699
  H         5.1017125772        2.4016351893        1.0631755697
  H         2.8701041652        2.1162625963        2.9704058099
  H         4.5713544301        2.3876111417        3.4572568300
  H         4.0475058525        0.9241726230        2.3089026988
 Pb         5.2250657350       -0.2043414432       -0.1799686796
 Br         7.9724156090       -0.5885128888       -1.0649303305
 Br         6.0814744858        2.3776261125       -1.1756110211
 Br         6.7520066038        0.4759207264        2.0543115058
  C         8.7345224053        2.4020304824        2.7343039735
  N         8.6814768075        2.3829638700        1.2416351369
  H         9.2995177628        3.1124920172        0.8350266208
  H         7.7379264386        2.5807349619        0.8780376391
  H         8.9888812627        1.4795577892        0.8333634901
  H         7.7332214791        2.4468589442        3.1717964088
  H         9.2736654623        3.2706857796        3.0666634423
  H         9.2160074198        1.4875138709        3.0496264884
 Pb        -0.3451801792        5.0329072136       -0.1719616702
 Br         2.4682768405        5.2237691908        0.6303173190
 Br        -1.0847024271        7.6274169254       -1.1955027570
 Br        -1.7332862180        5.7534293227        2.1117498156
  C         0.9702900207        7.1270532810        2.6627050268
  N         0.9141962114        7.9404446591        1.4386653989
  H         0.8515735553        8.9382300297        1.7528471988
  H         0.1204195862        7.6214056124        0.8493538789
  H         1.7846032458        7.8044114532        0.8783189527
  H         0.2359652710        7.5570585814        3.3396997622
  H         1.9542441204        7.2254802735        3.1038701442
  H         0.8537044892        6.0993922607        2.2767318151
 Pb         5.3207291997        5.0063012750       -0.2474905224
 Br         8.1579691978        4.7425223076       -1.0755979763
 Br         4.4344756433        7.5741994034        0.7565232355
 Br         6.8033566217        4.3576909188        2.0524784567
  C         7.3774663088        7.5968590975        2.7106655977
  N         7.4120832466        7.4978452215        1.2237040469
  H         7.2680379157        8.4075939962        0.7499815935
  H         6.6963443445        6.8375159732        0.8720704250
  H         8.3108982322        7.1099367614        0.8877044072
  H         6.8327609159        8.4842551997        2.9987266729
  H         8.3759646230        7.6570171635        3.1267729479
  H         6.9049566239        6.7127063705        3.1025352315
 Pb        -0.3490750639       -0.2412581197        4.2925376574
 Br         2.3853746172       -0.5058909507        3.4434417417
 Br         0.4355061773        2.3763206780        3.3504365249
 Br         1.0126503561        0.5837336064        6.5822779546
  C         3.1405431327        2.3852017497        7.3017408501
  N         3.0916455526        2.3870292131        5.8149277488
  H         3.5610109835        3.2151884828        5.4148681669
  H         2.1210858220        2.3873495616        5.4681752868
  H         3.5458408719        1.5344799769        5.4071334550
  H         2.1397177524        2.3861904447        7.7281078844
  H         3.6567963132        3.2573371758        7.6527632040
  H         3.6513212887        1.4988631112        7.6261457740
 Pb         5.2292551038       -0.1639710563        4.3053643675
 Br         8.0864436726       -0.0753759241        5.1520158983
 Br         6.0958298212        2.3894548570        5.3350950399
 Br         3.8021173487       -0.8412180050        6.6268493917
  C         9.5091798129        2.0859236892        7.2661198314
  N         9.6316296568        2.4521305733        5.8487448315
  H         9.2537898592        3.4216443477        5.6851322302
  H         9.0395913649        1.7980757842        5.2799429896
  H        10.5913729040        2.3553732381        5.4791236310
  H         8.5925659625        2.5547363171        7.6587522351
  H        10.3300125345        2.5276487758        7.8104361926
  H         9.3136378225        0.9943593902        7.2659092842
 Pb        -0.2507888339        4.9916079352        4.3475461924
 Br         2.5798663275        4.6644170028        3.4651011839
 Br        -1.0848549733        7.5636049676        5.3447817695
 Br         0.9871311712        4.1971813317        6.6750190458
  C         1.8586168071        7.6195589559        7.3620550679
  N         1.8644263405        7.5819538628        5.8697364004
  H         1.7370383701        8.5136438089        5.4447074775
  H         1.1270537661        6.9570360666        5.5012074511
  H         2.7445293399        7.1821772490        5.5257357099
  H         1.3841322947        8.5244356369        7.7114118684
  H         2.8737616227        7.5855130285        7.7559187408
  H         1.3318224111        6.7494788565        7.7149424845
 Pb         5.3121295660        4.9674630389        4.3479477638
 Br         8.1090663520        5.2007267721        5.2231150188
 Br         4.4470220516        7.5667553877        3.3654543489
 Br         3.7629860138        5.5870644716        6.6176873733
  C         6.5501023383        7.1109917499        7.2163163977
  N         6.3849064178        7.9094221044        5.9879392444
  H         6.4097733507        8.9146908351        6.3064357861
  H         5.4988596354        7.6313737366        5.5006998905
  H         7.1590707787        7.7192967874        5.3077465287
  H         5.9150254822        7.6172193300        7.9453353612
  H         7.5985380427        7.1672754131        7.5162283793
  H         6.3328711361        6.0920887127        6.8361655548
      96
 i =      132, E =      -806.3150770740
 Pb        -0.3626874504       -0.1167696664       -0.2089058914
 Br         2.4652451596        0.1669541085        0.6142325394
 Br         0.4261628757        2.4453933954        0.8110528117
 Br        -1.7458675586       -0.9926628546        2.0448424883
  C         3.9098990263        1.9691372450        2.7001428906
  N         4.2078017792        2.7747637929        1.5182490131
  H         4.2736590945        3.7778756561        1.8345141803
  H         3.4656386396        2.6708228186        0.8041443790
  H         5.0827069658        2.4039797891        1.0700965471
  H         2.8730257493        2.1651512505        3.0178826556
  H         4.5931917327        2.3899823360        3.4666512704
  H         4.0302309297        0.9409648639        2.3380397013
 Pb         5.2243348628       -0.2147326505       -0.2022332735
 Br         7.9811428581       -0.5818412402       -1.0369004784
 Br         6.0762071965        2.3600478327       -1.2057322094
 Br         6.7204906702        0.4714746674        2.0541477542
  C         8.6996077813        2.3853612064        2.7353922295
  N         8.6781374576        2.3777747978        1.2416017238
  H         9.2826304637        3.0999300735        0.8456388461
  H         7.7343882391        2.5986580075        0.8758533378
  H         8.9729611376        1.4739317572        0.8288617098
  H         7.6937581334        2.4099185700        3.1550112981
  H         9.2090273918        3.2792078162        3.0847220424
  H         9.1974070253        1.4736541370        3.0406080333
 Pb        -0.3422369943        5.0100715086       -0.1988828475
 Br         2.4656087086        5.2014773891        0.6029587424
 Br        -1.0826648032        7.6113605504       -1.1875229240
 Br        -1.7001708020        5.7690682673        2.1009869306
  C         0.9808196737        7.1232778000        2.6736200167
  N         0.9211272666        7.9471338101        1.4531786247
  H         0.8440009101        8.9408681588        1.7791372401
  H         0.1370624683        7.6184319509        0.8512914335
  H         1.8013248823        7.8302962737        0.9057330807
  H         0.2586685304        7.5597195970        3.3722962544
  H         1.9802841220        7.2055708197        3.0956725178
  H         0.8406335791        6.1009132391        2.2853072973
 Pb         5.3184527047        4.9921147399       -0.2838922776
 Br         8.1654199688        4.7206308578       -1.1158119399
 Br         4.4280286832        7.5543218188        0.7492073056
 Br         6.8133828821        4.3822044211        2.0241224139
  C         7.3659769633        7.5987557185        2.7221457763
  N         7.4090943809        7.4745128735        1.2385335513
  H         7.2450360893        8.3692688928        0.7478228772
  H         6.7153577897        6.7894783104        0.8952065476
  H         8.3205433966        7.1051136013        0.9177520028
  H         6.8337469539        8.4997936654        2.9923964966
  H         8.3577843067        7.6451047287        3.1541321566
  H         6.8677314835        6.7375520253        3.1229386795
 Pb        -0.3546557376       -0.2424842178        4.3328331046
 Br         2.3843577673       -0.4707301690        3.4717141268
 Br         0.4252927554        2.3665895958        3.3570131153
 Br         1.0148666483        0.5731615041        6.6289599249
  C         3.1385769378        2.3679803211        7.3342538912
  N         3.0895681255        2.3633192916        5.8424840574
  H         3.5890259156        3.1755968561        5.4384066820
  H         2.1146551341        2.4031733612        5.4994698678
  H         3.5240096977        1.5221820705        5.4405808954
  H         2.1419640645        2.3630721039        7.7662315967
  H         3.6504048750        3.2527572527        7.6818781647
  H         3.6620883911        1.4889686051        7.6519930331
 Pb         5.2326362093       -0.1510829743        4.3424354787
 Br         8.0932511752       -0.0622044869        5.1971598940
 Br         6.1032936962        2.4109903565        5.3373036452
 Br         3.7698254299       -0.8378754528        6.6450567298
  C         9.5328879184        2.0231168599        7.2621529432
  N         9.6386785017        2.4939087268        5.8723128397
  H         9.3053555122        3.4809240009        5.7772973948
  H         9.0375510250        1.8715687645        5.2651361005
  H        10.5972255637        2.3788835186        5.5030110903
  H         8.5816861239        2.4087287009        7.6752325476
  H        10.3326503189        2.4754539043        7.8335285159
  H         9.4527552824        0.8990208820        7.1513182031
 Pb        -0.2584004230        4.9847953135        4.3678902493
 Br         2.5586404173        4.6829089878        3.4801262249
 Br        -1.0817689836        7.5496464782        5.3906128731
 Br         0.9989177415        4.1777089891        6.6857547208
  C         1.8602941838        7.5846785335        7.3832881688
  N         1.8656349569        7.5738708214        5.8873467788
  H         1.7037134835        8.5108231883        5.4774831256
  H         1.1533836504        6.9267113876        5.5067390906
  H         2.7626613540        7.2233480418        5.5249366921
  H         1.4016577582        8.4885814197        7.7525369142
  H         2.8828103043        7.5244103915        7.7680933106
  H         1.3341355119        6.7187684403        7.7063444000
 Pb         5.3013591376        4.9768577830        4.3276466852
 Br         8.0816623484        5.2188838132        5.2026318689
 Br         4.4371112933        7.5793470967        3.3719394049
 Br         3.7603521524        5.5697060926        6.6103782270
  C         6.5345680562        7.1090645766        7.2591776344
  N         6.3730196875        7.9240869626        6.0406475254
  H         6.3762585522        8.9236478988        6.3584290138
  H         5.5066047761        7.6327360398        5.5390362356
  H         7.1614739276        7.7391883516        5.3817258893
  H         5.8910612916        7.6126623961        7.9868820105
  H         7.5672219402        7.1751232518        7.5818291936
  H         6.3190327911        6.1000905042        6.8605885206
      96
 i =      133, E =      -806.3201839497
 Pb        -0.3693683344       -0.1128621011       -0.2081927195
 Br         2.4728718497        0.1547374319        0.6070478835
 Br         0.4310874704        2.4384641757        0.8234316100
 Br        -1.7397800118       -0.9829275429        2.0531196596
  C         3.9509123998        1.9535113406        2.7033065318
  N         4.2166324078        2.7609920569        1.5208030329
  H         4.2740708382        3.7636103396        1.8313681908
  H         3.4686417280        2.6449892257        0.8143400716
  H         5.0892917157        2.4234206742        1.0710522250
  H         2.9153150502        2.1107629876        3.0288978146
  H         4.6216986961        2.3817677100        3.4667402228
  H         4.0802359163        0.9213861093        2.3446897137
 Pb         5.2449058430       -0.2099706454       -0.2072619610
 Br         8.0049891065       -0.5608257807       -1.0361090587
 Br         6.0918302114        2.3630098273       -1.2081308732
 Br         6.7317770125        0.4878273672        2.0606001509
  C         8.7272938161        2.3801366089        2.7341685783
  N         8.6950454700        2.3733458640        1.2408167276
  H         9.3186608861        3.1039339563        0.8372560353
  H         7.7546839462        2.5785453602        0.8801440986
  H         8.9971924887        1.4699334858        0.8317225574
  H         7.7166478110        2.3904654084        3.1424064225
  H         9.2346205570        3.2651234110        3.0849260974
  H         9.2270754252        1.4744700840        3.0414875044
 Pb        -0.3415213275        4.9968021658       -0.1923853275
 Br         2.4739509115        5.1557576444        0.6011962995
 Br        -1.0864347124        7.5904385264       -1.1945532566
 Br        -1.7196686091        5.7470121741        2.1027280565
  C         0.9848947040        7.0940703922        2.6724770310
  N         0.9392067325        7.9192879233        1.4511041957
  H         0.8587946722        8.9140156234        1.7761881948
  H         0.1561016523        7.5874781797        0.8364265511
  H         1.8203301469        7.8040897287        0.9169012649
  H         0.2601266222        7.5476853297        3.3630893497
  H         1.9853937926        7.1780051748        3.0923697791
  H         0.8207060465        6.0674337923        2.2924407409
 Pb         5.3293938886        4.9815296975       -0.2728971928
 Br         8.1874230194        4.7370709210       -1.0903359436
 Br         4.4371035110        7.5373591015        0.7638687061
 Br         6.8062989672        4.3555533898        2.0378764257
  C         7.3869702068        7.5821227632        2.7305939501
  N         7.4310261727        7.4680293325        1.2518484255
  H         7.2616730332        8.3617657661        0.7678852653
  H         6.7366841321        6.7865322988        0.9011595992
  H         8.3435378290        7.1051452096        0.9278005865
  H         6.8459259802        8.4691489784        3.0016510938
  H         8.3784754684        7.6422021345        3.1645090221
  H         6.9025309495        6.7175075163        3.1280489468
 Pb        -0.3559334824       -0.2483802623        4.3485307458
 Br         2.3952856291       -0.4759471801        3.5067984028
 Br         0.4366258666        2.3527193645        3.3585398879
 Br         1.0127312701        0.5824291339        6.6446216857
  C         3.1506688403        2.3666725318        7.3450585040
  N         3.0938287137        2.3647744498        5.8542322980
  H         3.5886433633        3.1756843887        5.4449480925
  H         2.1264526669        2.3971001817        5.5117710481
  H         3.5251128232        1.5106868913        5.4535069403
  H         2.1556057297        2.3390738620        7.7764864683
  H         3.6516090716        3.2539404058        7.6966792995
  H         3.6818505010        1.4920067220        7.6584502248
 Pb         5.2468501169       -0.1525370739        4.3532983616
 Br         8.1078368266       -0.0603610162        5.1923432371
 Br         6.1166203318        2.4019277406        5.3663523292
 Br         3.8010769626       -0.8494089056        6.6582378430
  C         9.5552153005        2.0215229258        7.2747051556
  N         9.6543387000        2.4976202564        5.9019039404
  H         9.3359627261        3.4735224157        5.8142964981
  H         9.0527890412        1.8886708121        5.3104727789
  H        10.6146719712        2.3718585627        5.5360767199
  H         8.6012429903        2.3858526646        7.6680911927
  H        10.3519928040        2.4822093519        7.8556837799
  H         9.5260810102        0.9143285989        7.1471024388
 Pb        -0.2617381938        4.9669202952        4.3657370066
 Br         2.5616651241        4.6772793573        3.4979738340
 Br        -1.0938643947        7.5182202615        5.4064622080
 Br         0.9943242378        4.1747671180        6.6969190745
  C         1.8737150181        7.5545822585        7.3921993928
  N         1.8691519706        7.5419401423        5.9003796134
  H         1.6939435260        8.4744407864        5.4915525477
  H         1.1565513932        6.8877903393        5.5224604225
  H         2.7701971980        7.2021794421        5.5280683487
  H         1.4170368885        8.4577331596        7.7600706614
  H         2.8911381208        7.5071902226        7.7721612395
  H         1.3396794272        6.6876466405        7.7348767611
 Pb         5.3144492014        4.9568323884        4.3510248065
 Br         8.1063780644        5.1961435750        5.2108084431
 Br         4.4551385010        7.5505463553        3.3797500699
 Br         3.7869270342        5.5603839296        6.6360505861
  C         6.5425997543        7.0946400221        7.2613707712
  N         6.3853385455        7.8955850848        6.0410417283
  H         6.3981963297        8.8948576825        6.3520532484
  H         5.5169871599        7.6048651909        5.5539349482
  H         7.1685498808        7.6937836432        5.3992668678
  H         5.8939031573        7.5833893527        7.9914986330
  H         7.5726165224        7.1522428671        7.5957303114
  H         6.3332755536        6.0812151464        6.8859906450
      96
 i =      134, E =      -806.3283836530
 Pb        -0.3717212879       -0.1141512443       -0.2205984456
 Br         2.4695394205        0.1609337418        0.6056081025
 Br         0.4337536841        2.4314113639        0.8135202063
 Br        -1.7805109299       -0.9627810257        2.0436806534
  C         3.9822239636        1.9543194464        2.7073353589
  N         4.2460154036        2.7820076295        1.5315693178
  H         4.3633368560        3.7805665849        1.8730571489
  H         3.4749067489        2.7124896874        0.8290710401
  H         5.0984864687        2.4245497022        1.0692420629
  H         2.9455729599        2.0798997119        3.0259099098
  H         4.6383571214        2.3813299384        3.4777766823
  H         4.1080965809        0.9225809455        2.3212936616
 Pb         5.2388109515       -0.2098431506       -0.2046576217
 Br         7.9952031683       -0.5616013743       -1.0300020759
 Br         6.0971316271        2.3691924397       -1.1963029029
 Br         6.7488611665        0.4881575057        2.0524645159
  C         8.7181405338        2.3743971908        2.7399601917
  N         8.7048474496        2.3711663078        1.2412120398
  H         9.3578412785        3.0934887783        0.8464411219
  H         7.7721109214        2.5962148470        0.8699195923
  H         8.9939904794        1.4555286658        0.8361019392
  H         7.6980197450        2.3811036691        3.1242056263
  H         9.2316293068        3.2418563774        3.1027951313
  H         9.2007247283        1.4709598586        3.0597806305
 Pb        -0.3470157497        4.9879199466       -0.2061609452
 Br         2.4689275007        5.1444745121        0.6099464200
 Br        -1.0876221336        7.5844416842       -1.2142318023
 Br        -1.7265402122        5.7179516737        2.0826324582
  C         1.0000590391        7.0967650923        2.6689570481
  N         0.9284600954        7.9300434299        1.4454235552
  H         0.8223304624        8.9206718266        1.7841900729
  H         0.1339501946        7.5689207705        0.8396763385
  H         1.7908323442        7.8452548774        0.8984468080
  H         0.2590447069        7.5461780896        3.3452788428
  H         1.9957732531        7.2137023862        3.0874283764
  H         0.8324666437        6.0667397541        2.2985994517
 Pb         5.3150692014        4.9761112994       -0.2653738739
 Br         8.1785118689        4.6901621840       -1.1244634790
 Br         4.4161053783        7.5291641125        0.7645960805
 Br         6.8161087307        4.3617602261        2.0404583436
  C         7.3847305635        7.5648142046        2.7276567235
  N         7.4255282703        7.4326523381        1.2503674632
  H         7.2239169359        8.3145813622        0.7448356196
  H         6.7380251026        6.7305359894        0.9032390048
  H         8.3315368996        7.0748503052        0.9192863325
  H         6.8675817553        8.4579778386        2.9946102475
  H         8.3878226488        7.5959666581        3.1485949530
  H         6.8849527583        6.7130962912        3.1452532018
 Pb        -0.3579105561       -0.2438306446        4.3415253667
 Br         2.3960591281       -0.4757867461        3.4924001293
 Br         0.4437179850        2.3525064388        3.3486767342
 Br         1.0530906750        0.5741979421        6.6249278986
  C         3.1473491523        2.3842616268        7.3484595580
  N         3.1031772456        2.3748774155        5.8508564039
  H         3.6210605829        3.1724744038        5.4480529568
  H         2.1360913150        2.4550082172        5.4952656707
  H         3.5098889931        1.4985030478        5.4552318927
  H         2.1521647381        2.3570468337        7.7683712157
  H         3.6536124514        3.2556291444        7.7078967697
  H         3.6575547914        1.5030344556        7.6595179904
 Pb         5.2377985081       -0.1427491091        4.3423020637
 Br         8.0844917121       -0.0371974147        5.1901726663
 Br         6.1152038721        2.4062629472        5.3679239230
 Br         3.7696380597       -0.8325937704        6.6407588568
  C         9.5724187522        1.9436682612        7.2452690180
  N         9.6482582053        2.5322515060        5.8925387373
  H         9.3309022802        3.5289875590        5.8994077895
  H         9.0283713627        1.9886863528        5.2742880599
  H        10.6002104399        2.4030307259        5.4995898121
  H         8.5819780140        2.1889966269        7.6666805885
  H        10.3484729506        2.4414146596        7.8391915281
  H         9.6553277551        0.8412173307        7.0091180710
 Pb        -0.2755972472        4.9676725590        4.3400247084
 Br         2.5515108043        4.6713145598        3.4766620288
 Br        -1.1144097568        7.5101628265        5.3865667710
 Br         1.0064073998        4.1833211483        6.6726345392
  C         1.8885953088        7.5434784845        7.3704152049
  N         1.8656286361        7.5318741146        5.8812834215
  H         1.6432138997        8.4562203898        5.4720954104
  H         1.1686804261        6.8476392810        5.5075953188
  H         2.7772348122        7.2246730513        5.4935165804
  H         1.4312803944        8.4482551627        7.7369382638
  H         2.9010298851        7.5119942123        7.7424246774
  H         1.3481224364        6.6725809041        7.7429816563
 Pb         5.3019197603        4.9541677956        4.3502216489
 Br         8.0983601038        5.2039355487        5.2045782152
 Br         4.4618944433        7.5463770102        3.3829732632
 Br         3.7639295014        5.5358221310        6.6337917882
  C         6.5108679929        7.0852413166        7.2559203180
  N         6.3629339142        7.9154082529        6.0528430049
  H         6.3179976020        8.9172884729        6.3967042579
  H         5.5223173342        7.5688207479        5.5199178995
  H         7.1760597266        7.7740463460        5.4239931417
  H         5.8442742269        7.5454593129        7.9922995661
  H         7.5373521623        7.1404774125        7.6056337220
  H         6.3201896928        6.0699033271        6.8608308777
      96
 i =      135, E =      -806.3276913191
 Pb        -0.3702341636       -0.1170529572       -0.2319482561
 Br         2.4741323681        0.1606768510        0.6010577046
 Br         0.4334195960        2.4186537697        0.8186690172
 Br        -1.7614723273       -0.9639704754        2.0473591666
  C         3.9953674534        1.9460079494        2.7152425595
  N         4.2403768102        2.7691042224        1.5255647816
  H         4.3364720051        3.7671526534        1.8671886409
  H         3.4758044223        2.6787109737        0.8340423059
  H         5.0894817372        2.4263298463        1.0540694845
  H         2.9592014240        2.0668006148        3.0285575451
  H         4.6464080647        2.3886593152        3.4796110157
  H         4.1257080636        0.9130348582        2.3298420259
 Pb         5.2506291748       -0.1983602449       -0.2039181743
 Br         8.0109476011       -0.5526170662       -1.0468357043
 Br         6.1035449249        2.3766338649       -1.1977972287
 Br         6.7356065574        0.5012207630        2.0585497534
  C         8.7310737117        2.3641657800        2.7381484692
  N         8.7225742242        2.3575767939        1.2390981772
  H         9.3422326831        3.0839197854        0.8509727551
  H         7.7843539383        2.5795053819        0.8705150353
  H         9.0186067775        1.4513349011        0.8357285709
  H         7.7234774696        2.3769050279        3.1260493045
  H         9.2415607719        3.2374338293        3.1013530220
  H         9.2175309790        1.4677239068        3.0728658033
 Pb        -0.3503595494        4.9775227222       -0.1941634102
 Br         2.4722051753        5.1231023652        0.6080443926
 Br        -1.0922627693        7.5600854331       -1.2302998543
 Br        -1.7417689680        5.7014698728        2.0940114075
  C         1.0130648471        7.0733027066        2.6693590000
  N         0.9380254879        7.8935957147        1.4415266337
  H         0.8337241433        8.8843980998        1.7782172821
  H         0.1528613670        7.5387551827        0.8278072337
  H         1.8094772105        7.8356963534        0.8959405049
  H         0.2692309099        7.5147957760        3.3360142409
  H         2.0080087876        7.1817983451        3.0964576990
  H         0.8524683254        6.0436387387        2.2983340447
 Pb         5.3184613801        4.9689630021       -0.2409196537
 Br         8.1799437367        4.6938803909       -1.0855348129
 Br         4.4266581049        7.5189556074        0.7861920653
 Br         6.7976098033        4.3268170122        2.0704836147
  C         7.3937296981        7.5506927508        2.7368617672
  N         7.4351514305        7.4320919710        1.2558325152
  H         7.2306108366        8.3151741415        0.7683524330
  H         6.7468082613        6.7287364546        0.9047272564
  H         8.3450329943        7.0826014452        0.9224733732
  H         6.8782086849        8.4397233710        3.0130704147
  H         8.3951581800        7.5834783325        3.1547241633
  H         6.9142047970        6.6912690419        3.1521414710
 Pb        -0.3638877348       -0.2364936069        4.3553107559
 Br         2.3977229497       -0.4805053606        3.5199860202
 Br         0.4408212007        2.3502749958        3.3570008039
 Br         1.0383839689        0.5768632745        6.6398043941
  C         3.1495272001        2.3838191253        7.3611024957
  N         3.1055859701        2.3732343817        5.8632024358
  H         3.6156503964        3.1719027729        5.4561677190
  H         2.1381576080        2.4489256199        5.5103648963
  H         3.5160544820        1.5030968612        5.4660763398
  H         2.1557565314        2.3472922556        7.7768892196
  H         3.6464491527        3.2596858168        7.7246044095
  H         3.6595549590        1.5029906766        7.6690741632
 Pb         5.2415970813       -0.1458378990        4.3523715136
 Br         8.0804117238       -0.0326508138        5.1768730905
 Br         6.1159457282        2.3911940412        5.4068435068
 Br         3.8082415150       -0.8490020006        6.6611060682
  C         9.5750479825        1.9469542388        7.2658049019
  N         9.6482367132        2.5345873610        5.9218425531
  H         9.3307415701        3.5312846766        5.9556676053
  H         9.0275431099        2.0071897700        5.2983793158
  H        10.5994892641        2.4147746643        5.5223055100
  H         8.5874312415        2.1538659311        7.6721766269
  H        10.3367809305        2.4547137942        7.8699785033
  H         9.6756313620        0.8695619265        7.0244489230
 Pb        -0.2808832610        4.9522396044        4.3511384165
 Br         2.5557414695        4.6507715660        3.5095566304
 Br        -1.1228633711        7.4931684222        5.3985320674
 Br         0.9942977779        4.1768871359        6.6923118545
  C         1.8822091039        7.5293038524        7.3945491465
  N         1.8636911718        7.5051396401        5.8994586152
  H         1.6302425225        8.4255581484        5.4923095475
  H         1.1745817738        6.8164659883        5.5214085723
  H         2.7741698140        7.2042707646        5.5062509939
  H         1.4179212382        8.4279167358        7.7567735725
  H         2.9034339568        7.4893877885        7.7583557319
  H         1.3780948308        6.6585106329        7.7599722017
 Pb         5.3080325327        4.9393047229        4.3871154883
 Br         8.1156513549        5.1806243681        5.2193532176
 Br         4.4696186805        7.5187160334        3.3896970508
 Br         3.7871830473        5.5358313874        6.6706750097
  C         6.5300681549        7.0451183866        7.2711488782
  N         6.3865801920        7.8733072319        6.0673259384
  H         6.3411113741        8.8741696586        6.3882268501
  H         5.5498247569        7.5437695278        5.5316555213
  H         7.1763444064        7.7431942228        5.4204930082
  H         5.8549181416        7.5116103832        7.9969728517
  H         7.5575421846        7.1199977319        7.6099624457
  H         6.3461821083        6.0258975502        6.8767111764
      96
 i =      136, E =      -806.3286605038
 Pb        -0.3712597919       -0.1261860787       -0.2347007761
 Br         2.4831488073        0.1647857555        0.5992469349
 Br         0.4361505989        2.4063831174        0.8115664716
 Br        -1.7348758764       -0.9622397411        2.0544853306
  C         4.0037974734        1.9439675626        2.7235070247
  N         4.2375885540        2.7613298958        1.5263713139
  H         4.3291903207        3.7587180416        1.8678179527
  H         3.4620573374        2.6723274378        0.8539062907
  H         5.0794139909        2.4011466215        1.0347016846
  H         2.9711460528        2.0884596166        3.0372764872
  H         4.6682132149        2.3886122069        3.4812039593
  H         4.1235452171        0.9152872860        2.3468402933
 Pb         5.2615949485       -0.1977664292       -0.2123198130
 Br         8.0292202374       -0.5483429893       -1.0499476090
 Br         6.1025497222        2.3733889747       -1.2056149093
 Br         6.7253647861        0.5014076435        2.0600235795
  C         8.7374154821        2.3663437330        2.7382284825
  N         8.7260468361        2.3573084065        1.2420284517
  H         9.3651085233        3.0837520454        0.8540639964
  H         7.7917805323        2.5792545918        0.8700984441
  H         9.0236753609        1.4550740022        0.8419860271
  H         7.7251473575        2.3658454501        3.1225873030
  H         9.2389458159        3.2421488815        3.1086046388
  H         9.2286170176        1.4710247923        3.0763465471
 Pb        -0.3512819340        4.9598911871       -0.2017550687
 Br         2.4718498264        5.1146153506        0.6085972366
 Br        -1.0937890096        7.5363284265       -1.2354247929
 Br        -1.7372609115        5.6979166992        2.0928474500
  C         1.0176022344        7.0587777137        2.6729986349
  N         0.9446838885        7.8775083702        1.4472620714
  H         0.8365891592        8.8687111128        1.7763845867
  H         0.1742466297        7.5261122914        0.8284544463
  H         1.8277504423        7.8336351421        0.9022956359
  H         0.2890273275        7.5068167596        3.3519083268
  H         2.0214550431        7.1494522918        3.0911397024
  H         0.8617169622        6.0354495937        2.2967746334
 Pb         5.3265590099        4.9625960426       -0.2401011747
 Br         8.1915348226        4.6698407149       -1.0804828580
 Br         4.4453868744        7.5072507083        0.7913884842
 Br         6.7974493384        4.3110394884        2.0749196515
  C         7.4113099520        7.5398327971        2.7442840037
  N         7.4422436885        7.4132780086        1.2606448033
  H         7.2334417021        8.2925299522        0.7740563411
  H         6.7640206069        6.7098268096        0.9124865395
  H         8.3681102228        7.0890712458        0.9307894262
  H         6.9065141429        8.4539011773        3.0142616138
  H         8.4096818624        7.5693605202        3.1623047554
  H         6.9145114777        6.6869525519        3.1581192520
 Pb        -0.3694864884       -0.2251115435        4.3669193978
 Br         2.3999509347       -0.4705347064        3.5430205085
 Br         0.4305038138        2.3546698792        3.3548850761
 Br         1.0379005082        0.5700134974        6.6531739405
  C         3.1481254313        2.3763646010        7.3644480550
  N         3.0993574749        2.3703658543        5.8722037729
  H         3.6400688121        3.1599451874        5.4615067549
  H         2.1357343376        2.4572206616        5.5208803834
  H         3.4995574037        1.4975642398        5.4780163462
  H         2.1502997125        2.3309957711        7.7793651665
  H         3.6368758029        3.2592259952        7.7302242663
  H         3.6770328558        1.4962441919        7.6806531359
 Pb         5.2519911684       -0.1416980424        4.3615184069
 Br         8.0950826856       -0.0243593443        5.1715841112
 Br         6.1254159952        2.3885577556        5.4183692394
 Br         3.8267357496       -0.8602695581        6.6744438683
  C         9.5978226871        1.9055928607        7.2644694840
  N         9.6558498191        2.5670322478        5.9473858171
  H         9.3694480648        3.5743541899        6.0381836764
  H         9.0247254457        2.0660966036        5.2878529897
  H        10.6001084063        2.4419116816        5.5329332933
  H         8.5910135098        2.0357937478        7.6713758832
  H        10.3310870250        2.4371252117        7.8854979881
  H         9.7673074828        0.8301432140        6.9645352736
 Pb        -0.2842430620        4.9471780704        4.3631166881
 Br         2.5577530530        4.6326827609        3.5363507259
 Br        -1.1180910461        7.4903317456        5.4102901737
 Br         0.9844584983        4.1628254460        6.6973336950
  C         1.8909470383        7.4993083491        7.4043769102
  N         1.8674446685        7.4845252288        5.9074812011
  H         1.6091135757        8.4040003571        5.5084619948
  H         1.1990608366        6.7867008724        5.5210432427
  H         2.7886905008        7.2200536544        5.5099437063
  H         1.4261324117        8.4006860549        7.7719158874
  H         2.9135950392        7.4516815234        7.7637863884
  H         1.3842175460        6.6272749059        7.7581578217
 Pb         5.3193615598        4.9328686136        4.3911703411
 Br         8.1243322112        5.1891466175        5.2138684810
 Br         4.4769225829        7.5076385974        3.3931353140
 Br         3.7968573919        5.5381857469        6.6755508484
  C         6.5440692768        7.0307930175        7.2802576104
  N         6.3939780003        7.8576385698        6.0751424640
  H         6.3371250985        8.8584542990        6.4134416285
  H         5.5618716082        7.5276867642        5.5376735699
  H         7.2050516302        7.7576279739        5.4447856308
  H         5.8587846831        7.4932901456        8.0040780882
  H         7.5650336844        7.1082738124        7.6353652802
  H         6.3658309491        6.0138148474        6.8899177407
      96
 i =      137, E =      -806.3312172290
 Pb        -0.3740327973       -0.1209112961       -0.2452711157
 Br         2.4878045704        0.1652721331        0.5953595361
 Br         0.4387371547        2.4080098822        0.8107927660
 Br        -1.7286036852       -0.9679410081        2.0454159225
  C         4.0100534798        1.9195922692        2.7217891349
  N         4.2383849504        2.7443428999        1.5242950041
  H         4.3086776063        3.7392857257        1.8683305165
  H         3.4549191341        2.6571830599        0.8578344860
  H         5.0821930447        2.3869071943        1.0261054373
  H         2.9789844781        2.0561438033        3.0303671809
  H         4.6726362700        2.3792844061        3.4742745292
  H         4.1427597772        0.8944270790        2.3321788496
 Pb         5.2728650628       -0.1941707401       -0.2047031287
 Br         8.0376212450       -0.5470951376       -1.0587931857
 Br         6.1110936676        2.3741359223       -1.1999591498
 Br         6.7542505467        0.4974080372        2.0646508913
  C         8.7625893013        2.3698064316        2.7342786822
  N         8.7516070038        2.3618211685        1.2438417668
  H         9.3744750474        3.0878772326        0.8598480499
  H         7.8107106314        2.5895365265        0.8754700882
  H         9.0413921586        1.4493669889        0.8363469869
  H         7.7524175029        2.3587147655        3.1288538027
  H         9.2593478982        3.2601442192        3.0988237934
  H         9.2591682473        1.4757170302        3.0634168244
 Pb        -0.3480396002        4.9577439222       -0.1913317960
 Br         2.4750636143        5.1244428880        0.6149765062
 Br        -1.0983059149        7.5275076623       -1.2366450089
 Br        -1.7394570543        5.6975628519        2.0948708834
  C         1.0046438815        7.0490835414        2.6643922448
  N         0.9422574971        7.8791348649        1.4436493936
  H         0.8371284198        8.8717542177        1.7681631087
  H         0.1797812775        7.5295758578        0.8243240333
  H         1.8236040105        7.8193630491        0.9001540674
  H         0.2881696749        7.5095876272        3.3486991618
  H         2.0040773900        7.1320935424        3.0837873013
  H         0.8524188917        6.0231114666        2.2895690556
 Pb         5.3335919607        4.9647043227       -0.2374233760
 Br         8.2000002020        4.6614512373       -1.0634362885
 Br         4.4546956467        7.5080682118        0.7967873147
 Br         6.7973228517        4.3002285669        2.0793993676
  C         7.4181346990        7.5372078517        2.7476711113
  N         7.4468992997        7.4176824222        1.2637907317
  H         7.2360679287        8.3050975716        0.7768051525
  H         6.7730442684        6.7195713607        0.9104513122
  H         8.3718472887        7.1027110315        0.9271797081
  H         6.9069789134        8.4482841092        3.0185137520
  H         8.4164127075        7.5734805968        3.1593073448
  H         6.9154536500        6.6772471754        3.1491351159
 Pb        -0.3650816649       -0.2176967583        4.3600902760
 Br         2.4001375763       -0.4822042914        3.5380812526
 Br         0.4373971075        2.3595524816        3.3463280028
 Br         1.0522059104        0.5647689274        6.6420690298
  C         3.1536585950        2.3690057394        7.3495474690
  N         3.1085601348        2.3589047521        5.8620396207
  H         3.6371007048        3.1490509961        5.4634248178
  H         2.1380431219        2.4621420220        5.5149831817
  H         3.5042976108        1.4956717741        5.4590429333
  H         2.1560565462        2.3225262805        7.7675597483
  H         3.6381440909        3.2605185746        7.7080940119
  H         3.6942424155        1.4922279567        7.6642841193
 Pb         5.2566913234       -0.1433218258        4.3570018169
 Br         8.1068599306       -0.0202940705        5.1605449563
 Br         6.1317098553        2.3833213130        5.4158657755
 Br         3.8289195323       -0.8608747124        6.6755077570
  C         9.6170132763        1.9092185684        7.2498594911
  N         9.6739298793        2.5716597752        5.9430431122
  H         9.3959643925        3.5733400100        6.0476557410
  H         9.0228842749        2.0807038732        5.2972277318
  H        10.6177686681        2.4501853481        5.5263290331
  H         8.6100463747        2.0137249188        7.6495803147
  H        10.3262139865        2.4490317845        7.8833119066
  H         9.7782558939        0.8486836849        6.9758506822
 Pb        -0.2861024004        4.9502129635        4.3561816317
 Br         2.5654385156        4.6151266363        3.5444549710
 Br        -1.1214790121        7.4929799471        5.4012139462
 Br         0.9839906369        4.1575394656        6.6936649033
  C         1.8877602210        7.5020995094        7.3962919116
  N         1.8645597333        7.4803878416        5.9029357434
  H         1.6022536691        8.3967920069        5.4998376959
  H         1.2022076645        6.7788136407        5.5203669920
  H         2.7851088326        7.2253508629        5.5117623666
  H         1.4248652168        8.4098060459        7.7580903017
  H         2.9050260525        7.4594722039        7.7599202003
  H         1.3664088002        6.6302881446        7.7580285012
 Pb         5.3256238089        4.9284171076        4.3888760557
 Br         8.1333457290        5.1904658656        5.2046731476
 Br         4.4771781469        7.4991778458        3.3862256642
 Br         3.8011192889        5.5487642008        6.6704558100
  C         6.5497018203        7.0239397272        7.2621812389
  N         6.3962382069        7.8543843305        6.0571094847
  H         6.3511331695        8.8527922502        6.4030898875
  H         5.5609792541        7.5270364495        5.5223415498
  H         7.2096266539        7.7462680777        5.4317981210
  H         5.8638844865        7.4849792075        7.9871460681
  H         7.5671533250        7.1107919926        7.6248152691
  H         6.3875407375        5.9978658151        6.8842100892
      96
 i =      138, E =      -806.3325444376
 Pb        -0.3686790788       -0.1269502524       -0.2518186680
 Br         2.4899432592        0.1671087772        0.5940423817
 Br         0.4345204678        2.4088847455        0.8107112001
 Br        -1.7275610043       -0.9743630139        2.0407602240
  C         4.0093083203        1.9183811908        2.7161817126
  N         4.2327197445        2.7468956384        1.5195186298
  H         4.3054095702        3.7406385792        1.8682828697
  H         3.4455882285        2.6595665652        0.8578912421
  H         5.0791066335        2.3912029138        1.0230173173
  H         2.9798769343        2.0458589082        3.0362722014
  H         4.6758403097        2.3777462787        3.4655984494
  H         4.1411912795        0.8914839992        2.3208216255
 Pb         5.2698711397       -0.1961749440       -0.2053917849
 Br         8.0376344035       -0.5527865741       -1.0599582140
 Br         6.1098388520        2.3734163212       -1.2021277409
 Br         6.7653990104        0.4912978358        2.0629479829
  C         8.7570807187        2.3709141658        2.7315566913
  N         8.7461464522        2.3609416513        1.2427817396
  H         9.3757530832        3.0858180939        0.8587928563
  H         7.8121321347        2.5893362805        0.8717089150
  H         9.0382342303        1.4531687931        0.8342661218
  H         7.7515489658        2.3456414871        3.1297866323
  H         9.2484639712        3.2611084181        3.0936606624
  H         9.2718894205        1.4808923483        3.0583922459
 Pb        -0.3458447857        4.9585886951       -0.1935648424
 Br         2.4741392070        5.1408629039        0.6144143577
 Br        -1.0965564553        7.5232136287       -1.2356655946
 Br        -1.7422594342        5.7133160437        2.0889807612
  C         1.0070849168        7.0580919671        2.6564151780
  N         0.9427528203        7.8871899331        1.4359165333
  H         0.8250375634        8.8801255089        1.7655934088
  H         0.1881302359        7.5246908392        0.8162388795
  H         1.8283259977        7.8243748333        0.8994025230
  H         0.2961672097        7.5181071511        3.3455499565
  H         2.0042480207        7.1362687985        3.0728468186
  H         0.8487184282        6.0288625750        2.2872526178
 Pb         5.3318284625        4.9627677982       -0.2413798778
 Br         8.1996347122        4.6438258565       -1.0648200719
 Br         4.4550839411        7.5090986237        0.7947383304
 Br         6.8029200470        4.3064566930        2.0754657102
  C         7.4106307132        7.5505870110        2.7439154032
  N         7.4485532626        7.4311615766        1.2609309678
  H         7.2264498197        8.3190191563        0.7762162863
  H         6.7836681811        6.7116416819        0.9112342186
  H         8.3726366631        7.1170099172        0.9259828306
  H         6.9047418870        8.4526779623        3.0194370771
  H         8.4120860689        7.5750469263        3.1541165238
  H         6.9119535341        6.6908553480        3.1415579553
 Pb        -0.3660299168       -0.2115689417        4.3593365151
 Br         2.3970523941       -0.4870399303        3.5283163488
 Br         0.4362587310        2.3622543575        3.3404694484
 Br         1.0687217471        0.5587405855        6.6348066232
  C         3.1547358391        2.3725802890        7.3410140461
  N         3.1104416357        2.3637541243        5.8564532339
  H         3.6506300711        3.1491764429        5.4589036174
  H         2.1477720382        2.4766090468        5.5055530948
  H         3.4898639695        1.4835212693        5.4485297515
  H         2.1569676209        2.3225974886        7.7584521502
  H         3.6327657239        3.2672742176        7.6960168239
  H         3.6903620886        1.5009220835        7.6500770698
 Pb         5.2530169502       -0.1426064765        4.3532883396
 Br         8.1046178466       -0.0044386762        5.1616870487
 Br         6.1257968246        2.3873340990        5.4077417018
 Br         3.8181653280       -0.8585323815        6.6682873701
  C         9.6184485056        1.8904819296        7.2316012199
  N         9.6809982441        2.5864308002        5.9391818904
  H         9.4214924480        3.5938544706        6.0946393133
  H         9.0052029235        2.1346440155        5.2907792383
  H        10.6231644995        2.4703600364        5.5168096830
  H         8.5996393030        1.9474740317        7.6279428687
  H        10.2975748082        2.4405649985        7.8872188254
  H         9.8098493058        0.8343129596        6.9299503866
 Pb        -0.2942704885        4.9542578680        4.3498081723
 Br         2.5601106473        4.6152240903        3.5325025937
 Br        -1.1250417775        7.4985958861        5.3989607421
 Br         0.9885908094        4.1568921068        6.6859198407
  C         1.8754096276        7.5052144487        7.3873543512
  N         1.8664201219        7.4810882169        5.8945948493
  H         1.5807251838        8.3944079242        5.4937560509
  H         1.2142558576        6.7553602429        5.5199501107
  H         2.7891163786        7.2419613365        5.5034620773
  H         1.4186767338        8.4051494919        7.7526849936
  H         2.8949969876        7.4507764683        7.7529760627
  H         1.3636286682        6.6355043258        7.7426567688
 Pb         5.3160860803        4.9304081334        4.3806229064
 Br         8.1205967493        5.1983293283        5.1938556796
 Br         4.4729549514        7.5034805050        3.3816134997
 Br         3.8043079286        5.5469238089        6.6604308347
  C         6.5463355005        7.0322326382        7.2591732720
  N         6.4039931129        7.8656568610        6.0546389327
  H         6.3480702256        8.8577974957        6.3992870299
  H         5.5761440485        7.5311804951        5.5090400825
  H         7.2157920994        7.7534186214        5.4313068289
  H         5.8523739966        7.4884685174        7.9761120198
  H         7.5664259366        7.1246360338        7.6257405788
  H         6.3963343308        6.0025619146        6.8770692868
      96
 i =      139, E =      -806.3336785626
 Pb        -0.3686120029       -0.1279407724       -0.2603531531
 Br         2.4891899493        0.1681874163        0.5917247986
 Br         0.4352960694        2.4099561655        0.8025629164
 Br        -1.7260059559       -0.9686749085        2.0332415562
  C         4.0103773718        1.9181669121        2.7089999552
  N         4.2231129223        2.7503442205        1.5146399897
  H         4.3046017804        3.7440301922        1.8719713597
  H         3.4369565436        2.6600187948        0.8501684221
  H         5.0731741357        2.3994362432        1.0181063335
  H         2.9800878814        2.0247505099        3.0360298162
  H         4.6751255041        2.3747916228        3.4593525886
  H         4.1468220923        0.8905941039        2.3130062782
 Pb         5.2736997525       -0.1978644219       -0.2059070644
 Br         8.0350069454       -0.5616932236       -1.0597666520
 Br         6.1080686403        2.3736397968       -1.2001795584
 Br         6.7689505130        0.4851750474        2.0607523609
  C         8.7596042532        2.3784939403        2.7350079534
  N         8.7400090095        2.3616485249        1.2441282548
  H         9.3741228433        3.0880157517        0.8547885008
  H         7.8094237535        2.5883462258        0.8725518531
  H         9.0372953665        1.4551318161        0.8358054825
  H         7.7554183808        2.3508915114        3.1366177613
  H         9.2540443016        3.2606233486        3.0903303144
  H         9.2769862634        1.4910120404        3.0594983658
 Pb        -0.3462402455        4.9641010411       -0.1905264988
 Br         2.4732254068        5.1527584953        0.6122526337
 Br        -1.0976756227        7.5270295804       -1.2349154469
 Br        -1.7510456438        5.7191978477        2.0860224225
  C         1.0056965908        7.0666990546        2.6584391014
  N         0.9404447487        7.8845205055        1.4327992032
  H         0.8209001075        8.8793251690        1.7565075476
  H         0.1894462202        7.5200094153        0.8069575240
  H         1.8315985790        7.8224753109        0.9018163090
  H         0.2928084337        7.5266436641        3.3444730102
  H         2.0066564598        7.1385712982        3.0687873218
  H         0.8376357469        6.0347969144        2.2861722739
 Pb         5.3299524376        4.9625288193       -0.2374008849
 Br         8.1971516497        4.6434438108       -1.0639745859
 Br         4.4547145645        7.5118746383        0.7869056866
 Br         6.8008974639        4.3108558906        2.0760924831
  C         7.4121085299        7.5582343652        2.7381111935
  N         7.4479793796        7.4428979287        1.2533192853
  H         7.2236599574        8.3336112429        0.7815099367
  H         6.7829963738        6.7247391826        0.9056147824
  H         8.3722974177        7.1342576834        0.9165078279
  H         6.9094094163        8.4596355915        3.0227377709
  H         8.4137288455        7.5804728227        3.1479424767
  H         6.9171894039        6.6947288204        3.1376234334
 Pb        -0.3625744815       -0.2106370157        4.3545720161
 Br         2.3944533311       -0.4960003159        3.5232707723
 Br         0.4352868694        2.3658515111        3.3427666313
 Br         1.0782410142        0.5604776290        6.6256892600
  C         3.1533671069        2.3789744830        7.3368399996
  N         3.1074241617        2.3651350016        5.8482162312
  H         3.6591807382        3.1505552796        5.4490821041
  H         2.1459317445        2.4878308783        5.4961974246
  H         3.4880869499        1.4924028158        5.4406153570
  H         2.1576961430        2.3311492540        7.7534821553
  H         3.6267673077        3.2743189407        7.6916290338
  H         3.6887501620        1.5089294571        7.6468450242
 Pb         5.2450555189       -0.1452950048        4.3441647053
 Br         8.1031109742        0.0027948150        5.1534715118
 Br         6.1208622705        2.3860566141        5.3999503455
 Br         3.8209232325       -0.8598717098        6.6586400341
  C         9.6055667894        1.8884020141        7.2311408982
  N         9.6741691319        2.5918433429        5.9429234220
  H         9.4334841487        3.5973276990        6.1142499165
  H         8.9905635141        2.1606148251        5.2924635090
  H        10.6089010460        2.4728356387        5.5114589184
  H         8.5897266231        1.9466103034        7.6105171726
  H        10.2727152392        2.4350163541        7.8964912772
  H         9.8017461499        0.8378154880        6.9227632094
 Pb        -0.2943363600        4.9624925873        4.3428524781
 Br         2.5611395205        4.6179893045        3.5219470828
 Br        -1.1226030054        7.5060830836        5.3910245842
 Br         0.9926917823        4.1628332647        6.6809596576
  C         1.8728379436        7.5083837837        7.3836901587
  N         1.8629248574        7.4813991268        5.8920393302
  H         1.5742963834        8.3899540838        5.4862146882
  H         1.2178753027        6.7525080090        5.5193861495
  H         2.7881515214        7.2492278543        5.5055650022
  H         1.4157204278        8.4126678244        7.7445878757
  H         2.8869529464        7.4608551693        7.7566778004
  H         1.3551832216        6.6380019174        7.7412179078
 Pb         5.3124987487        4.9315609233        4.3794040386
 Br         8.1188862314        5.2031590310        5.1928952670
 Br         4.4752960048        7.5069083470        3.3802737304
 Br         3.8014578206        5.5501839380        6.6594648151
  C         6.5495535252        7.0392954093        7.2561391206
  N         6.4101947302        7.8677159315        6.0469558132
  H         6.3487894920        8.8592239623        6.3934532668
  H         5.5842416783        7.5303248455        5.4974992300
  H         7.2265432477        7.7558664496        5.4231778323
  H         5.8547386243        7.4987783356        7.9677145075
  H         7.5657544700        7.1350272131        7.6235784781
  H         6.3930020027        6.0089002634        6.8728579414
      96
 i =      140, E =      -806.3343092341
 Pb        -0.3698118145       -0.1345858816       -0.2636839529
 Br         2.4898126610        0.1655990592        0.5887977797
 Br         0.4382273966        2.4034966081        0.7963318648
 Br        -1.7287505460       -0.9601003044        2.0342153725
  C         4.0079484487        1.9178845254        2.7043631249
  N         4.2159994719        2.7507333084        1.5123519501
  H         4.2948886021        3.7423608882        1.8599444838
  H         3.4270911849        2.6552831848        0.8509358608
  H         5.0585576805        2.4029341235        1.0018137142
  H         2.9793538892        2.0195197143        3.0410950760
  H         4.6789898079        2.3700083971        3.4480283526
  H         4.1488410221        0.8890320018        2.3105269360
 Pb         5.2781443444       -0.1959361753       -0.2048048529
 Br         8.0375113010       -0.5706751541       -1.0617277961
 Br         6.1100304270        2.3752342930       -1.1952412938
 Br         6.7687652381        0.4918474712        2.0635455360
  C         8.7709910986        2.3779823887        2.7351871224
  N         8.7457402540        2.3562622043        1.2432437464
  H         9.3761857923        3.0815806155        0.8525514951
  H         7.8121315016        2.5850121327        0.8736179835
  H         9.0481001510        1.4490957077        0.8392377930
  H         7.7660943459        2.3467658726        3.1390009052
  H         9.2539292592        3.2733449759        3.0870537971
  H         9.2875420613        1.4946374797        3.0598865848
 Pb        -0.3479108623        4.9583155228       -0.1911896990
 Br         2.4737200697        5.1587137735        0.6075067630
 Br        -1.1021620930        7.5220414694       -1.2354337306
 Br        -1.7558257499        5.7223197857        2.0801826094
  C         1.0069478938        7.0660038404        2.6582524811
  N         0.9449489676        7.8845100662        1.4331147564
  H         0.8167488682        8.8791612318        1.7486755714
  H         0.1997158307        7.5170521407        0.7961688284
  H         1.8384586467        7.8288066560        0.9096653903
  H         0.2999421058        7.5302439285        3.3486722911
  H         2.0134429645        7.1259517281        3.0578678585
  H         0.8262576309        6.0357892630        2.2859704710
 Pb         5.3332329137        4.9657531377       -0.2343324092
 Br         8.1986470416        4.6401133275       -1.0610370400
 Br         4.4565946504        7.5166465537        0.7857397251
 Br         6.8013775828        4.3080934253        2.0749307128
  C         7.4147995891        7.5614795460        2.7370881236
  N         7.4485900222        7.4532304605        1.2523712396
  H         7.2144951544        8.3451720405        0.7873660987
  H         6.7944881236        6.7335028724        0.9002550507
  H         8.3767881385        7.1619754063        0.9120972318
  H         6.9152714712        8.4637933851        3.0266221833
  H         8.4160051577        7.5799162805        3.1470159144
  H         6.9145054335        6.6985459795        3.1327048976
 Pb        -0.3647750647       -0.2054096435        4.3566920103
 Br         2.3932514295       -0.5021216790        3.5187310137
 Br         0.4351802015        2.3701137702        3.3401930591
 Br         1.0863404146        0.5615995255        6.6221127158
  C         3.1560808920        2.3813702996        7.3285534837
  N         3.1139654478        2.3677196242        5.8378686006
  H         3.6625094136        3.1473303892        5.4414691927
  H         2.1551718288        2.5020986998        5.4850380115
  H         3.4855314756        1.4834702859        5.4296683804
  H         2.1614210799        2.3334554063        7.7453488006
  H         3.6231082162        3.2800603797        7.6827827521
  H         3.6942518738        1.5138143026        7.6463077321
 Pb         5.2429277576       -0.1469865112        4.3419401901
 Br         8.1052659035        0.0152522313        5.1484035188
 Br         6.1210917395        2.3876392039        5.3940287524
 Br         3.8238435784       -0.8674461594        6.6547888808
  C         9.6031610043        1.8788508902        7.2214939833
  N         9.6765178506        2.6099122692        5.9457563020
  H         9.4658647485        3.6153771071        6.1518093204
  H         8.9778973108        2.2148026059        5.2869398553
  H        10.6015773696        2.4760532171        5.5037272376
  H         8.5792131022        1.9122421978        7.5818626754
  H        10.2508240896        2.4188225934        7.9089441972
  H         9.8259861049        0.8310917960        6.8871873856
 Pb        -0.2936108078        4.9699913180        4.3360940882
 Br         2.5616364604        4.6241002372        3.5200290963
 Br        -1.1249392169        7.5127225673        5.3835097222
 Br         0.9985370119        4.1624663443        6.6706035783
  C         1.8700785981        7.5102412605        7.3793646633
  N         1.8569938900        7.4851157017        5.8881879372
  H         1.5542668277        8.3867210901        5.4800552086
  H         1.2302657207        6.7455434653        5.5121528512
  H         2.7913470265        7.2730410864        5.5044121563
  H         1.4117589291        8.4181738118        7.7368600760
  H         2.8809340429        7.4665919694        7.7590298425
  H         1.3431708437        6.6388480032        7.7349489840
 Pb         5.3146904304        4.9342743896        4.3762747545
 Br         8.1216751266        5.2104783398        5.1831028467
 Br         4.4789478455        7.5092404297        3.3774192041
 Br         3.8005233714        5.5622435905        6.6564285605
  C         6.5574275037        7.0348546444        7.2455274791
  N         6.4224515231        7.8637263369        6.0357483235
  H         6.3531158229        8.8548184276        6.3869019323
  H         5.5971115558        7.5256034495        5.4880038547
  H         7.2490482360        7.7593444674        5.4178139492
  H         5.8629150976        7.4916579313        7.9564635245
  H         7.5711443146        7.1327170584        7.6170522047
  H         6.4034171088        6.0055177533        6.8652814371
      96
 i =      141, E =      -806.3365600388
 Pb        -0.3715994348       -0.1372411713       -0.2695319465
 Br         2.4922722916        0.1596706975        0.5811984101
 Br         0.4455909607        2.3988491500        0.7914284567
 Br        -1.7321524749       -0.9548319009        2.0311688258
  C         4.0127940522        1.9082911605        2.6957769925
  N         4.2078717600        2.7441293893        1.5061472067
  H         4.2789377024        3.7347094521        1.8547811526
  H         3.4097992070        2.6498612657        0.8499957531
  H         5.0460512144        2.4020516683        0.9853594816
  H         2.9830259394        1.9989171304        3.0382982189
  H         4.6836384208        2.3660899559        3.4369931880
  H         4.1617715375        0.8814899218        2.3006636279
 Pb         5.2847105687       -0.1950540322       -0.2039280662
 Br         8.0440137412       -0.5750551740       -1.0660993522
 Br         6.1141042038        2.3769529698       -1.1902027089
 Br         6.7797457156        0.4998257475        2.0630921787
  C         8.7882460967        2.3840241522        2.7320713620
  N         8.7539540274        2.3578693211        1.2408652158
  H         9.3881349037        3.0834221898        0.8480588156
  H         7.8177465272        2.5836117710        0.8749423765
  H         9.0615842190        1.4526849514        0.8393752658
  H         7.7859504674        2.3509782601        3.1424329302
  H         9.2634176127        3.2887485063        3.0768267375
  H         9.3121482444        1.5048511454        3.0604178199
 Pb        -0.3472273963        4.9531678173       -0.1906622650
 Br         2.4761699083        5.1635976016        0.6053913919
 Br        -1.1103127038        7.5193349648       -1.2316428815
 Br        -1.7700499814        5.7240866224        2.0744479492
  C         1.0006909543        7.0642239540        2.6549519957
  N         0.9494152069        7.8827890945        1.4296900932
  H         0.8183987015        8.8780192219        1.7354930029
  H         0.2066761968        7.5148699834        0.7846233239
  H         1.8487481671        7.8276000781        0.9179043642
  H         0.3025906154        7.5405880953        3.3482343552
  H         2.0120237077        7.1073922771        3.0477293695
  H         0.8062302115        6.0355318826        2.2860574077
 Pb         5.3393424716        4.9704088177       -0.2361283165
 Br         8.2044758038        4.6395525973       -1.0620547078
 Br         4.4660647236        7.5221552918        0.7842807466
 Br         6.8100114491        4.2986734398        2.0687697856
  C         7.4239046994        7.5664530678        2.7362415394
  N         7.4515444089        7.4731724539        1.2526931624
  H         7.2102566359        8.3682141972        0.7926102838
  H         6.8120295591        6.7456273893        0.8899871090
  H         8.3845913084        7.2003481382        0.9068017672
  H         6.9219109398        8.4676420898        3.0293785110
  H         8.4260895027        7.5850426567        3.1438302665
  H         6.9208028116        6.7018895400        3.1223345019
 Pb        -0.3653979212       -0.1997163728        4.3526569426
 Br         2.3946516469       -0.5122004248        3.5101259376
 Br         0.4421177946        2.3747929588        3.3346198061
 Br         1.0950210349        0.5653801813        6.6096446911
  C         3.1633251581        2.3845024441        7.3146122096
  N         3.1136010307        2.3675019449        5.8225232794
  H         3.6804206714        3.1426752952        5.4239822852
  H         2.1572041415        2.5179694248        5.4682211306
  H         3.4791448937        1.4840069165        5.4134978479
  H         2.1649129551        2.3292401146        7.7311010202
  H         3.6239776273        3.2856857424        7.6645105365
  H         3.7112538108        1.5210606574        7.6389445594
 Pb         5.2486309821       -0.1498137779        4.3308550636
 Br         8.1136205258        0.0303157838        5.1372262156
 Br         6.1251514134        2.3875044048        5.3793687144
 Br         3.8302366924       -0.8791503969        6.6445185618
  C         9.6048980733        1.8729583063        7.2051837867
  N         9.6883038855        2.6346239067        5.9471405416
  H         9.5100854978        3.6368864567        6.1815371588
  H         8.9661064645        2.2814537804        5.2898006287
  H        10.6013898316        2.4720498809        5.4908225962
  H         8.5730221155        1.8849130746        7.5404338142
  H        10.2301783254        2.4139345987        7.9168266745
  H         9.8410515274        0.8334086933        6.8676131575
 Pb        -0.2947380317        4.9763712895        4.3265462257
 Br         2.5631650196        4.6245352703        3.5095228558
 Br        -1.1287303070        7.5196715360        5.3669666217
 Br         1.0059396991        4.1659286513        6.6554532093
  C         1.8589225818        7.5161739371        7.3752010663
  N         1.8564348935        7.4870711897        5.8838590895
  H         1.5303144172        8.3796189721        5.4682977136
  H         1.2514207727        6.7334158351        5.5044189808
  H         2.7953725290        7.2962076150        5.5012853808
  H         1.3985994539        8.4239057142        7.7257959412
  H         2.8736628179        7.4705221450        7.7579178932
  H         1.3354262677        6.6481011823        7.7213574318
 Pb         5.3209512648        4.9370496106        4.3646897369
 Br         8.1296489289        5.2173544234        5.1722895945
 Br         4.4798907761        7.5106838995        3.3657450294
 Br         3.8016649711        5.5729063943        6.6428080901
  C         6.5694162878        7.0388661904        7.2297097609
  N         6.4323852213        7.8643608158        6.0169606021
  H         6.3686371256        8.8544655248        6.3644873232
  H         5.6131454787        7.5207343100        5.4648586080
  H         7.2701258819        7.7615786543        5.4110624538
  H         5.8730387681        7.4945653464        7.9370201003
  H         7.5821998525        7.1377246367        7.6067641329
  H         6.4188185316        6.0082475343        6.8545906235
      96
 i =      142, E =      -806.3387931782
 Pb        -0.3756368713       -0.1427630434       -0.2715673580
 Br         2.4928270960        0.1512459125        0.5777862173
 Br         0.4505883992        2.3935275732        0.7880169619
 Br        -1.7320951891       -0.9520308768        2.0331688336
  C         4.0098262287        1.9079791365        2.6839972919
  N         4.1915450730        2.7442930311        1.4936372373
  H         4.2536154700        3.7364982007        1.8458103704
  H         3.3840140100        2.6441309542        0.8504898074
  H         5.0264683429        2.4056148856        0.9669993562
  H         2.9806958377        1.9928128271        3.0329056942
  H         4.6807222555        2.3734668603        3.4242244901
  H         4.1651037976        0.8815671865        2.2919812018
 Pb         5.2898582516       -0.1958224850       -0.2081901995
 Br         8.0485696375       -0.5737022165       -1.0703027251
 Br         6.1156673234        2.3787446489       -1.1918615310
 Br         6.7787751053        0.5106713733        2.0590084597
  C         8.8013000018        2.3904161773        2.7296010944
  N         8.7645711134        2.3572555515        1.2397276281
  H         9.3862836060        3.0823387963        0.8461550418
  H         7.8257452448        2.5740996244        0.8775384609
  H         9.0729779913        1.4482994832        0.8380312053
  H         7.7995213098        2.3514808551        3.1446933516
  H         9.2689039561        3.3032821598        3.0629742013
  H         9.3339541909        1.5198879018        3.0610002748
 Pb        -0.3461268635        4.9473601737       -0.1929360704
 Br         2.4771033527        5.1677564728        0.5968368949
 Br        -1.1182297435        7.5158672656       -1.2264971627
 Br        -1.7794719291        5.7279864910        2.0670883654
  C         1.0045233462        7.0648151025        2.6477259165
  N         0.9518703340        7.8864447068        1.4238361597
  H         0.8132735318        8.8803421373        1.7300164975
  H         0.2173263849        7.5052657647        0.7729735560
  H         1.8601494731        7.8406814068        0.9260204907
  H         0.3167776273        7.5450591264        3.3455912948
  H         2.0143994007        7.0965164416        3.0399446891
  H         0.8016186405        6.0382376739        2.2798121685
 Pb         5.3426707696        4.9768113783       -0.2401409616
 Br         8.2076611985        4.6350267137       -1.0564616255
 Br         4.4755861649        7.5283031402        0.7831660494
 Br         6.8083036445        4.2882391004        2.0604682435
  C         7.4276529720        7.5740645066        2.7361359690
  N         7.4556920121        7.4999496527        1.2520126680
  H         7.1967329428        8.3948499174        0.8046116032
  H         6.8329827557        6.7557716999        0.8812055603
  H         8.3986707084        7.2523815497        0.9040607515
  H         6.9309907581        8.4763945024        3.0406806556
  H         8.4308977723        7.5864386199        3.1428239490
  H         6.9244906662        6.7089079557        3.1154866086
 Pb        -0.3663042248       -0.1935541053        4.3512910081
 Br         2.3939955725       -0.5148586858        3.5089226160
 Br         0.4461975427        2.3810092802        3.3342952483
 Br         1.1002212494        0.5679949279        6.6009420920
  C         3.1718029292        2.3873506229        7.3022223273
  N         3.1188762340        2.3702617919        5.8107402805
  H         3.6917359312        3.1357969113        5.4134589209
  H         2.1630389452        2.5355768826        5.4615394506
  H         3.4743517806        1.4876816335        5.4004661776
  H         2.1739486438        2.3286193202        7.7210928517
  H         3.6232830819        3.2987180343        7.6495001598
  H         3.7256302380        1.5295452662        7.6293801338
 Pb         5.2503786152       -0.1513394656        4.3222357927
 Br         8.1159019922        0.0466994481        5.1314368217
 Br         6.1249931866        2.3894635893        5.3690471937
 Br         3.8431590310       -0.8959466914        6.6339862048
  C         9.5955689614        1.8658888080        7.1883844751
  N         9.7001690406        2.6731895380        5.9544433649
  H         9.5651336171        3.6758579261        6.2307958787
  H         8.9496585890        2.3796476696        5.2949145431
  H        10.5986378189        2.4739616864        5.4770570271
  H         8.5556914444        1.8472019560        7.4988055183
  H        10.1995415969        2.4017768362        7.9257533301
  H         9.8537281610        0.8354335699        6.8324994822
 Pb        -0.3027197764        4.9823851560        4.3204740185
 Br         2.5581040055        4.6282351018        3.5068174529
 Br        -1.1328973000        7.5278329088        5.3582650384
 Br         1.0139529557        4.1674527204        6.6417182169
  C         1.8474312800        7.5236491567        7.3681022802
  N         1.8550043168        7.4938335131        5.8774956364
  H         1.4971659164        8.3748512274        5.4626463493
  H         1.2758365130        6.7148230407        5.4984009448
  H         2.8034221437        7.3370161570        5.4988848208
  H         1.3876746851        8.4346812785        7.7174847881
  H         2.8564074296        7.4839683911        7.7594838313
  H         1.3197563678        6.6556085758        7.7174044411
 Pb         5.3220665057        4.9426639200        4.3521303868
 Br         8.1296398978        5.2253585050        5.1553738705
 Br         4.4805346082        7.5155735584        3.3559246425
 Br         3.8107231361        5.5879310304        6.6281262583
  C         6.5845661238        7.0371728853        7.2167572550
  N         6.4537356669        7.8665406195        6.0045123194
  H         6.3873766280        8.8558625974        6.3473395898
  H         5.6444363163        7.5139740073        5.4437227505
  H         7.2941927017        7.7627858321        5.4084005267
  H         5.8891214698        7.4935041066        7.9241529105
  H         7.5984166688        7.1330962791        7.5953757181
  H         6.4353342388        6.0071144266        6.8424073637
      96
 i =      143, E =      -806.3386190332
 Pb        -0.3791804796       -0.1455048211       -0.2678245286
 Br         2.4899236489        0.1385834179        0.5770721336
 Br         0.4525137451        2.3918949717        0.7871895259
 Br        -1.7384980343       -0.9533376571        2.0374365574
  C         3.9984620558        1.9086802141        2.6797848281
  N         4.1711615065        2.7426483926        1.4863183895
  H         4.2286718492        3.7360494838        1.8325456257
  H         3.3616786969        2.6348613470        0.8496558818
  H         5.0049196306        2.4068142231        0.9559415973
  H         2.9667961948        1.9933329673        3.0232025535
  H         4.6710525318        2.3766315471        3.4153788735
  H         4.1622641830        0.8822251768        2.2853599869
 Pb         5.2902827610       -0.1936525033       -0.2069781212
 Br         8.0470455324       -0.5659901249       -1.0723661659
 Br         6.1177658679        2.3818466535       -1.1951291114
 Br         6.7807817524        0.5230377633        2.0560391544
  C         8.8100922574        2.3969371468        2.7290040222
  N         8.7676410577        2.3563979216        1.2389481697
  H         9.3882092704        3.0827835655        0.8388216958
  H         7.8262418647        2.5621888677        0.8776121929
  H         9.0795008887        1.4506892028        0.8398826528
  H         7.8089365435        2.3611339528        3.1482574183
  H         9.2775709082        3.3106926240        3.0511634661
  H         9.3488992174        1.5289484946        3.0673950562
 Pb        -0.3445937932        4.9468723724       -0.1936833504
 Br         2.4784148718        5.1693681451        0.5908861525
 Br        -1.1235584396        7.5195059570       -1.2202233458
 Br        -1.7872856243        5.7270090796        2.0627231501
  C         1.0019166963        7.0633504622        2.6439706412
  N         0.9534568894        7.8919078811        1.4217933292
  H         0.8127460327        8.8842481845        1.7365079666
  H         0.2200113326        7.5095937449        0.7709787569
  H         1.8596395986        7.8490417404        0.9256527585
  H         0.3200067521        7.5471962257        3.3435230863
  H         2.0096714821        7.0898377460        3.0398617028
  H         0.7980947834        6.0392858271        2.2720613823
 Pb         5.3447800097        4.9832757761       -0.2439807060
 Br         8.2087993377        4.6380451025       -1.0528215991
 Br         4.4776784029        7.5334139097        0.7796907265
 Br         6.7997529324        4.2817251589        2.0534385519
  C         7.4261363431        7.5767701637        2.7392314692
  N         7.4581673701        7.5176043240        1.2519258748
  H         7.1832266099        8.4134475513        0.8150618484
  H         6.8434081869        6.7717400066        0.8722215336
  H         8.4058999865        7.2915641630        0.9007111276
  H         6.9285935294        8.4754270048        3.0546985924
  H         8.4297413219        7.5880957190        3.1458698588
  H         6.9204240818        6.7089088537        3.1122937759
 Pb        -0.3660499864       -0.1931240087        4.3478799908
 Br         2.3921226471       -0.5176104340        3.5059980010
 Br         0.4521993992        2.3851557320        3.3400748370
 Br         1.0976504436        0.5681633812        6.5979546858
  C         3.1789065954        2.3854686991        7.2962137310
  N         3.1233508761        2.3730203269        5.8076023407
  H         3.6957867151        3.1349263264        5.4069903547
  H         2.1676279959        2.5350647970        5.4620258510
  H         3.4720912267        1.4849437551        5.3931945621
  H         2.1842121184        2.3293943678        7.7190164525
  H         3.6310914928        3.2984935939        7.6385206222
  H         3.7347122834        1.5315437300        7.6194768347
 Pb         5.2500212258       -0.1491032249        4.3180189606
 Br         8.1147013477        0.0499512389        5.1308137418
 Br         6.1225660717        2.3932743799        5.3608640840
 Br         3.8480584822       -0.9036424756        6.6299046611
  C         9.5841668914        1.8865475282        7.1853664253
  N         9.7030032906        2.6879293369        5.9572008376
  H         9.6032520028        3.6862693309        6.2324358871
  H         8.9394416870        2.4261558039        5.3066333106
  H        10.5944032511        2.4611658561        5.4659423077
  H         8.5439326904        1.8774417842        7.4812694231
  H        10.1944880201        2.3995318214        7.9251596908
  H         9.8210756052        0.8604388935        6.8373409357
 Pb        -0.3045868597        4.9869342085        4.3184141565
 Br         2.5568859634        4.6286162853        3.5069863735
 Br        -1.1363212255        7.5334462223        5.3565130563
 Br         1.0264566968        4.1711937086        6.6350316901
  C         1.8355106297        7.5404285966        7.3674407140
  N         1.8508548978        7.5044389750        5.8749382568
  H         1.4826268814        8.3765290346        5.4615579409
  H         1.2855981165        6.7175245227        5.4942903181
  H         2.8038349070        7.3691630520        5.5015280299
  H         1.3711101457        8.4463393061        7.7119671731
  H         2.8458009985        7.5024001610        7.7633984530
  H         1.3101702888        6.6746439509        7.7177394461
 Pb         5.3236099283        4.9476047153        4.3435739776
 Br         8.1307583443        5.2267221066        5.1439974465
 Br         4.4821810136        7.5232560300        3.3523997928
 Br         3.8168385291        5.6057541377        6.6167218932
  C         6.5947856308        7.0365684356        7.2076837929
  N         6.4753340872        7.8667463095        5.9953505148
  H         6.4052758452        8.8589746893        6.3314930616
  H         5.6671803902        7.5147409763        5.4314795005
  H         7.3081693112        7.7547629764        5.3974056415
  H         5.9050946151        7.4955735266        7.9190180970
  H         7.6141606762        7.1243165824        7.5791809565
  H         6.4423656292        6.0058495428        6.8275386059
      96
 i =      144, E =      -806.3393947232
 Pb        -0.3813920956       -0.1450966741       -0.2633057173
 Br         2.4875212536        0.1317286456        0.5739077838
 Br         0.4473909789        2.3936938432        0.7869239827
 Br        -1.7389382492       -0.9549946760        2.0414822302
  C         3.9911609353        1.9114768720        2.6774824802
  N         4.1544213107        2.7462978602        1.4805517181
  H         4.2234283104        3.7406830123        1.8237936173
  H         3.3453406201        2.6394879164        0.8463468781
  H         4.9859496375        2.4090064254        0.9485313786
  H         2.9607306819        1.9969533433        3.0181009016
  H         4.6660062867        2.3768088762        3.4088134310
  H         4.1530738781        0.8852745561        2.2809948409
 Pb         5.2883004096       -0.1926167118       -0.2093842154
 Br         8.0442669157       -0.5575748900       -1.0696614054
 Br         6.1117524969        2.3849534785       -1.2020573108
 Br         6.7742493906        0.5312174157        2.0500175544
  C         8.8061402936        2.4008070309        2.7272122724
  N         8.7630395786        2.3590021844        1.2375406689
  H         9.3789169262        3.0875492683        0.8356316320
  H         7.8201629865        2.5599986277        0.8746336774
  H         9.0736795419        1.4496342642        0.8388602733
  H         7.8063640374        2.3664648653        3.1461213074
  H         9.2715660366        3.3135139185        3.0479735520
  H         9.3436419102        1.5363788082        3.0697242290
 Pb        -0.3444661525        4.9497150136       -0.1944769075
 Br         2.4768173569        5.1714927531        0.5888077324
 Br        -1.1243540396        7.5262004388       -1.2171630574
 Br        -1.7857240275        5.7248800660        2.0588774279
  C         1.0024628944        7.0698880735        2.6457612491
  N         0.9543556550        7.8925444935        1.4206521753
  H         0.8128861962        8.8837708163        1.7386258038
  H         0.2226726708        7.5113628945        0.7718731587
  H         1.8596504268        7.8545737747        0.9203357203
  H         0.3186851588        7.5566241874        3.3412794605
  H         2.0115078431        7.0986220613        3.0404357901
  H         0.7981439214        6.0471384643        2.2687853204
 Pb         5.3407093659        4.9841668236       -0.2479357936
 Br         8.2068503230        4.6350259508       -1.0616608877
 Br         4.4797180710        7.5333693168        0.7767423694
 Br         6.7923143414        4.2825682525        2.0476417817
  C         7.4301557153        7.5802278682        2.7407001092
  N         7.4638411249        7.5224756203        1.2512691474
  H         7.1736827995        8.4158971953        0.8165181160
  H         6.8564870666        6.7741326160        0.8654235017
  H         8.4137170418        7.3141975030        0.8998725232
  H         6.9311536441        8.4769114249        3.0569784523
  H         8.4324570486        7.5895504805        3.1498152422
  H         6.9183506218        6.7126604209        3.1101931870
 Pb        -0.3664169512       -0.1920926098        4.3482423179
 Br         2.3905815186       -0.5130042982        3.5092813632
 Br         0.4465984288        2.3876498306        3.3420713603
 Br         1.0944564098        0.5698826193        6.5980930051
  C         3.1770174103        2.3909023807        7.2945719201
  N         3.1212293152        2.3723568459        5.8055794832
  H         3.7026763721        3.1295635885        5.4014442619
  H         2.1620220613        2.5454399968        5.4609949071
  H         3.4643487524        1.4850560749        5.3924529765
  H         2.1827208439        2.3290649301        7.7186930728
  H         3.6300520662        3.3011400041        7.6337450326
  H         3.7390533841        1.5394466188        7.6111317264
 Pb         5.2485411097       -0.1431579154        4.3164868464
 Br         8.1103364160        0.0525384411        5.1242985759
 Br         6.1200997608        2.3999061154        5.3519312496
 Br         3.8510260682       -0.9031663731        6.6233716621
  C         9.5711083647        1.8885305172        7.1817723624
  N         9.6982420164        2.6942750921        5.9599723151
  H         9.6352468845        3.6987001525        6.2544993253
  H         8.9203758781        2.4737901447        5.3110886169
  H        10.5849641214        2.4480413746        5.4598764460
  H         8.5276877603        1.8769426389        7.4802655333
  H        10.1838259746        2.3955625961        7.9262651483
  H         9.8101151485        0.8634683423        6.8222474354
 Pb        -0.3056148719        4.9911513177        4.3169983097
 Br         2.5546174354        4.6244615777        3.4984330573
 Br        -1.1317899383        7.5380219509        5.3594027218
 Br         1.0333340470        4.1789024564        6.6317796655
  C         1.8360189504        7.5382083965        7.3642024601
  N         1.8506414433        7.5047530080        5.8728093922
  H         1.4651019335        8.3714698340        5.4578242618
  H         1.3015231339        6.7054117487        5.4880262846
  H         2.8067833140        7.3914311682        5.5007162185
  H         1.3695220441        8.4435066018        7.7049814560
  H         2.8463734601        7.4983131721        7.7615758182
  H         1.3067174547        6.6740567695        7.7154574740
 Pb         5.3186330112        4.9523023295        4.3370370919
 Br         8.1266831673        5.2318497348        5.1393213758
 Br         4.4845696770        7.5325298360        3.3501758519
 Br         3.8205705658        5.6177779476        6.6074219296
  C         6.5989445402        7.0466520261        7.2080501956
  N         6.4912967759        7.8708463996        5.9932452708
  H         6.4113456812        8.8658260000        6.3200903236
  H         5.6879418231        7.5202142530        5.4180038904
  H         7.3275958428        7.7626363935        5.4003593623
  H         5.9075400171        7.5136812226        7.9171470881
  H         7.6153805639        7.1264969320        7.5823872414
  H         6.4371897305        6.0166544775        6.8232431864
      96
 i =      145, E =      -806.3431196515
 Pb        -0.3835805232       -0.1416109728       -0.2616089230
 Br         2.4847234301        0.1301920135        0.5787865069
 Br         0.4466347162        2.3967742791        0.7871200169
 Br        -1.7490803278       -0.9532972871        2.0430634423
  C         3.9866357639        1.9189170161        2.6755904839
  N         4.1503725382        2.7536994477        1.4747543681
  H         4.2316661926        3.7478106063        1.8221794319
  H         3.3357209932        2.6575798717        0.8447775174
  H         4.9791767677        2.4091994944        0.9411322069
  H         2.9609406150        1.9994796626        3.0180420479
  H         4.6604235965        2.3824540759        3.4077057747
  H         4.1509779343        0.8936171809        2.2831984352
 Pb         5.2844520416       -0.1943781558       -0.2115282723
 Br         8.0413257033       -0.5495219224       -1.0707388967
 Br         6.1108067069        2.3854596461       -1.2058266981
 Br         6.7715422618        0.5316037749        2.0436845849
  C         8.8030110595        2.4031273431        2.7266518768
  N         8.7624675536        2.3592096659        1.2367986957
  H         9.3783187833        3.0879320868        0.8322947308
  H         7.8190359491        2.5586383887        0.8714015787
  H         9.0724641861        1.4503706537        0.8424040728
  H         7.8039129173        2.3766296469        3.1426442542
  H         9.2719836323        3.3122992845        3.0509773215
  H         9.3355228562        1.5406226578        3.0752363509
 Pb        -0.3462284566        4.9535506982       -0.1981094480
 Br         2.4747163277        5.1759117841        0.5910136296
 Br        -1.1270677386        7.5333762841       -1.2139496150
 Br        -1.7934165976        5.7187688891        2.0574553792
  C         0.9974511805        7.0685063178        2.6502153468
  N         0.9431788926        7.8929363526        1.4257413686
  H         0.8017440893        8.8812099450        1.7489677232
  H         0.2122307453        7.5149105129        0.7797297218
  H         1.8464564071        7.8598570678        0.9161572258
  H         0.3077429761        7.5546231020        3.3415612923
  H         2.0082339633        7.1018282021        3.0477343704
  H         0.7921706169        6.0476716930        2.2661396733
 Pb         5.3359410867        4.9818216994       -0.2539978795
 Br         8.2043344112        4.6327297036       -1.0733307980
 Br         4.4756984249        7.5285028222        0.7724459193
 Br         6.7904937570        4.2826170508        2.0430227417
  C         7.4296741768        7.5763863962        2.7420606082
  N         7.4634506587        7.5182271377        1.2503215405
  H         7.1622640142        8.4064708110        0.8202285928
  H         6.8580367481        6.7631780102        0.8648038072
  H         8.4114782254        7.3195968521        0.8985183431
  H         6.9343364806        8.4747707823        3.0606563561
  H         8.4331584463        7.5779628682        3.1521321624
  H         6.9204824754        6.7117202304        3.1083380943
 Pb        -0.3675845073       -0.1943422065        4.3489232359
 Br         2.3910570117       -0.5130624671        3.5055685139
 Br         0.4452797580        2.3846573552        3.3435855395
 Br         1.0966398505        0.5695140222        6.6014882957
  C         3.1794811820        2.3912206770        7.2967438568
  N         3.1223628735        2.3728139217        5.8083127446
  H         3.7091803985        3.1256559125        5.4049343758
  H         2.1656918847        2.5441701181        5.4628742465
  H         3.4612495191        1.4768620915        5.4003303731
  H         2.1871408714        2.3283118009        7.7237574750
  H         3.6337359978        3.3027650563        7.6390415015
  H         3.7395653238        1.5387460681        7.6129187992
 Pb         5.2532289921       -0.1408217524        4.3131885158
 Br         8.1086867420        0.0525794646        5.1253119545
 Br         6.1233629768        2.4023484033        5.3451089789
 Br         3.8429127765       -0.8986295661        6.6191945082
  C         9.5685837623        1.8903266630        7.1872406888
  N         9.7000975359        2.6943739346        5.9652288089
  H         9.6587750987        3.7021092309        6.2583366829
  H         8.9198911214        2.4903399917        5.3208001496
  H        10.5748625238        2.4313315927        5.4544538409
  H         8.5357715587        1.9033712187        7.5052363992
  H        10.1952849318        2.3965566393        7.9244250953
  H         9.8007138187        0.8632000518        6.8309515418
 Pb        -0.3032377236        4.9904363923        4.3162308502
 Br         2.5550850239        4.6220798860        3.4951663821
 Br        -1.1306310552        7.5358353522        5.3629693726
 Br         1.0471380970        4.1906777542        6.6338611177
  C         1.8377878239        7.5351986368        7.3643252093
  N         1.8470203352        7.5018870337        5.8728731652
  H         1.4535660004        8.3646274313        5.4598864546
  H         1.3036660722        6.7045455567        5.4867095744
  H         2.8024499573        7.4019806571        5.5016745109
  H         1.3705900934        8.4437749637        7.7035540650
  H         2.8469378573        7.4996735296        7.7601991124
  H         1.3079620265        6.6730151039        7.7219035190
 Pb         5.3142649122        4.9518512538        4.3354061869
 Br         8.1243231307        5.2313318624        5.1403951611
 Br         4.4867576511        7.5347324757        3.3519247015
 Br         3.8136800512        5.6226437224        6.6038400798
  C         6.5967185379        7.0528721340        7.2127941501
  N         6.4938891944        7.8727001638        5.9967486141
  H         6.4085185296        8.8694308773        6.3211987902
  H         5.6932147207        7.5238384780        5.4128123197
  H         7.3409897696        7.7781597189        5.4082982311
  H         5.9059770019        7.5281638444        7.9176865790
  H         7.6123089915        7.1145492038        7.5868798750
  H         6.4192305789        6.0265779105        6.8287520293
      96
 i =      146, E =      -806.3457087157
 Pb        -0.3892866478       -0.1408713138       -0.2593311429
 Br         2.4826559075        0.1308867903        0.5803443793
 Br         0.4464522253        2.3968244744        0.7849482960
 Br        -1.7560418462       -0.9481996216        2.0442289222
  C         3.9795185981        1.9195798600        2.6684853139
  N         4.1424294143        2.7537278197        1.4645684597
  H         4.2275317016        3.7464191242        1.8116565581
  H         3.3196348122        2.6687418290        0.8424728462
  H         4.9674439498        2.4081151930        0.9244505585
  H         2.9567406572        1.9922207712        3.0174048106
  H         4.6523887618        2.3816653145        3.4001843338
  H         4.1472849417        0.8940797042        2.2755615984
 Pb         5.2851290238       -0.1915683953       -0.2109564064
 Br         8.0405053434       -0.5474492465       -1.0717395235
 Br         6.1126331732        2.3903993207       -1.2038185706
 Br         6.7731679215        0.5375272832        2.0425749074
  C         8.8059387077        2.4050070748        2.7247179500
  N         8.7661558419        2.3582347966        1.2350270503
  H         9.3834524683        3.0876952401        0.8254150103
  H         7.8228442802        2.5509167858        0.8687485579
  H         9.0791661797        1.4506418860        0.8468698064
  H         7.8036318965        2.3739622439        3.1390495389
  H         9.2741010071        3.3161656483        3.0481981724
  H         9.3426626992        1.5442439121        3.0755826769
 Pb        -0.3467839468        4.9540462302       -0.1996305825
 Br         2.4729386543        5.1842887456        0.5944148889
 Br        -1.1278333203        7.5357534644       -1.2091266893
 Br        -1.7974596101        5.7159538984        2.0557551069
  C         0.9954324796        7.0719739119        2.6483969670
  N         0.9395098390        7.9021533167        1.4267129067
  H         0.7923902183        8.8884296264        1.7517150097
  H         0.2096591942        7.5231267557        0.7812453697
  H         1.8384479140        7.8682651112        0.9117428894
  H         0.3029324193        7.5564326459        3.3392288430
  H         2.0052070515        7.1079002333        3.0455066593
  H         0.7923709226        6.0533318163        2.2635819564
 Pb         5.3346011600        4.9895639009       -0.2539563721
 Br         8.2056102431        4.6358785894       -1.0750504889
 Br         4.4774087168        7.5344809428        0.7753519077
 Br         6.7851098185        4.2783312860        2.0416967696
  C         7.4310843850        7.5726528225        2.7407844494
  N         7.4675865761        7.5187760971        1.2500986804
  H         7.1500696418        8.4037816745        0.8243858800
  H         6.8716163141        6.7577004327        0.8624361034
  H         8.4204502564        7.3399856942        0.9008309956
  H         6.9382339333        8.4734293461        3.0625422330
  H         8.4320313746        7.5684080726        3.1556018641
  H         6.9177053541        6.7072082261        3.1036511815
 Pb        -0.3673772013       -0.1958022462        4.3490782316
 Br         2.3903340608       -0.5153495986        3.5035572818
 Br         0.4449447050        2.3836250595        3.3427561589
 Br         1.0977694217        0.5683149095        6.6007547348
  C         3.1807700083        2.3937707584        7.2918823666
  N         3.1234022033        2.3698189736        5.8037134205
  H         3.7152598571        3.1173367350        5.4000804484
  H         2.1709652227        2.5453854057        5.4556727130
  H         3.4588603713        1.4776820210        5.4002034873
  H         2.1896296363        2.3276159841        7.7206513305
  H         3.6363064505        3.3044975184        7.6320894749
  H         3.7435769329        1.5412715077        7.6103758751
 Pb         5.2547338557       -0.1376736561        4.3121596376
 Br         8.1106494748        0.0612251416        5.1253271549
 Br         6.1256195979        2.4064023165        5.3437840931
 Br         3.8428144786       -0.8988877851        6.6147345345
  C         9.5720203380        1.8922245918        7.1877565241
  N         9.7064367313        2.7010569271        5.9703160397
  H         9.7029150959        3.7100399998        6.2707339375
  H         8.9139715551        2.5350226963        5.3253437018
  H        10.5662849706        2.4153340129        5.4480630562
  H         8.5337604452        1.9097961332        7.5117479218
  H        10.2061096909        2.3932119120        7.9223989733
  H         9.8031664015        0.8661267466        6.8212850954
 Pb        -0.3011122330        4.9922503340        4.3122324318
 Br         2.5568839624        4.6231151167        3.4931257686
 Br        -1.1325100580        7.5362886302        5.3584588321
 Br         1.0552654170        4.1971886051        6.6293127847
  C         1.8356605463        7.5394533831        7.3579897703
  N         1.8442280729        7.5042399441        5.8669193148
  H         1.4294384041        8.3600788978        5.4555937249
  H         1.3169553680        6.6938028292        5.4790924242
  H         2.8012912379        7.4287788485        5.4940938875
  H         1.3709238268        8.4517541360        7.6961970695
  H         2.8464537767        7.5045573664        7.7504746874
  H         1.3069542838        6.6797149759        7.7177815210
 Pb         5.3145625273        4.9552973558        4.3344328454
 Br         8.1252968787        5.2352517557        5.1336562543
 Br         4.4905300585        7.5397610613        3.3517525612
 Br         3.8173791804        5.6371327704        6.5992128469
  C         6.6006282757        7.0577116707        7.2047842782
  N         6.5062418889        7.8787345719        5.9885839640
  H         6.4173601326        8.8760762946        6.3144570636
  H         5.7103190395        7.5297139473        5.3990607908
  H         7.3659928367        7.7897420578        5.4118192041
  H         5.9085330075        7.5356724725        7.9057265266
  H         7.6166420636        7.1089031310        7.5842156852
  H         6.4172747564        6.0318923536        6.8253122909
      96
 i =      147, E =      -806.3468775452
 Pb        -0.3923130304       -0.1388312442       -0.2582445172
 Br         2.4815289435        0.1279394939        0.5764075369
 Br         0.4529324884        2.3993678638        0.7811330292
 Br        -1.7674898598       -0.9415897076        2.0433852936
  C         3.9804649714        1.9190455613        2.6556496489
  N         4.1273821569        2.7536836586        1.4479289138
  H         4.2175425732        3.7433882820        1.7952799792
  H         3.2900738367        2.6822116532        0.8423677552
  H         4.9394072116        2.4002160894        0.8894135379
  H         2.9570089579        1.9778745903        3.0131169861
  H         4.6512405769        2.3917886002        3.3830036881
  H         4.1547403868        0.8937559335        2.2725457571
 Pb         5.2846720059       -0.1879607795       -0.2153639444
 Br         8.0425888835       -0.5446691588       -1.0748987019
 Br         6.1152075272        2.3959974155       -1.2044239712
 Br         6.7777285127        0.5452749636        2.0358372518
  C         8.8122826360        2.4132435386        2.7196047167
  N         8.7757952212        2.3607669661        1.2315924868
  H         9.3838191560        3.0908674954        0.8205119158
  H         7.8293884982        2.5475432983        0.8652673169
  H         9.0898774688        1.4487988624        0.8507398234
  H         7.8086196278        2.3824124716        3.1313442891
  H         9.2826304449        3.3284006700        3.0395029018
  H         9.3491827385        1.5548942707        3.0708172606
 Pb        -0.3463167155        4.9568892903       -0.2022601948
 Br         2.4719920677        5.1982148958        0.5950218410
 Br        -1.1351422227        7.5374196278       -1.2054911098
 Br        -1.8130293866        5.7071266740        2.0517596081
  C         0.9828958818        7.0688109391        2.6446914988
  N         0.9325336229        7.9047261506        1.4282173779
  H         0.7792958367        8.8892132090        1.7563199277
  H         0.2008665147        7.5307647443        0.7810770612
  H         1.8344092248        7.8739176666        0.9144947238
  H         0.2878030650        7.5503993181        3.3360092336
  H         1.9932354541        7.1000504632        3.0422340510
  H         0.7780393766        6.0515600556        2.2564399288
 Pb         5.3359787775        4.9995813074       -0.2570119615
 Br         8.2081332218        4.6444490892       -1.0736103476
 Br         4.4823014614        7.5438606374        0.7748491011
 Br         6.7766690184        4.2678865374        2.0337544937
  C         7.4356083010        7.5692401174        2.7410412964
  N         7.4706567222        7.5239807348        1.2520892594
  H         7.1247328711        8.4058642278        0.8323170872
  H         6.8933733763        6.7512339041        0.8600233407
  H         8.4283604929        7.3783526136        0.8986348784
  H         6.9457437159        8.4683830632        3.0678609130
  H         8.4359640907        7.5568031839        3.1564225110
  H         6.9172647380        6.7013536735        3.0966545974
 Pb        -0.3680617432       -0.1943554061        4.3454819102
 Br         2.3895390507       -0.5239562366        3.5002130570
 Br         0.4461589267        2.3847721676        3.3386224326
 Br         1.1001675345        0.5687337400        6.5948204336
  C         3.1860703208        2.3941893795        7.2805489628
  N         3.1273797265        2.3661749919        5.7944834673
  H         3.7357976213        3.1052329351        5.3854344441
  H         2.1772839875        2.5560810500        5.4429847576
  H         3.4477567335        1.4604878129        5.3944917075
  H         2.1946992190        2.3181109384        7.7103601876
  H         3.6395076415        3.3061420985        7.6182514056
  H         3.7532762626        1.5420515366        7.6013117191
 Pb         5.2601367424       -0.1362185543        4.3006837581
 Br         8.1165607045        0.0801645238        5.1175244606
 Br         6.1316704040        2.4079619728        5.3339348599
 Br         3.8492698407       -0.9034206035        6.6003968092
  C         9.5857702084        1.9004608572        7.1883137949
  N         9.7212988144        2.7196043113        5.9788276731
  H         9.7793188698        3.7268766800        6.2971475910
  H         8.9007128003        2.6135159514        5.3449101933
  H        10.5535844055        2.3918846228        5.4346359873
  H         8.5460457211        1.9289002518        7.5188474730
  H        10.2297301023        2.3953502444        7.9200297013
  H         9.8135581616        0.8771167894        6.8147701604
 Pb        -0.2989315781        4.9935038677        4.3048820984
 Br         2.5602135669        4.6228797233        3.4895191162
 Br        -1.1371092840        7.5388317708        5.3479854691
 Br         1.0739953619        4.2059769259        6.6177239917
  C         1.8306324399        7.5429500102        7.3474700611
  N         1.8347989450        7.5039327639        5.8575226448
  H         1.3870866995        8.3473224252        5.4527761921
  H         1.3367809210        6.6727159810        5.4681953084
  H         2.7948923984        7.4716398403        5.4818033189
  H         1.3680670542        8.4554374239        7.6866213075
  H         2.8422440767        7.5097738671        7.7349266337
  H         1.3026267707        6.6848355089        7.7115652605
 Pb         5.3192412719        4.9575785579        4.3260104680
 Br         8.1283030695        5.2408283421        5.1275124864
 Br         4.4895758924        7.5418643312        3.3454599726
 Br         3.8184454273        5.6543203000        6.5853193458
  C         6.6029761345        7.0692666800        7.1901449887
  N         6.5184728895        7.8918753576        5.9726086087
  H         6.4271736400        8.8888918062        6.2972674783
  H         5.7365088224        7.5343182744        5.3721785189
  H         7.3925543394        7.8040669857        5.4179686597
  H         5.9120763967        7.5525134930        7.8846198084
  H         7.6167003505        7.1079010473        7.5753162641
  H         6.4120518919        6.0436222069        6.8177518717
      96
 i =      148, E =      -806.3474405921
 Pb        -0.3933044644       -0.1363563281       -0.2552946597
 Br         2.4807179198        0.1302929052        0.5743166527
 Br         0.4569125081        2.4036545835        0.7837347586
 Br        -1.7790707425       -0.9357302278        2.0433496509
  C         3.9780151230        1.9183041590        2.6474025470
  N         4.1193765782        2.7520501205        1.4367103192
  H         4.2158646043        3.7389774253        1.7828914812
  H         3.2735051605        2.6932202568        0.8416952278
  H         4.9194252551        2.3938523245        0.8641016526
  H         2.9513255787        1.9703343248        3.0045096819
  H         4.6453799117        2.3994106644        3.3718257685
  H         4.1596266049        0.8922671663        2.2661890995
 Pb         5.2861385297       -0.1822776036       -0.2153029463
 Br         8.0426230510       -0.5435540934       -1.0745568831
 Br         6.1159933924        2.4006089799       -1.2007757985
 Br         6.7773123892        0.5480441877        2.0344647293
  C         8.8125078344        2.4163638837        2.7184156764
  N         8.7773755963        2.3606731498        1.2307088195
  H         9.3876264328        3.0916929405        0.8151478122
  H         7.8307011830        2.5423637215        0.8627908987
  H         9.0940136222        1.4490058069        0.8556326126
  H         7.8088916265        2.3877373380        3.1270246457
  H         9.2881949920        3.3311435533        3.0377757090
  H         9.3508359745        1.5567363648        3.0699984812
 Pb        -0.3448462085        4.9612663061       -0.2018522663
 Br         2.4700143899        5.2105411765        0.5960564760
 Br        -1.1373260990        7.5393614350       -1.2063140381
 Br        -1.8162131029        5.6988791124        2.0543836395
  C         0.9740205986        7.0699378736        2.6402578454
  N         0.9257414283        7.9098791055        1.4277593373
  H         0.7713988314        8.8934456211        1.7625903642
  H         0.1860423118        7.5385594449        0.7839323738
  H         1.8279297769        7.8803425408        0.9152038280
  H         0.2736107666        7.5409501268        3.3334850171
  H         1.9794839112        7.1074523546        3.0435446662
  H         0.7808926784        6.0521612062        2.2511422665
 Pb         5.3348223346        5.0081452771       -0.2553749802
 Br         8.2066424137        4.6553332945       -1.0678195001
 Br         4.4826173205        7.5542305792        0.7779076794
 Br         6.7684553326        4.2556742841        2.0350351409
  C         7.4350241030        7.5604497693        2.7424757863
  N         7.4658157198        7.5191169746        1.2549576799
  H         7.1090875044        8.3963841435        0.8377958693
  H         6.9056129177        6.7375531790        0.8591109542
  H         8.4267119535        7.3950823778        0.9000180617
  H         6.9481700615        8.4613531965        3.0707802983
  H         8.4347031496        7.5435645225        3.1573074757
  H         6.9148960762        6.6902774317        3.0914926514
 Pb        -0.3688325039       -0.1949496779        4.3431216042
 Br         2.3895159883       -0.5297781341        3.4984170986
 Br         0.4486002425        2.3834906992        3.3369865125
 Br         1.1017647049        0.5674267599        6.5938512968
  C         3.1877968784        2.3951092647        7.2765352769
  N         3.1326753451        2.3597928674        5.7891731074
  H         3.7357006176        3.0937147308        5.3836646718
  H         2.1793367779        2.5584785176        5.4383976121
  H         3.4487982929        1.4576655912        5.3937975491
  H         2.1964573524        2.3160493801        7.7061346650
  H         3.6410019150        3.3085863556        7.6148087699
  H         3.7500644330        1.5408780259        7.5998326455
 Pb         5.2607416963       -0.1348457413        4.2965611390
 Br         8.1199997721        0.0930352091        5.1168111224
 Br         6.1298344341        2.4075513557        5.3342370782
 Br         3.8540477580       -0.9062342247        6.5963658133
  C         9.5959679118        1.9145379176        7.1934632687
  N         9.7322653274        2.7317279416        5.9794225961
  H         9.8200698021        3.7326168473        6.2982462424
  H         8.8933271717        2.6465740215        5.3733016079
  H        10.5428835032        2.3742050849        5.4243600400
  H         8.5646641674        1.9650566982        7.5443893808
  H        10.2565087813        2.4019507358        7.9177453065
  H         9.8079144209        0.8897462213        6.8233170696
 Pb        -0.2968880641        4.9906525011        4.3044576135
 Br         2.5609737478        4.6266437766        3.4901688968
 Br        -1.1447345046        7.5375976124        5.3405075874
 Br         1.0802710350        4.2113399115        6.6161901854
  C         1.8271633296        7.5517446262        7.3429648541
  N         1.8255967719        7.5056051750        5.8530518718
  H         1.3589691931        8.3402171539        5.4518678722
  H         1.3443670768        6.6691406027        5.4640138947
  H         2.7829383407        7.5003019772        5.4706363887
  H         1.3667830195        8.4634241961        7.6830093338
  H         2.8419775275        7.5184241087        7.7228253123
  H         1.3014662767        6.6937821167        7.7119943602
 Pb         5.3198830027        4.9592918168        4.3316505500
 Br         8.1293783141        5.2394663066        5.1313506571
 Br         4.4882712408        7.5409371695        3.3452122152
 Br         3.8205954905        5.6644425892        6.5854192043
  C         6.5996201674        7.0752570151        7.1846518463
  N         6.5229552104        7.9015407082        5.9671040522
  H         6.4324104589        8.8974309013        6.2942078078
  H         5.7532945184        7.5415896243        5.3553263720
  H         7.4026564778        7.8170748184        5.4237384038
  H         5.9122034375        7.5592451931        7.8787738655
  H         7.6126628277        7.1123057036        7.5701843756
  H         6.4063600583        6.0497611329        6.8072435933
      96
 i =      149, E =      -806.3478996790
 Pb        -0.3911724804       -0.1349007547       -0.2570309877
 Br         2.4819540938        0.1303816673        0.5725450488
 Br         0.4597173259        2.4064791527        0.7862340307
 Br        -1.7853959102       -0.9315117805        2.0424550299
  C         3.9758726130        1.9184417429        2.6432102811
  N         4.1112009895        2.7526774745        1.4314655526
  H         4.2174956668        3.7386971944        1.7798166786
  H         3.2590882804        2.6978035442        0.8447457001
  H         4.9017966184        2.3917625967        0.8480659664
  H         2.9480412791        1.9667407447        2.9963184899
  H         4.6419441162        2.4027577405        3.3653096289
  H         4.1663782041        0.8926014854        2.2579967174
 Pb         5.2900900114       -0.1801816670       -0.2133371922
 Br         8.0454886543       -0.5415784298       -1.0735827531
 Br         6.1188394390        2.4004571118       -1.2017835341
 Br         6.7787137415        0.5485336877        2.0358394447
  C         8.8161060781        2.4187912796        2.7203112461
  N         8.7804266567        2.3603386158        1.2320802127
  H         9.3855836734        3.0902154461        0.8153741660
  H         7.8332444510        2.5409319158        0.8645256147
  H         9.0965991621        1.4479283056        0.8564624377
  H         7.8154952374        2.3903341025        3.1306813553
  H         9.2923333450        3.3321040990        3.0391212054
  H         9.3515981155        1.5607413309        3.0744294880
 Pb        -0.3436478553        4.9628448176       -0.2011709756
 Br         2.4696555628        5.2191155510        0.5927428904
 Br        -1.1395201707        7.5392126674       -1.2087904254
 Br        -1.8160206580        5.6938716245        2.0545747161
  C         0.9688543974        7.0685536373        2.6393622125
  N         0.9208593743        7.9115976709        1.4287574018
  H         0.7664133454        8.8953380781        1.7661704424
  H         0.1798907631        7.5367572138        0.7835386867
  H         1.8224340072        7.8856091091        0.9193829947
  H         0.2676534637        7.5377435706        3.3333549759
  H         1.9712097958        7.1107339405        3.0461192021
  H         0.7818772595        6.0497566115        2.2488447963
 Pb         5.3353449727        5.0078275865       -0.2550503430
 Br         8.2046392717        4.6555953274       -1.0627814307
 Br         4.4813577709        7.5564108027        0.7772705471
 Br         6.7590621358        4.2493079062        2.0387584768
  C         7.4325610460        7.5553487096        2.7447779676
  N         7.4605538112        7.5177257318        1.2555348930
  H         7.0933304052        8.3917310022        0.8414861119
  H         6.9146671170        6.7269451270        0.8586844816
  H         8.4230064472        7.4087486503        0.8979056595
  H         6.9526226635        8.4576433596        3.0787851095
  H         8.4353792568        7.5312079557        3.1544743410
  H         6.9133393727        6.6842621407        3.0904931481
 Pb        -0.3686090322       -0.1912411316        4.3423420874
 Br         2.3896436196       -0.5331489166        3.4959123821
 Br         0.4540764630        2.3855779567        3.3426107973
 Br         1.1083511211        0.5628995872        6.5930868703
  C         3.1879106605        2.3951911635        7.2790975987
  N         3.1301927455        2.3633057287        5.7929450617
  H         3.7462080070        3.0935832584        5.3811045014
  H         2.1853804578        2.5578524653        5.4400215206
  H         3.4382102707        1.4562266067        5.3961867169
  H         2.1972091676        2.3218859350        7.7057077405
  H         3.6398865447        3.3109178301        7.6150188317
  H         3.7480191428        1.5404063679        7.6045272932
 Pb         5.2580352562       -0.1361428890        4.2951268017
 Br         8.1217486047        0.1034455216        5.1194045038
 Br         6.1230390678        2.4052425903        5.3357669043
 Br         3.8583571870       -0.9105354623        6.5985893835
  C         9.6048338198        1.9204794718        7.2012762092
  N         9.7341718828        2.7489840572        5.9861024975
  H         9.8463734942        3.7432608186        6.3162079621
  H         8.8827435562        2.6803340111        5.3973000906
  H        10.5264959981        2.3734405346        5.4139738289
  H         8.5744897778        1.9707880969        7.5540608965
  H        10.2695393084        2.4018745511        7.9256053604
  H         9.8013476925        0.8977928891        6.8240412941
 Pb        -0.2989714964        4.9905831536        4.3046483976
 Br         2.5590673387        4.6289816884        3.4916686880
 Br        -1.1536391795        7.5383170292        5.3383423481
 Br         1.0860015759        4.2132625116        6.6177808390
  C         1.8202986316        7.5598387427        7.3439994815
  N         1.8142974083        7.5115917390        5.8546935197
  H         1.3365494976        8.3371074803        5.4543580065
  H         1.3505828997        6.6617661703        5.4672292912
  H         2.7720023320        7.5230868988        5.4713874921
  H         1.3619573578        8.4716487276        7.6836255214
  H         2.8344610681        7.5249424875        7.7249439475
  H         1.2971556920        6.7019405026        7.7165264343
 Pb         5.3191325505        4.9589821859        4.3388258791
 Br         8.1295488432        5.2357489606        5.1342753163
 Br         4.4904262954        7.5374589502        3.3458518531
 Br         3.8164053858        5.6691660254        6.5901012149
  C         6.5953249572        7.0732041549        7.1867768158
  N         6.5274424975        7.9033197545        5.9698221148
  H         6.4315566321        8.8976167254        6.3019516743
  H         5.7681544902        7.5417737430        5.3448744840
  H         7.4094034510        7.8287825154        5.4297240339
  H         5.9125980539        7.5569394395        7.8853518773
  H         7.6085994048        7.1137248588        7.5705330830
  H         6.4058697064        6.0488891377        6.8007486311
      96
 i =      150, E =      -806.3482358648
 Pb        -0.3874455649       -0.1334371917       -0.2564241751
 Br         2.4843293944        0.1274492412        0.5708837397
 Br         0.4600232762        2.4097825285        0.7886890843
 Br        -1.7824063056       -0.9312454217        2.0409661396
  C         3.9777290064        1.9203823395        2.6396753415
  N         4.1055317006        2.7555148505        1.4294082467
  H         4.2227761755        3.7417038458        1.7789548757
  H         3.2488286966        2.6991693818        0.8514969712
  H         4.8902264787        2.3883592475        0.8408534700
  H         2.9505476392        1.9709174164        2.9906246006
  H         4.6444699227        2.4036546517        3.3615541649
  H         4.1689713364        0.8949660485        2.2565447644
 Pb         5.2934851234       -0.1812254645       -0.2145334972
 Br         8.0503892485       -0.5358019463       -1.0696064543
 Br         6.1194570390        2.3984968572       -1.2087204260
 Br         6.7792122639        0.5482735940        2.0370206084
  C         8.8157207277        2.4217198137        2.7212920565
  N         8.7766521380        2.3644558709        1.2340752495
  H         9.3817438321        3.0941263190        0.8156825996
  H         7.8305631134        2.5447803420        0.8672762821
  H         9.0916757194        1.4520285937        0.8541566922
  H         7.8172677738        2.3936892156        3.1341586335
  H         9.2918586634        3.3289708477        3.0416425992
  H         9.3475333890        1.5630353236        3.0768126769
 Pb        -0.3406841859        4.9653082234       -0.2022207919
 Br         2.4709644464        5.2228131690        0.5880022723
 Br        -1.1402967688        7.5416517027       -1.2113413862
 Br        -1.8173718770        5.6947852157        2.0525351284
  C         0.9653185699        7.0691134927        2.6422808116
  N         0.9197937600        7.9068674732        1.4304425574
  H         0.7704972515        8.8924512685        1.7658422342
  H         0.1798105031        7.5340207512        0.7827587505
  H         1.8224512118        7.8817773073        0.9240141291
  H         0.2608411739        7.5422106934        3.3309896808
  H         1.9688766851        7.1116601719        3.0505317189
  H         0.7773947062        6.0485651412        2.2497398925
 Pb         5.3369208433        5.0040476450       -0.2614228436
 Br         8.2056180889        4.6557674737       -1.0635596154
 Br         4.4827705196        7.5535682520        0.7746056464
 Br         6.7539489991        4.2505679197        2.0381312315
  C         7.4330813323        7.5543914859        2.7432590670
  N         7.4625385021        7.5173944100        1.2536686930
  H         7.0830427020        8.3886221138        0.8398470468
  H         6.9237758390        6.7173734373        0.8621155592
  H         8.4226196055        7.4114111247        0.8945958387
  H         6.9591674484        8.4585332109        3.0811438615
  H         8.4387749371        7.5279396969        3.1475163254
  H         6.9153805919        6.6834348229        3.0939114625
 Pb        -0.3690924498       -0.1882399547        4.3400423017
 Br         2.3904225630       -0.5313722451        3.4946780405
 Br         0.4556953731        2.3887664420        3.3491415059
 Br         1.1081941137        0.5599525281        6.5914798859
  C         3.1856257824        2.3955809200        7.2797316557
  N         3.1330578868        2.3641449692        5.7928443606
  H         3.7434567642        3.0909738604        5.3846247450
  H         2.1829102527        2.5673542170        5.4431252798
  H         3.4340540687        1.4529180925        5.3941169742
  H         2.1929979386        2.3255578769        7.7037681175
  H         3.6349507158        3.3133006174        7.6139511623
  H         3.7433254708        1.5423218777        7.6037717002
 Pb         5.2553657884       -0.1355933546        4.2940217689
 Br         8.1245535786        0.1084596381        5.1188131500
 Br         6.1173538686        2.4040005823        5.3354365813
 Br         3.8642304442       -0.9131094355        6.5993689938
  C         9.6107812369        1.9255004835        7.2097844158
  N         9.7318835937        2.7578173838        5.9922116292
  H         9.8546172276        3.7462381849        6.3247179461
  H         8.8734902951        2.6964329624        5.4176994701
  H        10.5113513424        2.3796583184        5.4041700943
  H         8.5832792678        1.9767565173        7.5624235516
  H        10.2830086137        2.4033201006        7.9273408506
  H         9.7958341572        0.9015202109        6.8242842474
 Pb        -0.2995338129        4.9927095460        4.3063003549
 Br         2.5586996778        4.6299787139        3.4889831488
 Br        -1.1579653710        7.5409717967        5.3378814703
 Br         1.0864052644        4.2177876865        6.6183389788
  C         1.8157543278        7.5586592902        7.3469540581
  N         1.8078370263        7.5125354655        5.8589904420
  H         1.3207418943        8.3327838339        5.4552559530
  H         1.3538464698        6.6612171639        5.4732905678
  H         2.7642165819        7.5330582488        5.4742399522
  H         1.3600546166        8.4710623017        7.6869304349
  H         2.8307958528        7.5193301006        7.7272955385
  H         1.2948583533        6.7009883108        7.7144055314
 Pb         5.3179800751        4.9580963388        4.3408392066
 Br         8.1299397591        5.2325186187        5.1391730819
 Br         4.4925201853        7.5361685158        3.3443703223
 Br         3.8136294097        5.6668151071        6.5888925426
  C         6.5921902588        7.0764246329        7.1910015545
  N         6.5281613511        7.9047268237        5.9735775786
  H         6.4247775371        8.8978089084        6.3046566875
  H         5.7730394585        7.5441099745        5.3418727342
  H         7.4131430136        7.8373452495        5.4384043304
  H         5.9105532265        7.5619957140        7.8920669552
  H         7.6046613282        7.1218245849        7.5758220050
  H         6.4034961220        6.0537478712        6.8018426589
      96
 i =      151, E =      -806.3484976260
 Pb        -0.3871030570       -0.1331204911       -0.2539327792
 Br         2.4850929971        0.1240086878        0.5703900762
 Br         0.4586766664        2.4103665472        0.7927065241
 Br        -1.7821978555       -0.9318134722        2.0421100004
  C         3.9732329262        1.9209224735        2.6374461427
  N         4.1005681093        2.7549463423        1.4271521720
  H         4.2203347721        3.7407595293        1.7696913784
  H         3.2409791428        2.7002066581        0.8550351667
  H         4.8803268068        2.3867413615        0.8334406737
  H         2.9477451187        1.9763201609        2.9888577664
  H         4.6439678053        2.3998270775        3.3572621793
  H         4.1630252327        0.8953005305        2.2522028263
 Pb         5.2951674756       -0.1811100326       -0.2142800100
 Br         8.0527529232       -0.5305591129       -1.0685970473
 Br         6.1181761373        2.3983962734       -1.2122114463
 Br         6.7760437689        0.5515567460        2.0391352332
  C         8.8169341248        2.4222630111        2.7212051736
  N         8.7741089673        2.3659711772        1.2339767154
  H         9.3795821932        3.0961492191        0.8155090994
  H         7.8255257781        2.5477269726        0.8692740441
  H         9.0898452841        1.4541807917        0.8522231728
  H         7.8160993536        2.3885498913        3.1364246777
  H         9.2880328334        3.3314601973        3.0434917641
  H         9.3516127239        1.5631327063        3.0740436876
 Pb        -0.3404590315        4.9654965846       -0.2018296235
 Br         2.4708844396        5.2251474095        0.5852853389
 Br        -1.1405458250        7.5427337166       -1.2116636562
 Br        -1.8143614523        5.6974578008        2.0508945415
  C         0.9666489687        7.0729107112        2.6430761158
  N         0.9210689586        7.9060878296        1.4293216523
  H         0.7751362851        8.8927914072        1.7646020326
  H         0.1832251501        7.5356486175        0.7811358291
  H         1.8234035270        7.8789736010        0.9235126659
  H         0.2585092739        7.5431733317        3.3276454718
  H         1.9684011136        7.1175959141        3.0547303349
  H         0.7805876312        6.0519613118        2.2490982378
 Pb         5.3364593908        5.0041753854       -0.2665162033
 Br         8.2056097366        4.6570257469       -1.0635748314
 Br         4.4862333491        7.5516211038        0.7750509237
 Br         6.7500223067        4.2493221640        2.0383938708
  C         7.4343020369        7.5535531176        2.7427522761
  N         7.4641439509        7.5140537680        1.2517817615
  H         7.0778584188        8.3806705577        0.8396834499
  H         6.9332369800        6.7102207590        0.8624308977
  H         8.4280750184        7.4192825216        0.8958689650
  H         6.9614395750        8.4579743992        3.0799826555
  H         8.4384806728        7.5275719444        3.1467680754
  H         6.9155948574        6.6840600509        3.0931898568
 Pb        -0.3710466835       -0.1856277814        4.3400852487
 Br         2.3897283068       -0.5264395726        3.4946053406
 Br         0.4521640830        2.3921399810        3.3524599110
 Br         1.1059044362        0.5597445360        6.5912470574
  C         3.1836490374        2.3969318864        7.2782207480
  N         3.1265149569        2.3649100427        5.7918142783
  H         3.7461250646        3.0892016687        5.3802723611
  H         2.1784154158        2.5698647789        5.4421759617
  H         3.4254299504        1.4548587383        5.3940011509
  H         2.1891010648        2.3267168588        7.7005941714
  H         3.6308008478        3.3147283317        7.6113864698
  H         3.7440515691        1.5450883793        7.6034175438
 Pb         5.2529212652       -0.1340684076        4.2953122255
 Br         8.1258099340        0.1117628123        5.1185930635
 Br         6.1158190028        2.4044574801        5.3359058149
 Br         3.8654583075       -0.9157095569        6.6010478802
  C         9.6107353245        1.9286095404        7.2078761563
  N         9.7301197026        2.7610884080        5.9909783602
  H         9.8652783582        3.7473660716        6.3317414787
  H         8.8608678186        2.7149534041        5.4296681392
  H        10.5032826718        2.3834849542        5.3948643353
  H         8.5919925907        1.9835419898        7.5689482386
  H        10.2874072167        2.4030972419        7.9250850005
  H         9.7950772344        0.9023879583        6.8206885467
 Pb        -0.3013455156        4.9967003971        4.3075128635
 Br         2.5570207708        4.6314576190        3.4880793747
 Br        -1.1604512698        7.5443088509        5.3379844601
 Br         1.0866095535        4.2196029701        6.6176042125
  C         1.8139992777        7.5583579217        7.3456581472
  N         1.8028986015        7.5143653964        5.8584573685
  H         1.3052515002        8.3291437594        5.4553348347
  H         1.3583134918        6.6582008373        5.4748821875
  H         2.7607125486        7.5479497782        5.4742342558
  H         1.3630403402        8.4718626507        7.6884331217
  H         2.8279244361        7.5141433505        7.7264343140
  H         1.2838990580        6.7003538930        7.7137564421
 Pb         5.3140050677        4.9579078038        4.3424331940
 Br         8.1272829917        5.2328275696        5.1394702295
 Br         4.4922371334        7.5369977360        3.3458549484
 Br         3.8147927797        5.6714976973        6.5866437506
  C         6.5946175371        7.0785080297        7.1920206963
  N         6.5331568406        7.9071973305        5.9751725029
  H         6.4222483506        8.8994034905        6.3021424981
  H         5.7786630654        7.5491513215        5.3414414391
  H         7.4191587582        7.8421592780        5.4438639230
  H         5.9073483588        7.5628030201        7.8904260618
  H         7.6068741954        7.1278129180        7.5804902490
  H         6.4069951044        6.0562811496        6.8020687849
      96
 i =      152, E =      -806.3487730942
 Pb        -0.3881363046       -0.1302861410       -0.2534390456
 Br         2.4836560547        0.1214857338        0.5698645193
 Br         0.4569046271        2.4119530399        0.7943057209
 Br        -1.7857890202       -0.9295711390        2.0408603492
  C         3.9725653719        1.9227633396        2.6346672161
  N         4.0944875345        2.7555653677        1.4240077136
  H         4.2231001522        3.7411733532        1.7643228632
  H         3.2285360334        2.7093395866        0.8585161692
  H         4.8685486795        2.3829591920        0.8241642232
  H         2.9486699093        1.9770576571        2.9893725724
  H         4.6452507777        2.3968303169        3.3547953238
  H         4.1585736427        0.8974047490        2.2501508538
 Pb         5.2935116926       -0.1815104741       -0.2135359194
 Br         8.0521739289       -0.5252114475       -1.0679342193
 Br         6.1162206941        2.4001646139       -1.2121408213
 Br         6.7732743441        0.5542399914        2.0405921994
  C         8.8159477229        2.4226758162        2.7223480483
  N         8.7721542975        2.3693843960        1.2346790808
  H         9.3779595871        3.0994760862        0.8163064461
  H         7.8229397864        2.5501116655        0.8731357272
  H         9.0893701760        1.4586869924        0.8525691022
  H         7.8153455939        2.3897307272        3.1381461728
  H         9.2846316746        3.3331707459        3.0466705330
  H         9.3517503333        1.5621543858        3.0723791643
 Pb        -0.3409394245        4.9674459456       -0.2029560896
 Br         2.4707894793        5.2264000054        0.5846242378
 Br        -1.1409163814        7.5473669010       -1.2117382300
 Br        -1.8139962476        5.6967711092        2.0482433065
  C         0.9646369328        7.0767668169        2.6438711892
  N         0.9239261022        7.9096348806        1.4284102591
  H         0.7792060272        8.8971702284        1.7616750370
  H         0.1865386775        7.5399166388        0.7814766922
  H         1.8241427802        7.8776598558        0.9203416121
  H         0.2545025270        7.5510465498        3.3246802252
  H         1.9651566274        7.1229856913        3.0588035210
  H         0.7797497411        6.0552326561        2.2529280331
 Pb         5.3345177199        5.0069876594       -0.2698372842
 Br         8.2045198897        4.6596393781       -1.0648929667
 Br         4.4881830884        7.5513798264        0.7762511564
 Br         6.7418983310        4.2498305805        2.0394168121
  C         7.4372309342        7.5542507263        2.7421689452
  N         7.4643062219        7.5124534186        1.2503907797
  H         7.0680974890        8.3727284318        0.8363118632
  H         6.9431085339        6.7027339335        0.8621538624
  H         8.4297302482        7.4296124644        0.8954412574
  H         6.9651213724        8.4591748984        3.0773977219
  H         8.4411465959        7.5257298685        3.1451401401
  H         6.9158829426        6.6866780585        3.0934962797
 Pb        -0.3735636456       -0.1833537845        4.3387866037
 Br         2.3883304873       -0.5238546621        3.4948556538
 Br         0.4504757644        2.3963142048        3.3536369429
 Br         1.1047161011        0.5602874543        6.5897029756
  C         3.1789873963        2.3985311809        7.2760112915
  N         3.1227923742        2.3657862354        5.7892568923
  H         3.7449296633        3.0869081577        5.3777847427
  H         2.1761464962        2.5777086118        5.4380461585
  H         3.4186525975        1.4558159323        5.3927869230
  H         2.1842916153        2.3299165690        7.6977201232
  H         3.6249637995        3.3172830706        7.6089561640
  H         3.7408952283        1.5471170134        7.6044363279
 Pb         5.2513012921       -0.1322132525        4.2952952477
 Br         8.1244472437        0.1156238299        5.1192698672
 Br         6.1143388142        2.4063972566        5.3363218357
 Br         3.8632379446       -0.9144585307        6.6016657234
  C         9.6155587150        1.9302036471        7.2060369500
  N         9.7218642668        2.7639224507        5.9908766902
  H         9.8710051138        3.7482675967        6.3369310595
  H         8.8443386036        2.7355480139        5.4405255905
  H        10.4863626615        2.3856714127        5.3824875134
  H         8.5994511986        1.9871351653        7.5781534941
  H        10.2983037576        2.4033290882        7.9204206141
  H         9.7965383766        0.9028683526        6.8199203250
 Pb        -0.3036736663        5.0026776136        4.3057897472
 Br         2.5565220038        4.6332391101        3.4876920850
 Br        -1.1649636359        7.5490783217        5.3346001463
 Br         1.0874627893        4.2243552941        6.6156378430
  C         1.8104313592        7.5598246564        7.3455253322
  N         1.7979825317        7.5184592159        5.8583561067
  H         1.2883588806        8.3257696484        5.4573489749
  H         1.3646775167        6.6535644889        5.4760450939
  H         2.7537412924        7.5669809864        5.4713652714
  H         1.3650459153        8.4756561372        7.6912475204
  H         2.8255411252        7.5112380115        7.7233353004
  H         1.2801272140        6.7027874250        7.7105269540
 Pb         5.3109737927        4.9598913985        4.3441017929
 Br         8.1245914149        5.2359654294        5.1367860175
 Br         4.4922910945        7.5405611074        3.3487943456
 Br         3.8110588693        5.6806182879        6.5855036422
  C         6.5971791311        7.0841458061        7.1910481714
  N         6.5357845825        7.9124122001        5.9747344646
  H         6.4144760129        8.9047159627        6.3035002783
  H         5.7831243959        7.5510898300        5.3392903425
  H         7.4281865668        7.8556079972        5.4497027274
  H         5.9028022753        7.5653802212        7.8853076497
  H         7.6057022924        7.1341566567        7.5867104158
  H         6.4087939739        6.0619031841        6.8018572958
      96
 i =      153, E =      -806.3489818028
 Pb        -0.3900649470       -0.1267585798       -0.2515828415
 Br         2.4817769657        0.1198158306        0.5714360312
 Br         0.4560591821        2.4129114786        0.7967119577
 Br        -1.7907485357       -0.9262749763        2.0387840537
  C         3.9692502239        1.9257671087        2.6327638649
  N         4.0845999518        2.7563832824        1.4222136072
  H         4.2228865810        3.7417027432        1.7577295111
  H         3.2152985563        2.7185536982        0.8628558301
  H         4.8532788695        2.3818742985        0.8168130618
  H         2.9485103616        1.9803200618        2.9958846020
  H         4.6465620043        2.3957089163        3.3509155864
  H         4.1507129701        0.8998523264        2.2482842623
 Pb         5.2914839878       -0.1821914990       -0.2129135692
 Br         8.0503327482       -0.5180617059       -1.0687166486
 Br         6.1126101728        2.4010281584       -1.2114060599
 Br         6.7687369913        0.5537950077        2.0426600124
  C         8.8144714330        2.4209550739        2.7238931705
  N         8.7697550861        2.3734478854        1.2354901709
  H         9.3741085298        3.1034434656        0.8184100820
  H         7.8186941121        2.5556198972        0.8794649811
  H         9.0884817359        1.4646123161        0.8505381845
  H         7.8137589846        2.3851152077        3.1403694677
  H         9.2790473747        3.3350401554        3.0504070610
  H         9.3534758006        1.5591676274        3.0657043496
 Pb        -0.3411209784        4.9688509488       -0.2045342312
 Br         2.4721857496        5.2265082158        0.5838796138
 Br        -1.1437263093        7.5521051649       -1.2108983642
 Br        -1.8187754405        5.6986722484        2.0467393358
  C         0.9634480599        7.0813240415        2.6448315601
  N         0.9277884065        7.9124962042        1.4272024307
  H         0.7882424258        8.9008564668        1.7551168692
  H         0.1915879709        7.5448196233        0.7797746883
  H         1.8286413884        7.8746366784        0.9179118743
  H         0.2494438245        7.5576695764        3.3188906815
  H         1.9611548177        7.1314906367        3.0660652428
  H         0.7837276176        6.0590160671        2.2565839464
 Pb         5.3335096696        5.0099565680       -0.2739549996
 Br         8.2033502815        4.6625704179       -1.0657393983
 Br         4.4890138748        7.5506280865        0.7797601916
 Br         6.7343007809        4.2490138111        2.0411514499
  C         7.4367333412        7.5556178397        2.7408856593
  N         7.4645064746        7.5110256495        1.2495642010
  H         7.0521901650        8.3617306653        0.8277920205
  H         6.9565073114        6.6918613719        0.8631720938
  H         8.4292789906        7.4408098079        0.8951270733
  H         6.9647955470        8.4612594878        3.0726645169
  H         8.4410596954        7.5241855291        3.1428368962
  H         6.9122050391        6.6902397857        3.0958536322
 Pb        -0.3786130158       -0.1810008311        4.3371490580
 Br         2.3841706653       -0.5206231318        3.4939830890
 Br         0.4484586508        2.4013996652        3.3552326038
 Br         1.1011542035        0.5617042794        6.5884095853
  C         3.1720696876        2.4009779275        7.2741279492
  N         3.1175267971        2.3673362363        5.7874104082
  H         3.7424726474        3.0860391242        5.3737337586
  H         2.1740178993        2.5836552300        5.4348109261
  H         3.4092665042        1.4568111593        5.3896923819
  H         2.1761479757        2.3329421353        7.6948274317
  H         3.6189360774        3.3193241832        7.6050267947
  H         3.7366908341        1.5501328059        7.6047974385
 Pb         5.2481413524       -0.1303165297        4.2970920290
 Br         8.1201270782        0.1194983035        5.1232817769
 Br         6.1107471856        2.4081503015        5.3376399093
 Br         3.8573491246       -0.9129985152        6.6037313690
  C         9.6231814832        1.9360211291        7.2039400428
  N         9.7096576563        2.7637662887        5.9896356035
  H         9.8625291361        3.7435374725        6.3297629221
  H         8.8281095194        2.7462672698        5.4543009300
  H        10.4626445093        2.3930325203        5.3646982375
  H         8.6087700271        1.9957186610        7.5912825023
  H        10.3193449940        2.4083096293        7.9065119523
  H         9.7980602457        0.9070423833        6.8239597106
 Pb        -0.3075936567        5.0090591226        4.3063693651
 Br         2.5542571866        4.6368230117        3.4881343192
 Br        -1.1748296748        7.5534020325        5.3307132791
 Br         1.0829655985        4.2295403242        6.6134857698
  C         1.8061788673        7.5621341825        7.3473993659
  N         1.7924238364        7.5228523295        5.8601086321
  H         1.2641042449        8.3210396566        5.4597251556
  H         1.3696080333        6.6562944126        5.4789980635
  H         2.7433241277        7.5883566497        5.4687916186
  H         1.3689615610        8.4825170380        7.6965254557
  H         2.8200810921        7.5069073050        7.7214867142
  H         1.2689270949        6.7062978946        7.7085821417
 Pb         5.3056688483        4.9624887325        4.3478065131
 Br         8.1194899684        5.2380387850        5.1351231083
 Br         4.4900520788        7.5443931491        3.3525698266
 Br         3.8070009053        5.6883842514        6.5857247730
  C         6.5991036876        7.0884583327        7.1903835163
  N         6.5369715986        7.9167818851        5.9761942822
  H         6.4071065245        8.9074361692        6.3054826399
  H         5.7852287280        7.5519446122        5.3431639376
  H         7.4300856058        7.8691551119        5.4540135873
  H         5.8936199554        7.5623789582        7.8783850375
  H         7.6042066625        7.1433440671        7.5945646415
  H         6.4177189637        6.0656799356        6.8011511834
      96
 i =      154, E =      -806.3489134555
 Pb        -0.3941741520       -0.1270486950       -0.2535920963
 Br         2.4797039336        0.1152773955        0.5700272719
 Br         0.4597230730        2.4121399721        0.7935780442
 Br        -1.8002221843       -0.9197054114        2.0364156566
  C         3.9630967102        1.9286863553        2.6268809882
  N         4.0610341129        2.7572299724        1.4140001510
  H         4.2088230017        3.7414476684        1.7458296413
  H         3.1818093839        2.7283236227        0.8674751994
  H         4.8196780579        2.3799907572        0.7936414795
  H         2.9462985626        1.9780152637        3.0019119028
  H         4.6480126092        2.4021501581        3.3355755716
  H         4.1483865554        0.9024796238        2.2444735303
 Pb         5.2919813114       -0.1817035350       -0.2142373142
 Br         8.0496591960       -0.5133547948       -1.0729047538
 Br         6.1101740102        2.4023803375       -1.2120435117
 Br         6.7696300804        0.5587460848        2.0398900166
  C         8.8201847652        2.4256259857        2.7244686302
  N         8.7709049778        2.3751853918        1.2357804301
  H         9.3777861370        3.1057138141        0.8147846111
  H         7.8182722030        2.5556688965        0.8832576657
  H         9.0940837626        1.4700106819        0.8517863621
  H         7.8204382572        2.3856938880        3.1426095618
  H         9.2810479406        3.3436401149        3.0462272635
  H         9.3663263903        1.5665029266        3.0649647371
 Pb        -0.3427249637        4.9682913047       -0.2071050398
 Br         2.4723935750        5.2344031160        0.5797983583
 Br        -1.1533847664        7.5536419394       -1.2081924509
 Br        -1.8322136738        5.6987907456        2.0407113885
  C         0.9578642806        7.0824355713        2.6429214559
  N         0.9289571914        7.9148499061        1.4252019939
  H         0.7879370379        8.9029343933        1.7498849123
  H         0.1967599207        7.5459447507        0.7725969874
  H         1.8357838648        7.8769132045        0.9225989920
  H         0.2462912887        7.5628608559        3.3157949012
  H         1.9551993684        7.1283772557        3.0671663131
  H         0.7765195295        6.0605124272        2.2540117677
 Pb         5.3337901187        5.0146558029       -0.2789342963
 Br         8.2027485081        4.6592389064       -1.0658301670
 Br         4.4912770681        7.5538054082        0.7794951900
 Br         6.7260293989        4.2399899022        2.0370469731
  C         7.4364524204        7.5584779038        2.7399766731
  N         7.4634892869        7.5205805961        1.2479510649
  H         7.0228686541        8.3615567876        0.8288765850
  H         6.9793456931        6.6838169733        0.8590621585
  H         8.4332846694        7.4859910923        0.8896601184
  H         6.9716184264        8.4685475743        3.0780321482
  H         8.4421778631        7.5181692344        3.1401235130
  H         6.9073703825        6.6950557145        3.0924945459
 Pb        -0.3831848447       -0.1749200626        4.3337737903
 Br         2.3783540399       -0.5245956861        3.4887421627
 Br         0.4494196184        2.4087982686        3.3555722933
 Br         1.1056252822        0.5633644186        6.5817827490
  C         3.1723702536        2.4042287434        7.2649599936
  N         3.1204222478        2.3667761653        5.7777333699
  H         3.7498805718        3.0768024761        5.3672223132
  H         2.1769712307        2.6006409050        5.4270661037
  H         3.3993984574        1.4515368307        5.3789618016
  H         2.1766057817        2.3333756710        7.6871751751
  H         3.6154904847        3.3273643041        7.5934283228
  H         3.7378801060        1.5567169752        7.5983115771
 Pb         5.2455678713       -0.1290321385        4.2920005784
 Br         8.1175526825        0.1348544541        5.1222971865
 Br         6.1066116109        2.4106322994        5.3302519114
 Br         3.8557235312       -0.9187698613        6.5977091957
  C         9.6273949964        1.9384564528        7.1937900552
  N         9.7064986958        2.7851015477        5.9916458315
  H         9.8991427128        3.7611588059        6.3554109186
  H         8.7984655899        2.8165634608        5.4735572247
  H        10.4357205529        2.3927657841        5.3371065069
  H         8.6165697862        1.9915354194        7.5879670478
  H        10.3264849536        2.4057437992        7.8970871287
  H         9.8072047548        0.9147984196        6.8091522458
 Pb        -0.3140014058        5.0180625173        4.3018549836
 Br         2.5503974777        4.6400796142        3.4868686549
 Br        -1.1867663973        7.5612725520        5.3226071431
 Br         1.0901568001        4.2357935922        6.6034930977
  C         1.7938698385        7.5711938712        7.3474464538
  N         1.7812159023        7.5284772774        5.8587310069
  H         1.2191276402        8.3094589455        5.4610313707
  H         1.3890166234        6.6460990475        5.4748589253
  H         2.7343451497        7.6394276910        5.4653690010
  H         1.3602711932        8.4923618521        7.6951644102
  H         2.8080295122        7.5088090330        7.7210073097
  H         1.2542011612        6.7181817506        7.7037798336
 Pb         5.3021940915        4.9669443101        4.3438745616
 Br         8.1157665718        5.2455099547        5.1259416847
 Br         4.4889505628        7.5492761534        3.3506760749
 Br         3.8049733514        5.7051504957        6.5778304777
  C         6.6052420365        7.0916064207        7.1831590102
  N         6.5498453266        7.9202483828        5.9696709587
  H         6.4088401413        8.9091065420        6.3002130069
  H         5.8068976970        7.5480215134        5.3295195684
  H         7.4481785007        7.8884383793        5.4537202047
  H         5.8927525810        7.5611474717        7.8646946105
  H         7.6084960061        7.1463141033        7.5931857453
  H         6.4307536968        6.0684163552        6.7908875913
      96
 i =      155, E =      -806.3492717402
 Pb        -0.3925498462       -0.1271431579       -0.2544599561
 Br         2.4791022177        0.1209492978        0.5716032226
 Br         0.4579641893        2.4142180776        0.7919333000
 Br        -1.7939320671       -0.9228372173        2.0361256087
  C         3.9666372181        1.9270845124        2.6322069222
  N         4.0703429625        2.7592005654        1.4217978710
  H         4.2112822123        3.7446129821        1.7563377698
  H         3.1986639670        2.7248007143        0.8659460414
  H         4.8352223871        2.3840863696        0.8103860148
  H         2.9495955139        1.9800547555        3.0051106425
  H         4.6507365336        2.4024403919        3.3412249623
  H         4.1499367512        0.9013212357        2.2495588533
 Pb         5.2881019667       -0.1823203935       -0.2144090115
 Br         8.0461248112       -0.5194033332       -1.0729147769
 Br         6.1080318507        2.4003138984       -1.2117579912
 Br         6.7701305843        0.5550628664        2.0393129562
  C         8.8152777197        2.4236379712        2.7239513566
  N         8.7674054415        2.3747340302        1.2355515727
  H         9.3724763488        3.1056209987        0.8175023187
  H         7.8169852817        2.5582055187        0.8819059007
  H         9.0879658081        1.4678729621        0.8491131135
  H         7.8158504953        2.3820859254        3.1417025886
  H         9.2781413997        3.3388811155        3.0470742915
  H         9.3573694171        1.5637794808        3.0641315008
 Pb        -0.3447804486        4.9703314956       -0.2045760139
 Br         2.4709169315        5.2301793183        0.5816650119
 Br        -1.1509745768        7.5533451166       -1.2085577022
 Br        -1.8249282873        5.7001809913        2.0433529882
  C         0.9577854015        7.0830643249        2.6433057463
  N         0.9294455228        7.9135747007        1.4249448032
  H         0.7876818027        8.9027455259        1.7485092780
  H         0.1964958037        7.5437795602        0.7725724883
  H         1.8373635899        7.8716543075        0.9245782171
  H         0.2486480076        7.5649502900        3.3196703599
  H         1.9565221631        7.1287984157        3.0640156281
  H         0.7745813225        6.0603448495        2.2552666676
 Pb         5.3328621669        5.0120401737       -0.2749404296
 Br         8.2004337393        4.6586634788       -1.0661612015
 Br         4.4867687032        7.5547955183        0.7781168375
 Br         6.7303375914        4.2460738416        2.0377287819
  C         7.4329554312        7.5626365940        2.7378696290
  N         7.4594223344        7.5187937784        1.2463910192
  H         7.0365310888        8.3627571235        0.8273118186
  H         6.9629027958        6.6923629068        0.8602886999
  H         8.4266735546        7.4691547765        0.8888159056
  H         6.9662284841        8.4727400816        3.0740017506
  H         8.4372570010        7.5279196897        3.1403744062
  H         6.9066753188        6.6993415098        3.0927750012
 Pb        -0.3802919146       -0.1773878521        4.3345299123
 Br         2.3784708167       -0.5229622993        3.4916505674
 Br         0.4486255433        2.4062691079        3.3536499948
 Br         1.1022603324        0.5638687479        6.5826236954
  C         3.1722168397        2.4038408769        7.2672979242
  N         3.1193355274        2.3683609316        5.7804702366
  H         3.7450956380        3.0836103086        5.3715479291
  H         2.1748590418        2.5932131716        5.4303911423
  H         3.4059039452        1.4547682063        5.3820649240
  H         2.1767005741        2.3333015472        7.6896222520
  H         3.6160747745        3.3269560365        7.5977312071
  H         3.7339521982        1.5555670733        7.5998527898
 Pb         5.2447686881       -0.1312274181        4.2944590258
 Br         8.1154634678        0.1242901401        5.1224849875
 Br         6.1056235841        2.4098595585        5.3327209936
 Br         3.8549651187       -0.9141116234        6.5990001608
  C         9.6205126467        1.9357003722        7.1949346880
  N         9.7032062952        2.7721017898        5.9861430564
  H         9.8651322402        3.7501185211        6.3336942622
  H         8.8117623095        2.7672320084        5.4604958227
  H        10.4468269521        2.3948860869        5.3503400019
  H         8.6107922916        1.9918914009        7.5865204360
  H        10.3168620205        2.4080307607        7.8954460965
  H         9.8027468478        0.9103717167        6.8125448141
 Pb        -0.3127617094        5.0149154737        4.3028788296
 Br         2.5502874755        4.6397143891        3.4876657320
 Br        -1.1799289497        7.5598056908        5.3272893985
 Br         1.0837534440        4.2305196838        6.6071364548
  C         1.7977801950        7.5701240926        7.3477081216
  N         1.7861513890        7.5287843337        5.8593474227
  H         1.2492791434        8.3168220208        5.4645387983
  H         1.3791219314        6.6508113266        5.4749621207
  H         2.7358030545        7.6135241741        5.4684804509
  H         1.3623935681        8.4900000403        7.6952680623
  H         2.8121183797        7.5053192880        7.7242384299
  H         1.2619488306        6.7169651887        7.7054329400
 Pb         5.3039564466        4.9666517178        4.3427808602
 Br         8.1151576878        5.2455989820        5.1298681161
 Br         4.4862422476        7.5484473206        3.3510914638
 Br         3.8042922049        5.6958094980        6.5813943906
  C         6.5979659191        7.0894267340        7.1869717638
  N         6.5390773361        7.9170964362        5.9721152325
  H         6.4063019193        8.9064304056        6.3041686644
  H         5.7913661951        7.5477196837        5.3380277674
  H         7.4313101231        7.8777718992        5.4482102771
  H         5.8900435376        7.5615711060        7.8712685568
  H         7.6018922621        7.1452551314        7.5927404023
  H         6.4238943387        6.0660669281        6.7960340023
      96
 i =      156, E =      -806.3493453506
 Pb        -0.3926957072       -0.1277927427       -0.2548968605
 Br         2.4781028290        0.1251512985        0.5719495856
 Br         0.4548810297        2.4146842570        0.7903413448
 Br        -1.7927232098       -0.9238294544        2.0365389204
  C         3.9668291931        1.9281488766        2.6339484173
  N         4.0700652637        2.7598453067        1.4224150679
  H         4.2114840754        3.7452497715        1.7610843279
  H         3.1978793978        2.7257150107        0.8657330711
  H         4.8369827231        2.3851493679        0.8144115523
  H         2.9478897285        1.9792521171        3.0054909506
  H         4.6503125248        2.4040060320        3.3425857279
  H         4.1520535727        0.9023429515        2.2503812530
 Pb         5.2867091228       -0.1802456035       -0.2129537336
 Br         8.0440153255       -0.5223986038       -1.0719453848
 Br         6.1078801575        2.4014129181       -1.2094523510
 Br         6.7678986507        0.5546700787        2.0383079012
  C         8.8128322395        2.4224745389        2.7233239266
  N         8.7688804130        2.3733855904        1.2350969911
  H         9.3704923649        3.1043790726        0.8176660319
  H         7.8198327024        2.5571492697        0.8792460826
  H         9.0874331849        1.4646804736        0.8484295024
  H         7.8142354989        2.3825226492        3.1395833220
  H         9.2777449081        3.3350852870        3.0477963959
  H         9.3523242935        1.5626587623        3.0665607966
 Pb        -0.3450999912        4.9711250662       -0.2041560436
 Br         2.4691812587        5.2313061516        0.5826856782
 Br        -1.1490414116        7.5529213027       -1.2082866093
 Br        -1.8244247686        5.7009055063        2.0440284991
  C         0.9582026830        7.0855699887        2.6426891409
  N         0.9274832815        7.9131138893        1.4232841857
  H         0.7847422975        8.9024740843        1.7497092956
  H         0.1928462765        7.5433221138        0.7721068215
  H         1.8349835523        7.8727518950        0.9241029444
  H         0.2476445671        7.5653565813        3.3199200284
  H         1.9574994647        7.1319414069        3.0622694435
  H         0.7752064113        6.0626554253        2.2546367430
 Pb         5.3312582697        5.0120629494       -0.2716572959
 Br         8.1994458444        4.6571641172       -1.0668408119
 Br         4.4834239921        7.5572310268        0.7776734384
 Br         6.7314287147        4.2467102503        2.0385446085
  C         7.4324042634        7.5641527000        2.7379154177
  N         7.4598013667        7.5184408958        1.2472998981
  H         7.0343252113        8.3630140358        0.8257103380
  H         6.9618868025        6.6914256642        0.8607766369
  H         8.4236875992        7.4651387819        0.8883244355
  H         6.9641419933        8.4708639917        3.0721184516
  H         8.4369647689        7.5287671124        3.1408663683
  H         6.9045740659        6.7012336965        3.0913144334
 Pb        -0.3801298860       -0.1789718421        4.3347927994
 Br         2.3782305610       -0.5243112327        3.4906710127
 Br         0.4489143267        2.4037044027        3.3522107355
 Br         1.1029036196        0.5636504160        6.5825879229
  C         3.1707827145        2.4043565656        7.2690622876
  N         3.1178216067        2.3699849223        5.7831790020
  H         3.7458615294        3.0868915432        5.3719895719
  H         2.1766443830        2.5901909756        5.4296743203
  H         3.4066144695        1.4576381615        5.3850921716
  H         2.1765031606        2.3365907092        7.6902514784
  H         3.6179681844        3.3247638095        7.5983089612
  H         3.7328857797        1.5547012941        7.6015176781
 Pb         5.2450426330       -0.1300475471        4.2948933112
 Br         8.1138668058        0.1207386645        5.1207294023
 Br         6.1041310955        2.4115264389        5.3323250450
 Br         3.8530933081       -0.9123431722        6.5985230179
  C         9.6188600202        1.9345261083        7.1958504328
  N         9.7022011183        2.7676127142        5.9829267710
  H         9.8593057591        3.7473317923        6.3246984705
  H         8.8152264282        2.7531507099        5.4543311081
  H        10.4479081082        2.3904388439        5.3525803242
  H         8.6067004353        1.9922831101        7.5866728336
  H        10.3150866465        2.4070237017        7.8953432431
  H         9.7979722226        0.9102650184        6.8087662328
 Pb        -0.3109191561        5.0121135091        4.3018393296
 Br         2.5509308897        4.6395970940        3.4872084138
 Br        -1.1765549388        7.5579623368        5.3274430538
 Br         1.0800997814        4.2314948245        6.6075847684
  C         1.8026293735        7.5701188986        7.3466762401
  N         1.7922959243        7.5254805730        5.8582396131
  H         1.2476598548        8.3160398802        5.4597632287
  H         1.3777006620        6.6579309201        5.4751136557
  H         2.7414195163        7.6097821539        5.4664016112
  H         1.3642300989        8.4890893369        7.6916884121
  H         2.8156484490        7.5098792937        7.7239037088
  H         1.2632563037        6.7163651406        7.7098756089
 Pb         5.3047290642        4.9676133986        4.3433089287
 Br         8.1163231012        5.2460412064        5.1296691277
 Br         4.4873360963        7.5494954306        3.3502647172
 Br         3.8059368307        5.6940304024        6.5824410044
  C         6.5959844163        7.0870202423        7.1860878977
  N         6.5358114653        7.9175104441        5.9714909937
  H         6.4049937826        8.9072748262        6.3051912785
  H         5.7899134092        7.5466007840        5.3346575656
  H         7.4293284277        7.8758468550        5.4469887515
  H         5.8914468773        7.5617479876        7.8728507215
  H         7.6003440845        7.1425528504        7.5906784453
  H         6.4196943103        6.0630928976        6.7957358820
      96
 i =      157, E =      -806.3495104189
 Pb        -0.3944509156       -0.1270531464       -0.2547652486
 Br         2.4769013355        0.1255462897        0.5726459318
 Br         0.4542407416        2.4159208802        0.7901784435
 Br        -1.7944699979       -0.9234764909        2.0368874425
  C         3.9631222853        1.9299446185        2.6333649422
  N         4.0591129691        2.7612582655        1.4199864883
  H         4.2027232027        3.7460381706        1.7577297121
  H         3.1845630669        2.7279997940        0.8690479330
  H         4.8225376965        2.3871650847        0.8077191924
  H         2.9469978720        1.9817270313        3.0112400473
  H         4.6505642026        2.4061179076        3.3372277500
  H         4.1480631881        0.9043581897        2.2495100862
 Pb         5.2863982844       -0.1796471205       -0.2132809872
 Br         8.0426762756       -0.5198237137       -1.0727519077
 Br         6.1063949734        2.4022953830       -1.2088739463
 Br         6.7644055140        0.5563459055        2.0371505324
  C         8.8135853402        2.4233042767        2.7224305038
  N         8.7676170328        2.3746542584        1.2342145038
  H         9.3702531333        3.1066452000        0.8164513405
  H         7.8179045471        2.5598363155        0.8791214467
  H         9.0861442833        1.4661664379        0.8461088905
  H         7.8152211127        2.3786026562        3.1391351901
  H         9.2752062165        3.3378366792        3.0475143226
  H         9.3565435686        1.5655661867        3.0645311580
 Pb        -0.3461471020        4.9726270779       -0.2036508237
 Br         2.4679195496        5.2361426835        0.5833917878
 Br        -1.1524691254        7.5545260063       -1.2069294066
 Br        -1.8308913051        5.7018067209        2.0436731068
  C         0.9557155612        7.0869315314        2.6431175851
  N         0.9274200849        7.9140599750        1.4233454243
  H         0.7864781519        8.9038757636        1.7470272535
  H         0.1949936147        7.5444672393        0.7693074491
  H         1.8366596070        7.8715171101        0.9271751009
  H         0.2436918178        7.5670042008        3.3175827001
  H         1.9537836326        7.1333532129        3.0640735385
  H         0.7721354701        6.0643340131        2.2541252236
 Pb         5.3302045458        5.0135066840       -0.2719703952
 Br         8.1984913626        4.6560357477       -1.0677487400
 Br         4.4830331662        7.5588993115        0.7776853174
 Br         6.7291323175        4.2440759354        2.0380666491
  C         7.4298798995        7.5664920256        2.7368438907
  N         7.4585337170        7.5199683177        1.2462678604
  H         7.0201153090        8.3592752197        0.8248719165
  H         6.9705342152        6.6879524145        0.8593465470
  H         8.4241260238        7.4829732348        0.8871547948
  H         6.9633054645        8.4753856375        3.0706716907
  H         8.4336318737        7.5295974158        3.1404224544
  H         6.8994701066        6.7045474776        3.0892848054
 Pb        -0.3819572696       -0.1776123557        4.3352405148
 Br         2.3754079460       -0.5250620050        3.4891714078
 Br         0.4479119576        2.4052534918        3.3531219207
 Br         1.1029901138        0.5644763084        6.5817831138
  C         3.1700666580        2.4069542606        7.2674444101
  N         3.1173965200        2.3696275468        5.7816533801
  H         3.7478578827        3.0840315158        5.3701871305
  H         2.1762047141        2.5952939368        5.4280169586
  H         3.4021055393        1.4556350765        5.3830676057
  H         2.1752905990        2.3370142659        7.6883313804
  H         3.6168730516        3.3268518597        7.5946600036
  H         3.7340638653        1.5585744691        7.6001121816
 Pb         5.2435314663       -0.1288358726        4.2941499339
 Br         8.1118196336        0.1243220111        5.1198939037
 Br         6.1027374762        2.4129714226        5.3306457586
 Br         3.8517021959       -0.9138423961        6.5971958595
  C         9.6204361863        1.9376774052        7.1944986604
  N         9.7008277651        2.7711638473        5.9820929163
  H         9.8665542455        3.7495324246        6.3235701048
  H         8.8073862235        2.7656004810        5.4621474820
  H        10.4366211617        2.3876710162        5.3426474124
  H         8.6094064235        1.9971283167        7.5895136925
  H        10.3214991647        2.4094138328        7.8902533319
  H         9.7974988777        0.9149578930        6.8054124521
 Pb        -0.3123938270        5.0145258083        4.3011930010
 Br         2.5491632100        4.6412083302        3.4858673917
 Br        -1.1793606978        7.5603700693        5.3264928389
 Br         1.0815380051        4.2350920462        6.6063988313
  C         1.7987983929        7.5724180377        7.3466101906
  N         1.7867980589        7.5294037095        5.8591809292
  H         1.2339838692        8.3125387195        5.4638253675
  H         1.3854286543        6.6515601928        5.4737980351
  H         2.7357462161        7.6292768487        5.4682128340
  H         1.3645513572        8.4948146156        7.6916720138
  H         2.8101571604        7.5073198305        7.7252135894
  H         1.2555759416        6.7212789153        7.7099166427
 Pb         5.3023473309        4.9695456837        4.3428570330
 Br         8.1148822839        5.2486835995        5.1300420417
 Br         4.4852601827        7.5517836513        3.3505342953
 Br         3.8043626560        5.6979318578        6.5811727670
  C         6.5963921797        7.0886590225        7.1852265075
  N         6.5374606597        7.9187248620        5.9703817474
  H         6.4055506884        8.9069774150        6.3029167493
  H         5.7944489567        7.5491835912        5.3310070829
  H         7.4315668318        7.8795740046        5.4488940849
  H         5.8893446261        7.5620838809        7.8703133504
  H         7.6002572249        7.1454465481        7.5923479350
  H         6.4219348968        6.0641892238        6.7935903054
      96
 i =      158, E =      -806.3496453311
 Pb        -0.3988374768       -0.1256271015       -0.2578188907
 Br         2.4734949409        0.1269623230        0.5734325625
 Br         0.4531817226        2.4173395718        0.7884230232
 Br        -1.7967071361       -0.9213134867        2.0346674332
  C         3.9613319609        1.9327031324        2.6354729867
  N         4.0451532513        2.7646863456        1.4212319155
  H         4.1907825060        3.7487440775        1.7554142107
  H         3.1640857900        2.7353829807        0.8787167385
  H         4.8006263567        2.3899361662        0.7987396750
  H         2.9486729146        1.9847577299        3.0216904176
  H         4.6565546796        2.4116987165        3.3298085532
  H         4.1465370591        0.9079981992        2.2500589223
 Pb         5.2826438855       -0.1791544663       -0.2139051260
 Br         8.0393940479       -0.5180990363       -1.0758342694
 Br         6.1033612578        2.4030857104       -1.2084324623
 Br         6.7638463262        0.5603559139        2.0353316060
  C         8.8146601483        2.4237801238        2.7212431861
  N         8.7667528688        2.3752544361        1.2336168537
  H         9.3720052243        3.1085970790        0.8168313501
  H         7.8163512960        2.5640239658        0.8803218403
  H         9.0858779509        1.4691789735        0.8437025590
  H         7.8164355675        2.3729908554        3.1384168382
  H         9.2718379076        3.3407385240        3.0478000487
  H         9.3623894455        1.5680382743        3.0628165555
 Pb        -0.3509900157        4.9738342558       -0.2030666563
 Br         2.4640033300        5.2410916013        0.5827432026
 Br        -1.1587205638        7.5556930137       -1.2054881633
 Br        -1.8378555453        5.7030207814        2.0411915305
  C         0.9502856558        7.0891819679        2.6430822560
  N         0.9280456141        7.9149129300        1.4222429232
  H         0.7878687217        8.9057411106        1.7396365703
  H         0.1999273779        7.5433621118        0.7639876568
  H         1.8408071177        7.8683910310        0.9324577943
  H         0.2390564472        7.5724229016        3.3151907627
  H         1.9477361260        7.1327169305        3.0655993851
  H         0.7642871244        6.0666293180        2.2538706502
 Pb         5.3285327782        5.0146608453       -0.2716828956
 Br         8.1966814784        4.6521900296       -1.0673144360
 Br         4.4814580273        7.5606327994        0.7770416160
 Br         6.7241969871        4.2411509042        2.0373503005
  C         7.4270825225        7.5728266003        2.7329618786
  N         7.4548256266        7.5235465605        1.2424256964
  H         6.9999144230        8.3525017744        0.8232659446
  H         6.9825072666        6.6799794644        0.8582233037
  H         8.4226341093        7.5110760790        0.8815922713
  H         6.9653821624        8.4860844272        3.0667843419
  H         8.4310041300        7.5311578508        3.1378000819
  H         6.8935081867        6.7145201579        3.0877712392
 Pb        -0.3834388781       -0.1744177750        4.3332975110
 Br         2.3714133036       -0.5245313240        3.4879440325
 Br         0.4464548103        2.4091858289        3.3522228550
 Br         1.1049321805        0.5665512059        6.5769976853
  C         3.1688659377        2.4111954680        7.2629779974
  N         3.1170980120        2.3716239434        5.7773811054
  H         3.7509911800        3.0821861454        5.3682770907
  H         2.1749454862        2.6047932924        5.4254669820
  H         3.3976133823        1.4560383516        5.3797214782
  H         2.1737084425        2.3397194914        7.6842311053
  H         3.6127304319        3.3346258680        7.5906320435
  H         3.7326127317        1.5646280092        7.5982256609
 Pb         5.2406562403       -0.1282302706        4.2922052026
 Br         8.1091193097        0.1258776058        5.1182127326
 Br         6.1018307175        2.4147036596        5.3286006471
 Br         3.8505293990       -0.9138681082        6.5941361698
  C         9.6228826859        1.9371368043        7.1877957819
  N         9.6937922931        2.7738534544        5.9760903326
  H         9.8675213548        3.7516719714        6.3205696377
  H         8.7914271074        2.7776357034        5.4672458413
  H        10.4192155533        2.3874582836        5.3256863403
  H         8.6158162715        1.9950732496        7.5892347007
  H        10.3275177346        2.4084184760        7.8801338963
  H         9.8028264930        0.9166305814        6.7953716193
 Pb        -0.3172252451        5.0197403617        4.2974927216
 Br         2.5458337405        4.6436042862        3.4856529724
 Br        -1.1831886807        7.5648911589        5.3245789014
 Br         1.0798281351        4.2372133197        6.6021835305
  C         1.7939046948        7.5773279630        7.3480672088
  N         1.7822042872        7.5315969194        5.8603094900
  H         1.2134148092        8.3029645372        5.4683480906
  H         1.3973275768        6.6486665771        5.4721501561
  H         2.7288181185        7.6571039041        5.4684011684
  H         1.3634348627        8.4999301057        7.6915414402
  H         2.8055996477        7.5051287628        7.7271809457
  H         1.2468056897        6.7304972356        7.7087744033
 Pb         5.3011072193        4.9723635055        4.3407965273
 Br         8.1127818823        5.2554099766        5.1255952551
 Br         4.4818691916        7.5545138616        3.3490708505
 Br         3.8017995332        5.7039516529        6.5780921440
  C         6.5949593447        7.0881947923        7.1826996254
  N         6.5390452161        7.9188384769        5.9679618630
  H         6.3985402062        8.9057896447        6.3030963378
  H         5.7988516278        7.5470232889        5.3265645103
  H         7.4351106453        7.8859236556        5.4495197914
  H         5.8853294135        7.5600207096        7.8661850574
  H         7.5981951420        7.1458799354        7.5920821874
  H         6.4237154259        6.0634140616        6.7912777888
      96
 i =      159, E =      -806.3497396854
 Pb        -0.3994972969       -0.1259619698       -0.2593392562
 Br         2.4722487795        0.1295166519        0.5745481391
 Br         0.4512193231        2.4171562196        0.7870225535
 Br        -1.7966938346       -0.9214231065        2.0344883327
  C         3.9639628453        1.9335720196        2.6360373857
  N         4.0480795236        2.7662706699        1.4213307267
  H         4.1880314773        3.7504584331        1.7583081398
  H         3.1628572369        2.7366508602        0.8837955243
  H         4.8007080157        2.3929693261        0.7964223401
  H         2.9522097885        1.9845356687        3.0247934030
  H         4.6594127211        2.4119171264        3.3298430061
  H         4.1480053074        0.9095875154        2.2491732939
 Pb         5.2809623333       -0.1776895914       -0.2132244825
 Br         8.0377185340       -0.5186460491       -1.0766840165
 Br         6.1027504792        2.4044729907       -1.2058627340
 Br         6.7625644900        0.5614233563        2.0343771383
  C         8.8142547615        2.4224389835        2.7199078725
  N         8.7672763636        2.3745976299        1.2327547930
  H         9.3725270907        3.1080790856        0.8168635492
  H         7.8181415119        2.5637771466        0.8786962371
  H         9.0846512585        1.4680523125        0.8418373760
  H         7.8162431889        2.3685990505        3.1366081772
  H         9.2698423779        3.3399531719        3.0470075988
  H         9.3645775865        1.5689037900        3.0617838484
 Pb        -0.3530113755        4.9744003819       -0.2019167405
 Br         2.4611149030        5.2431016301        0.5842400631
 Br        -1.1599501735        7.5557885124       -1.2050179159
 Br        -1.8424672346        5.7037848124        2.0416555408
  C         0.9464096570        7.0906326582        2.6426362821
  N         0.9268499777        7.9148019148        1.4211191253
  H         0.7848018466        8.9058851248        1.7381538385
  H         0.1996148485        7.5426315032        0.7625188709
  H         1.8401792057        7.8689711617        0.9330084690
  H         0.2358605679        7.5744897216        3.3147095723
  H         1.9439976223        7.1307285396        3.0649477298
  H         0.7593823772        6.0686121488        2.2528997005
 Pb         5.3266547466        5.0152097996       -0.2688708676
 Br         8.1955196790        4.6512341329       -1.0671298051
 Br         4.4785341846        7.5618263709        0.7769519762
 Br         6.7257389269        4.2408457663        2.0379170104
  C         7.4251373267        7.5756241683        2.7317056556
  N         7.4536238415        7.5244341416        1.2416326408
  H         6.9916805657        8.3504571873        0.8211031884
  H         6.9856601392        6.6805425668        0.8575032934
  H         8.4196547766        7.5183384853        0.8793276675
  H         6.9635845568        8.4893934565        3.0628924424
  H         8.4282829707        7.5345974122        3.1368816452
  H         6.8886936595        6.7182529063        3.0869054754
 Pb        -0.3832933977       -0.1754320587        4.3333785819
 Br         2.3715742628       -0.5251483301        3.4870194631
 Br         0.4466315619        2.4080615377        3.3510638403
 Br         1.1066532325        0.5661664778        6.5758366211
  C         3.1690897177        2.4137955174        7.2622427274
  N         3.1185735270        2.3733631998        5.7767167914
  H         3.7523902760        3.0830535401        5.3671479097
  H         2.1771675403        2.6055885606        5.4244674299
  H         3.3987526771        1.4571585918        5.3799813102
  H         2.1737876154        2.3416568506        7.6829160232
  H         3.6122163460        3.3367603514        7.5901037404
  H         3.7331815010        1.5678084018        7.5978495537
 Pb         5.2409023835       -0.1273022762        4.2911043810
 Br         8.1087949350        0.1233601677        5.1161894496
 Br         6.1026354270        2.4153927068        5.3277745532
 Br         3.8482487351       -0.9132098226        6.5924416979
  C         9.6226020881        1.9351361611        7.1862591111
  N         9.6948556524        2.7715450098        5.9733214584
  H         9.8654529414        3.7506407634        6.3136605272
  H         8.7926903818        2.7714620373        5.4642484092
  H        10.4193412440        2.3842439555        5.3234132971
  H         8.6158474931        1.9936623570        7.5866491842
  H        10.3271451850        2.4081776039        7.8771855011
  H         9.8037145664        0.9150175429        6.7916881229
 Pb        -0.3170720133        5.0190155703        4.2955271429
 Br         2.5454162476        4.6437423619        3.4845695001
 Br        -1.1825113290        7.5642747589        5.3234391859
 Br         1.0770085300        4.2382745776        6.6012418545
  C         1.7937600880        7.5778595920        7.3464823051
  N         1.7828230079        7.5320917753        5.8597370316
  H         1.2097710918        8.3006155009        5.4676780682
  H         1.4014935937        6.6450801363        5.4713513203
  H         2.7273655010        7.6602836892        5.4685070777
  H         1.3656015211        8.5031838095        7.6890219493
  H         2.8052591092        7.5047007503        7.7267793153
  H         1.2443291240        6.7332344861        7.7100033867
 Pb         5.3004901999        4.9729051518        4.3402592093
 Br         8.1130160981        5.2564974420        5.1249396953
 Br         4.4801362866        7.5549915978        3.3484026147
 Br         3.8011431256        5.7032207158        6.5773105196
  C         6.5918251371        7.0867410429        7.1821285748
  N         6.5353450784        7.9174465151        5.9670350729
  H         6.3961899313        8.9036728270        6.3010734131
  H         5.7962955942        7.5471940380        5.3241348335
  H         7.4323490936        7.8837464801        5.4497362121
  H         5.8834631028        7.5600684895        7.8655279232
  H         7.5957818779        7.1432759413        7.5896708703
  H         6.4177265606        6.0623458869        6.7904611316
      96
 i =      160, E =      -806.3498154611
 Pb        -0.4003585368       -0.1261613861       -0.2599734952
 Br         2.4707054507        0.1319132970        0.5743052422
 Br         0.4479690439        2.4168685723        0.7868747098
 Br        -1.7959961269       -0.9224695115        2.0352436824
  C         3.9677118376        1.9348055280        2.6378149327
  N         4.0484075663        2.7674175926        1.4223509391
  H         4.1878419529        3.7520465549        1.7619702034
  H         3.1591761751        2.7351475178        0.8925660078
  H         4.7967134906        2.3949456857        0.7927129190
  H         2.9560068638        1.9870266652        3.0281799414
  H         4.6624096428        2.4126221534        3.3329003242
  H         4.1493130044        0.9112362342        2.2490727450
 Pb         5.2791257747       -0.1757857354       -0.2119477381
 Br         8.0360020810       -0.5183437082       -1.0749449398
 Br         6.1031388166        2.4068612121       -1.2028189419
 Br         6.7601050668        0.5630350806        2.0338839251
  C         8.8130930925        2.4208515044        2.7190530608
  N         8.7691041660        2.3746626776        1.2318418682
  H         9.3737145592        3.1077323047        0.8178541850
  H         7.8206070627        2.5657463214        0.8761212771
  H         9.0831175041        1.4666829717        0.8395675001
  H         7.8147156179        2.3637437630        3.1341941909
  H         9.2670285207        3.3377122147        3.0475598900
  H         9.3654497509        1.5691677453        3.0605493293
 Pb        -0.3554099470        4.9745454941       -0.2003160819
 Br         2.4576667313        5.2446591372        0.5863409107
 Br        -1.1602904185        7.5559516948       -1.2049841563
 Br        -1.8460057706        5.7038855040        2.0427167779
  C         0.9437214994        7.0918566463        2.6425061721
  N         0.9257599702        7.9159978791        1.4208398707
  H         0.7828896655        8.9074916283        1.7381959159
  H         0.1983619514        7.5447865656        0.7623840578
  H         1.8378236910        7.8716779361        0.9328890830
  H         0.2315878035        7.5760241981        3.3125941591
  H         1.9391982672        7.1303591031        3.0673023008
  H         0.7552796376        6.0703546743        2.2516066335
 Pb         5.3241637060        5.0168601588       -0.2656156726
 Br         8.1942392605        4.6511872974       -1.0677198339
 Br         4.4748099337        7.5634324072        0.7782320240
 Br         6.7268817033        4.2414218129        2.0394161427
  C         7.4210887817        7.5789347643        2.7305595952
  N         7.4509173079        7.5244827110        1.2410724604
  H         6.9806344247        8.3449123809        0.8200872821
  H         6.9922706838        6.6739246077        0.8576785672
  H         8.4159877574        7.5282563958        0.8790546896
  H         6.9605767599        8.4930523952        3.0577906860
  H         8.4231893951        7.5373710035        3.1367360003
  H         6.8836598001        6.7236210199        3.0864971123
 Pb        -0.3832055484       -0.1763173864        4.3345902820
 Br         2.3720237344       -0.5248324889        3.4863881175
 Br         0.4464207744        2.4065455687        3.3504631179
 Br         1.1079466289        0.5658617163        6.5764757483
  C         3.1679684512        2.4162518729        7.2643979259
  N         3.1187591921        2.3751111842        5.7789004409
  H         3.7541113777        3.0838740291        5.3673059406
  H         2.1786909106        2.6070195156        5.4244850295
  H         3.3981186300        1.4587350949        5.3831871492
  H         2.1726141916        2.3446320877        7.6835698828
  H         3.6110992525        3.3377461193        7.5921061878
  H         3.7334637096        1.5701995635        7.6001281989
 Pb         5.2403189665       -0.1254270182        4.2910580983
 Br         8.1082980965        0.1203780263        5.1151362284
 Br         6.1040757707        2.4165657807        5.3291111757
 Br         3.8465783411       -0.9114680621        6.5920370832
  C         9.6251485285        1.9345513829        7.1852777974
  N         9.6957740054        2.7688046094        5.9695519594
  H         9.8626401903        3.7495614827        6.3045695945
  H         8.7938355936        2.7620019867        5.4617034520
  H        10.4192757369        2.3803761181        5.3201177632
  H         8.6175222122        1.9925408670        7.5862888278
  H        10.3309144690        2.4090626288        7.8737288273
  H         9.8053372813        0.9134794645        6.7899353798
 Pb        -0.3170872082        5.0180443202        4.2936107658
 Br         2.5454493746        4.6440546975        3.4842219506
 Br        -1.1828954825        7.5629388100        5.3230350599
 Br         1.0736303707        4.2381705320        6.6016523261
  C         1.7948780369        7.5784314430        7.3461348191
  N         1.7820491624        7.5306575190        5.8593665294
  H         1.2034176698        8.2947712782        5.4690290253
  H         1.4053433977        6.6436575154        5.4717610470
  H         2.7263492579        7.6694816896        5.4684979442
  H         1.3701294337        8.5066025864        7.6881543648
  H         2.8061512471        7.5050090037        7.7264164402
  H         1.2422765785        6.7368265212        7.7125963747
 Pb         5.3004918339        4.9734161624        4.3402377496
 Br         8.1137413992        5.2574298882        5.1252844292
 Br         4.4782783426        7.5556320335        3.3487000821
 Br         3.8003273906        5.7028283747        6.5776420629
  C         6.5882891257        7.0860667943        7.1816148886
  N         6.5291718069        7.9178658731        5.9670095795
  H         6.3908554321        8.9036982692        6.3010645815
  H         5.7916145628        7.5474529461        5.3220156275
  H         7.4279949081        7.8827361523        5.4529755038
  H         5.8816324581        7.5596534689        7.8671657533
  H         7.5926803702        7.1423195866        7.5885325847
  H         6.4120998487        6.0615743032        6.7902546926
      96
 i =      161, E =      -806.3498697655
 Pb        -0.4012814687       -0.1262639990       -0.2613294734
 Br         2.4695888828        0.1324529061        0.5739390121
 Br         0.4464554143        2.4157966612        0.7875641638
 Br        -1.7948499743       -0.9231612166        2.0353203514
  C         3.9692894431        1.9359448393        2.6395932745
  N         4.0488253061        2.7676693277        1.4241614476
  H         4.1890843871        3.7529844754        1.7624100700
  H         3.1580461763        2.7330639895        0.8979492944
  H         4.7944766735        2.3955569588        0.7910168555
  H         2.9578161955        1.9909203489        3.0292217854
  H         4.6645516819        2.4144637950        3.3350049426
  H         4.1510342054        0.9124674516        2.2500897768
 Pb         5.2778559107       -0.1754923201       -0.2118400288
 Br         8.0357125083       -0.5183008265       -1.0740671013
 Br         6.1024781013        2.4071346806       -1.2022231261
 Br         6.7600077847        0.5633508371        2.0338565397
  C         8.8126671998        2.4188871804        2.7188144995
  N         8.7692279533        2.3737086257        1.2317058365
  H         9.3751357846        3.1062392683        0.8190781885
  H         7.8210397704        2.5650315516        0.8750774672
  H         9.0829064322        1.4657716521        0.8400413281
  H         7.8151514457        2.3619160563        3.1338691001
  H         9.2650567526        3.3368191321        3.0485157149
  H         9.3656756678        1.5681595349        3.0608404273
 Pb        -0.3574071773        4.9738978486       -0.1992591140
 Br         2.4560389154        5.2435868707        0.5860364724
 Br        -1.1606844574        7.5550241438       -1.2052103262
 Br        -1.8470802772        5.7053043568        2.0435566012
  C         0.9436022507        7.0914871165        2.6422728876
  N         0.9255198135        7.9157874067        1.4208542744
  H         0.7819394313        8.9069197252        1.7379746993
  H         0.1989110315        7.5437184577        0.7626385161
  H         1.8374494562        7.8732423403        0.9324186383
  H         0.2306518366        7.5750733750        3.3113073740
  H         1.9376718701        7.1308542037        3.0696880979
  H         0.7555658031        6.0702442458        2.2506779192
 Pb         5.3235684892        5.0165656522       -0.2640990248
 Br         8.1938296291        4.6501961629       -1.0665484842
 Br         4.4743574160        7.5624401374        0.7787274326
 Br         6.7274829867        4.2413021795        2.0401928208
  C         7.4208673837        7.5802825785        2.7305579763
  N         7.4514094751        7.5227309653        1.2406046185
  H         6.9734839336        8.3390476054        0.8182351076
  H         6.9982744167        6.6698771062        0.8591216939
  H         8.4167787174        7.5347141916        0.8786365757
  H         6.9616193625        8.4961159610        3.0553127279
  H         8.4230746646        7.5383647484        3.1370884582
  H         6.8812419998        6.7263513078        3.0888614038
 Pb        -0.3825479237       -0.1768648135        4.3354414443
 Br         2.3730532304       -0.5232399489        3.4871278649
 Br         0.4459802063        2.4056566269        3.3501746202
 Br         1.1079261793        0.5662855680        6.5772587830
  C         3.1673229552        2.4179303289        7.2669502337
  N         3.1184492999        2.3773523352        5.7811615647
  H         3.7534968762        3.0852795530        5.3692576147
  H         2.1788121166        2.6080145300        5.4266084107
  H         3.3983741354        1.4607622046        5.3868764602
  H         2.1715052815        2.3464066256        7.6857568211
  H         3.6089294220        3.3408480653        7.5964153337
  H         3.7323190878        1.5718736890        7.6033063231
 Pb         5.2404685571       -0.1252696442        4.2909265310
 Br         8.1094193754        0.1172363141        5.1153917027
 Br         6.1054829250        2.4158966434        5.3308644388
 Br         3.8476733082       -0.9108810233        6.5923123281
  C         9.6260319737        1.9343191717        7.1850966049
  N         9.6954251432        2.7666470690        5.9685848444
  H         9.8586983905        3.7487611254        6.3018565229
  H         8.7946224064        2.7547774108        5.4596883728
  H        10.4209180547        2.3800710961        5.3202393719
  H         8.6191532595        1.9917237842        7.5848030529
  H        10.3309300691        2.4086299002        7.8738266871
  H         9.8043155557        0.9123936909        6.7923276548
 Pb        -0.3181079906        5.0172099732        4.2930073510
 Br         2.5448242371        4.6439811335        3.4849010189
 Br        -1.1831585788        7.5614064073        5.3238677839
 Br         1.0689852149        4.2362417454        6.6029301725
  C         1.7962227189        7.5777638809        7.3476263919
  N         1.7840980686        7.5302450169        5.8611372454
  H         1.1971754729        8.2914849737        5.4685269600
  H         1.4115686511        6.6401194657        5.4746363610
  H         2.7248851628        7.6717987039        5.4689257718
  H         1.3722115256        8.5051987341        7.6887948382
  H         2.8079346177        7.5053655286        7.7270068717
  H         1.2421741642        6.7375742176        7.7155652714
 Pb         5.3005754081        4.9724355845        4.3405336285
 Br         8.1140797005        5.2564647226        5.1244934849
 Br         4.4777773893        7.5541920676        3.3492552969
 Br         3.8006677912        5.7017178538        6.5783592312
  C         6.5879294264        7.0847132948        7.1828291972
  N         6.5267974728        7.9165938694        5.9683747069
  H         6.3870616440        8.9026383729        6.3029731882
  H         5.7890263466        7.5443433817        5.3231180303
  H         7.4252726634        7.8807788991        5.4542556117
  H         5.8829753407        7.5588647537        7.8700846294
  H         7.5926911698        7.1401858718        7.5877386679
  H         6.4100034980        6.0608341899        6.7926296300
      96
 i =      162, E =      -806.3499400236
 Pb        -0.4028154056       -0.1260566919       -0.2623236082
 Br         2.4684113661        0.1326444866        0.5740332992
 Br         0.4447738618        2.4150553508        0.7879277283
 Br        -1.7938929125       -0.9232973663        2.0350812850
  C         3.9717819144        1.9367836380        2.6412794592
  N         4.0487738132        2.7667250105        1.4256218383
  H         4.1896715641        3.7526673216        1.7601427743
  H         3.1555507561        2.7328672783        0.9026065290
  H         4.7917620240        2.3949766488        0.7886097849
  H         2.9603987071        1.9928572153        3.0315852859
  H         4.6691669923        2.4153631234        3.3352657990
  H         4.1521503017        0.9129703449        2.2512280678
 Pb         5.2766078911       -0.1751023672       -0.2114000391
 Br         8.0352790228       -0.5172747723       -1.0731882004
 Br         6.1013338135        2.4074792440       -1.2013352920
 Br         6.7613161587        0.5625093649        2.0340089102
  C         8.8124217213        2.4173299289        2.7186701042
  N         8.7690849443        2.3731021445        1.2315726854
  H         9.3768298010        3.1047352070        0.8198154321
  H         7.8214710770        2.5648118886        0.8740475985
  H         9.0826187283        1.4658168637        0.8404345269
  H         7.8147721100        2.3579179017        3.1341078090
  H         9.2626396122        3.3368589833        3.0487531054
  H         9.3680958658        1.5674050644        3.0601251427
 Pb        -0.3598832996        4.9740517491       -0.1979905560
 Br         2.4548615423        5.2425151892        0.5856372838
 Br        -1.1620513005        7.5549139847       -1.2052143338
 Br        -1.8485749435        5.7073176293        2.0439732155
  C         0.9416952008        7.0916477312        2.6415417997
  N         0.9263089788        7.9163705482        1.4204321926
  H         0.7810840846        8.9069067413        1.7387103766
  H         0.2003013082        7.5440174836        0.7620779791
  H         1.8395213551        7.8754522495        0.9322868595
  H         0.2286467240        7.5755928730        3.3100507081
  H         1.9357304784        7.1293184986        3.0713076102
  H         0.7541333806        6.0704346768        2.2493205493
 Pb         5.3234638603        5.0173271248       -0.2631459072
 Br         8.1935610803        4.6503544168       -1.0652963002
 Br         4.4735109976        7.5622668521        0.7796207356
 Br         6.7275854872        4.2426820520        2.0403852039
  C         7.4191858920        7.5831017583        2.7305669044
  N         7.4515832610        7.5235800243        1.2406090488
  H         6.9630088909        8.3337781845        0.8164065606
  H         7.0085984278        6.6645124191        0.8603156085
  H         8.4171222390        7.5476866233        0.8788975982
  H         6.9614704385        8.5002973872        3.0527011072
  H         8.4216239795        7.5403782906        3.1377202543
  H         6.8779541984        6.7306784781        3.0907453738
 Pb        -0.3818347245       -0.1775187305        4.3360643995
 Br         2.3738900323       -0.5215774340        3.4885186887
 Br         0.4450164767        2.4050320864        3.3498051930
 Br         1.1081007978        0.5669691321        6.5775353089
  C         3.1661085004        2.4194148381        7.2688897558
  N         3.1188295645        2.3785095961        5.7824994337
  H         3.7558723983        3.0850765327        5.3705341717
  H         2.1789814209        2.6111633494        5.4278602958
  H         3.3980246233        1.4611457578        5.3896182493
  H         2.1700330788        2.3474009009        7.6872224629
  H         3.6056690369        3.3439758415        7.5995915966
  H         3.7315435955        1.5740276141        7.6058276632
 Pb         5.2404021541       -0.1246417141        4.2906076152
 Br         8.1107408055        0.1154720183        5.1158654935
 Br         6.1066571909        2.4155998295        5.3311090040
 Br         3.8469255348       -0.9093861807        6.5922760635
  C         9.6272591118        1.9349125677        7.1841713654
  N         9.6961256567        2.7665287030        5.9686894016
  H         9.8569336666        3.7496585601        6.3013582892
  H         8.7952680819        2.7521743071        5.4585460802
  H        10.4235455416        2.3812471662        5.3201811164
  H         8.6203549799        1.9898399039        7.5824185309
  H        10.3305621183        2.4095869726        7.8736323627
  H         9.8063006122        0.9112740904        6.7936021548
 Pb        -0.3200487766        5.0171194852        4.2916656122
 Br         2.5435943833        4.6436269598        3.4851604252
 Br        -1.1844123473        7.5602822130        5.3240178317
 Br         1.0640322548        4.2351521248        6.6031922908
  C         1.7962009377        7.5772922059        7.3485804211
  N         1.7826246342        7.5280045954        5.8614613472
  H         1.1902291112        8.2838659213        5.4699976440
  H         1.4174949088        6.6360202906        5.4763516117
  H         2.7225603061        7.6804884136        5.4682497751
  H         1.3746395313        8.5060919497        7.6892385442
  H         2.8091420008        7.5037397831        7.7265913838
  H         1.2412947997        6.7389270048        7.7169401128
 Pb         5.2999372596        4.9720600694        4.3399024304
 Br         8.1132055043        5.2558726086        5.1226409090
 Br         4.4758261315        7.5538099306        3.3495029256
 Br         3.8012062626        5.7008734481        6.5781499774
  C         6.5869812458        7.0852486455        7.1838976080
  N         6.5239145341        7.9158984156        5.9691240650
  H         6.3833020018        8.9019400784        6.3029176955
  H         5.7854261277        7.5424208071        5.3248291658
  H         7.4214189847        7.8811821262        5.4538441517
  H         5.8833025530        7.5602136295        7.8721857498
  H         7.5923168516        7.1408549417        7.5859490247
  H         6.4091333055        6.0617612082        6.7942942978
      96
 i =      163, E =      -806.3500220768
 Pb        -0.4040594299       -0.1259579949       -0.2628159575
 Br         2.4672537891        0.1330933073        0.5733749486
 Br         0.4425756015        2.4144245092        0.7884770766
 Br        -1.7924618029       -0.9239409888        2.0357853496
  C         3.9724979286        1.9372521605        2.6420408983
  N         4.0459376129        2.7656383492        1.4261979689
  H         4.1893963033        3.7523310463        1.7569507107
  H         3.1512935169        2.7313220443        0.9064939326
  H         4.7871852508        2.3910874791        0.7866900689
  H         2.9624412109        1.9946648641        3.0358086923
  H         4.6720995338        2.4154197985        3.3346821176
  H         4.1499500908        0.9123960677        2.2541442936
 Pb         5.2754325099       -0.1746807381       -0.2098955348
 Br         8.0342814014       -0.5166681225       -1.0712613638
 Br         6.1001886210        2.4074939945       -1.1997746571
 Br         6.7625402650        0.5599539110        2.0346433311
  C         8.8117553298        2.4167825286        2.7199018898
  N         8.7689859023        2.3732742377        1.2319901730
  H         9.3789023752        3.1031399978        0.8201293940
  H         7.8216896487        2.5668895539        0.8727900249
  H         9.0805090755        1.4649920385        0.8401959026
  H         7.8131905098        2.3523913469        3.1356308461
  H         9.2596022896        3.3368510181        3.0488307932
  H         9.3711222197        1.5678064421        3.0586595612
 Pb        -0.3621657237        4.9743382696       -0.1957772857
 Br         2.4547439250        5.2411448180        0.5862635321
 Br        -1.1635823706        7.5547366848       -1.2054121117
 Br        -1.8508816023        5.7106161012        2.0446624755
  C         0.9410647365        7.0903533558        2.6412148644
  N         0.9273237369        7.9179588813        1.4214869627
  H         0.7808541704        8.9077586164        1.7408560912
  H         0.2016836825        7.5470702202        0.7616801615
  H         1.8413098576        7.8789131497        0.9331046878
  H         0.2261282654        7.5736256379        3.3085381271
  H         1.9343261606        7.1297552289        3.0735961671
  H         0.7552067467        6.0692461525        2.2471920223
 Pb         5.3233977290        5.0182768264       -0.2617555105
 Br         8.1930551903        4.6511473772       -1.0643606401
 Br         4.4714627813        7.5620434778        0.7814311101
 Br         6.7290317802        4.2437169628        2.0407722266
  C         7.4146998523        7.5858569145        2.7304645847
  N         7.4491875747        7.5240222989        1.2408136028
  H         6.9496115605        8.3243687468        0.8172539737
  H         7.0235620577        6.6551069303        0.8609688053
  H         8.4160136959        7.5690300770        0.8812529149
  H         6.9598818527        8.5061096763        3.0497849650
  H         8.4159443473        7.5421565336        3.1399984527
  H         6.8725816825        6.7356191735        3.0914643300
 Pb        -0.3823288774       -0.1775638200        4.3380399343
 Br         2.3733786713       -0.5202996388        3.4898696211
 Br         0.4432260289        2.4044540340        3.3495801959
 Br         1.1073170233        0.5683004726        6.5792886970
  C         3.1636332543        2.4212286898        7.2729935106
  N         3.1187399292        2.3786313952        5.7855816183
  H         3.7576047920        3.0836730479        5.3749183534
  H         2.1791806405        2.6152841073        5.4301552306
  H         3.3957167441        1.4601900820        5.3930385632
  H         2.1672865534        2.3481028700        7.6904487835
  H         3.6018337342        3.3458535827        7.6034978354
  H         3.7294211509        1.5767409690        7.6102719830
 Pb         5.2389619227       -0.1241921771        4.2911943795
 Br         8.1103741730        0.1137176462        5.1165625230
 Br         6.1067778639        2.4150081870        5.3315540009
 Br         3.8449390910       -0.9063217106        6.5934874279
  C         9.6272194698        1.9368286785        7.1832365840
  N         9.6959923545        2.7662024722        5.9688285217
  H         9.8537796278        3.7506175115        6.3015942807
  H         8.7956644452        2.7484355750        5.4553601053
  H        10.4282986152        2.3841224339        5.3222347333
  H         8.6195989446        1.9891075674        7.5790605727
  H        10.3270167639        2.4123615828        7.8747301362
  H         9.8072630101        0.9110560649        6.7968929770
 Pb        -0.3216226841        5.0176028317        4.2900704677
 Br         2.5427023630        4.6427000668        3.4855556354
 Br        -1.1866758555        7.5593722809        5.3248445240
 Br         1.0592214212        4.2339455476        6.6043036459
  C         1.7952588241        7.5781096406        7.3504364302
  N         1.7809480526        7.5273029228        5.8630025179
  H         1.1770533559        8.2750538267        5.4716826871
  H         1.4293538011        6.6297006297        5.4790099344
  H         2.7180599964        7.6934717696        5.4687107725
  H         1.3766524051        8.5080922497        7.6895914229
  H         2.8093159961        7.5011594474        7.7265879935
  H         1.2383827525        6.7420668509        7.7198242649
 Pb         5.2989272551        4.9713548146        4.3387210980
 Br         8.1118709496        5.2555932283        5.1221701161
 Br         4.4724512847        7.5532496925        3.3502970016
 Br         3.8008030039        5.6990541431        6.5788647754
  C         6.5863323323        7.0865352833        7.1850715753
  N         6.5187028970        7.9156147094        5.9698790888
  H         6.3777159197        8.9019921127        6.3038930014
  H         5.7778643348        7.5405283065        5.3293215264
  H         7.4138040146        7.8828537353        5.4508393256
  H         5.8837256516        7.5601924429        7.8751386286
  H         7.5932502055        7.1432185407        7.5838252468
  H         6.4109034916        6.0623905299        6.7957151696
      96
 i =      164, E =      -806.3500961884
 Pb        -0.4050127827       -0.1252364574       -0.2627073116
 Br         2.4661931009        0.1346119197        0.5747409517
 Br         0.4408688410        2.4153528740        0.7891773652
 Br        -1.7913437773       -0.9246947603        2.0364051894
  C         3.9710382252        1.9383590746        2.6417788788
  N         4.0449324020        2.7650010222        1.4252052532
  H         4.1920502863        3.7521593836        1.7549601721
  H         3.1521566383        2.7327775412        0.9032367850
  H         4.7876083127        2.3877017263        0.7883981984
  H         2.9618690050        1.9970030989        3.0371009995
  H         4.6723912990        2.4155619276        3.3328828996
  H         4.1463828361        0.9125452353        2.2547026760
 Pb         5.2741521296       -0.1746037989       -0.2086692396
 Br         8.0327926009       -0.5172475493       -1.0706148621
 Br         6.0989543120        2.4070109448       -1.1994045277
 Br         6.7624656259        0.5566504082        2.0352550595
  C         8.8099653098        2.4155142011        2.7203216887
  N         8.7663502203        2.3725424983        1.2320635198
  H         9.3790878891        3.1008976678        0.8203558261
  H         7.8192901550        2.5668302092        0.8719977915
  H         9.0777381409        1.4637118631        0.8413656689
  H         7.8119624004        2.3496672345        3.1366171151
  H         9.2553016970        3.3375097426        3.0495753706
  H         9.3696706664        1.5669527219        3.0591983882
 Pb        -0.3628600343        4.9756912977       -0.1939523989
 Br         2.4558267516        5.2404999034        0.5869513833
 Br        -1.1636910682        7.5551243082       -1.2055076968
 Br        -1.8506343192        5.7131147016        2.0452931003
  C         0.9434038927        7.0900952589        2.6407797844
  N         0.9268154498        7.9186445958        1.4220042671
  H         0.7795583068        8.9075363436        1.7435801757
  H         0.2011605416        7.5483306936        0.7614444404
  H         1.8419333099        7.8821671472        0.9340448219
  H         0.2252665647        7.5702901139        3.3075445054
  H         1.9361504605        7.1345843522        3.0740715221
  H         0.7601641537        6.0686500305        2.2458106814
 Pb         5.3234240424        5.0185046893       -0.2608832725
 Br         8.1923070068        4.6519715626       -1.0638848232
 Br         4.4700381159        7.5622822322        0.7823556692
 Br         6.7308441563        4.2449752336        2.0412554204
  C         7.4122917103        7.5870465347        2.7308351008
  N         7.4502341641        7.5232098829        1.2418224091
  H         6.9370146538        8.3167773557        0.8152507178
  H         7.0361591619        6.6496296974        0.8622292031
  H         8.4157065682        7.5820095228        0.8833450375
  H         6.9589313917        8.5079562096        3.0482387817
  H         8.4129695971        7.5423551802        3.1419757518
  H         6.8674995617        6.7378314043        3.0921650311
 Pb        -0.3831868451       -0.1774597042        4.3393615870
 Br         2.3720900335       -0.5193244086        3.4910930241
 Br         0.4413170533        2.4040625669        3.3495530490
 Br         1.1051698096        0.5700391967        6.5802586450
  C         3.1608418956        2.4225449629        7.2760443600
  N         3.1177326370        2.3789984234        5.7882096168
  H         3.7584788840        3.0832445807        5.3795678085
  H         2.1795175543        2.6172505861        5.4316092517
  H         3.3944843019        1.4606224384        5.3965808671
  H         2.1638956218        2.3489870602        7.6921833712
  H         3.5983297982        3.3476202614        7.6064184851
  H         3.7252792111        1.5784039919        7.6150891049
 Pb         5.2370250953       -0.1243792613        4.2917282624
 Br         8.1085108086        0.1125183889        5.1173844909
 Br         6.1053634277        2.4145826456        5.3318164870
 Br         3.8427963979       -0.9030279157        6.5947062891
  C         9.6235872400        1.9375810387        7.1841029888
  N         9.6953021655        2.7664115403        5.9700036556
  H         9.8482816749        3.7517935617        6.3027536489
  H         8.7982782939        2.7438793777        5.4511476129
  H        10.4335852165        2.3872922071        5.3285376871
  H         8.6148760522        1.9898705439        7.5782220722
  H        10.3201623339        2.4142416504        7.8780412500
  H         9.8032678060        0.9105354915        6.7999631905
 Pb        -0.3222143087        5.0176217357        4.2895188350
 Br         2.5422290290        4.6414203798        3.4845085376
 Br        -1.1872918011        7.5589070322        5.3257444794
 Br         1.0564640633        4.2337786763        6.6055181231
  C         1.7956002980        7.5780488616        7.3505924281
  N         1.7780891258        7.5251580898        5.8627803789
  H         1.1707737269        8.2668857203        5.4726706447
  H         1.4358725880        6.6243281021        5.4799134031
  H         2.7153092346        7.7014796966        5.4688248834
  H         1.3784518881        8.5093129494        7.6888197384
  H         2.8089725952        7.4996425599        7.7258606707
  H         1.2382549923        6.7427783329        7.7212244242
 Pb         5.2981749695        4.9707950787        4.3382289198
 Br         8.1106056111        5.2553004732        5.1235951306
 Br         4.4702760729        7.5528184910        3.3514379543
 Br         3.7999723382        5.6965373252        6.5802292594
  C         6.5867040768        7.0875289354        7.1860645303
  N         6.5146312175        7.9163582436        5.9705604282
  H         6.3738940941        8.9032064588        6.3051316130
  H         5.7713675722        7.5395261571        5.3339402168
  H         7.4068487514        7.8839875833        5.4467486926
  H         5.8855455707        7.5610102540        7.8776426300
  H         7.5947319329        7.1445976161        7.5820890374
  H         6.4115133791        6.0629911397        6.7981279180
      96
 i =      165, E =      -806.3501667482
 Pb        -0.4065023754       -0.1235607042       -0.2618956021
 Br         2.4648063771        0.1357278670        0.5776225322
 Br         0.4399675307        2.4174724092        0.7895431053
 Br        -1.7916893091       -0.9248306080        2.0372139478
  C         3.9695835914        1.9377888898        2.6406615118
  N         4.0453476268        2.7644333545        1.4231327090
  H         4.1938986242        3.7513234423        1.7535743872
  H         3.1540600511        2.7360169872        0.8973654322
  H         4.7893144387        2.3839718412        0.7898544492
  H         2.9615439252        1.9963100194        3.0376158399
  H         4.6725660627        2.4143769534        3.3295222226
  H         4.1438430011        0.9111364340        2.2538688285
 Pb         5.2729944959       -0.1741862113       -0.2076807787
 Br         8.0306118032       -0.5170084188       -1.0709149411
 Br         6.0980888615        2.4066687334       -1.1996741871
 Br         6.7626534203        0.5543728585        2.0358233747
  C         8.8083159489        2.4151442461        2.7206759976
  N         8.7644939104        2.3717585426        1.2323128091
  H         9.3776346021        3.0986310068        0.8202954868
  H         7.8176499959        2.5663327432        0.8724041618
  H         9.0753442034        1.4630353922        0.8421702810
  H         7.8109964430        2.3486601185        3.1373519871
  H         9.2517467332        3.3386368023        3.0494248626
  H         9.3680111070        1.5671028554        3.0602156876
 Pb        -0.3619377594        4.9777385946       -0.1925285599
 Br         2.4575300592        5.2405106867        0.5871414176
 Br        -1.1641324365        7.5561964010       -1.2055335454
 Br        -1.8507540742        5.7138510339        2.0453986313
  C         0.9431991356        7.0893302146        2.6403658985
  N         0.9266351357        7.9187480493        1.4222154839
  H         0.7775323050        8.9066995154        1.7462991823
  H         0.2006909636        7.5494585075        0.7608787870
  H         1.8419037670        7.8834999694        0.9356227517
  H         0.2231809596        7.5681098015        3.3077608271
  H         1.9370747290        7.1366039324        3.0724195676
  H         0.7626595247        6.0671913291        2.2455342087
 Pb         5.3238156467        5.0187665962       -0.2602523419
 Br         8.1918620651        4.6537133259       -1.0636934019
 Br         4.4682818153        7.5629436330        0.7822403194
 Br         6.7310492465        4.2459576205        2.0417723813
  C         7.4093379719        7.5875492454        2.7305247120
  N         7.4480985604        7.5234457498        1.2419311259
  H         6.9249941302        8.3095668794        0.8159969284
  H         7.0472020247        6.6437160081        0.8613542350
  H         8.4138621385        7.5992727974        0.8855056395
  H         6.9575018401        8.5091722517        3.0479854440
  H         8.4094248665        7.5412918321        3.1436357682
  H         6.8628810085        6.7390288740        3.0906532772
 Pb        -0.3845850096       -0.1776514862        4.3403415673
 Br         2.3699312577       -0.5194209868        3.4928653910
 Br         0.4402601110        2.4037202931        3.3498802042
 Br         1.1020278641        0.5720213090        6.5802979253
  C         3.1578418365        2.4227699241        7.2775359616
  N         3.1176288838        2.3783837230        5.7897072416
  H         3.7619535611        3.0818332883        5.3827091947
  H         2.1803028143        2.6203960055        5.4316011334
  H         3.3930994469        1.4587578724        5.3982085462
  H         2.1600623927        2.3493201010        7.6917536365
  H         3.5949353734        3.3478370544        7.6068400046
  H         3.7227050582        1.5792818095        7.6198308388
 Pb         5.2348841184       -0.1242768221        4.2913841649
 Br         8.1058102487        0.1126141521        5.1173376831
 Br         6.1033698442        2.4149558313        5.3305005729
 Br         3.8387937318       -0.8999289560        6.5953832419
  C         9.6180001818        1.9396833560        7.1866151707
  N         9.6959762995        2.7683789036        5.9722594985
  H         9.8435962898        3.7533708481        6.3043541648
  H         8.8024992393        2.7415829654        5.4484642874
  H        10.4389054788        2.3894085334        5.3355191382
  H         8.6069915751        1.9924328048        7.5777520530
  H        10.3125505169        2.4161232571        7.8827876583
  H         9.7976458238        0.9123086185        6.8019495598
 Pb        -0.3226506179        5.0174303297        4.2887976744
 Br         2.5418454029        4.6389311365        3.4832148889
 Br        -1.1878930735        7.5584049277        5.3259929027
 Br         1.0551363743        4.2362740270        6.6056132384
  C         1.7947296791        7.5780843961        7.3494428447
  N         1.7769027141        7.5243255149        5.8624245825
  H         1.1594297084        8.2592492621        5.4711195132
  H         1.4446104945        6.6183944924        5.4809130481
  H         2.7123282710        7.7093262797        5.4682040598
  H         1.3791151367        8.5115211369        7.6868173301
  H         2.8072915375        7.4978391586        7.7244509177
  H         1.2364336924        6.7428769253        7.7222590198
 Pb         5.2971022425        4.9711609910        4.3383839337
 Br         8.1093896155        5.2561920730        5.1242490482
 Br         4.4678270229        7.5531797555        3.3522544723
 Br         3.7992299059        5.6951771776        6.5810475563
  C         6.5869959208        7.0881888868        7.1863382208
  N         6.5104145296        7.9164529013        5.9700856078
  H         6.3708160197        8.9034370935        6.3040520662
  H         5.7643413998        7.5398769540        5.3379042440
  H         7.3996577817        7.8841420116        5.4409729335
  H         5.8876752365        7.5626389644        7.8790500201
  H         7.5959667161        7.1459815278        7.5792618020
  H         6.4103520682        6.0631526711        6.7989117363
      96
 i =      166, E =      -806.3502150867
 Pb        -0.4068398582       -0.1229018452       -0.2611072920
 Br         2.4646228697        0.1358583338        0.5791454021
 Br         0.4407883846        2.4179069190        0.7901835521
 Br        -1.7915627678       -0.9253377901        2.0390013958
  C         3.9678282950        1.9377537374        2.6411241167
  N         4.0489407537        2.7642030039        1.4232129080
  H         4.1961135326        3.7505174269        1.7561487128
  H         3.1590999558        2.7366404479        0.8931042409
  H         4.7950522366        2.3803494912        0.7943184952
  H         2.9600147873        1.9982161952        3.0375002615
  H         4.6713578125        2.4126343599        3.3301665306
  H         4.1389132194        0.9109462592        2.2553980587
 Pb         5.2726898225       -0.1748211009       -0.2069944728
 Br         8.0296584206       -0.5177219344       -1.0709365166
 Br         6.0978673200        2.4051542639       -1.2006288653
 Br         6.7612507813        0.5521980463        2.0370137523
  C         8.8076018497        2.4164438139        2.7226474581
  N         8.7653810151        2.3713817940        1.2341421656
  H         9.3790067106        3.0967509391        0.8209541237
  H         7.8183668430        2.5675439976        0.8747061347
  H         9.0731588052        1.4606500283        0.8429578214
  H         7.8090000624        2.3492983614        3.1380538731
  H         9.2514755258        3.3386799701        3.0501071557
  H         9.3680453120        1.5686734275        3.0632154092
 Pb        -0.3606240831        4.9766115519       -0.1925939261
 Br         2.4588252677        5.2393230460        0.5878224418
 Br        -1.1637969817        7.5548754393       -1.2056166489
 Br        -1.8502580021        5.7146262364        2.0453859743
  C         0.9457803870        7.0866203849        2.6415916442
  N         0.9258616003        7.9172970770        1.4239576476
  H         0.7768979399        8.9049329739        1.7485920036
  H         0.1999685499        7.5488560744        0.7621480198
  H         1.8404373442        7.8835468339        0.9380790672
  H         0.2252264191        7.5627467894        3.3103102788
  H         1.9401364881        7.1368956103        3.0720392818
  H         0.7677927217        6.0643428195        2.2468520720
 Pb         5.3244197471        5.0161779562       -0.2599578274
 Br         8.1926480732        4.6521309597       -1.0639497033
 Br         4.4674766061        7.5600948755        0.7825007097
 Br         6.7325147283        4.2442907146        2.0430112614
  C         7.4078804603        7.5855979707        2.7312150667
  N         7.4476503674        7.5204871817        1.2428147682
  H         6.9154094936        8.3001619610        0.8161016175
  H         7.0563498548        6.6389136834        0.8618007352
  H         8.4108467767        7.6087273253        0.8866979957
  H         6.9570970008        8.5080211885        3.0481849781
  H         8.4080835625        7.5369448222        3.1450682827
  H         6.8577925113        6.7384841616        3.0896379513
 Pb        -0.3870729243       -0.1769464405        4.3427024076
 Br         2.3678605880       -0.5195072319        3.4943815603
 Br         0.4395849033        2.4035223659        3.3502297754
 Br         1.0988972874        0.5740780636        6.5825327221
  C         3.1557382068        2.4222438870        7.2807240785
  N         3.1177386584        2.3773008050        5.7930151557
  H         3.7623988201        3.0805674923        5.3884898334
  H         2.1814907741        2.6200176778        5.4345196872
  H         3.3931600769        1.4585634294        5.4005939946
  H         2.1572674674        2.3501167337        7.6933862586
  H         3.5933037498        3.3461799781        7.6098640398
  H         3.7200616377        1.5791658520        7.6253028517
 Pb         5.2338078972       -0.1250990035        4.2922479030
 Br         8.1034524478        0.1112312469        5.1185223650
 Br         6.1026992437        2.4142746527        5.3305134648
 Br         3.8363712877       -0.8980896286        6.5983775347
  C         9.6125864331        1.9382245244        7.1890748162
  N         9.6952565498        2.7664160392        5.9726790520
  H         9.8335414693        3.7524717155        6.3064051487
  H         8.8081446871        2.7314567081        5.4397486482
  H        10.4472943762        2.3936142431        5.3448592859
  H         8.5995430996        1.9919200634        7.5749205286
  H        10.3034535735        2.4154702464        7.8890783548
  H         9.7936314495        0.9114821014        6.8033787406
 Pb        -0.3226634836        5.0168861548        4.2900379155
 Br         2.5418453192        4.6364341725        3.4853996705
 Br        -1.1876627747        7.5572367099        5.3285261352
 Br         1.0543340937        4.2365937087        6.6071552688
  C         1.7939891160        7.5786248526        7.3501295449
  N         1.7781528232        7.5237732531        5.8635145688
  H         1.1563860326        8.2534630976        5.4721457945
  H         1.4518224782        6.6164417226        5.4824794654
  H         2.7119229230        7.7127305904        5.4701570228
  H         1.3780652094        8.5111107882        7.6872557805
  H         2.8061955168        7.4961197950        7.7260442091
  H         1.2355843817        6.7433798008        7.7231783251
 Pb         5.2967884784        4.9699846211        4.3398649265
 Br         8.1093548981        5.2580096525        5.1250296360
 Br         4.4668250745        7.5512127327        3.3527602115
 Br         3.7995274009        5.6920051090        6.5834892795
  C         6.5892038485        7.0841845503        7.1879815520
  N         6.5060527265        7.9139147565        5.9725710247
  H         6.3676646190        8.9011696501        6.3084413175
  H         5.7553500502        7.5380860723        5.3458137311
  H         7.3916104534        7.8815241931        5.4358876799
  H         5.8917999154        7.5580873724        7.8828370328
  H         7.6002973239        7.1423654294        7.5772801832
  H         6.4108335092        6.0588334064        6.7997603549
      96
 i =      167, E =      -806.3502609884
 Pb        -0.4077646591       -0.1222149490       -0.2599479758
 Br         2.4633367322        0.1350031610        0.5796042700
 Br         0.4406305053        2.4186879834        0.7906989776
 Br        -1.7921849395       -0.9252684817        2.0400782854
  C         3.9670183964        1.9381662189        2.6400453914
  N         4.0477889265        2.7654225540        1.4219099728
  H         4.1949879715        3.7512012123        1.7568276339
  H         3.1567212513        2.7372058753        0.8941846208
  H         4.7924382285        2.3814141252        0.7921009450
  H         2.9598391780        1.9997881602        3.0378700155
  H         4.6710215957        2.4123957544        3.3288593811
  H         4.1375249413        0.9115045483        2.2539697682
 Pb         5.2713893020       -0.1737951640       -0.2072449886
 Br         8.0284629894       -0.5163595351       -1.0712170737
 Br         6.0966769577        2.4063040421       -1.2022309228
 Br         6.7594562417        0.5547916149        2.0369421507
  C         8.8075647334        2.4171041062        2.7219038327
  N         8.7650354568        2.3717745681        1.2341824338
  H         9.3786928672        3.0970223152        0.8214886397
  H         7.8181076027        2.5677804686        0.8759222615
  H         9.0720616426        1.4603233824        0.8437094661
  H         7.8095920037        2.3491701514        3.1367183029
  H         9.2491317642        3.3406512746        3.0499580031
  H         9.3677793221        1.5705465049        3.0642874751
 Pb        -0.3605655868        4.9767578725       -0.1923600502
 Br         2.4581469717        5.2410152184        0.5875929737
 Br        -1.1646232335        7.5553602255       -1.2043019638
 Br        -1.8507371309        5.7145609886        2.0445348550
  C         0.9443962557        7.0870618005        2.6419920594
  N         0.9251968914        7.9167039154        1.4240716689
  H         0.7762630346        8.9044102837        1.7477274474
  H         0.2005730888        7.5484474857        0.7615591252
  H         1.8396130093        7.8837999552        0.9392819891
  H         0.2240532213        7.5636928982        3.3102434637
  H         1.9380758159        7.1367397533        3.0726165795
  H         0.7666760396        6.0647196009        2.2476113124
 Pb         5.3240377883        5.0168487307       -0.2602728034
 Br         8.1929915672        4.6517992818       -1.0637661572
 Br         4.4673933574        7.5603500547        0.7827428060
 Br         6.7300698950        4.2429052326        2.0430423503
  C         7.4069839932        7.5860347891        2.7301440975
  N         7.4470782363        7.5212882910        1.2421733891
  H         6.9010385835        8.2935460994        0.8162524155
  H         7.0688750719        6.6323998379        0.8608480341
  H         8.4091879531        7.6267623521        0.8854643644
  H         6.9571262368        8.5086714440        3.0468535777
  H         8.4061566473        7.5355116867        3.1447565526
  H         6.8540947346        6.7405257558        3.0877127013
 Pb        -0.3890628190       -0.1756440992        4.3432739623
 Br         2.3657140479       -0.5186381612        3.4952511675
 Br         0.4385865462        2.4048466433        3.3504814944
 Br         1.0963790208        0.5755731911        6.5825711314
  C         3.1540435639        2.4232224702        7.2800402041
  N         3.1178215411        2.3780255432        5.7930348016
  H         3.7643227705        3.0793315638        5.3890017715
  H         2.1836523901        2.6213339085        5.4337170610
  H         3.3913966598        1.4592627575        5.4008922936
  H         2.1552478546        2.3516159377        7.6916105190
  H         3.5902487780        3.3485431344        7.6093076407
  H         3.7183426516        1.5813210704        7.6263939708
 Pb         5.2323402482       -0.1242520746        4.2921094352
 Br         8.1015825294        0.1117716892        5.1186307809
 Br         6.1024587093        2.4155950221        5.3295943389
 Br         3.8360762988       -0.8966254415        6.5980678891
  C         9.6093119664        1.9386594083        7.1892454832
  N         9.6953785027        2.7672068138        5.9723099583
  H         9.8326953556        3.7535100644        6.3050699855
  H         8.8089954011        2.7318513110        5.4384231024
  H        10.4473655274        2.3931269800        5.3460343335
  H         8.5962227847        1.9957998837        7.5738000014
  H        10.3013011534        2.4155772395        7.8888095987
  H         9.7895771883        0.9128232318        6.8029605964
 Pb        -0.3235264460        5.0182814857        4.2898817062
 Br         2.5416042451        4.6354641181        3.4857641480
 Br        -1.1887223928        7.5583212796        5.3290826221
 Br         1.0552241370        4.2376939794        6.6060751107
  C         1.7928299694        7.5798983692        7.3494177342
  N         1.7779459423        7.5242873105        5.8637216523
  H         1.1442496759        8.2463750254        5.4711217361
  H         1.4617804214        6.6119509753        5.4823614286
  H         2.7094176472        7.7263066054        5.4698038310
  H         1.3784463756        8.5135205395        7.6861220015
  H         2.8044573651        7.4956720227        7.7260283946
  H         1.2319635440        6.7459129937        7.7218474299
 Pb         5.2965286629        4.9712011114        4.3395609136
 Br         8.1091744259        5.2608735935        5.1235663494
 Br         4.4654277936        7.5522693193        3.3521187247
 Br         3.7996323567        5.6962464482        6.5824909468
  C         6.5899615059        7.0837225939        7.1864906879
  N         6.5052099065        7.9137678796        5.9715805973
  H         6.3668059247        8.9006344912        6.3078484031
  H         5.7530547031        7.5384660298        5.3466800477
  H         7.3898882805        7.8794031352        5.4343281544
  H         5.8942525874        7.5579852988        7.8829453935
  H         7.6014962065        7.1406645581        7.5749082304
  H         6.4098815279        6.0585529712        6.7991515013
      96
 i =      168, E =      -806.3503078329
 Pb        -0.4084176514       -0.1218149683       -0.2587969788
 Br         2.4625578855        0.1329765339        0.5794476282
 Br         0.4420567659        2.4187103549        0.7909021040
 Br        -1.7935834881       -0.9246415564        2.0408174309
  C         3.9683715132        1.9366593775        2.6406777821
  N         4.0496017141        2.7656862195        1.4230041297
  H         4.1973774301        3.7503647869        1.7599828602
  H         3.1580586601        2.7375072471        0.8961256622
  H         4.7931614964        2.3845221098        0.7911923806
  H         2.9602251221        2.0000898235        3.0368481160
  H         4.6715577152        2.4113110120        3.3303582355
  H         4.1396763231        0.9102205843        2.2518198078
 Pb         5.2713913490       -0.1728561695       -0.2082419329
 Br         8.0283053480       -0.5149910927       -1.0708411186
 Br         6.0959959610        2.4075940146       -1.2047939962
 Br         6.7596233061        0.5569471695        2.0363270636
  C         8.8075508550        2.4186813902        2.7214929188
  N         8.7659263301        2.3724303617        1.2344193787
  H         9.3808001111        3.0976548927        0.8224023068
  H         7.8193511302        2.5704115827        0.8767445048
  H         9.0725604203        1.4617730921        0.8456952373
  H         7.8102723053        2.3518481964        3.1349707316
  H         9.2485063254        3.3433744158        3.0503301220
  H         9.3674797823        1.5727111468        3.0664336694
 Pb        -0.3599054514        4.9763529295       -0.1932069712
 Br         2.4577788467        5.2421928444        0.5876786080
 Br        -1.1649494546        7.5554521541       -1.2023825162
 Br        -1.8511054958        5.7135783477        2.0435882487
  C         0.9422286209        7.0866502705        2.6430797181
  N         0.9243304435        7.9152831315        1.4244656021
  H         0.7755004735        8.9032900690        1.7475808041
  H         0.2003736954        7.5470533351        0.7619717993
  H         1.8380926578        7.8830446856        0.9392478977
  H         0.2233366541        7.5653011604        3.3108465705
  H         1.9352599292        7.1337630861        3.0741039253
  H         0.7630930519        6.0639157118        2.2491856726
 Pb         5.3241784610        5.0177855309       -0.2617153116
 Br         8.1941875683        4.6508451967       -1.0647594327
 Br         4.4677558774        7.5605232475        0.7821902761
 Br         6.7279238445        4.2427584757        2.0424860738
  C         7.4062989037        7.5846047732        2.7282189100
  N         7.4462144450        7.5208561018        1.2403036206
  H         6.8883874097        8.2847437303        0.8187979200
  H         7.0797566295        6.6282805986        0.8597243659
  H         8.4063046717        7.6435572003        0.8828221931
  H         6.9580156144        8.5081892916        3.0463484527
  H         8.4045694165        7.5315782693        3.1433639340
  H         6.8519608891        6.7405188338        3.0863048513
 Pb        -0.3905625885       -0.1741658054        4.3435956243
 Br         2.3637612683       -0.5177981887        3.4957824757
 Br         0.4381046800        2.4060995304        3.3512082724
 Br         1.0948340591        0.5766440714        6.5824778131
  C         3.1527078649        2.4234466152        7.2798728173
  N         3.1192877554        2.3778040514        5.7931631069
  H         3.7690597144        3.0772940600        5.3887412937
  H         2.1856694251        2.6251385598        5.4319820167
  H         3.3901290539        1.4570687518        5.4010362354
  H         2.1531350556        2.3517359087        7.6899382332
  H         3.5882644083        3.3495355435        7.6096465656
  H         3.7175668126        1.5824430784        7.6271783253
 Pb         5.2316338904       -0.1231803637        4.2914468755
 Br         8.1006412621        0.1135643446        5.1196294273
 Br         6.1036288725        2.4168905355        5.3288093968
 Br         3.8356558972       -0.8951622023        6.5973543116
  C         9.6087058142        1.9389281801        7.1896242952
  N         9.6975287957        2.7679990287        5.9719476439
  H         9.8315181079        3.7550436681        6.3052667916
  H         8.8128609825        2.7307143528        5.4350618392
  H        10.4509553987        2.3938826836        5.3487697178
  H         8.5935710045        1.9962088255        7.5726848085
  H        10.3016123098        2.4161317618        7.8886942560
  H         9.7885962094        0.9141437820        6.8041440239
 Pb        -0.3245761631        5.0195410802        4.2907302990
 Br         2.5415475432        4.6334963946        3.4860623375
 Br        -1.1900241938        7.5592217814        5.3299841553
 Br         1.0577962283        4.2389182826        6.6049549534
  C         1.7925034100        7.5805191397        7.3485367374
  N         1.7780113564        7.5239305995        5.8633285949
  H         1.1350064833        8.2381178751        5.4703312244
  H         1.4701003509        6.6094731114        5.4823067696
  H         2.7062192430        7.7385159209        5.4685850502
  H         1.3788767123        8.5144581314        7.6855144803
  H         2.8035744452        7.4956100360        7.7261931908
  H         1.2294893976        6.7474164546        7.7199097411
 Pb         5.2963084571        4.9723702692        4.3392425209
 Br         8.1096221313        5.2632662482        5.1220591263
 Br         4.4643434344        7.5531939461        3.3520228387
 Br         3.8004597635        5.7002600822        6.5813711614
  C         6.5903751450        7.0838208560        7.1853727351
  N         6.5039271407        7.9142785041        5.9714179576
  H         6.3665518534        8.9004151541        6.3079510532
  H         5.7495871509        7.5399818065        5.3477436334
  H         7.3871851567        7.8767835485        5.4332864663
  H         5.8965091857        7.5582490226        7.8840458156
  H         7.6022752499        7.1401343960        7.5724379785
  H         6.4097780547        6.0588253752        6.7986801354
      96
 i =      169, E =      -806.3503518307
 Pb        -0.4087496296       -0.1216739340       -0.2573845803
 Br         2.4625896103        0.1300152450        0.5777379579
 Br         0.4437454405        2.4182440750        0.7916086222
 Br        -1.7955060523       -0.9225640584        2.0420029066
  C         3.9678468648        1.9353696908        2.6400247963
  N         4.0481956964        2.7655445132        1.4236193244
  H         4.1983973184        3.7493291785        1.7600288358
  H         3.1558792624        2.7378442510        0.8977963015
  H         4.7911800258        2.3854799330        0.7897763030
  H         2.9584901015        1.9991060905        3.0340156223
  H         4.6697871035        2.4105465408        3.3313282056
  H         4.1397653726        0.9089628851        2.2515729262
 Pb         5.2725693159       -0.1720991431       -0.2091713704
 Br         8.0296185164       -0.5134856509       -1.0692598833
 Br         6.0943020437        2.4082914506       -1.2067370004
 Br         6.7599081372        0.5583244001        2.0362633005
  C         8.8084230017        2.4222531062        2.7231911117
  N         8.7685231793        2.3732507979        1.2358771580
  H         9.3824919103        3.0982761661        0.8231360318
  H         7.8220002805        2.5729499146        0.8786321439
  H         9.0743337242        1.4618849960        0.8482261702
  H         7.8098350489        2.3551514388        3.1355010567
  H         9.2510177549        3.3457317941        3.0513331695
  H         9.3677407426        1.5765413204        3.0688534869
 Pb        -0.3590195516        4.9754685236       -0.1945909783
 Br         2.4579069655        5.2427080597        0.5864366624
 Br        -1.1662683277        7.5551192105       -1.2013234619
 Br        -1.8495702582        5.7129586606        2.0430669595
  C         0.9415622052        7.0868409568        2.6443507754
  N         0.9246188570        7.9148903024        1.4250834697
  H         0.7753027475        8.9030794370        1.7473506933
  H         0.2003821942        7.5449839144        0.7634603063
  H         1.8381692826        7.8811174514        0.9392919467
  H         0.2240781191        7.5668483055        3.3122399050
  H         1.9344571336        7.1318444633        3.0763240254
  H         0.7623641715        6.0635113221        2.2512306389
 Pb         5.3247084508        5.0187924065       -0.2636082611
 Br         8.1958335066        4.6501936361       -1.0652326784
 Br         4.4694488698        7.5603372105        0.7825259075
 Br         6.7244036668        4.2412914426        2.0422481795
  C         7.4074773736        7.5817652787        2.7280560606
  N         7.4470493783        7.5202117066        1.2400764217
  H         6.8740005439        8.2747903833        0.8202213469
  H         7.0962500015        6.6201456732        0.8584583957
  H         8.4043820769        7.6615750394        0.8810805405
  H         6.9606174930        8.5054841137        3.0474177584
  H         8.4067347909        7.5238668593        3.1423926138
  H         6.8508705577        6.7389111539        3.0846305983
 Pb        -0.3917499035       -0.1726842613        4.3447955274
 Br         2.3629938326       -0.5165220978        3.4972173297
 Br         0.4371995833        2.4071637359        3.3519138527
 Br         1.0926316367        0.5771826080        6.5837933192
  C         3.1513179884        2.4243084320        7.2810010788
  N         3.1190100717        2.3777317077        5.7938756587
  H         3.7717403201        3.0749144822        5.3897873593
  H         2.1869511549        2.6282448039        5.4312873814
  H         3.3878202354        1.4563811514        5.4025675519
  H         2.1509527098        2.3521252421        7.6901984918
  H         3.5867915224        3.3506720567        7.6113133608
  H         3.7164850751        1.5836404548        7.6301227537
 Pb         5.2326342891       -0.1226457056        4.2916088413
 Br         8.1015788660        0.1157900863        5.1208803709
 Br         6.1034256019        2.4173274057        5.3286224934
 Br         3.8381917292       -0.8956223412        6.5979367443
  C         9.6077205754        1.9405862692        7.1913599922
  N         9.6985281250        2.7693666677        5.9736424959
  H         9.8335710867        3.7562373641        6.3076859965
  H         8.8146779448        2.7333413459        5.4348060424
  H        10.4526130990        2.3948450163        5.3507981271
  H         8.5934812681        2.0006368846        7.5740247616
  H        10.3023211571        2.4150634059        7.8904415032
  H         9.7867393481        0.9161098036        6.8062498879
 Pb        -0.3259535960        5.0205798753        4.2929185322
 Br         2.5409323615        4.6330562459        3.4883181228
 Br        -1.1919666069        7.5597404348        5.3318631222
 Br         1.0577904272        4.2402427248        6.6053903799
  C         1.7911955125        7.5820662936        7.3484464581
  N         1.7770276998        7.5251851075        5.8633370027
  H         1.1250351492        8.2300889063        5.4715290054
  H         1.4802278461        6.6067536587        5.4825756029
  H         2.7018718388        7.7543454291        5.4679388816
  H         1.3779732636        8.5161133411        7.6855571242
  H         2.8022871495        7.4964528597        7.7272315315
  H         1.2281579099        6.7495144096        7.7187704011
 Pb         5.2955561222        4.9729006717        4.3404849606
 Br         8.1095994214        5.2636779767        5.1199940275
 Br         4.4649323274        7.5532332851        3.3523916692
 Br         3.8030520019        5.7047376084        6.5817938333
  C         6.5937711621        7.0828426757        7.1855870179
  N         6.5064808169        7.9137226245        5.9724346544
  H         6.3690707023        8.8996659493        6.3109625551
  H         5.7496771308        7.5407877195        5.3497849246
  H         7.3892600284        7.8766863921        5.4323409676
  H         5.9012909167        7.5573973979        7.8860279331
  H         7.6057693612        7.1391357985        7.5710433859
  H         6.4128758974        6.0583255532        6.7982572002
      96
 i =      170, E =      -806.3503854188
 Pb        -0.4079183639       -0.1221609826       -0.2565263061
 Br         2.4639592409        0.1288803584        0.5765259594
 Br         0.4447933700        2.4172933631        0.7915507894
 Br        -1.7954902737       -0.9220267307        2.0427789498
  C         3.9687111744        1.9335145083        2.6398131350
  N         4.0505942255        2.7644457346        1.4247178445
  H         4.1994873034        3.7478380005        1.7609525344
  H         3.1598415828        2.7363191073        0.8978015460
  H         4.7955871110        2.3871453671        0.7917206259
  H         2.9584828283        1.9957164432        3.0325897202
  H         4.6684270174        2.4088594131        3.3332035715
  H         4.1419164054        0.9068700876        2.2520233867
 Pb         5.2750061627       -0.1720168900       -0.2098045664
 Br         8.0319402459       -0.5132027209       -1.0683205108
 Br         6.0947195716        2.4082349501       -1.2073136880
 Br         6.7615631665        0.5575482633        2.0362429469
  C         8.8086582387        2.4240974924        2.7241733561
  N         8.7697579050        2.3740420866        1.2364551343
  H         9.3854516600        3.0989672772        0.8232770699
  H         7.8243725399        2.5752216265        0.8780096966
  H         9.0749013903        1.4621401481        0.8492076336
  H         7.8096770437        2.3571845330        3.1361132047
  H         9.2527892450        3.3468834823        3.0518906102
  H         9.3685587778        1.5781050909        3.0701166460
 Pb        -0.3581759991        4.9746096650       -0.1950690544
 Br         2.4590472808        5.2414914446        0.5869513718
 Br        -1.1663305929        7.5538573998       -1.2013549244
 Br        -1.8476802120        5.7118186904        2.0432491724
  C         0.9422812865        7.0858493812        2.6451440675
  N         0.9245486182        7.9135417576        1.4255005214
  H         0.7757408601        8.9019395694        1.7475634413
  H         0.1997602515        7.5424551838        0.7644469832
  H         1.8389732805        7.8789848695        0.9389394537
  H         0.2255017366        7.5666690356        3.3128671258
  H         1.9356169205        7.1290360859        3.0769499877
  H         0.7610473385        6.0624060185        2.2527255669
 Pb         5.3257249774        5.0190456412       -0.2640206183
 Br         8.1974423939        4.6503665392       -1.0653110668
 Br         4.4701344876        7.5598318392        0.7831876839
 Br         6.7246207067        4.2421041644        2.0419086744
  C         7.4083894112        7.5786003499        2.7284201383
  N         7.4475545379        7.5190719221        1.2404880146
  H         6.8704053257        8.2700014097        0.8216562725
  H         7.1021085968        6.6191604682        0.8576063045
  H         8.4027177305        7.6661481593        0.8810121512
  H         6.9617407087        8.5021675505        3.0490066148
  H         8.4076188016        7.5198655794        3.1418927619
  H         6.8519277329        6.7352569243        3.0835680231
 Pb        -0.3917657789       -0.1718823643        4.3458007176
 Br         2.3632775411       -0.5162041516        3.4978982137
 Br         0.4368175912        2.4073528358        3.3524734227
 Br         1.0934352658        0.5765645379        6.5853171237
  C         3.1513375195        2.4237615105        7.2818490456
  N         3.1193574744        2.3767452777        5.7941757361
  H         3.7729888878        3.0730775986        5.3911011342
  H         2.1879975898        2.6287276997        5.4305241364
  H         3.3876911123        1.4556058672        5.4036513257
  H         2.1518755132        2.3510061699        7.6911735971
  H         3.5865401035        3.3502724212        7.6126973827
  H         3.7164137996        1.5831058385        7.6306529525
 Pb         5.2341131215       -0.1228179929        4.2923451853
 Br         8.1029571339        0.1173704295        5.1218173854
 Br         6.1039152629        2.4164967488        5.3292368038
 Br         3.8401546407       -0.8957688652        6.5986644131
  C         9.6100786473        1.9406858718        7.1925290819
  N         9.7012641683        2.7692308034        5.9757781820
  H         9.8343823021        3.7563695163        6.3104435619
  H         8.8193348084        2.7318141859        5.4337434075
  H        10.4579347633        2.3971250297        5.3550052501
  H         8.5954304535        1.9996298613        7.5743352894
  H        10.3028836967        2.4159126423        7.8929705314
  H         9.7903982763        0.9157543294        6.8082697155
 Pb        -0.3261320456        5.0205705608        4.2946385140
 Br         2.5409963605        4.6327168246        3.4890570928
 Br        -1.1930739147        7.5594805373        5.3333452040
 Br         1.0606556819        4.2392079051        6.6065437398
  C         1.7911696380        7.5813129840        7.3490253425
  N         1.7764759695        7.5240428766        5.8633748899
  H         1.1227809861        8.2263389089        5.4720154549
  H         1.4825245784        6.6063476427        5.4825129497
  H         2.6997887595        7.7568541864        5.4677003781
  H         1.3768700861        8.5148241132        7.6857656638
  H         2.8026421435        7.4960255821        7.7276625876
  H         1.2287948171        6.7483517385        7.7188548709
 Pb         5.2955372514        4.9718726284        4.3406818275
 Br         8.1101104383        5.2610180139        5.1212314750
 Br         4.4657368435        7.5521215424        3.3526334736
 Br         3.8030364217        5.7047490973        6.5829447080
  C         6.5952987372        7.0829791339        7.1867479872
  N         6.5071553899        7.9130677344        5.9735796420
  H         6.3737535470        8.8986644516        6.3118332773
  H         5.7489059917        7.5427038547        5.3520168608
  H         7.3882618327        7.8747769109        5.4318127466
  H         5.9023887905        7.5569901613        7.8871179711
  H         7.6079079878        7.1401466951        7.5714287184
  H         6.4167466443        6.0582830789        6.7987246162
      96
 i =      171, E =      -806.3504131488
 Pb        -0.4083072466       -0.1223790843       -0.2568400572
 Br         2.4646227991        0.1294439739        0.5751708985
 Br         0.4453379723        2.4164927280        0.7912318396
 Br        -1.7957690199       -0.9208815211        2.0431126149
  C         3.9695071468        1.9324589870        2.6393011469
  N         4.0520354748        2.7634188773        1.4252741179
  H         4.2012976758        3.7466583149        1.7626519523
  H         3.1614545879        2.7374594102        0.8976985424
  H         4.7982760970        2.3871440727        0.7928573218
  H         2.9586376884        1.9918535772        3.0304939553
  H         4.6670460492        2.4081015856        3.3342363623
  H         4.1439719416        0.9058609573        2.2518597921
 Pb         5.2766980164       -0.1707666727       -0.2095668576
 Br         8.0337028385       -0.5134625449       -1.0672861987
 Br         6.0953090871        2.4086557256       -1.2074617165
 Br         6.7641045059        0.5565739357        2.0361514309
  C         8.8087323666        2.4256080701        2.7251120885
  N         8.7715365830        2.3743654261        1.2371529597
  H         9.3893219323        3.0985443210        0.8247759230
  H         7.8274239634        2.5782933796        0.8767200549
  H         9.0754651846        1.4615298209        0.8507890902
  H         7.8096110306        2.3598138034        3.1363825617
  H         9.2539959254        3.3482638159        3.0527909726
  H         9.3674116605        1.5794296917        3.0719165500
 Pb        -0.3576073795        4.9738537477       -0.1955027768
 Br         2.4602578856        5.2410150114        0.5868814621
 Br        -1.1668923479        7.5522552323       -1.2017752053
 Br        -1.8469600309        5.7127899019        2.0429168138
  C         0.9426239989        7.0850077014        2.6460111030
  N         0.9238979544        7.9118133078        1.4257756495
  H         0.7748496709        8.9004167669        1.7472125975
  H         0.1980954326        7.5398560826        0.7655987027
  H         1.8384001536        7.8768362435        0.9383973702
  H         0.2254155658        7.5665629575        3.3132809010
  H         1.9368150077        7.1288716756        3.0766743800
  H         0.7603105200        6.0613110409        2.2538238370
 Pb         5.3263436134        5.0195980224       -0.2641083625
 Br         8.1990642658        4.6496765372       -1.0645636144
 Br         4.4696193005        7.5600408638        0.7838976584
 Br         6.7253737104        4.2418659266        2.0414314042
  C         7.4094405202        7.5745310699        2.7276959671
  N         7.4481747708        7.5159904051        1.2399555841
  H         6.8581121478        8.2585069578        0.8225571050
  H         7.1150237712        6.6122748126        0.8569979424
  H         8.4014744568        7.6799435446        0.8799847110
  H         6.9654498586        8.4997724443        3.0500080792
  H         8.4084255336        7.5132218103        3.1407258859
  H         6.8511591481        6.7316169664        3.0820762116
 Pb        -0.3920116462       -0.1708901110        4.3460570157
 Br         2.3632147698       -0.5155640768        3.4981449066
 Br         0.4362912412        2.4076384531        3.3520623700
 Br         1.0943727204        0.5763302599        6.5856095949
  C         3.1500501004        2.4247489224        7.2832874416
  N         3.1197355808        2.3767219879        5.7951895093
  H         3.7753425850        3.0713458755        5.3931705014
  H         2.1896583323        2.6314062007        5.4295235325
  H         3.3859344603        1.4544072870        5.4052468154
  H         2.1507232090        2.3513063966        7.6919314251
  H         3.5861150874        3.3504781523        7.6135113884
  H         3.7143471381        1.5838855366        7.6316809333
 Pb         5.2358058593       -0.1224402638        4.2924656392
 Br         8.1042931427        0.1173058206        5.1217055659
 Br         6.1042871174        2.4161505013        5.3296670957
 Br         3.8420321074       -0.8946830146        6.5989533716
  C         9.6131968271        1.9401808136        7.1924002006
  N         9.7039474276        2.7683215524        5.9760437931
  H         9.8338646499        3.7561310362        6.3109285450
  H         8.8235787773        2.7278969897        5.4317790204
  H        10.4637426678        2.3992168344        5.3580203324
  H         8.5986780152        1.9982040727        7.5747444857
  H        10.3038372988        2.4157899877        7.8941921702
  H         9.7938353437        0.9147559518        6.8092753716
 Pb        -0.3259521557        5.0206968403        4.2956089289
 Br         2.5413184798        4.6321586659        3.4893038308
 Br        -1.1949679891        7.5590694318        5.3341768902
 Br         1.0598390440        4.2397283520        6.6068236188
  C         1.7908741798        7.5812447713        7.3482587774
  N         1.7745958599        7.5231179441        5.8624212900
  H         1.1136742223        8.2185893984        5.4722134033
  H         1.4899937151        6.6022361188        5.4815904413
  H         2.6953062272        7.7671658379        5.4662041014
  H         1.3756842898        8.5145962770        7.6837308015
  H         2.8028271874        7.4973216886        7.7260333947
  H         1.2290321746        6.7482000844        7.7196285057
 Pb         5.2956834871        4.9711271667        4.3406755366
 Br         8.1111915847        5.2587207166        5.1210013704
 Br         4.4664271087        7.5512171376        3.3523306250
 Br         3.8040481471        5.7041190903        6.5834238960
  C         6.5968218643        7.0818013047        7.1867121915
  N         6.5073184493        7.9125262249        5.9737482950
  H         6.3762110541        8.8984673433        6.3140090681
  H         5.7473802584        7.5432635863        5.3533870450
  H         7.3874098529        7.8738851289        5.4298133154
  H         5.9042797085        7.5555809307        7.8875994807
  H         7.6100100961        7.1394811973        7.5700419701
  H         6.4197757145        6.0565704554        6.7990890262
      96
 i =      172, E =      -806.3504351161
 Pb        -0.4086193108       -0.1228233936       -0.2574071953
 Br         2.4647862417        0.1301956362        0.5748370981
 Br         0.4446889548        2.4163106071        0.7910449431
 Br        -1.7946890881       -0.9211015883        2.0434865117
  C         3.9683260632        1.9322009430        2.6387439060
  N         4.0520986052        2.7640340189        1.4253355852
  H         4.1995218580        3.7474409394        1.7636563609
  H         3.1640124407        2.7371854910        0.8955360613
  H         4.8001855014        2.3885474941        0.7950106722
  H         2.9571966448        1.9897276612        3.0289322932
  H         4.6640497122        2.4080947065        3.3352303738
  H         4.1437561416        0.9056627005        2.2513545800
 Pb         5.2772606106       -0.1701854076       -0.2093438064
 Br         8.0341671699       -0.5138095876       -1.0672142050
 Br         6.0953867622        2.4093135910       -1.2070121062
 Br         6.7644606914        0.5567455321        2.0360449207
  C         8.8074886917        2.4263794377        2.7252838732
  N         8.7712538267        2.3744695163        1.2370632670
  H         9.3900701787        3.0982846117        0.8261485529
  H         7.8278785590        2.5797647414        0.8751000733
  H         9.0750188220        1.4617547490        0.8509832103
  H         7.8082374426        2.3617549634        3.1366462718
  H         9.2533204579        3.3490550476        3.0526568228
  H         9.3653814217        1.5802467411        3.0729685128
 Pb        -0.3571514679        4.9739055265       -0.1954400087
 Br         2.4607210743        5.2416870297        0.5871776933
 Br        -1.1665579008        7.5518721457       -1.2021291776
 Br        -1.8451042602        5.7135555246        2.0427618917
  C         0.9441275482        7.0859798846        2.6460349346
  N         0.9244136148        7.9117346640        1.4250049842
  H         0.7755025369        8.9006523419        1.7454322042
  H         0.1982103616        7.5381817270        0.7660830290
  H         1.8384505719        7.8748966858        0.9374696926
  H         0.2272769306        7.5679406980        3.3136833299
  H         1.9387528389        7.1303717467        3.0751787252
  H         0.7612200178        6.0625128543        2.2550572461
 Pb         5.3260676506        5.0205135817       -0.2634448759
 Br         8.1994882457        4.6491248316       -1.0642745049
 Br         4.4692593526        7.5610246879        0.7833699582
 Br         6.7264767505        4.2426854357        2.0413486458
  C         7.4102443915        7.5734455539        2.7273709127
  N         7.4484976478        7.5167727168        1.2398048300
  H         6.8533941018        8.2549650640        0.8234546919
  H         7.1217780474        6.6108964034        0.8554597907
  H         8.3992651721        7.6872085034        0.8796278720
  H         6.9666582542        8.4979371340        3.0508128199
  H         8.4091571458        7.5107567194        3.1400051685
  H         6.8514409070        6.7299913965        3.0803068145
 Pb        -0.3915425119       -0.1704175476        4.3462241413
 Br         2.3634370510       -0.5157176581        3.4985259510
 Br         0.4357822947        2.4080655817        3.3519619454
 Br         1.0946359239        0.5757615747        6.5857599982
  C         3.1497071772        2.4258864172        7.2833485535
  N         3.1195376338        2.3776514540        5.7952399534
  H         3.7759984204        3.0714172626        5.3936192464
  H         2.1897472041        2.6330208129        5.4287325107
  H         3.3851571207        1.4547879362        5.4058075237
  H         2.1500904757        2.3515344684        7.6920288065
  H         3.5859538284        3.3516247938        7.6133213448
  H         3.7141440771        1.5845777380        7.6317677977
 Pb         5.2364862269       -0.1223907595        4.2922600531
 Br         8.1045005130        0.1171249783        5.1212208823
 Br         6.1040764586        2.4162922449        5.3300775971
 Br         3.8432760329       -0.8950158867        6.5989223513
  C         9.6134388339        1.9395946884        7.1923073455
  N         9.7049527723        2.7678113266        5.9765142863
  H         9.8325867691        3.7563304227        6.3104643194
  H         8.8257750972        2.7247927844        5.4308475173
  H        10.4663712634        2.3998851893        5.3598324096
  H         8.5986994283        1.9963162435        7.5737922659
  H        10.3022806691        2.4156046351        7.8950808370
  H         9.7943592008        0.9139379528        6.8092478721
 Pb        -0.3261644730        5.0210519909        4.2961620311
 Br         2.5412901120        4.6326930441        3.4884046872
 Br        -1.1953288741        7.5596728951        5.3343626354
 Br         1.0598588544        4.2402424510        6.6072582205
  C         1.7907219641        7.5807990710        7.3474151176
  N         1.7745243049        7.5233327565        5.8618316997
  H         1.1097412946        8.2159295293        5.4726114884
  H         1.4938745946        6.6013265324        5.4805798230
  H         2.6933384475        7.7713145361        5.4657406181
  H         1.3745625356        8.5145130265        7.6822807948
  H         2.8023031755        7.4994567670        7.7250065215
  H         1.2298937799        6.7472808745        7.7201268957
 Pb         5.2958031030        4.9713124446        4.3405342576
 Br         8.1114520323        5.2573912422        5.1219924825
 Br         4.4675333999        7.5517404185        3.3527158250
 Br         3.8048918923        5.7040772185        6.5836933813
  C         6.5986660641        7.0818600861        7.1866097918
  N         6.5093041877        7.9123651767        5.9731967778
  H         6.3809188371        8.8987926941        6.3131712169
  H         5.7483719886        7.5449547399        5.3537752184
  H         7.3885049508        7.8716359919        5.4285797226
  H         5.9055297249        7.5558767592        7.8868862177
  H         7.6116786127        7.1405067775        7.5703521539
  H         6.4218140367        6.0561552098        6.7999562454
      96
 i =      173, E =      -806.3504522203
 Pb        -0.4099256543       -0.1228845357       -0.2583305400
 Br         2.4639719973        0.1313186753        0.5749667593
 Br         0.4438811434        2.4163056166        0.7903467884
 Br        -1.7944834481       -0.9212170755        2.0441015621
  C         3.9672761083        1.9326312308        2.6387522912
  N         4.0517329669        2.7650956672        1.4253220850
  H         4.1969375702        3.7488347563        1.7648039587
  H         3.1643409481        2.7383067297        0.8944080035
  H         4.8003999552        2.3897501345        0.7955817633
  H         2.9564142481        1.9877453001        3.0287258881
  H         4.6618099540        2.4094287725        3.3359840502
  H         4.1447831939        0.9063213955        2.2514161546
 Pb         5.2765314331       -0.1692184465       -0.2091958801
 Br         8.0334959661       -0.5130461565       -1.0674865411
 Br         6.0955581865        2.4102697230       -1.2065013593
 Br         6.7647999518        0.5572531626        2.0355230014
  C         8.8055572441        2.4271648749        2.7254513198
  N         8.7718145670        2.3747705696        1.2371725406
  H         9.3921743642        3.0974918843        0.8281566786
  H         7.8294839752        2.5820206283        0.8731603131
  H         9.0739364533        1.4616055951        0.8507759981
  H         7.8056689756        2.3642812503        3.1360587334
  H         9.2518907899        3.3494545165        3.0523801698
  H         9.3628692882        1.5810072403        3.0746338589
 Pb        -0.3568243858        4.9736417027       -0.1956479936
 Br         2.4608300940        5.2420970880        0.5867325772
 Br        -1.1675411340        7.5510992797       -1.2028868260
 Br        -1.8448415894        5.7135669986        2.0417752876
  C         0.9445094924        7.0859110649        2.6463521260
  N         0.9242322203        7.9108677223        1.4244509457
  H         0.7760396416        8.9001460973        1.7436355171
  H         0.1979609967        7.5369224869        0.7661658813
  H         1.8376406316        7.8726579547        0.9369636499
  H         0.2281558960        7.5686982605        3.3141591595
  H         1.9396811102        7.1301741032        3.0737688799
  H         0.7602078688        6.0627702945        2.2558069602
 Pb         5.3256723398        5.0212713745       -0.2626526258
 Br         8.2001862323        4.6475843027       -1.0642921375
 Br         4.4677752585        7.5613502763        0.7827103001
 Br         6.7264686034        4.2436484368        2.0410115559
  C         7.4101056217        7.5718971440        2.7270977288
  N         7.4475505873        7.5162672629        1.2394612305
  H         6.8388577675        8.2458716513        0.8241116362
  H         7.1331198242        6.6064667757        0.8542395914
  H         8.3960411631        7.7042743967        0.8785554686
  H         6.9682852119        8.4962887256        3.0516720214
  H         8.4090584295        7.5064050944        3.1390149776
  H         6.8494186962        6.7287314813        3.0784291599
 Pb        -0.3912241511       -0.1697443174        4.3467255061
 Br         2.3634188646       -0.5158317985        3.4991049880
 Br         0.4349996361        2.4086207126        3.3519087360
 Br         1.0955914393        0.5751052105        6.5860630790
  C         3.1496637917        2.4268777186        7.2832731672
  N         3.1196275573        2.3782160798        5.7953382561
  H         3.7792971626        3.0699989767        5.3941423257
  H         2.1904627345        2.6351755593        5.4279442585
  H         3.3836311896        1.4548509885        5.4070592003
  H         2.1498550958        2.3523059372        7.6917821455
  H         3.5853209380        3.3529030445        7.6136358034
  H         3.7140501776        1.5852494173        7.6322917957
 Pb         5.2368912907       -0.1219822065        4.2914422888
 Br         8.1043731874        0.1169623915        5.1207725572
 Br         6.1049330431        2.4165981805        5.3300334223
 Br         3.8443205266       -0.8941236094        6.5984213002
  C         9.6158022521        1.9389719381        7.1919870062
  N         9.7062349108        2.7671158410        5.9762325934
  H         9.8304430016        3.7561824145        6.3087704348
  H         8.8280303353        2.7201631542        5.4307322533
  H        10.4687207749        2.4005993532        5.3595298569
  H         8.6006513253        1.9939255204        7.5731296537
  H        10.3038639536        2.4156052134        7.8949869408
  H         9.7975806134        0.9126531137        6.8074048567
 Pb        -0.3271629481        5.0214895738        4.2956463510
 Br         2.5410757627        4.6331404402        3.4881344103
 Br        -1.1969328742        7.5596709352        5.3340972661
 Br         1.0601601982        4.2409302694        6.6068442759
  C         1.7897909505        7.5804729159        7.3466893125
  N         1.7730078986        7.5232258868        5.8616449588
  H         1.0984467779        8.2094336016        5.4738346326
  H         1.5016011305        6.5984364612        5.4794158048
  H         2.6888682321        7.7830492676        5.4648124375
  H         1.3728353415        8.5136459424        7.6810079401
  H         2.8017540025        7.5014269167        7.7233435761
  H         1.2301410524        6.7468146691        7.7209766195
 Pb         5.2962828665        4.9713815229        4.3399439994
 Br         8.1117109299        5.2567653369        5.1223211219
 Br         4.4675995606        7.5518922055        3.3524231505
 Br         3.8048376710        5.7049209201        6.5832003362
  C         6.5994190156        7.0807773077        7.1867674078
  N         6.5097636593        7.9115513968        5.9732442325
  H         6.3842904298        8.8985673673        6.3113089579
  H         5.7485864507        7.5455410338        5.3542850052
  H         7.3879555287        7.8689193937        5.4275756018
  H         5.9056844849        7.5552373633        7.8858312796
  H         7.6125699193        7.1401174028        7.5703271854
  H         6.4222283424        6.0545880343        6.8003365332
      96
 i =      174, E =      -806.3504640241
 Pb        -0.4105485107       -0.1233172279       -0.2588721888
 Br         2.4638163498        0.1315367981        0.5742115193
 Br         0.4440696162        2.4156873289        0.7899134034
 Br        -1.7930941642       -0.9213710144        2.0444417490
  C         3.9662315487        1.9329588673        2.6387692101
  N         4.0527420892        2.7650323005        1.4253547381
  H         4.1962273500        3.7492182818        1.7655388101
  H         3.1666799763        2.7372021150        0.8912407165
  H         4.8037015310        2.3905094163        0.7980372240
  H         2.9544576645        1.9864618004        3.0261292607
  H         4.6593918208        2.4099112027        3.3373225327
  H         4.1452021293        0.9072180222        2.2511237589
 Pb         5.2762813839       -0.1687730407       -0.2091454991
 Br         8.0330126468       -0.5132232751       -1.0674643204
 Br         6.0956542645        2.4103786934       -1.2069923383
 Br         6.7653156282        0.5574139359        2.0353869441
  C         8.8045858084        2.4273223482        2.7254488628
  N         8.7718390143        2.3746723443        1.2374220739
  H         9.3936313192        3.0963866288        0.8297742867
  H         7.8299628271        2.5824054404        0.8723552881
  H         9.0735635159        1.4610199927        0.8513895548
  H         7.8044102399        2.3682913518        3.1354844671
  H         9.2515171147        3.3497747642        3.0521083817
  H         9.3591453346        1.5805019646        3.0763979965
 Pb        -0.3558779222        4.9724279004       -0.1966454103
 Br         2.4615281051        5.2414831516        0.5858630844
 Br        -1.1673152691        7.5498397090       -1.2041397807
 Br        -1.8431416175        5.7139406924        2.0406840486
  C         0.9458095928        7.0860915462        2.6464860087
  N         0.9244420821        7.9097079598        1.4237881296
  H         0.7776581025        8.8993566547        1.7417471622
  H         0.1977914176        7.5358657904        0.7666082535
  H         1.8368484694        7.8700719560        0.9354083178
  H         0.2311034704        7.5694683891        3.3155656238
  H         1.9417397075        7.1298355410        3.0717897854
  H         0.7609801764        6.0631460195        2.2567705406
 Pb         5.3260782897        5.0208811510       -0.2629016514
 Br         8.2013137308        4.6455047535       -1.0647188101
 Br         4.4679829709        7.5606380376        0.7824277989
 Br         6.7266926931        4.2437621932        2.0403786131
  C         7.4113750715        7.5697257144        2.7265800638
  N         7.4474692192        7.5163495146        1.2390236420
  H         6.8357693527        8.2417893563        0.8258968292
  H         7.1379447720        6.6048996966        0.8532822058
  H         8.3936436701        7.7103553580        0.8777336335
  H         6.9707563091        8.4943616607        3.0530897809
  H         8.4106075744        7.5026367207        3.1378179018
  H         6.8510498480        6.7264621212        3.0771057800
 Pb        -0.3903723994       -0.1695224518        4.3467516685
 Br         2.3642454294       -0.5156200670        3.4992676978
 Br         0.4346508587        2.4088062861        3.3511355968
 Br         1.0969007716        0.5747597722        6.5863951631
  C         3.1500662722        2.4268713184        7.2827972056
  N         3.1201274966        2.3783914077        5.7951693823
  H         3.7795758400        3.0694514825        5.3934314238
  H         2.1913174995        2.6343910422        5.4278709766
  H         3.3833670976        1.4551555525        5.4066705503
  H         2.1503688556        2.3533718662        7.6915019294
  H         3.5858813960        3.3526326535        7.6130963545
  H         3.7145584247        1.5850124226        7.6311147256
 Pb         5.2376083307       -0.1218787694        4.2907421675
 Br         8.1051195857        0.1162853041        5.1203381507
 Br         6.1058733265        2.4166255440        5.3297388893
 Br         3.8463264843       -0.8939893511        6.5981489545
  C         9.6166732442        1.9373085938        7.1914284373
  N         9.7071378863        2.7654612496        5.9757972720
  H         9.8278187947        3.7550038866        6.3076821410
  H         8.8299902776        2.7149505961        5.4291990506
  H        10.4714750155        2.4005927082        5.3598635673
  H         8.6014131365        1.9913153925        7.5712092549
  H        10.3039467733        2.4144298121        7.8948426020
  H         9.7985674557        0.9109125893        6.8064887005
 Pb        -0.3270089997        5.0213496480        4.2955234790
 Br         2.5417796910        4.6330189354        3.4880813420
 Br        -1.1968130025        7.5591312750        5.3339047770
 Br         1.0596066375        4.2404497037        6.6059138455
  C         1.7899817472        7.5791780069        7.3456614664
  N         1.7726765925        7.5226640860        5.8610860235
  H         1.0971994499        8.2068339723        5.4743248321
  H         1.5042326995        6.5976564174        5.4778532521
  H         2.6872180832        7.7861217060        5.4643912613
  H         1.3711757826        8.5113411671        7.6803553786
  H         2.8026057766        7.5029488662        7.7221507202
  H         1.2322698144        6.7442680068        7.7198871980
 Pb         5.2974182981        4.9712006992        4.3394122986
 Br         8.1125410184        5.2561275213        5.1219630397
 Br         4.4686363548        7.5514667752        3.3507709227
 Br         3.8063959362        5.7053446631        6.5821577616
  C         6.6001949851        7.0799167807        7.1862998830
  N         6.5117469220        7.9101790843        5.9724828825
  H         6.3883118175        8.8981339171        6.3095694292
  H         5.7496081563        7.5445454042        5.3544050967
  H         7.3900319280        7.8644485740        5.4265896904
  H         5.9066054872        7.5546947976        7.8849366427
  H         7.6130182434        7.1384840181        7.5707093071
  H         6.4225346568        6.0536342287        6.8007195603
      96
 i =      175, E =      -806.3504757341
 Pb        -0.4104048897       -0.1235842083       -0.2593640057
 Br         2.4636411850        0.1313725839        0.5743497855
 Br         0.4443724909        2.4153637656        0.7898096693
 Br        -1.7924755610       -0.9212457335        2.0443196607
  C         3.9664223073        1.9334283685        2.6393131233
  N         4.0525890379        2.7651541517        1.4253898287
  H         4.1961778269        3.7494389947        1.7641524527
  H         3.1663035081        2.7360135578        0.8913644482
  H         4.8033823880        2.3904735812        0.7977267179
  H         2.9543955761        1.9881603754        3.0264788681
  H         4.6602410734        2.4105857507        3.3372314228
  H         4.1446703504        0.9078071520        2.2513931621
 Pb         5.2758989345       -0.1689139089       -0.2089195303
 Br         8.0324456935       -0.5132275983       -1.0676285726
 Br         6.0957124315        2.4101324846       -1.2073259502
 Br         6.7648972550        0.5571864306        2.0355664908
  C         8.8042989826        2.4269779071        2.7256924754
  N         8.7714656757        2.3745169721        1.2375186936
  H         9.3939952805        3.0956597515        0.8293409379
  H         7.8295071431        2.5821864017        0.8725076492
  H         9.0734254433        1.4611452564        0.8514567551
  H         7.8036928251        2.3682544388        3.1353460470
  H         9.2510441851        3.3492549142        3.0522111476
  H         9.3588071663        1.5797123638        3.0764977209
 Pb        -0.3564452657        4.9722524542       -0.1970497672
 Br         2.4612709706        5.2415768948        0.5859700883
 Br        -1.1671265993        7.5497571703       -1.2043434122
 Br        -1.8433815052        5.7138005367        2.0401195740
  C         0.9455872501        7.0860370870        2.6461276476
  N         0.9245583717        7.9102222969        1.4237764573
  H         0.7788270701        8.9000422061        1.7419606559
  H         0.1981289274        7.5373127337        0.7661302959
  H         1.8370011921        7.8704284119        0.9351377462
  H         0.2316920485        7.5694976169        3.3158704479
  H         1.9414136682        7.1291598041        3.0718362702
  H         0.7613694639        6.0630998514        2.2562557954
 Pb         5.3260658550        5.0207489245       -0.2633470540
 Br         8.2010599832        4.6451395812       -1.0653760404
 Br         4.4680937718        7.5602830179        0.7822439302
 Br         6.7269599014        4.2434625052        2.0405683575
  C         7.4111485335        7.5705062014        2.7268544860
  N         7.4474476744        7.5168834173        1.2391996839
  H         6.8344544168        8.2421849616        0.8259689336
  H         7.1379937535        6.6053079258        0.8538273153
  H         8.3934076203        7.7113593771        0.8777529343
  H         6.9707474526        8.4954073252        3.0531987964
  H         8.4103807530        7.5036375292        3.1379019203
  H         6.8508753913        6.7274206310        3.0779416169
 Pb        -0.3900612713       -0.1695487777        4.3471369629
 Br         2.3644915906       -0.5157234679        3.4991686314
 Br         0.4347155171        2.4086929167        3.3512170130
 Br         1.0975248299        0.5745639896        6.5868518754
  C         3.1506198435        2.4267504563        7.2829330567
  N         3.1207621038        2.3779858707        5.7951795820
  H         3.7798568993        3.0690358472        5.3926612117
  H         2.1913115242        2.6344556942        5.4285042868
  H         3.3835842842        1.4542160436        5.4064101120
  H         2.1507155110        2.3537927653        7.6915298037
  H         3.5861887224        3.3526167375        7.6131632699
  H         3.7149950006        1.5850663162        7.6312610823
 Pb         5.2370333760       -0.1218594115        4.2905539496
 Br         8.1052506135        0.1166439567        5.1209938953
 Br         6.1059562791        2.4164972738        5.3300874672
 Br         3.8456183582       -0.8941772313        6.5985149360
  C         9.6172900750        1.9370404067        7.1911773174
  N         9.7061434337        2.7653677856        5.9752929011
  H         9.8272174288        3.7547163869        6.3082152263
  H         8.8284458616        2.7143490231        5.4293575377
  H        10.4705595476        2.4012200631        5.3591256415
  H         8.6025264760        1.9903633481        7.5716626760
  H        10.3053336283        2.4147362170        7.8939163298
  H         9.7996149862        0.9107689922        6.8066505332
 Pb        -0.3272311864        5.0216007223        4.2948582877
 Br         2.5419738029        4.6328346514        3.4882633323
 Br        -1.1967542493        7.5591379722        5.3336067638
 Br         1.0599639661        4.2402198109        6.6054526025
  C         1.7900424966        7.5789028266        7.3462802679
  N         1.7728541715        7.5226101728        5.8615806956
  H         1.0969562413        8.2070070680        5.4752274872
  H         1.5041301058        6.5980013564        5.4785642620
  H         2.6872094038        7.7862527336        5.4648222496
  H         1.3715401672        8.5110297113        7.6822447845
  H         2.8030578181        7.5020380196        7.7225768560
  H         1.2327973834        6.7435961105        7.7196219723
 Pb         5.2976035520        4.9712614841        4.3398890510
 Br         8.1125685015        5.2568191798        5.1223375540
 Br         4.4685204478        7.5511820105        3.3509890596
 Br         3.8069735906        5.7053943962        6.5821516075
  C         6.5992939074        7.0806916650        7.1866255579
  N         6.5112473219        7.9099041734        5.9724269303
  H         6.3872864134        8.8980833305        6.3091555371
  H         5.7492873578        7.5436874399        5.3543614521
  H         7.3903240487        7.8637194611        5.4274339247
  H         5.9055411386        7.5551268687        7.8852114452
  H         7.6117461784        7.1389330010        7.5719715380
  H         6.4217486793        6.0545395376        6.8010478042
      96
 i =      176, E =      -806.3504856300
 Pb        -0.4100010759       -0.1236149471       -0.2598718354
 Br         2.4635286834        0.1312440831        0.5741732767
 Br         0.4448468089        2.4152190121        0.7896529916
 Br        -1.7916768354       -0.9209411002        2.0444606472
  C         3.9663478972        1.9340792708        2.6393643866
  N         4.0521668159        2.7651115848        1.4246786118
  H         4.1955467936        3.7496773902        1.7620146621
  H         3.1652873006        2.7342736833        0.8910726313
  H         4.8031680723        2.3905268194        0.7973552302
  H         2.9539054034        1.9892718089        3.0265160198
  H         4.6604083345        2.4117942863        3.3367008317
  H         4.1445523385        0.9085397936        2.2513302005
 Pb         5.2755071945       -0.1691125349       -0.2089098591
 Br         8.0319151604       -0.5130851251       -1.0674476354
 Br         6.0960573686        2.4097203367       -1.2076305404
 Br         6.7648418925        0.5567471057        2.0354107536
  C         8.8038712080        2.4266715876        2.7259453069
  N         8.7712074803        2.3743402762        1.2375578752
  H         9.3946681606        3.0945411497        0.8285305412
  H         7.8292146461        2.5821095944        0.8724642722
  H         9.0733362552        1.4607607191        0.8517104592
  H         7.8025387950        2.3681344473        3.1348380807
  H         9.2503944936        3.3487422824        3.0525849547
  H         9.3578055799        1.5787664012        3.0767368601
 Pb        -0.3561172591        4.9721287749       -0.1979585227
 Br         2.4615570146        5.2413682525        0.5854212828
 Br        -1.1669934770        7.5497246938       -1.2047409226
 Br        -1.8441406721        5.7134030039        2.0394034959
  C         0.9457678877        7.0860422283        2.6457250431
  N         0.9249262615        7.9108947713        1.4239417318
  H         0.7804368978        8.9009720617        1.7423244233
  H         0.1981063267        7.5394022088        0.7657957688
  H         1.8371950410        7.8705648498        0.9344777131
  H         0.2322212970        7.5691699121        3.3157251739
  H         1.9414382709        7.1291763385        3.0718716078
  H         0.7624109870        6.0628594627        2.2552166820
 Pb         5.3266191453        5.0206281336       -0.2643696121
 Br         8.2013599639        4.6447825125       -1.0670570602
 Br         4.4681560611        7.5598002622        0.7822528883
 Br         6.7262515724        4.2432253329        2.0403210399
  C         7.4112895138        7.5709774378        2.7274676337
  N         7.4471962356        7.5169131384        1.2397011803
  H         6.8313700577        8.2404485195        0.8271246316
  H         7.1404885172        6.6048554256        0.8541589665
  H         8.3926979876        7.7160075785        0.8780085017
  H         6.9711973292        8.4960238827        3.0536696972
  H         8.4106964406        7.5038762512        3.1381450279
  H         6.8508417261        6.7281280215        3.0788535550
 Pb        -0.3895053160       -0.1694415567        4.3481726336
 Br         2.3648437246       -0.5156353770        3.4991299213
 Br         0.4347321792        2.4083478763        3.3512252399
 Br         1.0982320223        0.5738936555        6.5878335562
  C         3.1519085338        2.4266276581        7.2829463247
  N         3.1208825373        2.3772297266        5.7951463482
  H         3.7801367995        3.0678684955        5.3920697037
  H         2.1911444119        2.6343172918        5.4293748456
  H         3.3833363413        1.4532564134        5.4068404766
  H         2.1518714120        2.3540490037        7.6917498353
  H         3.5869400407        3.3533118692        7.6129935042
  H         3.7157436755        1.5851739997        7.6320830945
 Pb         5.2365745136       -0.1218985708        4.2903742705
 Br         8.1056362575        0.1172623276        5.1220451289
 Br         6.1059973701        2.4162087711        5.3300638350
 Br         3.8457370118       -0.8945648628        6.5988422013
  C         9.6185446337        1.9368231244        7.1917325055
  N         9.7053541755        2.7651807386        5.9755508894
  H         9.8274608357        3.7541579343        6.3089700261
  H         8.8267124264        2.7145042012        5.4302363099
  H        10.4692306948        2.4013763022        5.3584621511
  H         8.6041944802        1.9898148774        7.5735142848
  H        10.3086153822        2.4151618718        7.8924181671
  H         9.8009912298        0.9107323503        6.8069717875
 Pb        -0.3272876219        5.0217212399        4.2941366448
 Br         2.5425119051        4.6325969497        3.4882623136
 Br        -1.1966874575        7.5588751728        5.3336421653
 Br         1.0598404647        4.2399798921        6.6049999676
  C         1.7907648529        7.5782232294        7.3471997320
  N         1.7726130242        7.5222409710        5.8624151501
  H         1.0952630897        8.2057351328        5.4768863529
  H         1.5057354698        6.5972499987        5.4792918019
  H         2.6862745730        7.7887532299        5.4652697416
  H         1.3719875566        8.5095390552        7.6844651870
  H         2.8038491076        7.5009900389        7.7230080518
  H         1.2336785703        6.7421938615        7.7195315649
 Pb         5.2981895013        4.9709561326        4.3400729769
 Br         8.1127670391        5.2572411656        5.1226569649
 Br         4.4684823594        7.5505240230        3.3510992825
 Br         3.8070968845        5.7055644078        6.5820738807
  C         6.5976968545        7.0816992441        7.1880020162
  N         6.5111326910        7.9099996615        5.9732976800
  H         6.3870489923        8.8985294720        6.3078914629
  H         5.7502138142        7.5428840380        5.3538878882
  H         7.3907687444        7.8621455611        5.4292921033
  H         5.9034285273        7.5567084275        7.8856737508
  H         7.6098700420        7.1400731979        7.5741076079
  H         6.4206716598        6.0556925705        6.8018357309
      96
 i =      177, E =      -806.3504923696
 Pb        -0.4097116344       -0.1236153051       -0.2603592985
 Br         2.4635805016        0.1314435919        0.5738072985
 Br         0.4452371735        2.4151360751        0.7891225640
 Br        -1.7908259645       -0.9203537738        2.0444099406
  C         3.9664262608        1.9339109404        2.6388649902
  N         4.0522609582        2.7649130454        1.4240493695
  H         4.1945972229        3.7498941398        1.7605742572
  H         3.1656473092        2.7325633306        0.8900660086
  H         4.8036952560        2.3906306685        0.7970714685
  H         2.9540783708        1.9890807156        3.0255657313
  H         4.6599123203        2.4121327761        3.3361959419
  H         4.1454488001        0.9084446758        2.2510157601
 Pb         5.2755773188       -0.1692277585       -0.2089617077
 Br         8.0318595224       -0.5135048715       -1.0672258961
 Br         6.0970195497        2.4092604274       -1.2079893607
 Br         6.7650476527        0.5564057646        2.0352205931
  C         8.8038090144        2.4265461172        2.7259822417
  N         8.7716933105        2.3741522586        1.2375071799
  H         9.3956571171        3.0934878779        0.8279075819
  H         7.8298579148        2.5822989995        0.8722657511
  H         9.0738185644        1.4604327677        0.8520011001
  H         7.8023004429        2.3687967696        3.1344142073
  H         9.2505542640        3.3485561842        3.0527933112
  H         9.3569977711        1.5780941844        3.0770475053
 Pb        -0.3557452737        4.9720916232       -0.1986286374
 Br         2.4618501772        5.2407692503        0.5848137127
 Br        -1.1668049115        7.5495598593       -1.2053276533
 Br        -1.8439918827        5.7126817099        2.0385429029
  C         0.9460633859        7.0859644595        2.6452392823
  N         0.9249341948        7.9110820716        1.4237670154
  H         0.7818689564        8.9015515762        1.7422876870
  H         0.1971239416        7.5408092368        0.7658227577
  H         1.8373112192        7.8699287037        0.9338154304
  H         0.2328074470        7.5690963668        3.3154152495
  H         1.9418573147        7.1286068174        3.0713693638
  H         0.7623960753        6.0625276015        2.2543782048
 Pb         5.3271184065        5.0205963860       -0.2650188631
 Br         8.2015266782        4.6451669519       -1.0680444236
 Br         4.4676682766        7.5595408582        0.7823088279
 Br         6.7256560163        4.2428567580        2.0400195300
  C         7.4118681549        7.5705613434        2.7277134610
  N         7.4469174556        7.5171818872        1.2401260859
  H         6.8276010270        8.2386015493        0.8281999524
  H         7.1436435821        6.6042253186        0.8540292149
  H         8.3911650375        7.7207253918        0.8780396265
  H         6.9723244301        8.4957975140        3.0545240856
  H         8.4114983935        7.5029958604        3.1377744952
  H         6.8512899192        6.7276084921        3.0790621445
 Pb        -0.3888625889       -0.1694900425        4.3484048671
 Br         2.3653541558       -0.5157191175        3.4990005273
 Br         0.4347803074        2.4080210208        3.3507985489
 Br         1.0997842220        0.5733380516        6.5879461527
  C         3.1527355617        2.4268363589        7.2825609846
  N         3.1211752507        2.3766031506        5.7948103610
  H         3.7803972506        3.0668368238        5.3906424620
  H         2.1915593492        2.6340784088        5.4295950574
  H         3.3828979123        1.4525123512        5.4065328741
  H         2.1528847724        2.3546796672        7.6915455689
  H         3.5884264050        3.3530249355        7.6114096470
  H         3.7168821181        1.5854651696        7.6318894530
 Pb         5.2366330903       -0.1221520586        4.2899655665
 Br         8.1060392139        0.1171961487        5.1221210087
 Br         6.1059760633        2.4156874186        5.3303370341
 Br         3.8470215270       -0.8949439890        6.5987306383
  C         9.6199204089        1.9367925763        7.1916424436
  N         9.7053454268        2.7651645310        5.9752915986
  H         9.8274807296        3.7537248757        6.3087733779
  H         8.8259357712        2.7140153491        5.4311692373
  H        10.4685669437        2.4011889346        5.3573390927
  H         8.6066540972        1.9896868880        7.5753720281
  H        10.3115542353        2.4150343966        7.8910016225
  H         9.8026348924        0.9108291237        6.8065350928
 Pb        -0.3272062008        5.0216466447        4.2932721911
 Br         2.5428045845        4.6326449398        3.4882934499
 Br        -1.1966693992        7.5586094269        5.3332603109
 Br         1.0600841739        4.2397196751        6.6042263750
  C         1.7910748721        7.5775774007        7.3473943981
  N         1.7723662479        7.5223693457        5.8627396648
  H         1.0935642325        8.2046568431        5.4777900076
  H         1.5075835889        6.5969855070        5.4791815272
  H         2.6849795402        7.7913303277        5.4652458747
  H         1.3715836609        8.5085009839        7.6853140700
  H         2.8042371505        7.5006236461        7.7227233911
  H         1.2351188455        6.7407193824        7.7191746073
 Pb         5.2984123472        4.9705808310        4.3404226972
 Br         8.1129594351        5.2570018302        5.1225021979
 Br         4.4687686679        7.5497645561        3.3508648790
 Br         3.8071515930        5.7052517959        6.5819813835
  C         6.5964332862        7.0821709953        7.1884005632
  N         6.5111167053        7.9096666755        5.9730258941
  H         6.3878906281        8.8987614195        6.3066508104
  H         5.7506779718        7.5425048305        5.3530559310
  H         7.3917175674        7.8606217008        5.4302463019
  H         5.9014788132        7.5575485534        7.8850327820
  H         7.6081962694        7.1404983816        7.5754325026
  H         6.4197050382        6.0561603773        6.8018938651
      96
 i =      178, E =      -806.3504987094
 Pb        -0.4093864750       -0.1237364156       -0.2611469923
 Br         2.4638726251        0.1318195485        0.5731894840
 Br         0.4454199012        2.4149269592        0.7883615458
 Br        -1.7896306212       -0.9198413202        2.0445293030
  C         3.9665142753        1.9336414695        2.6377756161
  N         4.0525218058        2.7646272683        1.4231406577
  H         4.1923734771        3.7500718978        1.7593222479
  H         3.1674279251        2.7301468267        0.8875974522
  H         4.8053257516        2.3917002204        0.7975760016
  H         2.9537760075        1.9877944465        3.0236752011
  H         4.6587263407        2.4118614041        3.3358574362
  H         4.1458135412        0.9082081412        2.2498705862
 Pb         5.2761501090       -0.1689168090       -0.2087407164
 Br         8.0321585501       -0.5141817687       -1.0671673415
 Br         6.0979249613        2.4091124888       -1.2080855483
 Br         6.7653110471        0.5563324854        2.0350980248
  C         8.8035063445        2.4267524015        2.7260990056
  N         8.7720573348        2.3740002463        1.2375229493
  H         9.3970118014        3.0921572421        0.8277006866
  H         7.8309941186        2.5827560801        0.8716982742
  H         9.0737352711        1.4597426203        0.8523941248
  H         7.8018749892        2.3693604846        3.1340538421
  H         9.2504527296        3.3485493091        3.0529347050
  H         9.3558881182        1.5780517320        3.0776215613
 Pb        -0.3550406612        4.9719296879       -0.1993284916
 Br         2.4626405076        5.2405424039        0.5842092824
 Br        -1.1664492213        7.5492524513       -1.2061507932
 Br        -1.8432357281        5.7124102203        2.0374372933
  C         0.9468968685        7.0863834396        2.6445352783
  N         0.9255861522        7.9109753210        1.4230425177
  H         0.7838978590        8.9018954296        1.7412628666
  H         0.1963207236        7.5414130817        0.7660140842
  H         1.8376534666        7.8682883236        0.9323482064
  H         0.2339221411        7.5696095314        3.3148476980
  H         1.9430029178        7.1289580164        3.0700282342
  H         0.7632807140        6.0627488487        2.2540351038
 Pb         5.3279322105        5.0209846157       -0.2655654708
 Br         8.2021715652        4.6452208215       -1.0690417874
 Br         4.4672727778        7.5595953334        0.7822697566
 Br         6.7255006958        4.2425989398        2.0397551339
  C         7.4128810046        7.5698695735        2.7276550064
  N         7.4467156390        7.5175474611        1.2401323338
  H         6.8197400308        8.2336428033        0.8301248434
  H         7.1516639305        6.6023564119        0.8530148738
  H         8.3889430966        7.7324845943        0.8777077693
  H         6.9742212819        8.4951657880        3.0556756335
  H         8.4126347120        7.5012678757        3.1370571927
  H         6.8518866958        6.7270068041        3.0784626932
 Pb        -0.3881833924       -0.1691297721        4.3488932074
 Br         2.3657207784       -0.5158336867        3.4989161209
 Br         0.4346070594        2.4080526692        3.3502923536
 Br         1.1014394507        0.5728328838        6.5879769756
  C         3.1535869656        2.4277121107        7.2816389460
  N         3.1211896596        2.3764572520        5.7941509820
  H         3.7808766723        3.0656418643        5.3893907964
  H         2.1920433062        2.6350286416        5.4291553197
  H         3.3818112105        1.4518534076        5.4062912357
  H         2.1540918461        2.3560248035        7.6910372433
  H         3.5895291813        3.3544364897        7.6090844921
  H         3.7178621446        1.5867062489        7.6318252698
 Pb         5.2370317401       -0.1222980647        4.2894978208
 Br         8.1063054517        0.1169554481        5.1220309073
 Br         6.1058879022        2.4152484017        5.3302076949
 Br         3.8481403061       -0.8954580400        6.5988387242
  C         9.6210448509        1.9363209266        7.1915034888
  N         9.7052288087        2.7649506774        5.9753320740
  H         9.8264646321        3.7535229689        6.3082016994
  H         8.8257754546        2.7128448794        5.4312593787
  H        10.4685268324        2.4014403879        5.3573443798
  H         8.6082714343        1.9889169215        7.5766635732
  H        10.3134316446        2.4146751414        7.8899185976
  H         9.8032558190        0.9108351023        6.8055954561
 Pb        -0.3269930222        5.0218976406        4.2926180200
 Br         2.5431384601        4.6323348120        3.4875120099
 Br        -1.1965730358        7.5587065593        5.3331750449
 Br         1.0599553414        4.2397175447        6.6033472516
  C         1.7914285412        7.5768426456        7.3472746592
  N         1.7722590432        7.5222349908        5.8626586980
  H         1.0888855775        8.2007201254        5.4786790893
  H         1.5126769673        6.5955557490        5.4785754950
  H         2.6832732544        7.7978484564        5.4652004969
  H         1.3708175047        8.5072755388        7.6856531179
  H         2.8046205128        7.5001550868        7.7223410179
  H         1.2364909503        6.7389719773        7.7189934724
 Pb         5.2984281077        4.9702532854        4.3407184770
 Br         8.1132365356        5.2565011919        5.1224252426
 Br         4.4692408239        7.5493142903        3.3507642320
 Br         3.8071460988        5.7049591569        6.5820593713
  C         6.5957267948        7.0826464904        7.1887936645
  N         6.5121943043        7.9091146833        5.9724299697
  H         6.3908874006        8.8988995253        6.3045974638
  H         5.7514769780        7.5427994939        5.3524248809
  H         7.3929745705        7.8572663347        5.4304297469
  H         5.8996829129        7.5586080534        7.8841423626
  H         7.6069547885        7.1415059290        7.5769446934
  H         6.4196541973        6.0563852563        6.8023821325
      96
 i =      179, E =      -806.3505027057
 Pb        -0.4088041525       -0.1238583594       -0.2615975982
 Br         2.4644828567        0.1319978256        0.5723886595
 Br         0.4458393222        2.4147252973        0.7879403835
 Br        -1.7891708153       -0.9198532931        2.0444251541
  C         3.9668283198        1.9330055337        2.6373217009
  N         4.0533660552        2.7640096170        1.4231111410
  H         4.1912893105        3.7497821732        1.7596556101
  H         3.1690513275        2.7286111472        0.8862612400
  H         4.8072839930        2.3921002740        0.7983408351
  H         2.9539223680        1.9864699063        3.0227026615
  H         4.6582138843        2.4112781914        3.3361536600
  H         4.1465601960        0.9074588148        2.2496092886
 Pb         5.2768572784       -0.1691045523       -0.2088584079
 Br         8.0329722926       -0.5148324587       -1.0671589582
 Br         6.0991202414        2.4087702492       -1.2079713344
 Br         6.7661923897        0.5562803996        2.0350043845
  C         8.8041653864        2.4266501423        2.7259160556
  N         8.7726980361        2.3738072236        1.2373888266
  H         9.3981703504        3.0916933768        0.8277117911
  H         7.8316573284        2.5833215446        0.8713544582
  H         9.0741868038        1.4594253735        0.8525748152
  H         7.8027007195        2.3693313758        3.1338099570
  H         9.2514925693        3.3483083014        3.0531120998
  H         9.3560623430        1.5778346320        3.0775185510
 Pb        -0.3543415895        4.9715543512       -0.1997761568
 Br         2.4632699285        5.2397182194        0.5837546322
 Br        -1.1658000604        7.5488482978       -1.2065636138
 Br        -1.8426305981        5.7122513204        2.0370680261
  C         0.9476119563        7.0859385486        2.6442442561
  N         0.9259970734        7.9106558764        1.4228818630
  H         0.7849663378        8.9016730962        1.7410560396
  H         0.1956834433        7.5414043748        0.7666793448
  H         1.8371813666        7.8671552891        0.9312748165
  H         0.2344783909        7.5689919660        3.3145592128
  H         1.9439176184        7.1289024245        3.0693542305
  H         0.7639477750        6.0623148415        2.2537165610
 Pb         5.3285491473        5.0206359480       -0.2657320949
 Br         8.2027759595        4.6452984241       -1.0692732915
 Br         4.4672075901        7.5591283266        0.7820876290
 Br         6.7256618154        4.2426299825        2.0396818012
  C         7.4138311771        7.5690869577        2.7278380117
  N         7.4467694008        7.5175407937        1.2403986016
  H         6.8193243296        8.2328072823        0.8312749579
  H         7.1527903712        6.6024587407        0.8528488306
  H         8.3876111407        7.7334025531        0.8777693646
  H         6.9750548995        8.4940568668        3.0564566518
  H         8.4137611370        7.5006474202        3.1367706417
  H         6.8530060132        6.7261411514        3.0785750778
 Pb        -0.3875792312       -0.1692042209        4.3488751002
 Br         2.3660917461       -0.5161816327        3.4986750906
 Br         0.4350513445        2.4079311941        3.3500296522
 Br         1.1017909529        0.5722395686        6.5877822128
  C         3.1547113390        2.4278124592        7.2811003831
  N         3.1210222136        2.3761088389        5.7938036226
  H         3.7806892124        3.0654329681        5.3886513488
  H         2.1916493451        2.6348614716        5.4291685988
  H         3.3816036560        1.4516792706        5.4057528329
  H         2.1554378829        2.3561846517        7.6912893020
  H         3.5913476774        3.3544043476        7.6077543122
  H         3.7190089860        1.5868539157        7.6310341524
 Pb         5.2376134910       -0.1226820601        4.2895062769
 Br         8.1065653509        0.1161585325        5.1217707257
 Br         6.1062649502        2.4148148173        5.3301553521
 Br         3.8490867827       -0.8955853110        6.5988687315
  C         9.6215202910        1.9357579851        7.1912060122
  N         9.7053656957        2.7646958915        5.9751690774
  H         9.8258182047        3.7535066623        6.3075466050
  H         8.8261175374        2.7118260706        5.4311734230
  H        10.4685026239        2.4014032553        5.3570235261
  H         8.6090034506        1.9885516438        7.5772008613
  H        10.3140432418        2.4138676959        7.8893737278
  H         9.8040761279        0.9105045397        6.8046355059
 Pb        -0.3264122097        5.0216421007        4.2925704032
 Br         2.5434215548        4.6319781332        3.4872581162
 Br        -1.1959830260        7.5583900372        5.3333107789
 Br         1.0597391925        4.2390932591        6.6031683077
  C         1.7920113751        7.5761716469        7.3473232696
  N         1.7728812101        7.5223678315        5.8626781712
  H         1.0898388450        8.2007305143        5.4787761153
  H         1.5134066863        6.5959369003        5.4780067532
  H         2.6837368194        7.7977331406        5.4655252421
  H         1.3704278370        8.5060710184        7.6857828046
  H         2.8050056375        7.5004150886        7.7223952929
  H         1.2376413348        6.7377486801        7.7189975363
 Pb         5.2987369531        4.9696697698        4.3407102181
 Br         8.1135469963        5.2561037814        5.1220067805
 Br         4.4697739091        7.5488693765        3.3507055001
 Br         3.8067667144        5.7038164417        6.5823344396
  C         6.5954156901        7.0821133982        7.1890571776
  N         6.5127096898        7.9087543104        5.9725310023
  H         6.3924158066        8.8988789521        6.3042662201
  H         5.7519052532        7.5428198031        5.3522491896
  H         7.3933613224        7.8559546981        5.4305514611
  H         5.8983166887        7.5581321149        7.8833704058
  H         7.6063230693        7.1416886114        7.5778297528
  H         6.4197727863        6.0556011831        6.8022177339
      96
 i =      180, E =      -806.3505052602
 Pb        -0.4089061960       -0.1238284617       -0.2615976282
 Br         2.4646297274        0.1319880185        0.5721786272
 Br         0.4459362725        2.4146759993        0.7879721144
 Br        -1.7887166939       -0.9200834602        2.0444841957
  C         3.9670269650        1.9325619467        2.6370451962
  N         4.0539348936        2.7638614806        1.4232279367
  H         4.1910085256        3.7496894379        1.7600123173
  H         3.1702718519        2.7278527139        0.8855781684
  H         4.8085743134        2.3925709848        0.7987868073
  H         2.9542287090        1.9863978053        3.0224506771
  H         4.6585557348        2.4106432371        3.3360937272
  H         4.1465930689        0.9068003838        2.2496299576
 Pb         5.2773444462       -0.1692362944       -0.2091132882
 Br         8.0334724639       -0.5149944462       -1.0671806005
 Br         6.0995315553        2.4087589918       -1.2081018734
 Br         6.7666245177        0.5560477801        2.0348964349
  C         8.8046739475        2.4266516076        2.7257168309
  N         8.7731203430        2.3737004106        1.2373794188
  H         9.3988758927        3.0914548498        0.8279760942
  H         7.8322273919        2.5837321646        0.8711969977
  H         9.0739891190        1.4591386951        0.8526693156
  H         7.8034554009        2.3685946356        3.1338257013
  H         9.2519948600        3.3483969571        3.0530107379
  H         9.3573974854        1.5783114344        3.0773222635
 Pb        -0.3541200238        4.9713705700       -0.1996004209
 Br         2.4635372001        5.2394529342        0.5837908336
 Br        -1.1656063957        7.5486065431       -1.2064117074
 Br        -1.8422197496        5.7126102428        2.0371169317
  C         0.9479779615        7.0854782266        2.6440995505
  N         0.9259139718        7.9101665832        1.4227940402
  H         0.7850072394        8.9009481701        1.7412083818
  H         0.1954504597        7.5407844471        0.7670887580
  H         1.8368357961        7.8668128409        0.9308145444
  H         0.2344906309        7.5682573801        3.3142932766
  H         1.9440942628        7.1287971071        3.0693872034
  H         0.7643937182        6.0620238744        2.2535047698
 Pb         5.3289075023        5.0205806985       -0.2655888680
 Br         8.2032832508        4.6452153609       -1.0689540965
 Br         4.4674418056        7.5589010770        0.7819912529
 Br         6.7261484773        4.2428201730        2.0397935389
  C         7.4140592338        7.5689104815        2.7279104510
  N         7.4466969912        7.5174486405        1.2404366419
  H         6.8168575741        8.2308451483        0.8317594699
  H         7.1556479603        6.6012545297        0.8526726538
  H         8.3868832762        7.7373934459        0.8776961519
  H         6.9753452207        8.4939790668        3.0564438899
  H         8.4141783591        7.5003492818        3.1366539378
  H         6.8527914624        6.7262874428        3.0785945081
 Pb        -0.3876625705       -0.1692831696        4.3487823549
 Br         2.3659650679       -0.5162338344        3.4987085393
 Br         0.4351519572        2.4078697755        3.3498752263
 Br         1.1017468673        0.5726898909        6.5876243733
  C         3.1548902655        2.4281882340        7.2808795118
  N         3.1212335090        2.3762814599        5.7937375962
  H         3.7808605048        3.0653634142        5.3885700778
  H         2.1920414567        2.6351738701        5.4290814929
  H         3.3814735118        1.4517711206        5.4055709237
  H         2.1556817997        2.3565705898        7.6914729628
  H         3.5916941114        3.3547458770        7.6073077997
  H         3.7197110892        1.5874780582        7.6308840361
 Pb         5.2379043658       -0.1228100104        4.2893824196
 Br         8.1065522196        0.1156314209        5.1214973576
 Br         6.1067397197        2.4146584483        5.3300639490
 Br         3.8491824453       -0.8950172736        6.5987642730
  C         9.6211812975        1.9357751798        7.1910975499
  N         9.7058252124        2.7646027366        5.9751639954
  H         9.8251307200        3.7540021056        6.3071736065
  H         8.8271320548        2.7111779451        5.4302413012
  H        10.4696062650        2.4017721981        5.3576323871
  H         8.6081761247        1.9890840765        7.5764789032
  H        10.3130675187        2.4135842065        7.8899826806
  H         9.8030977923        0.9104904479        6.8044227259
 Pb        -0.3263638200        5.0214667297        4.2926793907
 Br         2.5432354896        4.6314548962        3.4871057611
 Br        -1.1957121024        7.5581725276        5.3333719452
 Br         1.0596807201        4.2385778005        6.6033377779
  C         1.7921918521        7.5758736933        7.3472389236
  N         1.7734315454        7.5222350946        5.8625652163
  H         1.0891018619        8.1991661165        5.4785752437
  H         1.5155496045        6.5954768966        5.4776876520
  H         2.6838915526        7.7992077710        5.4657255212
  H         1.3706213981        8.5057886228        7.6855904401
  H         2.8050832886        7.5003687757        7.7224993933
  H         1.2375939490        6.7376471144        7.7189277350
 Pb         5.2985707351        4.9694856043        4.3405576380
 Br         8.1135416540        5.2562164610        5.1217641124
 Br         4.4698014034        7.5487839049        3.3507555195
 Br         3.8066712884        5.7031024333        6.5824635491
  C         6.5957538139        7.0817537890        7.1888596188
  N         6.5125733997        7.9084886757        5.9724433938
  H         6.3930939072        8.8985333415        6.3045260815
  H         5.7509363492        7.5430265907        5.3529878966
  H         7.3925775306        7.8554089364        5.4296659747
  H         5.8985565828        7.5576576347        7.8831896773
  H         7.6066664989        7.1414738027        7.5775182424
  H         6.4202232045        6.0552238555        6.8022198030
      96
 i =      181, E =      -806.3505082408
 Pb        -0.4087175592       -0.1239247370       -0.2616023818
 Br         2.4649859042        0.1315938760        0.5716348234
 Br         0.4461886486        2.4144614359        0.7882095159
 Br        -1.7884342891       -0.9204397417        2.0443750722
  C         3.9673993460        1.9321528430        2.6369861769
  N         4.0538799842        2.7633868645        1.4232595145
  H         4.1906734031        3.7492223505        1.7600559731
  H         3.1703856500        2.7266211122        0.8851934510
  H         4.8092462176        2.3926022924        0.7989417014
  H         2.9546079565        1.9864127844        3.0226756776
  H         4.6596962418        2.4098622480        3.3357735684
  H         4.1465759457        0.9061626906        2.2497963192
 Pb         5.2778595242       -0.1692645814       -0.2093149425
 Br         8.0340749036       -0.5149611625       -1.0673112457
 Br         6.0999725068        2.4087710747       -1.2081868477
 Br         6.7669635431        0.5557730392        2.0350226615
  C         8.8054506339        2.4265029412        2.7255505360
  N         8.7735046403        2.3737543960        1.2373695537
  H         9.3991042966        3.0914950353        0.8281229665
  H         7.8326516791        2.5838233271        0.8713767805
  H         9.0736716302        1.4590811048        0.8524165692
  H         7.8045099314        2.3675347933        3.1341332039
  H         9.2528306329        3.3481428241        3.0528680875
  H         9.3590669246        1.5785548274        3.0766191085
 Pb        -0.3539780680        4.9710258645       -0.1994335328
 Br         2.4639070782        5.2389762788        0.5837867158
 Br        -1.1653066959        7.5482789720       -1.2064831973
 Br        -1.8417820303        5.7128338292        2.0372226596
  C         0.9480455338        7.0846078092        2.6440195392
  N         0.9259998895        7.9096419110        1.4228351873
  H         0.7853974156        8.9001563414        1.7414967872
  H         0.1955064117        7.5405272913        0.7672751678
  H         1.8365032895        7.8662578976        0.9303735404
  H         0.2342004565        7.5673969597        3.3140649453
  H         1.9439749557        7.1282451846        3.0696513978
  H         0.7646867213        6.0613560778        2.2532498681
 Pb         5.3293208734        5.0203160869       -0.2654465580
 Br         8.2037162818        4.6453055961       -1.0685283153
 Br         4.4679077857        7.5585831306        0.7818869601
 Br         6.7266759634        4.2426866954        2.0401639725
  C         7.4143246830        7.5688470484        2.7280868622
  N         7.4469483851        7.5171952010        1.2404660699
  H         6.8160802053        8.2300409883        0.8323277747
  H         7.1563546222        6.6012248570        0.8530413427
  H         8.3866692905        7.7384326750        0.8776334036
  H         6.9755195709        8.4939390876        3.0565714169
  H         8.4144716049        7.5007763187        3.1367698666
  H         6.8530616953        6.7264473355        3.0794073522
 Pb        -0.3874975286       -0.1695576643        4.3487487281
 Br         2.3660817317       -0.5165728924        3.4987918038
 Br         0.4356078717        2.4076291902        3.3500564847
 Br         1.1012993916        0.5732076027        6.5876062871
  C         3.1555738311        2.4279913527        7.2804719684
  N         3.1213510157        2.3762578158        5.7934581379
  H         3.7807840218        3.0654054763        5.3880607302
  H         2.1919947984        2.6350146017        5.4290984715
  H         3.3814869316        1.4517407973        5.4050920018
  H         2.1565730384        2.3567287131        7.6917132517
  H         3.5922719876        3.3548045912        7.6069046069
  H         3.7206558015        1.5875769782        7.6303749804
 Pb         5.2382752083       -0.1229111046        4.2895151402
 Br         8.1068011344        0.1154660192        5.1212536064
 Br         6.1070152955        2.4145201943        5.3301086015
 Br         3.8488564073       -0.8944808038        6.5989088688
  C         9.6208447044        1.9359458304        7.1911114223
  N         9.7058041456        2.7648883022        5.9752770175
  H         9.8251011440        3.7545719738        6.3070075858
  H         8.8268838016        2.7119928804        5.4305870283
  H        10.4692967714        2.4019088730        5.3573713491
  H         8.6076375149        1.9902710088        7.5761206395
  H        10.3125403685        2.4134187216        7.8905210476
  H         9.8020559763        0.9105422948        6.8044942510
 Pb        -0.3260609939        5.0211389348        4.2927885592
 Br         2.5432924983        4.6309391607        3.4873320053
 Br        -1.1952822107        7.5577335106        5.3334558749
 Br         1.0595852906        4.2380153689        6.6035688331
  C         1.7924395990        7.5753706355        7.3474883904
  N         1.7740498724        7.5220509069        5.8626695691
  H         1.0894787108        8.1987572572        5.4784489676
  H         1.5162805840        6.5953662726        5.4775855773
  H         2.6848285057        7.7993115529        5.4661051193
  H         1.3710458150        8.5052943053        7.6860095719
  H         2.8055671968        7.4998555003        7.7228932996
  H         1.2376602141        6.7372843176        7.7188199683
 Pb         5.2984645002        4.9693102743        4.3407214031
 Br         8.1135990042        5.2564207650        5.1216917812
 Br         4.4699094162        7.5486104303        3.3508186694
 Br         3.8068296549        5.7026110506        6.5827304861
  C         6.5959131827        7.0814605722        7.1885732945
  N         6.5125396255        7.9083516189        5.9724056067
  H         6.3930154630        8.8982495371        6.3051589247
  H         5.7504653666        7.5429821668        5.3534963396
  H         7.3922117128        7.8555061496        5.4291710565
  H         5.8984004647        7.5569268132        7.8828896704
  H         7.6065311699        7.1416131614        7.5777674281
  H         6.4208107544        6.0549185492        6.8020536270
      96
 i =      182, E =      -806.3505092775
 Pb        -0.4084972078       -0.1240199008       -0.2617474587
 Br         2.4652805313        0.1315505250        0.5713980850
 Br         0.4464636302        2.4141604635        0.7884202565
 Br        -1.7880230649       -0.9207354342        2.0443405708
  C         3.9680051194        1.9319656363        2.6369913048
  N         4.0543631173        2.7631277213        1.4232344329
  H         4.1902979347        3.7490700222        1.7597821968
  H         3.1709893600        2.7252872964        0.8847905983
  H         4.8103390404        2.3928437537        0.7992578067
  H         2.9553395325        1.9868465969        3.0230399101
  H         4.6610067676        2.4095757239        3.3351606026
  H         4.1464813825        0.9059175528        2.2496842553
 Pb         5.2782795192       -0.1692742542       -0.2094772968
 Br         8.0344806237       -0.5150825148       -1.0674011511
 Br         6.1007315646        2.4086885477       -1.2080854275
 Br         6.7673536625        0.5551668005        2.0349910774
  C         8.8061856678        2.4258996851        2.7253237048
  N         8.7737088641        2.3733579339        1.2372250594
  H         9.4001737519        3.0908300318        0.8279874395
  H         7.8327554480        2.5842136256        0.8713756614
  H         9.0731916357        1.4586799944        0.8521131833
  H         7.8054694967        2.3661122321        3.1342737590
  H         9.2531764480        3.3478080192        3.0527101018
  H         9.3606721218        1.5783200066        3.0759552315
 Pb        -0.3537624182        4.9706420982       -0.1992908910
 Br         2.4644178422        5.2384685097        0.5836570865
 Br        -1.1651646919        7.5476756061       -1.2068320140
 Br        -1.8415793728        5.7129301161        2.0372239417
  C         0.9480780642        7.0837548329        2.6437338469
  N         0.9258028263        7.9091635844        1.4227365959
  H         0.7855471077        8.8994836243        1.7419596420
  H         0.1951499634        7.5402527370        0.7672871005
  H         1.8361235714        7.8656967674        0.9299484345
  H         0.2338733201        7.5660064262        3.3137876972
  H         1.9438623903        7.1275955163        3.0697908885
  H         0.7652303857        6.0605916773        2.2527048817
 Pb         5.3298637976        5.0199772384       -0.2652558096
 Br         8.2043207023        4.6450362220       -1.0682290578
 Br         4.4680451388        7.5581424264        0.7818474803
 Br         6.7272659134        4.2426353041        2.0405030834
  C         7.4144590897        7.5686415109        2.7283265359
  N         7.4466791440        7.5168600009        1.2407397949
  H         6.8134100154        8.2281463503        0.8328128747
  H         7.1585436704        6.5995544867        0.8533198620
  H         8.3857251735        7.7412088949        0.8777197227
  H         6.9758880996        8.4939598956        3.0565422174
  H         8.4147232892        7.5006689583        3.1367857942
  H         6.8532646186        6.7266389256        3.0801398880
 Pb        -0.3871213701       -0.1698044373        4.3489462715
 Br         2.3663415066       -0.5167814340        3.4987366315
 Br         0.4360567111        2.4072922550        3.3501609321
 Br         1.1012080825        0.5735623828        6.5877856043
  C         3.1566662440        2.4279781032        7.2801911638
  N         3.1217533835        2.3759121243        5.7931902589
  H         3.7810086761        3.0649769126        5.3872495608
  H         2.1920323351        2.6349276448        5.4292863579
  H         3.3816254112        1.4514065711        5.4047332651
  H         2.1576635338        2.3570643852        7.6918451470
  H         3.5933239927        3.3548713600        7.6063349371
  H         3.7218993718        1.5878019877        7.6300177891
 Pb         5.2385179129       -0.1229268064        4.2894957754
 Br         8.1072681836        0.1152674657        5.1211690725
 Br         6.1075173794        2.4143114995        5.3302072775
 Br         3.8485142375       -0.8938387506        6.5988948939
  C         9.6212303356        1.9359461180        7.1909664794
  N         9.7057820546        2.7647665609        5.9750112745
  H         9.8250483931        3.7547084577        6.3067295579
  H         8.8267536836        2.7116276043        5.4306569520
  H        10.4691359196        2.4021640867        5.3568615625
  H         8.6079804816        1.9908200194        7.5760084305
  H        10.3131414041        2.4131589182        7.8903237993
  H         9.8019157301        0.9103271212        6.8045377650
 Pb        -0.3257228465        5.0207656524        4.2926157095
 Br         2.5436944362        4.6303912005        3.4874399467
 Br        -1.1950624377        7.5570833720        5.3334813950
 Br         1.0594337295        4.2372204542        6.6036292883
  C         1.7927176548        7.5747178399        7.3476222029
  N         1.7743394742        7.5216500954        5.8627645524
  H         1.0891001047        8.1976646141        5.4787259890
  H         1.5175705316        6.5947500886        5.4774698862
  H         2.6848186576        7.7998601688        5.4664599746
  H         1.3715509886        8.5046176576        7.6864404915
  H         2.8060358822        7.4991379789        7.7230452176
  H         1.2377509995        6.7366506520        7.7187989610
 Pb         5.2988279700        4.9689572045        4.3408028133
 Br         8.1139728903        5.2563619416        5.1217397646
 Br         4.4699206842        7.5481294623        3.3508014577
 Br         3.8068313703        5.7020265526        6.5829140605
  C         6.5955055794        7.0808189352        7.1886164166
  N         6.5120715761        7.9078591691        5.9727370045
  H         6.3926289689        8.8976521544        6.3057525339
  H         5.7498447828        7.5426909150        5.3539318449
  H         7.3915084549        7.8550081664        5.4290195260
  H         5.8976235876        7.5558778815        7.8826967502
  H         7.6059439341        7.1413684378        7.5781995937
  H         6.4208580784        6.0543219750        6.8018135484
      96
 i =      183, E =      -806.3505111713
 Pb        -0.4081962210       -0.1241601817       -0.2618680677
 Br         2.4655333625        0.1314860886        0.5711867318
 Br         0.4467477176        2.4139339687        0.7886714704
 Br        -1.7874544843       -0.9208526106        2.0442478739
  C         3.9684661161        1.9318562545        2.6368757774
  N         4.0544908922        2.7630351930        1.4229393893
  H         4.1896499452        3.7490956863        1.7592645596
  H         3.1711527304        2.7241786039        0.8842604080
  H         4.8109844238        2.3930005310        0.7994537844
  H         2.9559258424        1.9869363753        3.0232678927
  H         4.6618584459        2.4095713615        3.3345461461
  H         4.1467719967        0.9058217114        2.2494920389
 Pb         5.2785549161       -0.1693798920       -0.2097617519
 Br         8.0348077390       -0.5153012192       -1.0674480532
 Br         6.1016150619        2.4085713380       -1.2079711004
 Br         6.7679470602        0.5547657841        2.0348612561
  C         8.8068373061        2.4254225899        2.7251706811
  N         8.7739738235        2.3732199608        1.2370531409
  H         9.4004561478        3.0904697661        0.8276406832
  H         7.8329795112        2.5844220762        0.8714510693
  H         9.0729805164        1.4584438396        0.8516893063
  H         7.8061204640        2.3653158978        3.1343720575
  H         9.2538256410        3.3473080727        3.0525220010
  H         9.3616403965        1.5779016707        3.0753773171
 Pb        -0.3534061894        4.9704222458       -0.1993258508
 Br         2.4648913720        5.2380297288        0.5834793754
 Br        -1.1647254280        7.5473386196       -1.2070603232
 Br        -1.8413170976        5.7126367193        2.0371812048
  C         0.9481365643        7.0833370402        2.6435435514
  N         0.9258306030        7.9089485487        1.4226315019
  H         0.7860373159        8.8992848986        1.7420617348
  H         0.1947674560        7.5405046706        0.7672685942
  H         1.8360812490        7.8650451287        0.9295162720
  H         0.2337450849        7.5653833978        3.3135687970
  H         1.9439319026        7.1274549397        3.0697034465
  H         0.7657444596        6.0601542228        2.2522090685
 Pb         5.3302933024        5.0198204890       -0.2652314904
 Br         8.2047554745        4.6452969312       -1.0682911340
 Br         4.4681835887        7.5580797581        0.7817057999
 Br         6.7275660360        4.2424110999        2.0407125751
  C         7.4151335752        7.5684799838        2.7287189808
  N         7.4466736681        7.5165244820        1.2411026451
  H         6.8128594165        8.2272553082        0.8333726792
  H         7.1589959218        6.5994119400        0.8536746171
  H         8.3853476352        7.7420315272        0.8777649821
  H         6.9765582315        8.4938027517        3.0569168228
  H         8.4156291353        7.5007230012        3.1367955863
  H         6.8541365340        6.7264483624        3.0809094980
 Pb        -0.3866939577       -0.1700827911        4.3489983138
 Br         2.3667976317       -0.5172717271        3.4986439827
 Br         0.4366715623        2.4069174480        3.3502776766
 Br         1.1016038766        0.5736725308        6.5879646390
  C         3.1579785452        2.4278512097        7.2796911447
  N         3.1220423287        2.3757645723        5.7927392979
  H         3.7808105196        3.0648310246        5.3860660283
  H         2.1920027402        2.6343490502        5.4294825826
  H         3.3817462380        1.4511389583        5.4042905573
  H         2.1590724633        2.3571252210        7.6918184332
  H         3.5947933061        3.3547409459        7.6054700072
  H         3.7232717547        1.5876695069        7.6293130161
 Pb         5.2388852575       -0.1230057486        4.2894826301
 Br         8.1079483966        0.1154811055        5.1211863557
 Br         6.1077853906        2.4142013323        5.3305711032
 Br         3.8486356521       -0.8937062315        6.5987892589
  C         9.6218686923        1.9360896243        7.1911316990
  N         9.7056927515        2.7648242164        5.9750482361
  H         9.8260938787        3.7546381838        6.3067029931
  H         8.8258148515        2.7127342880        5.4318788944
  H        10.4679898717        2.4017003948        5.3558390064
  H         8.6089608771        1.9915189245        7.5769388871
  H        10.3147699165        2.4130839902        7.8897660098
  H         9.8019835553        0.9102713929        6.8048350795
 Pb        -0.3252918404        5.0204156547        4.2924543500
 Br         2.5442632181        4.6303776850        3.4874053338
 Br        -1.1947563790        7.5566914129        5.3332187059
 Br         1.0597319180        4.2367498596        6.6036734390
  C         1.7932209925        7.5740174925        7.3477248077
  N         1.7745842931        7.5213725784        5.8628539716
  H         1.0895767332        8.1977528720        5.4791510385
  H         1.5175097672        6.5947077038        5.4773824188
  H         2.6850424691        7.7995413166        5.4664895766
  H         1.3718787675        8.5037711088        7.6868647557
  H         2.8066252637        7.4988520965        7.7230093552
  H         1.2387289653        6.7356576348        7.7187193831
 Pb         5.2994274569        4.9688412040        4.3410433332
 Br         8.1145066044        5.2562204569        5.1219744187
 Br         4.4705616518        7.5478245485        3.3508131107
 Br         3.8074703995        5.7017261960        6.5830165665
  C         6.5951392854        7.0808221312        7.1887066380
  N         6.5124001054        7.9079159909        5.9729246322
  H         6.3927248327        8.8977280372        6.3059790084
  H         5.7505888294        7.5427108540        5.3535583416
  H         7.3923023179        7.8551245679        5.4296534464
  H         5.8966674908        7.5557421747        7.8823297629
  H         7.6052442172        7.1418256818        7.5792070426
  H         6.4210156353        6.0543602563        6.8016004994
      96
 i =      184, E =      -806.3505130679
 Pb        -0.4078920822       -0.1243371930       -0.2619090418
 Br         2.4658662479        0.1314728886        0.5710244869
 Br         0.4468433812        2.4135758892        0.7889856652
 Br        -1.7870195799       -0.9210874900        2.0442256574
  C         3.9691029497        1.9317072103        2.6369282025
  N         4.0545766751        2.7628479182        1.4227646057
  H         4.1888079997        3.7490605811        1.7589807135
  H         3.1714260889        2.7230118348        0.8838756564
  H         4.8113486947        2.3932026562        0.7996633993
  H         2.9567964154        1.9868709241        3.0237187999
  H         4.6627843772        2.4095244579        3.3340975964
  H         4.1473114534        0.9057954018        2.2492419171
 Pb         5.2788944544       -0.1694245841       -0.2099820963
 Br         8.0351244271       -0.5157154653       -1.0673722320
 Br         6.1025100308        2.4084410037       -1.2077064422
 Br         6.7681564583        0.5543001385        2.0347051717
  C         8.8075235351        2.4248812351        2.7249640627
  N         8.7741525193        2.3730765750        1.2367840778
  H         9.4006048847        3.0901370014        0.8271976710
  H         7.8331665212        2.5847571578        0.8716540837
  H         9.0726618823        1.4582938786        0.8510896255
  H         7.8069036976        2.3646529869        3.1344847530
  H         9.2542760736        3.3469312103        3.0521883414
  H         9.3626004813        1.5774586059        3.0748638594
 Pb        -0.3529411471        4.9700794800       -0.1992921694
 Br         2.4654180878        5.2374289534        0.5832744657
 Br        -1.1642836958        7.5468741685       -1.2073128085
 Br        -1.8410779983        5.7122084356        2.0371558238
  C         0.9481756623        7.0828326571        2.6434720082
  N         0.9259027638        7.9086545525        1.4225611023
  H         0.7863701106        8.8991495341        1.7418344829
  H         0.1945200150        7.5404063305        0.7671878613
  H         1.8361968106        7.8640544118        0.9294262596
  H         0.2338493414        7.5650470339        3.3134895304
  H         1.9439586898        7.1271871281        3.0695144459
  H         0.7657609578        6.0595026020        2.2520258611
 Pb         5.3307438996        5.0196334142       -0.2650492548
 Br         8.2051648971        4.6456625907       -1.0682254029
 Br         4.4679780002        7.5579828510        0.7816223857
 Br         6.7278506872        4.2418732674        2.0407996034
  C         7.4158362844        7.5682058362        2.7289431141
  N         7.4468765108        7.5162580653        1.2414037332
  H         6.8118332643        8.2261751458        0.8339064308
  H         7.1599214292        6.5988809157        0.8540923623
  H         8.3850140474        7.7426875562        0.8776750833
  H         6.9775081620        8.4935205103        3.0574070108
  H         8.4164311037        7.5004402125        3.1367265661
  H         6.8550864923        6.7260126261        3.0815153806
 Pb        -0.3860189167       -0.1703199109        4.3491422578
 Br         2.3674089071       -0.5176883745        3.4987075554
 Br         0.4373113703        2.4065395304        3.3504994692
 Br         1.1018256885        0.5737616518        6.5881453604
  C         3.1593138939        2.4276667497        7.2791737251
  N         3.1222741917        2.3755391381        5.7922417585
  H         3.7806276521        3.0645782040        5.3847606939
  H         2.1918958633        2.6336678207        5.4296463860
  H         3.3818486615        1.4509099052        5.4038855757
  H         2.1606796852        2.3569240261        7.6917221944
  H         3.5962795305        3.3545256766        7.6045242091
  H         3.7247260186        1.5873479746        7.6284776377
 Pb         5.2394128653       -0.1230486017        4.2895730961
 Br         8.1088261260        0.1157851573        5.1211887482
 Br         6.1080085035        2.4141190802        5.3309467461
 Br         3.8487880161       -0.8938134337        6.5986081566
  C         9.6224625352        1.9362144114        7.1913058855
  N         9.7057614986        2.7648398215        5.9751423649
  H         9.8275345010        3.7543516267        6.3067941009
  H         8.8249790469        2.7139798937        5.4332082040
  H        10.4668364873        2.4007674813        5.3548551054
  H         8.6100818166        1.9917924721        7.5778769419
  H        10.3162508461        2.4130186630        7.8892251273
  H         9.8023442272        0.9101844543        6.8052050505
 Pb        -0.3248654462        5.0200195853        4.2923261308
 Br         2.5449865067        4.6306037436        3.4874757392
 Br        -1.1944749352        7.5562132769        5.3331819809
 Br         1.0600191000        4.2363207746        6.6036895913
  C         1.7936934399        7.5733098334        7.3476970414
  N         1.7747000100        7.5208784618        5.8628622178
  H         1.0897687599        8.1976951250        5.4795803404
  H         1.5174471603        6.5943228795        5.4771651214
  H         2.6849805891        7.7992145880        5.4662073748
  H         1.3719816145        8.5029004319        7.6867986843
  H         2.8071638662        7.4986181145        7.7227892032
  H         1.2396599383        6.7346055996        7.7187278552
 Pb         5.3001320135        4.9686992288        4.3411766246
 Br         8.1151775946        5.2558395461        5.1221338408
 Br         4.4713361649        7.5474859198        3.3505288372
 Br         3.8081516253        5.7017683843        6.5829875239
  C         6.5949989487        7.0806785858        7.1887267448
  N         6.5127194174        7.9079691139        5.9730341636
  H         6.3928945723        8.8977692159        6.3062399345
  H         5.7513751165        7.5427661632        5.3530484261
  H         7.3931701048        7.8552361476        5.4304445251
  H         5.8959635519        7.5553450023        7.8820257638
  H         7.6048802649        7.1421088664        7.5799998250
  H         6.4214051856        6.0541954559        6.8013825233
      96
 i =      185, E =      -806.3505144406
 Pb        -0.4077021036       -0.1245577300       -0.2617866573
 Br         2.4661016898        0.1314278124        0.5709839170
 Br         0.4469001876        2.4132509194        0.7892455585
 Br        -1.7867201594       -0.9212610566        2.0444075090
  C         3.9696216735        1.9316546462        2.6369950209
  N         4.0547975373        2.7627705933        1.4227597591
  H         4.1882405460        3.7491103713        1.7590685093
  H         3.1719297951        2.7221649878        0.8836512113
  H         4.8118488150        2.3934574125        0.7999862618
  H         2.9575871802        1.9869610752        3.0242670065
  H         4.6635445394        2.4093841608        3.3339613800
  H         4.1476621252        0.9057878549        2.2492540879
 Pb         5.2791051494       -0.1695020139       -0.2101286462
 Br         8.0354563383       -0.5161605788       -1.0673513012
 Br         6.1033089515        2.4083387070       -1.2073694954
 Br         6.7686730036        0.5540970412        2.0346936911
  C         8.8083541600        2.4244395351        2.7248024219
  N         8.7744432283        2.3729047424        1.2366244566
  H         9.4010551294        3.0898329614        0.8268825896
  H         7.8334117360        2.5852624065        0.8720460810
  H         9.0723937339        1.4580065511        0.8506396849
  H         7.8078583847        2.3640351755        3.1346392176
  H         9.2547644786        3.3467113250        3.0518765116
  H         9.3636805191        1.5771809513        3.0745070846
 Pb        -0.3525403280        4.9697621069       -0.1991594102
 Br         2.4658781347        5.2369904600        0.5830782240
 Br        -1.1638708472        7.5465125661       -1.2073975521
 Br        -1.8406934904        5.7118803093        2.0371805732
  C         0.9483582896        7.0826534836        2.6435160566
  N         0.9260428386        7.9082397765        1.4224668426
  H         0.7865547318        8.8988626031        1.7417150396
  H         0.1944008897        7.5399542828        0.7672713867
  H         1.8363881712        7.8634205255        0.9294018638
  H         0.2341225855        7.5647966635        3.3135595825
  H         1.9443099186        7.1269471016        3.0693744443
  H         0.7659659537        6.0591540882        2.2521371048
 Pb         5.3311977059        5.0195076422       -0.2648391570
 Br         8.2056292659        4.6457977560       -1.0680197942
 Br         4.4678717717        7.5578865239        0.7813758551
 Br         6.7282808164        4.2414557664        2.0408727210
  C         7.4165614052        7.5678399476        2.7291499252
  N         7.4469623315        7.5159597256        1.2416606679
  H         6.8105288827        8.2246530746        0.8343407292
  H         7.1613064616        6.5981111929        0.8544698380
  H         8.3846214629        7.7439649448        0.8774919790
  H         6.9785660671        8.4931840454        3.0579035911
  H         8.4172627500        7.4998371751        3.1365928939
  H         6.8558486758        6.7256176424        3.0817101177
 Pb        -0.3856520166       -0.1704513628        4.3492797651
 Br         2.3678693478       -0.5180265691        3.4987114602
 Br         0.4379052569        2.4063666555        3.3507075765
 Br         1.1020632950        0.5738880841        6.5883788580
  C         3.1604301576        2.4275272740        7.2788117977
  N         3.1225222095        2.3754116754        5.7919565506
  H         3.7806087344        3.0644355943        5.3839251632
  H         2.1918641714        2.6331849692        5.4297965300
  H         3.3820127293        1.4507838484        5.4036342368
  H         2.1620143048        2.3566586759        7.6916960839
  H         3.5976362362        3.3543890297        7.6038260186
  H         3.7258049208        1.5870125939        7.6276961775
 Pb         5.2400279227       -0.1230867898        4.2898176696
 Br         8.1095156306        0.1159580280        5.1213091979
 Br         6.1083932153        2.4141154303        5.3313416058
 Br         3.8489409285       -0.8938289539        6.5985713679
  C         9.6228683379        1.9362032184        7.1914566775
  N         9.7059376204        2.7648367349        5.9752623535
  H         9.8286993308        3.7541377604        6.3069001816
  H         8.8247601520        2.7149147554        5.4338791931
  H        10.4663151229        2.4000786622        5.3544417252
  H         8.6106796724        1.9917779303        7.5783960891
  H        10.3169766811        2.4129012082        7.8890884159
  H         9.8024261695        0.9100808804        6.8055486326
 Pb        -0.3244945606        5.0197838572        4.2924458274
 Br         2.5455392627        4.6308518437        3.4876391927
 Br        -1.1943751518        7.5559844997        5.3332161830
 Br         1.0604069752        4.2359486026        6.6038358276
  C         1.7939295779        7.5729769160        7.3475108121
  N         1.7748090784        7.5206277019        5.8627503861
  H         1.0897010990        8.1975495129        5.4798139307
  H         1.5176136681        6.5940207913        5.4769457890
  H         2.6848940908        7.7992907898        5.4658744917
  H         1.3719124468        8.5025726832        7.6864729387
  H         2.8074229535        7.4987624833        7.7225072018
  H         1.2404098241        6.7340072979        7.7187646157
 Pb         5.3007161594        4.9686307874        4.3412065034
 Br         8.1158258409        5.2554917510        5.1220629663
 Br         4.4720586233        7.5473571528        3.3504116570
 Br         3.8088974980        5.7018851798        6.5829967258
  C         6.5955179829        7.0802416706        7.1886787122
  N         6.5131789265        7.9079762145        5.9732042819
  H         6.3931938570        8.8976894054        6.3067701138
  H         5.7518941504        7.5429042337        5.3529911399
  H         7.3937591905        7.8555723708        5.4307819290
  H         5.8961315119        7.5545287797        7.8819798842
  H         7.6053181300        7.1421939658        7.5801254667
  H         6.4223299772        6.0537014848        6.8011474105
      96
 i =      186, E =      -806.3505159218
 Pb        -0.4075571981       -0.1247485278       -0.2616290010
 Br         2.4664548330        0.1315429167        0.5711005777
 Br         0.4469577298        2.4129074324        0.7895770245
 Br        -1.7863613966       -0.9216280056        2.0445932231
  C         3.9704621446        1.9315039224        2.6371941644
  N         4.0553815114        2.7626148686        1.4229870783
  H         4.1879703824        3.7491355252        1.7592516629
  H         3.1729643495        2.7212880662        0.8833721332
  H         4.8127772042        2.3937634707        0.8004956850
  H         2.9586113779        1.9871115579        3.0248925572
  H         4.6648581026        2.4089981289        3.3338846031
  H         4.1481444159        0.9056568390        2.2494086438
 Pb         5.2795585032       -0.1697561180       -0.2102437826
 Br         8.0358824970       -0.5167638484       -1.0672144589
 Br         6.1041323738        2.4080744013       -1.2069187362
 Br         6.7690525987        0.5536920432        2.0345705447
  C         8.8095540827        2.4239150068        2.7245454403
  N         8.7748041230        2.3726184536        1.2364395034
  H         9.4014910697        3.0893526910        0.8266071581
  H         7.8338081571        2.5858491906        0.8726079689
  H         9.0719933331        1.4576985281        0.8500415496
  H         7.8091596934        2.3629914541        3.1347735900
  H         9.2554267907        3.3464775036        3.0514084252
  H         9.3654487264        1.5769437650        3.0739536579
 Pb        -0.3521062557        4.9693508452       -0.1989866430
 Br         2.4663369433        5.2363283011        0.5830314151
 Br        -1.1634106209        7.5460836318       -1.2072896138
 Br        -1.8403730217        5.7116601253        2.0372205964
  C         0.9486449284        7.0823482404        2.6435640300
  N         0.9262339632        7.9077718493        1.4224767054
  H         0.7867265619        8.8984774343        1.7413404965
  H         0.1946365378        7.5391526414        0.7674217755
  H         1.8364673865        7.8626892370        0.9293841540
  H         0.2347040270        7.5646831268        3.3137469057
  H         1.9446476546        7.1267513887        3.0690998110
  H         0.7662581740        6.0586712905        2.2524862951
 Pb         5.3318299904        5.0192252006       -0.2645033361
 Br         8.2062877396        4.6458161144       -1.0677549563
 Br         4.4678848309        7.5574885017        0.7811486556
 Br         6.7289442372        4.2410041141        2.0410054750
  C         7.4174656049        7.5675192573        2.7292447259
  N         7.4472243626        7.5156656902        1.2418104478
  H         6.8089308333        8.2226465307        0.8347266910
  H         7.1632991840        6.5970839372        0.8550102138
  H         8.3842731275        7.7456302648        0.8771190195
  H         6.9799480456        8.4929420324        3.0583505037
  H         8.4183085762        7.4991192850        3.1363195569
  H         6.8567235267        6.7253308084        3.0818135708
 Pb        -0.3850782936       -0.1705798357        4.3493215039
 Br         2.3684869418       -0.5181463906        3.4988549067
 Br         0.4385203410        2.4062186582        3.3508697396
 Br         1.1022149124        0.5740712256        6.5884227111
  C         3.1616805167        2.4274882973        7.2782564901
  N         3.1228261702        2.3753497750        5.7915471789
  H         3.7804923964        3.0643885448        5.3830017911
  H         2.1918918048        2.6326054854        5.4299231496
  H         3.3822801714        1.4507032147        5.4032261475
  H         2.1635205814        2.3562341335        7.6916228906
  H         3.5991048846        3.3542840363        7.6030292705
  H         3.7271839987        1.5867544439        7.6266121580
 Pb         5.2408288281       -0.1231685422        4.2899462480
 Br         8.1103851233        0.1158674167        5.1213141402
 Br         6.1090965515        2.4140390175        5.3316737625
 Br         3.8490171629       -0.8938064976        6.5983190272
  C         9.6229725502        1.9360497583        7.1915091407
  N         9.7063451527        2.7646005572        5.9752966255
  H         9.8299936169        3.7537388791        6.3070489746
  H         8.8249730546        2.7155079347        5.4341035255
  H        10.4663620565        2.3991569911        5.3543851409
  H         8.6107990255        1.9914373358        7.5785154995
  H        10.3169854272        2.4126974594        7.8891931172
  H         9.8023879637        0.9098930639        6.8057608992
 Pb        -0.3241186424        5.0194614404        4.2925073034
 Br         2.5460853598        4.6308899058        3.4876320020
 Br        -1.1940590707        7.5556548253        5.3332874865
 Br         1.0607231905        4.2353998272        6.6038756740
  C         1.7942830794        7.5726596558        7.3471011450
  N         1.7750375146        7.5201135016        5.8624141105
  H         1.0899069631        8.1970918215        5.4796415770
  H         1.5178616653        6.5934788616        5.4765635442
  H         2.6849951613        7.7989233716        5.4654002027
  H         1.3718830031        8.5020853072        7.6858062550
  H         2.8077969905        7.4988776988        7.7220201781
  H         1.2411534658        6.7334452981        7.7185855299
 Pb         5.3014455661        4.9684542876        4.3410823118
 Br         8.1165670174        5.2551287210        5.1218023323
 Br         4.4728288138        7.5472191753        3.3500143086
 Br         3.8096687902        5.7018661779        6.5829127374
  C         6.5963441294        7.0797489811        7.1884762919
  N         6.5135043594        7.9078149658        5.9731715909
  H         6.3934311425        8.8973601212        6.3073064577
  H         5.7520122627        7.5428786038        5.3531087892
  H         7.3940106854        7.8559338221        5.4306971482
  H         5.8968079300        7.5535968341        7.8820428163
  H         7.6062017732        7.1420330057        7.5797180722
  H         6.4235267827        6.0532062745        6.8009510198
      96
 i =      187, E =      -806.3505171881
 Pb        -0.4074521754       -0.1248669084       -0.2613877112
 Br         2.4666814952        0.1315273662        0.5710715381
 Br         0.4470721284        2.4127084820        0.7897603427
 Br        -1.7861074089       -0.9217802406        2.0449136541
  C         3.9709621346        1.9315318452        2.6375219573
  N         4.0556009542        2.7623579868        1.4232119683
  H         4.1879639384        3.7490305220        1.7593735555
  H         3.1731334948        2.7207524114        0.8835940531
  H         4.8131825904        2.3937174865        0.8006881202
  H         2.9593018689        1.9875338972        3.0257450849
  H         4.6659670602        2.4087196519        3.3339528935
  H         4.1483218673        0.9055768707        2.2498507394
 Pb         5.2797203471       -0.1700310222       -0.2101509505
 Br         8.0361307740       -0.5171374899       -1.0670469117
 Br         6.1047424685        2.4077988738       -1.2064892533
 Br         6.7695488597        0.5535115522        2.0346839251
  C         8.8106402050        2.4234471176        2.7243914616
  N         8.7751397611        2.3724548260        1.2363888280
  H         9.4020817168        3.0889991138        0.8264049329
  H         7.8340873914        2.5864589002        0.8732188654
  H         9.0716649893        1.4574047237        0.8496416133
  H         7.8105021680        2.3619783082        3.1349939564
  H         9.2559097932        3.3463526421        3.0511904745
  H         9.3671135114        1.5767154903        3.0734578883
 Pb        -0.3519212863        4.9690846159       -0.1988479583
 Br         2.4665860480        5.2359186388        0.5830569629
 Br        -1.1631353610        7.5459159599       -1.2070729748
 Br        -1.8401293950        5.7114858703        2.0372646761
  C         0.9490229728        7.0822894137        2.6436963455
  N         0.9265027921        7.9075006209        1.4225554152
  H         0.7869864289        8.8982557542        1.7414026324
  H         0.1949723908        7.5388117414        0.7675748274
  H         1.8366369082        7.8625784760        0.9294384493
  H         0.2352819122        7.5646019184        3.3140517680
  H         1.9450144152        7.1265926797        3.0691988328
  H         0.7665901779        6.0584969176        2.2527892118
 Pb         5.3323603243        5.0189202364       -0.2643175327
 Br         8.2067462472        4.6456496724       -1.0676661630
 Br         4.4679233740        7.5570205462        0.7809277317
 Br         6.7295408320        4.2405529170        2.0412082035
  C         7.4179760365        7.5673813612        2.7293931561
  N         7.4473491851        7.5155042815        1.2419370629
  H         6.8074545170        8.2210558548        0.8350033052
  H         7.1649670762        6.5962025150        0.8555834341
  H         8.3839124723        7.7470124297        0.8767968325
  H         6.9809460703        8.4929768462        3.0587437324
  H         8.4188867214        7.4985381142        3.1362032382
  H         6.8570029798        6.7253145079        3.0820165006
 Pb        -0.3847424274       -0.1706834585        4.3495309748
 Br         2.3689317451       -0.5181873779        3.4989867993
 Br         0.4390658714        2.4061053760        3.3510939609
 Br         1.1023119837        0.5742263226        6.5886921231
  C         3.1625766880        2.4273006214        7.2780731714
  N         3.1230417386        2.3751787527        5.7914700604
  H         3.7804068911        3.0643501769        5.3826043119
  H         2.1918378043        2.6322654400        5.4302279715
  H         3.3825447628        1.4505926012        5.4030574668
  H         2.1647136400        2.3558967673        7.6918975696
  H         3.6001460805        3.3540997629        7.6028054356
  H         3.7281446536        1.5864030401        7.6259455732
 Pb         5.2414311534       -0.1232671288        4.2902447517
 Br         8.1108872579        0.1156641480        5.1214561316
 Br         6.1095956843        2.4139251612        5.3320206594
 Br         3.8490622484       -0.8937711568        6.5983833789
  C         9.6229276280        1.9358354559        7.1917262195
  N         9.7065624989        2.7644826739        5.9754668725
  H         9.8309848298        3.7534510249        6.3073321068
  H         8.8251942741        2.7160357762        5.4341913941
  H        10.4663911769        2.3985158102        5.3545311981
  H         8.6105468660        1.9911691454        7.5784575123
  H        10.3166510307        2.4125929482        7.8896292980
  H         9.8024094234        0.9097547927        6.8059197226
 Pb        -0.3238839806        5.0192862378        4.2926039496
 Br         2.5462686313        4.6308941242        3.4878700895
 Br        -1.1939349713        7.5554746679        5.3333843602
 Br         1.0609936521        4.2350722295        6.6040265704
  C         1.7943697385        7.5727089381        7.3469353454
  N         1.7752338111        7.5199802720        5.8622814963
  H         1.0900991914        8.1969517122        5.4794666751
  H         1.5179833486        6.5933224814        5.4765768710
  H         2.6851706900        7.7986328031        5.4651788806
  H         1.3718915869        8.5021234187        7.6855925873
  H         2.8078845637        7.4991098894        7.7217991859
  H         1.2414327697        6.7333976503        7.7185913020
 Pb         5.3017136946        4.9682937688        4.3411156905
 Br         8.1169779590        5.2550011486        5.1216350182
 Br         4.4732938997        7.5471221972        3.3499412200
 Br         3.8101801416        5.7017923963        6.5830321392
  C         6.5972562593        7.0793327095        7.1884145941
  N         6.5135473976        7.9077540474        5.9733076350
  H         6.3931057137        8.8970822196        6.3079422213
  H         5.7518670939        7.5426354854        5.3535323491
  H         7.3937192485        7.8566699297        5.4304578992
  H         5.8978189484        7.5527533252        7.8824156314
  H         7.6072715068        7.1418631839        7.5791451028
  H         6.4246600075        6.0527727470        6.8008631948
      96
 i =      188, E =      -806.3505183539
 Pb        -0.4074100599       -0.1249566792       -0.2612177320
 Br         2.4669619676        0.1317136374        0.5712002127
 Br         0.4472930150        2.4125867923        0.7898572029
 Br        -1.7858034958       -0.9219896104        2.0451475004
  C         3.9715611170        1.9315743271        2.6377256497
  N         4.0558429733        2.7622936726        1.4233515422
  H         4.1882017976        3.7491222007        1.7590771032
  H         3.1733130689        2.7201992490        0.8839301801
  H         4.8135146277        2.3935945466        0.8007583782
  H         2.9600658970        1.9881633069        3.0264176575
  H         4.6671631156        2.4086677871        3.3338362495
  H         4.1485038867        0.9054633478        2.2502990028
 Pb         5.2800333048       -0.1703222671       -0.2099014037
 Br         8.0364093002       -0.5174957032       -1.0668156370
 Br         6.1054554511        2.4075105408       -1.2059128949
 Br         6.7699760090        0.5533159276        2.0347473172
  C         8.8118838508        2.4229396233        2.7242016260
  N         8.7755999111        2.3721270091        1.2363214739
  H         9.4029104913        3.0883592831        0.8262037572
  H         7.8345333399        2.5869322551        0.8736893199
  H         9.0714941461        1.4570594063        0.8492489931
  H         7.8118923886        2.3605271299        3.1351925585
  H         9.2566138758        3.3460244262        3.0509074370
  H         9.3690410393        1.5764146404        3.0727086306
 Pb        -0.3517163090        4.9689251328       -0.1987870660
 Br         2.4668446734        5.2356495005        0.5830671144
 Br        -1.1629957836        7.5458261831       -1.2068836008
 Br        -1.8399731114        5.7114511710        2.0372475745
  C         0.9494631022        7.0823517770        2.6436869650
  N         0.9267762834        7.9074800185        1.4226142323
  H         0.7873141555        8.8982049555        1.7414641531
  H         0.1954179842        7.5387054575        0.7676649123
  H         1.8367756246        7.8628762348        0.9293157894
  H         0.2358875862        7.5646266645        3.3142272848
  H         1.9455486869        7.1265132122        3.0691038058
  H         0.7671240441        6.0585114590        2.2529256104
 Pb         5.3330829254        5.0186674959       -0.2640909417
 Br         8.2073972103        4.6452775936       -1.0675863061
 Br         4.4681372182        7.5565456249        0.7808088689
 Br         6.7300565432        4.2402705352        2.0415560283
  C         7.4185541213        7.5672996421        2.7295364697
  N         7.4474671326        7.5153790973        1.2420544128
  H         6.8059088486        8.2194386395        0.8352866686
  H         7.1667802815        6.5955510677        0.8561506602
  H         8.3834728923        7.7486710274        0.8764020153
  H         6.9820016897        8.4930889113        3.0590006338
  H         8.4195462915        7.4979796575        3.1359772333
  H         6.8573030702        6.7254517010        3.0821789911
 Pb        -0.3842424527       -0.1707893574        4.3496398798
 Br         2.3694710751       -0.5180338257        3.4990472869
 Br         0.4396332426        2.4060077906        3.3512016968
 Br         1.1026400056        0.5742897861        6.5887886608
  C         3.1635824470        2.4271786548        7.2776848441
  N         3.1233735015        2.3750305251        5.7912042822
  H         3.7803319992        3.0643989663        5.3820273102
  H         2.1919319726        2.6318272262        5.4304161712
  H         3.3830024247        1.4504919436        5.4027006117
  H         2.1658896399        2.3556750386        7.6920157288
  H         3.6013162834        3.3538837182        7.6023793070
  H         3.7291610494        1.5861707126        7.6251035789
 Pb         5.2419950607       -0.1232946718        4.2902779091
 Br         8.1114664399        0.1153218382        5.1215326603
 Br         6.1102059169        2.4137692909        5.3322637895
 Br         3.8491618528       -0.8937951452        6.5982488516
  C         9.6230957333        1.9355052239        7.1916263667
  N         9.7070221461        2.7642972539        5.9753275134
  H         9.8321267822        3.7530919712        6.3074616108
  H         8.8255234950        2.7163966146        5.4342005342
  H        10.4667198634        2.3979145108        5.3545233360
  H         8.6105229826        1.9907255927        7.5781422267
  H        10.3164378656        2.4123664049        7.8898126803
  H         9.8027682295        0.9095798108        6.8057916156
 Pb        -0.3236123942        5.0191498977        4.2924950866
 Br         2.5464598746        4.6308197746        3.4880138945
 Br        -1.1937612171        7.5553260301        5.3333374561
 Br         1.0611921911        4.2347447704        6.6039018465
  C         1.7944329372        7.5728966429        7.3466795056
  N         1.7753316052        7.5199108067        5.8620343350
  H         1.0904120512        8.1968785188        5.4789091570
  H         1.5178991692        6.5932270389        5.4765699248
  H         2.6854363707        7.7982017668        5.4649343572
  H         1.3718796699        8.5022737931        7.6853863645
  H         2.8080656893        7.4993977144        7.7213912894
  H         1.2416706115        6.7334884232        7.7183128251
 Pb         5.3020580490        4.9681026254        4.3412061159
 Br         8.1174542265        5.2548262304        5.1213855367
 Br         4.4736901975        7.5470540264        3.3498834179
 Br         3.8104682961        5.7017050823        6.5831459981
  C         6.5981867939        7.0789583993        7.1881455390
  N         6.5135722334        7.9075490672        5.9731836265
  H         6.3926330780        8.8966733787        6.3082565101
  H         5.7517774276        7.5420576931        5.3537671399
  H         7.3934248330        7.8572898718        5.4299336828
  H         5.8990869598        7.5521371177        7.8825880954
  H         7.6083309445        7.1415388154        7.5782467814
  H         6.4255389745        6.0524286865        6.8007164746
      96
 i =      189, E =      -806.3505191575
 Pb        -0.4072746179       -0.1249628095       -0.2610755262
 Br         2.4672116852        0.1317991990        0.5710781919
 Br         0.4476186744        2.4125872517        0.7898495773
 Br        -1.7854320433       -0.9220680548        2.0454181392
  C         3.9719834498        1.9316492322        2.6379201815
  N         4.0559197159        2.7620529775        1.4233420285
  H         4.1882473699        3.7490024620        1.7587810795
  H         3.1730711267        2.7198994199        0.8842089116
  H         4.8135232107        2.3933691734        0.8005437313
  H         2.9604569811        1.9883381364        3.0268038793
  H         4.6679319837        2.4086860145        3.3336913263
  H         4.1486561190        0.9054390165        2.2504581863
 Pb         5.2802664084       -0.1705122369       -0.2096443585
 Br         8.0366252699       -0.5176280093       -1.0664951918
 Br         6.1059925786        2.4072391717       -1.2055455202
 Br         6.7704296394        0.5531976727        2.0347900838
  C         8.8127759191        2.4225899996        2.7240898602
  N         8.7760000327        2.3720843311        1.2362779601
  H         9.4036737202        3.0879253629        0.8261565551
  H         7.8350002061        2.5875653176        0.8738703941
  H         9.0713007382        1.4569337431        0.8489438676
  H         7.8130122008        2.3594172346        3.1353985619
  H         9.2571101404        3.3458792985        3.0508662524
  H         9.3705149066        1.5761878314        3.0721016188
 Pb        -0.3515412663        4.9688716119       -0.1988426440
 Br         2.4670871358        5.2355765948        0.5831560524
 Br        -1.1629056954        7.5458123344       -1.2066888191
 Br        -1.8398034464        5.7113312431        2.0371566215
  C         0.9498919974        7.0824772588        2.6437006459
  N         0.9270632907        7.9076398441        1.4226458569
  H         0.7878956923        8.8983893962        1.7415121512
  H         0.1956605700        7.5390317466        0.7677369980
  H         1.8369598056        7.8629830365        0.9291440654
  H         0.2363800202        7.5647841019        3.3143581636
  H         1.9459494982        7.1266695676        3.0690792590
  H         0.7675167586        6.0587051775        2.2529545287
 Pb         5.3336300497        5.0184400368       -0.2640201906
 Br         8.2079145300        4.6450029940       -1.0677951103
 Br         4.4684130392        7.5561748694        0.7808045170
 Br         6.7304309199        4.2398883357        2.0419506320
  C         7.4189541338        7.5671611840        2.7296637866
  N         7.4475381488        7.5153331283        1.2421546517
  H         6.8040675293        8.2179016503        0.8357023275
  H         7.1689127089        6.5948197815        0.8564351467
  H         8.3828975180        7.7508961851        0.8761374936
  H         6.9828267077        8.4931225478        3.0592717413
  H         8.4199656209        7.4973276446        3.1358543232
  H         6.8574275391        6.7255134163        3.0824074759
 Pb        -0.3838109315       -0.1707960273        4.3498842662
 Br         2.3699088587       -0.5179621145        3.4992211348
 Br         0.4401340663        2.4059162301        3.3513198939
 Br         1.1030665454        0.5742669977        6.5890505375
  C         3.1643810337        2.4270727561        7.2774754406
  N         3.1235519816        2.3748673434        5.7910390577
  H         3.7802717673        3.0643455244        5.3815817776
  H         2.1919266725        2.6317267427        5.4306278335
  H         3.3831683648        1.4503370951        5.4024632509
  H         2.1668364824        2.3556571740        7.6922639283
  H         3.6021781707        3.3538194826        7.6020841158
  H         3.7301483503        1.5860665957        7.6246663928
 Pb         5.2423955534       -0.1233663951        4.2902422154
 Br         8.1118863728        0.1150584899        5.1215107544
 Br         6.1105958037        2.4135676387        5.3325659248
 Br         3.8495630629       -0.8939057378        6.5982146464
  C         9.6233622357        1.9351978768        7.1917228771
  N         9.7073081296        2.7641409390        5.9754173150
  H         9.8331503896        3.7527763028        6.3076558344
  H         8.8256774036        2.7167244138        5.4345268078
  H        10.4666617573        2.3974097594        5.3543858864
  H         8.6106631780        1.9904050603        7.5780298434
  H        10.3166191201        2.4121998665        7.8899317114
  H         9.8034578857        0.9094101989        6.8055906250
 Pb        -0.3234014416        5.0190988203        4.2923684793
 Br         2.5465661796        4.6307848590        3.4880535650
 Br        -1.1936180199        7.5552533449        5.3332563792
 Br         1.0616566092        4.2345989123        6.6037861208
  C         1.7944859720        7.5730345073        7.3466468693
  N         1.7754136876        7.5199208737        5.8619829833
  H         1.0903582115        8.1965919948        5.4785942024
  H         1.5182082698        6.5931014522        5.4767395856
  H         2.6855442769        7.7981649750        5.4649394124
  H         1.3718700772        8.5022643550        7.6855092965
  H         2.8081307770        7.4995375402        7.7212850319
  H         1.2417422466        6.7335729826        7.7182741826
 Pb         5.3022074416        4.9679217363        4.3415626246
 Br         8.1177578742        5.2546614522        5.1214941907
 Br         4.4739684860        7.5468706728        3.3499692700
 Br         3.8106257824        5.7015821093        6.5834475179
  C         6.5985784306        7.0789973241        7.1881314260
  N         6.5135705030        7.9074170453        5.9731295746
  H         6.3921557977        8.8964498862        6.3082687560
  H         5.7518585196        7.5414950353        5.3538924760
  H         7.3933034587        7.8576980432        5.4296291887
  H         5.8998232865        7.5522382574        7.8828181028
  H         7.6089442108        7.1413791341        7.5778705830
  H         6.4259015052        6.0524781404        6.8007423502
      96
 i =      190, E =      -806.3505200389
 Pb        -0.4071998072       -0.1249778664       -0.2609173144
 Br         2.4674576072        0.1319217970        0.5711160936
 Br         0.4478994481        2.4126179300        0.7897789697
 Br        -1.7851431496       -0.9221521869        2.0456087025
  C         3.9722329645        1.9317609056        2.6379265382
  N         4.0557898593        2.7621202828        1.4231802701
  H         4.1883198088        3.7491030925        1.7583133454
  H         3.1726809139        2.7198277634        0.8845303663
  H         4.8131052603        2.3931697291        0.8001915806
  H         2.9608332393        1.9886392423        3.0269618967
  H         4.6682365991        2.4090177668        3.3334662182
  H         4.1488565344        0.9054760482        2.2505550903
 Pb         5.2805154430       -0.1705743625       -0.2093252683
 Br         8.0368310859       -0.5177519962       -1.0662255013
 Br         6.1065147029        2.4071538384       -1.2051452181
 Br         6.7707939962        0.5532249885        2.0348495390
  C         8.8135155361        2.4222712159        2.7239744472
  N         8.7763639764        2.3720617596        1.2362097712
  H         9.4044770319        3.0875630008        0.8261131467
  H         7.8354165011        2.5880151237        0.8738301537
  H         9.0712358953        1.4567804795        0.8487447518
  H         7.8139696052        2.3584275262        3.1355885437
  H         9.2576609897        3.3455791293        3.0508617470
  H         9.3716526213        1.5759283454        3.0714631037
 Pb        -0.3512285075        4.9689015186       -0.1989520875
 Br         2.4674202909        5.2357991233        0.5831346583
 Br        -1.1628649370        7.5458804922       -1.2065629095
 Br        -1.8394803188        5.7112597569        2.0370886089
  C         0.9503032772        7.0827439663        2.6436360558
  N         0.9273471180        7.9079725549        1.4225675562
  H         0.7883198647        8.8987091527        1.7416627852
  H         0.1958101012        7.5395087637        0.7677394240
  H         1.8372500498        7.8633646834        0.9289446896
  H         0.2368058436        7.5650156667        3.3143804771
  H         1.9464316323        7.1269102804        3.0689177040
  H         0.7678166263        6.0591098898        2.2528031763
 Pb         5.3342106901        5.0184128929       -0.2638909439
 Br         8.2084557424        4.6447577875       -1.0678183944
 Br         4.4687236777        7.5561087310        0.7809132446
 Br         6.7304793102        4.2396399699        2.0423568914
  C         7.4192810763        7.5669739496        2.7297764732
  N         7.4475789222        7.5153221756        1.2422468452
  H         6.8029613729        8.2170035490        0.8361464078
  H         7.1703242164        6.5945402484        0.8565084212
  H         8.3824570202        7.7524339914        0.8759837207
  H         6.9834658656        8.4931055369        3.0595129481
  H         8.4203340234        7.4966874220        3.1357496127
  H         6.8574917664        6.7254864710        3.0826104786
 Pb        -0.3833422841       -0.1708247092        4.3500486400
 Br         2.3703386636       -0.5178751433        3.4992701985
 Br         0.4406471884        2.4058654867        3.3514571674
 Br         1.1035593290        0.5741510031        6.5892143953
  C         3.1650973646        2.4269225534        7.2771916572
  N         3.1238000120        2.3747869595        5.7907616031
  H         3.7801746461        3.0644732512        5.3810935452
  H         2.1920460797        2.6314228499        5.4306827894
  H         3.3835286744        1.4503040852        5.4021157246
  H         2.1676368168        2.3557830589        7.6923474560
  H         3.6030499457        3.3535912293        7.6016782727
  H         3.7308787574        1.5859336562        7.6242070742
 Pb         5.2427323701       -0.1233544378        4.2901032096
 Br         8.1123029069        0.1149220482        5.1214659753
 Br         6.1108493483        2.4134534606        5.3326914075
 Br         3.8499413330       -0.8942098987        6.5980960942
  C         9.6238767762        1.9349269540        7.1915574918
  N         9.7076786401        2.7640376604        5.9753051292
  H         9.8342817078        3.7525352202        6.3076953885
  H         8.8257451074        2.7173222699        5.4349115158
  H        10.4665450505        2.3970044789        5.3539243423
  H         8.6111602766        1.9900210390        7.5777879937
  H        10.3170759134        2.4119731504        7.8898120938
  H         9.8042754844        0.9092481853        6.8052870296
 Pb        -0.3231137229        5.0191165038        4.2922976577
 Br         2.5467743132        4.6310126399        3.4881552062
 Br        -1.1935047701        7.5552842397        5.3331543577
 Br         1.0621047649        4.2346257924        6.6035618332
  C         1.7944706307        7.5732348226        7.3465899956
  N         1.7755031130        7.5200634576        5.8619063020
  H         1.0907566763        8.1967979458        5.4782111639
  H         1.5179484764        6.5933315740        5.4769451615
  H         2.6858009130        7.7976838111        5.4648848465
  H         1.3717334806        8.5024497629        7.6855542642
  H         2.8081069198        7.4999080091        7.7212058210
  H         1.2418791847        6.7337355237        7.7181557411
 Pb         5.3023495210        4.9678683138        4.3419941234
 Br         8.1180958026        5.2544430055        5.1216227362
 Br         4.4742500959        7.5468192789        3.3501025807
 Br         3.8106399714        5.7017273342        6.5837240290
  C         6.5989731355        7.0790552241        7.1879931518
  N         6.5137222677        7.9073879284        5.9729748740
  H         6.3918344399        8.8963551441        6.3079229998
  H         5.7523467836        7.5409308721        5.3536423179
  H         7.3935225432        7.8579852095        5.4294833669
  H         5.9006943717        7.5526200549        7.8827963854
  H         7.6094567386        7.1410634697        7.5774370537
  H         6.4257867173        6.0525363368        6.8006983356
      96
 i =      191, E =      -806.3505208701
 Pb        -0.4071170992       -0.1250083714       -0.2606613355
 Br         2.4676887776        0.1320059453        0.5712115900
 Br         0.4482302973        2.4126586088        0.7898284921
 Br        -1.7849911601       -0.9223559510        2.0458255741
  C         3.9725400970        1.9318360952        2.6379362608
  N         4.0557463234        2.7621733159        1.4230601660
  H         4.1885060789        3.7490732040        1.7581784607
  H         3.1722827666        2.7201755676        0.8849530711
  H         4.8125090904        2.3929827183        0.7997021597
  H         2.9611689147        1.9885252060        3.0270503010
  H         4.6684045109        2.4093214609        3.3333031305
  H         4.1492618519        0.9055639080        2.2504833894
 Pb         5.2808246518       -0.1705652099       -0.2090988462
 Br         8.0371308688       -0.5178545947       -1.0659577863
 Br         6.1070314341        2.4071511468       -1.2048233033
 Br         6.7712915106        0.5532437143        2.0348622307
  C         8.8142515125        2.4220740211        2.7238861427
  N         8.7768079718        2.3722001503        1.2360974025
  H         9.4052713608        3.0874109463        0.8261795378
  H         7.8359068789        2.5887012676        0.8736905932
  H         9.0712443886        1.4569174313        0.8485171373
  H         7.8148566111        2.3575959747        3.1357801891
  H         9.2583038769        3.3453634833        3.0509729307
  H         9.3728064631        1.5757835041        3.0708593819
 Pb        -0.3507790403        4.9689687059       -0.1989840156
 Br         2.4678719859        5.2361189595        0.5831990338
 Br        -1.1627806917        7.5459266975       -1.2063853613
 Br        -1.8391264358        5.7111734808        2.0370958526
  C         0.9505486827        7.0829625477        2.6436683409
  N         0.9275365915        7.9082698448        1.4225369901
  H         0.7886621800        8.8989893129        1.7417156420
  H         0.1958509667        7.5399160198        0.7677420437
  H         1.8374798147        7.8635671914        0.9288881967
  H         0.2369686304        7.5652311099        3.3143507526
  H         1.9468120256        7.1272047794        3.0687699399
  H         0.7679700926        6.0594949600        2.2526767333
 Pb         5.3347393048        5.0184498858       -0.2636867212
 Br         8.2090453101        4.6446753555       -1.0677760640
 Br         4.4690627717        7.5562246070        0.7810436065
 Br         6.7305093459        4.2393257095        2.0428025013
  C         7.4196112729        7.5666267897        2.7298718057
  N         7.4477011676        7.5152291478        1.2423971833
  H         6.8021116988        8.2161948277        0.8365868446
  H         7.1717465557        6.5942137997        0.8564189465
  H         8.3820947890        7.7537422745        0.8760405279
  H         6.9839882378        8.4927799674        3.0596679725
  H         8.4206307545        7.4959792436        3.1357492350
  H         6.8575777344        6.7253303268        3.0826442981
 Pb        -0.3829954099       -0.1708214172        4.3501672605
 Br         2.3706508121       -0.5179418647        3.4993333527
 Br         0.4412100712        2.4058758119        3.3516437582
 Br         1.1040814625        0.5741509107        6.5893606212
  C         3.1656913849        2.4267384644        7.2769632109
  N         3.1240091639        2.3747466589        5.7904900645
  H         3.7801400399        3.0646655394        5.3807548071
  H         2.1921123199        2.6312110015        5.4306371922
  H         3.3838685916        1.4503672747        5.4017520877
  H         2.1682651749        2.3558967473        7.6923534677
  H         3.6038076749        3.3533845719        7.6013061289
  H         3.7315352245        1.5857574559        7.6239152739
 Pb         5.2430243065       -0.1233310205        4.2899419526
 Br         8.1127357353        0.1149783946        5.1213665179
 Br         6.1110705017        2.4134095257        5.3328579063
 Br         3.8504464383       -0.8944355697        6.5979341356
  C         9.6244387140        1.9347508689        7.1913322838
  N         9.7081527216        2.7640137171        5.9752054082
  H         9.8354131323        3.7523718631        6.3076674290
  H         8.8259504867        2.7180392223        5.4353188135
  H        10.4663981614        2.3966676899        5.3533000429
  H         8.6117776918        1.9895706044        7.5775180951
  H        10.3176473664        2.4118247091        7.8895351356
  H         9.8052391411        0.9091046536        6.8050670041
 Pb        -0.3228121800        5.0191868215        4.2923847365
 Br         2.5471285964        4.6313571361        3.4882074264
 Br        -1.1933970763        7.5553781604        5.3330996574
 Br         1.0628273665        4.2347009875        6.6034261329
  C         1.7945269133        7.5734970219        7.3466023171
  N         1.7755791891        7.5201167456        5.8618897085
  H         1.0912033743        8.1970172625        5.4778151274
  H         1.5177015611        6.5933115183        5.4770922455
  H         2.6861332168        7.7971305514        5.4648597521
  H         1.3715425595        8.5026297292        7.6853710006
  H         2.8081535899        7.5002845868        7.7213050375
  H         1.2418841147        6.7340387198        7.7181943721
 Pb         5.3026046583        4.9679178171        4.3424983659
 Br         8.1185402189        5.2542364701        5.1218877549
 Br         4.4745787607        7.5468110337        3.3502828794
 Br         3.8107538813        5.7019581930        6.5840484916
  C         6.5992310064        7.0792387088        7.1878329270
  N         6.5139927617        7.9074316636        5.9727606590
  H         6.3915040632        8.8963795744        6.3076847726
  H         5.7528829924        7.5405539206        5.3533286490
  H         7.3940016372        7.8582824940        5.4294207098
  H         5.9014966802        7.5531648579        7.8828482990
  H         7.6099420045        7.1407422130        7.5769858686
  H         6.4255484208        6.0526859891        6.8006447669
      96
 i =      192, E =      -806.3505208701
 Pb        -0.4071170992       -0.1250083714       -0.2606613355
 Br         2.4676887776        0.1320059453        0.5712115900
 Br         0.4482302973        2.4126586088        0.7898284921
 Br        -1.7849911601       -0.9223559510        2.0458255741
  C         3.9725400970        1.9318360952        2.6379362608
  N         4.0557463234        2.7621733159        1.4230601660
  H         4.1885060789        3.7490732040        1.7581784607
  H         3.1722827666        2.7201755676        0.8849530711
  H         4.8125090904        2.3929827183        0.7997021597
  H         2.9611689147        1.9885252060        3.0270503010
  H         4.6684045109        2.4093214609        3.3333031305
  H         4.1492618519        0.9055639080        2.2504833894
 Pb         5.2808246518       -0.1705652099       -0.2090988462
 Br         8.0371308688       -0.5178545947       -1.0659577863
 Br         6.1070314341        2.4071511468       -1.2048233033
 Br         6.7712915106        0.5532437143        2.0348622307
  C         8.8142515125        2.4220740211        2.7238861427
  N         8.7768079718        2.3722001503        1.2360974025
  H         9.4052713608        3.0874109463        0.8261795378
  H         7.8359068789        2.5887012676        0.8736905932
  H         9.0712443886        1.4569174313        0.8485171373
  H         7.8148566111        2.3575959747        3.1357801891
  H         9.2583038769        3.3453634833        3.0509729307
  H         9.3728064631        1.5757835041        3.0708593819
 Pb        -0.3507790403        4.9689687059       -0.1989840156
 Br         2.4678719859        5.2361189595        0.5831990338
 Br        -1.1627806917        7.5459266975       -1.2063853613
 Br        -1.8391264358        5.7111734808        2.0370958526
  C         0.9505486827        7.0829625477        2.6436683409
  N         0.9275365915        7.9082698448        1.4225369901
  H         0.7886621800        8.8989893129        1.7417156420
  H         0.1958509667        7.5399160198        0.7677420437
  H         1.8374798147        7.8635671914        0.9288881967
  H         0.2369686304        7.5652311099        3.3143507526
  H         1.9468120256        7.1272047794        3.0687699399
  H         0.7679700926        6.0594949600        2.2526767333
 Pb         5.3347393048        5.0184498858       -0.2636867212
 Br         8.2090453101        4.6446753555       -1.0677760640
 Br         4.4690627717        7.5562246070        0.7810436065
 Br         6.7305093459        4.2393257095        2.0428025013
  C         7.4196112729        7.5666267897        2.7298718057
  N         7.4477011676        7.5152291478        1.2423971833
  H         6.8021116988        8.2161948277        0.8365868446
  H         7.1717465557        6.5942137997        0.8564189465
  H         8.3820947890        7.7537422745        0.8760405279
  H         6.9839882378        8.4927799674        3.0596679725
  H         8.4206307545        7.4959792436        3.1357492350
  H         6.8575777344        6.7253303268        3.0826442981
 Pb        -0.3829954099       -0.1708214172        4.3501672605
 Br         2.3706508121       -0.5179418647        3.4993333527
 Br         0.4412100712        2.4058758119        3.3516437582
 Br         1.1040814625        0.5741509107        6.5893606212
  C         3.1656913849        2.4267384644        7.2769632109
  N         3.1240091639        2.3747466589        5.7904900645
  H         3.7801400399        3.0646655394        5.3807548071
  H         2.1921123199        2.6312110015        5.4306371922
  H         3.3838685916        1.4503672747        5.4017520877
  H         2.1682651749        2.3558967473        7.6923534677
  H         3.6038076749        3.3533845719        7.6013061289
  H         3.7315352245        1.5857574559        7.6239152739
 Pb         5.2430243065       -0.1233310205        4.2899419526
 Br         8.1127357353        0.1149783946        5.1213665179
 Br         6.1110705017        2.4134095257        5.3328579063
 Br         3.8504464383       -0.8944355697        6.5979341356
  C         9.6244387140        1.9347508689        7.1913322838
  N         9.7081527216        2.7640137171        5.9752054082
  H         9.8354131323        3.7523718631        6.3076674290
  H         8.8259504867        2.7180392223        5.4353188135
  H        10.4663981614        2.3966676899        5.3533000429
  H         8.6117776918        1.9895706044        7.5775180951
  H        10.3176473664        2.4118247091        7.8895351356
  H         9.8052391411        0.9091046536        6.8050670041
 Pb        -0.3228121800        5.0191868215        4.2923847365
 Br         2.5471285964        4.6313571361        3.4882074264
 Br        -1.1933970763        7.5553781604        5.3330996574
 Br         1.0628273665        4.2347009875        6.6034261329
  C         1.7945269133        7.5734970219        7.3466023171
  N         1.7755791891        7.5201167456        5.8618897085
  H         1.0912033743        8.1970172625        5.4778151274
  H         1.5177015611        6.5933115183        5.4770922455
  H         2.6861332168        7.7971305514        5.4648597521
  H         1.3715425595        8.5026297292        7.6853710006
  H         2.8081535899        7.5002845868        7.7213050375
  H         1.2418841147        6.7340387198        7.7181943721
 Pb         5.3026046583        4.9679178171        4.3424983659
 Br         8.1185402189        5.2542364701        5.1218877549
 Br         4.4745787607        7.5468110337        3.3502828794
 Br         3.8107538813        5.7019581930        6.5840484916
  C         6.5992310064        7.0792387088        7.1878329270
  N         6.5139927617        7.9074316636        5.9727606590
  H         6.3915040632        8.8963795744        6.3076847726
  H         5.7528829924        7.5405539206        5.3533286490
  H         7.3940016372        7.8582824940        5.4294207098
  H         5.9014966802        7.5531648579        7.8828482990
  H         7.6099420045        7.1407422130        7.5769858686
  H         6.4255484208        6.0526859891        6.8006447669
      96
 i =        1, E =      -803.9094316177
 Pb         0.0032575577       -0.0491921592        0.1375638509
 Br         2.8567770556        0.1235878123        0.2945658318
 Br        -0.0050755359        2.8662441290        0.3716477864
 Br        -0.0047841253       -0.2568373410        3.0479623047
  C         2.9059627922        2.6907679756        3.4719181045
  N         2.9046090087        3.2797782421        2.1313394960
  H         2.9058306871        4.2934524296        2.1446597036
  H         2.0758721281        3.0048042240        1.6010666591
  H         3.7330729379        3.0047060136        1.6003336052
  H         2.0227735134        3.0126987940        3.9930370447
  H         3.7881303828        3.0129372123        3.9918295708
  H         2.9055393857        1.6227925086        3.3757096199
 Pb         5.8157497429       -0.0447368171        0.1548322887
 Br         8.7697170088        0.1224485566        0.3005023628
 Br         5.8099490954        2.8754479823        0.3724669365
 Br         5.8149976585       -0.2573145638        3.0541041046
  C         8.7173624022        2.6906225607        3.4719989720
  N         8.7170061230        3.2805935680        2.1317687326
  H         8.7169948723        4.2945760139        2.1425630872
  H         7.8899617695        3.0044654135        1.5996507197
  H         9.5441215272        3.0046170331        1.6012603331
  H         7.8364095762        3.0135253956        3.9930770402
  H         9.6029180771        3.0114378658        3.9902146293
  H         8.7158626017        1.6227567624        3.3752759402
 Pb         0.0033217654        5.8762905091        0.1573782344
 Br         2.8642347465        6.0467625708        0.2900884746
 Br        -0.0047695839        8.8635282503        0.3810542097
 Br        -0.0042008145        5.6722240289        3.0528550397
  C         2.9054661082        8.6144247950        3.4696316596
  N         2.9042026167        9.2038342354        2.1292839066
  H         2.9051491350       10.2172393591        2.1454487093
  H         2.0746774346        8.9265883428        1.6005546908
  H         3.7334042332        8.9262159313        1.5999836608
  H         2.0224408579        8.9327021034        3.9927442858
  H         3.7891851144        8.9326025108        3.9917747011
  H         2.9054113492        7.5466461730        3.3757703055
 Pb         5.8151682647        5.8772720663        0.1770689927
 Br         8.7661051508        6.0496173930        0.2974768863
 Br         5.8139335167        8.8625171084        0.3815991479
 Br         5.8115361134        5.6718964993        3.0567194916
  C         8.7181088910        8.6144136050        3.4698204811
  N         8.7170876394        9.2056072428        2.1296119851
  H         8.7152593289       10.2182891798        2.1453665632
  H         7.8887908536        8.9255483362        1.5994911870
  H         9.5440857039        8.9246092082        1.6010636424
  H         7.8349253007        8.9332580989        3.9928003301
  H         9.6030090307        8.9321266561        3.9901661721
  H         8.7156637105        7.5466724176        3.3750738664
 Pb         0.0025486930       -0.0635117118        6.0178636742
 Br         2.8706144846        0.1233438255        6.1466316125
 Br        -0.0038646037        2.8810115767        6.2218121607
 Br        -0.0085321777       -0.2625843852        8.9953218767
  C         2.9054986508        2.6911019061        9.3225613175
  N         2.9044804329        3.2801641908        7.9821147948
  H         2.9055938413        4.2939171955        7.9966814609
  H         2.0750290788        3.0040407989        7.4537303812
  H         3.7335974997        3.0037678122        7.4529921988
  H         2.0238198448        3.0127287821        9.8458745380
  H         3.7878402413        3.0122495257        9.8451956516
  H         2.9054657236        1.6234943325        9.2255918572
 Pb         5.8122389728       -0.0555694566        6.0257290834
 Br         8.7655627229        0.1219906390        6.1526587001
 Br         5.8104244096        2.8883133722        6.2221122183
 Br         5.8147595836       -0.2644081325        8.9912065600
  C         8.7179717340        2.6908158561        9.3229134298
  N         8.7169526252        3.2806304891        7.9828343346
  H         8.7161631786        4.2946231091        7.9946824747
  H         7.8893334303        3.0036867963        7.4521303726
  H         9.5446566553        3.0038056427        7.4537589152
  H         7.8367342161        3.0129322778        9.8465500311
  H         9.6019968760        3.0114478393        9.8431677750
  H         8.7169033412        1.6233447588        9.2251739520
 Pb         0.0013877848        5.8574252056        6.0245691953
 Br         2.8787247168        6.0468500267        6.1417745738
 Br        -0.0071580412        8.8618244684        6.2284689480
 Br        -0.0093955134        5.6669488859        8.9985355247
  C         2.9053824525        8.6149045182        9.3208757311
  N         2.9042586311        9.2043368604        7.9805280362
  H         2.9056337246       10.2178226918        7.9973645399
  H         2.0746631648        8.9250591528        7.4530491225
  H         3.7336986669        8.9253302631        7.4524036672
  H         2.0234175271        8.9332280636        9.8454811764
  H         3.7881459567        8.9328053355        9.8445134565
  H         2.9053899016        7.5472437114        9.2257485704
 Pb         5.8097586941        5.8573513552        6.0288332992
 Br         8.7639416962        6.0491287104        6.1516200535
 Br         5.8129265720        8.8631670733        6.2290712236
 Br         5.8123316914        5.6670943322        8.9959048044
  C         8.7183347742        8.6147074797        9.3209088957
  N         8.7169652244        9.2051895560        7.9808878050
  H         8.7150991445       10.2188533029        7.9973437493
  H         7.8885637617        8.9244055714        7.4520390120
  H         9.5444980762        8.9239492677        7.4535296302
  H         7.8364222371        8.9333027718        9.8453426560
  H         9.6018304509        8.9331825740        9.8429552208
  H         8.7165358286        7.5471988184        9.2250337343
      96
 i =        2, E =      -804.1966248391
 Pb        -0.0357338872       -0.0969190432        0.1173297352
 Br         2.7996962036        0.1090472262        0.2657943385
 Br        -0.0125271697        2.7963202469        0.3414948127
 Br        -0.0149972260       -0.2351801868        2.9761661946
  C         2.8538456837        2.6362367353        3.4121858009
  N         2.8524067784        3.2155551529        2.0888507034
  H         2.8546248216        4.2137589887        2.1028371190
  H         2.0341001815        2.9434048819        1.5674399440
  H         3.6706611313        2.9432541799        1.5667958726
  H         1.9828835504        2.9545975574        3.9272653030
  H         3.7241356076        2.9552053058        3.9258631537
  H         2.8542145363        1.5834045424        3.3188570010
 Pb         5.7086364378       -0.0795688436        0.1501683810
 Br         8.6812930219        0.1102785819        0.2812472063
 Br         5.7072584034        2.8065544808        0.3437710906
 Br         5.7140820237       -0.2353216613        2.9930148537
  C         8.5617089353        2.6363869294        3.4119403979
  N         8.5606413594        3.2172147597        2.0890002925
  H         8.5596037065        4.2161428576        2.0978468362
  H         7.7455265327        2.9425124704        1.5644567904
  H         9.3772125099        2.9438982037        1.5687579211
  H         7.6936882080        2.9569200617        3.9278545843
  H         9.4368688404        2.9519654900        3.9226536920
  H         8.5576158242        1.5836847173        3.3178100226
 Pb        -0.0360870612        5.7458294041        0.1533857709
 Br         2.8123709614        5.9200051391        0.2560109257
 Br        -0.0097437523        8.7418572890        0.3617769064
 Br        -0.0132476657        5.5817766950        2.9918203147
  C         2.8534219039        8.4420269221        3.4086156718
  N         2.8517294043        9.0216827463        2.0851826876
  H         2.8537974679       10.0194278402        2.1028974067
  H         2.0318832126        8.7457269702        1.5663575215
  H         3.6716334851        8.7454632967        1.5660784279
  H         1.9816046441        8.7526992317        3.9269203771
  H         3.7261087984        8.7527048025        3.9256684740
  H         2.8539955169        7.3894263037        3.3177151868
 Pb         5.7033428917        5.7528661833        0.1838411823
 Br         8.6757295564        5.9237839402        0.2752148876
 Br         5.7121720024        8.7418971311        0.3636944279
 Br         5.7090860381        5.5810347328        3.0074075222
  C         8.5621269972        8.4421986727        3.4085546965
  N         8.5611853161        9.0244691237        2.0854511689
  H         8.5566853882       10.0221128243        2.1022957064
  H         7.7436913975        8.7435751761        1.5641836739
  H         9.3769503511        8.7429061616        1.5680979474
  H         7.6907248438        8.7542717870        3.9270734327
  H         9.4370559680        8.7515006804        3.9223785508
  H         8.5573418330        7.3897393072        3.3164834321
 Pb        -0.0269034222       -0.1160673172        5.9330421684
 Br         2.8096359168        0.1088985209        6.0141505271
 Br        -0.0105144361        2.8009289636        6.0877801062
 Br        -0.0159704865       -0.2455832743        8.8875063236
  C         2.8533887094        2.6370649163        9.1568837332
  N         2.8523207093        3.2164110467        7.8332815718
  H         2.8542040539        4.2147837926        7.8489234108
  H         2.0327450092        2.9417212380        7.3155190360
  H         3.6718682106        2.9416788489        7.3147933010
  H         1.9844022552        2.9538917456        9.6759890426
  H         3.7232536076        2.9534599151        9.6750140274
  H         2.8538046887        1.5847302850        9.0609314256
 Pb         5.7049264000       -0.0977337391        5.9454662683
 Br         8.6740264897        0.1076850347        6.0300781861
 Br         5.7065556476        2.8106465702        6.0911550514
 Br         5.7144740274       -0.2472370643        8.8798543961
  C         8.5621926379        2.6368763333        9.1568723195
  N         8.5605572485        3.2174530981        7.8338708781
  H         8.5576242155        4.2163968347        7.8440407705
  H         7.7442344781        2.9414165534        7.3120894670
  H         9.3784122943        2.9429482328        7.3163501953
  H         7.6942763517        2.9542687050        9.6772646011
  H         9.4352135237        2.9513779985        9.6711954328
  H         8.5595992529        1.5846939714        9.0603141973
 Pb        -0.0253601397        5.7209874855        5.9446474708
 Br         2.8209034735        5.9173043169        6.0032521504
 Br        -0.0147873020        8.7402675162        6.1014484026
 Br        -0.0159320710        5.5712654512        8.8927143655
  C         2.8533357526        8.4429664031        9.1536535563
  N         2.8517780482        9.0225619002        7.8299866794
  H         2.8539534729       10.0204538904        7.8486145702
  H         2.0314766628        8.7430229942        7.3138799622
  H         3.6723873093        8.7434920254        7.3135481937
  H         1.9835904616        8.7534701750        9.6750070912
  H         3.7240841449        8.7530282324        9.6738348600
  H         2.8536571128        7.3905859080        9.0600939845
 Pb         5.6979541811        5.7281614834        5.9526017506
 Br         8.6706040133        5.9213307929        6.0256723326
 Br         5.7116406733        8.7403006310        6.1038732266
 Br         5.7108771363        5.5711617455        8.8876982021
  C         8.5627171284        8.4428187535        9.1533481728
  N         8.5608129591        9.0243589650        7.8302313446
  H         8.5556216699       10.0227257770        7.8480168860
  H         7.7427769074        8.7418878018        7.3115732673
  H         9.3780991878        8.7418836294        7.3153199263
  H         7.6932607637        8.7537570795        9.6747492391
  H         9.4350303731        8.7533613903        9.6705735860
  H         8.5591925200        7.3906449541        9.0589992673
      96
 i =        3, E =      -804.4882176557
 Pb        -0.0763587314       -0.1458606357        0.0930220230
 Br         2.7232508456        0.0864421473        0.2289585771
 Br        -0.0271041105        2.7180170511        0.3012808505
 Br        -0.0304105812       -0.2170595196        2.9124244842
  C         2.8026474442        2.5812688158        3.3561210052
  N         2.8030736462        3.1533353983        2.0477058736
  H         2.8037355599        4.1389440944        2.0609808265
  H         1.9927151881        2.8824325175        1.5336001528
  H         3.6112868460        2.8809224483        1.5313216015
  H         1.9408028876        2.8975768923        3.8650824920
  H         3.6633070296        2.8991154782        3.8642949654
  H         2.8033837731        1.5405362529        3.2642167155
 Pb         5.6205660964       -0.1247000723        0.1360782729
 Br         8.6019381105        0.0933097215        0.2588870991
 Br         5.6040059920        2.7361679186        0.3071233075
 Br         5.6138662178       -0.2161597494        2.9373377495
  C         8.4065948860        2.5817490999        3.3555519799
  N         8.4051709776        3.1556978373        2.0474451368
  H         8.4030092330        4.1424397264        2.0529245461
  H         7.6006889300        2.8800917067        1.5280431995
  H         9.2126555850        2.8833514582        1.5347604852
  H         7.5491053606        2.9019233975        3.8670755000
  H         9.2741872607        2.8932433911        3.8589454445
  H         8.3998718069        1.5411256862        3.2626766009
 Pb        -0.0765814421        5.6308381613        0.1364136226
 Br         2.7332592112        5.7914340686        0.2139788753
 Br        -0.0187505406        8.6207667274        0.3345048690
 Br        -0.0263967022        5.4931482337        2.9349425274
  C         2.8022944967        8.2686782261        3.3517936976
  N         2.8020892064        8.8395714107        2.0423480698
  H         2.8026028068        9.8248020446        2.0599705230
  H         1.9891528079        8.5654977784        1.5316681340
  H         3.6131390658        8.5637967710        1.5299176376
  H         1.9385369505        8.5738153378        3.8648667432
  H         3.6662683806        8.5743073919        3.8639124280
  H         2.8030542204        7.2283579717        3.2612136693
 Pb         5.6174531441        5.6396308726        0.1780189107
 Br         8.5947073553        5.7969286886        0.2492876612
 Br         5.6108656821        8.6245666344        0.3394302818
 Br         5.6061438797        5.4923789434        2.9575975279
  C         8.4064986537        8.2690997833        3.3512484858
  N         8.4061003536        8.8434155949        2.0422143326
  H         8.3984476301        9.8291558391        2.0580800555
  H         7.5976595651        8.5614683602        1.5274367158
  H         9.2126423826        8.5611752339        1.5335348316
  H         7.5445866430        8.5768348849        3.8656133604
  H         9.2745642077        8.5716434556        3.8585537851
  H         8.3996477336        7.2289361798        3.2596739304
 Pb        -0.0662999563       -0.1728045404        5.8580397975
 Br         2.7394312852        0.0859933520        5.8838782082
 Br        -0.0226598297        2.7157634639        5.9545904273
 Br        -0.0253955384       -0.2296006349        8.7948369429
  C         2.8022719185        2.5821819154        8.9976692329
  N         2.8028640646        3.1547757527        7.6887601629
  H         2.8031012679        4.1405790978        7.7037558256
  H         1.9908067036        2.8798695495        7.1799249796
  H         3.6129404575        2.8789104369        7.1774117068
  H         1.9426291805        2.8959434353        9.5119761564
  H         3.6620340546        2.8957188488        9.5116654954
  H         2.8025198035        1.5420863150        8.9007309707
 Pb         5.6154046638       -0.1477235084        5.8723787592
 Br         8.5913192494        0.0881095381        5.9094063121
 Br         5.6036319898        2.7322848622        5.9601653968
 Br         5.6140444006       -0.2308846199        8.7860966904
  C         8.4070479361        2.5822602371        8.9971977004
  N         8.4046168025        3.1562731122        7.6889025971
  H         8.3998033394        4.1430009792        7.6956075384
  H         7.5986396152        2.8782419813        7.1733821204
  H         9.2141337806        2.8822938825        7.1802960260
  H         7.5498438689        2.8969171194        9.5145432972
  H         9.2720081837        2.8919153491        9.5056936606
  H         8.4026880065        1.5422845861        8.8997720494
 Pb        -0.0625926412        5.6014916665        5.8724480870
 Br         2.7495586708        5.7869273565        5.8668931895
 Br        -0.0249360917        8.6187661230        5.9736969774
 Br        -0.0239265639        5.4763930607        8.8035619416
  C         2.8020637696        8.2697728174        8.9933438172
  N         2.8020284621        8.8412508844        7.6837157663
  H         2.8027360666        9.8266266245        7.7014813584
  H         1.9885652057        8.5615564697        7.1770287918
  H         3.6140450772        8.5610991804        7.1751508211
  H         1.9412201533        8.5746378569        9.5107545743
  H         3.6634534141        8.5742787305        9.5098449499
  H         2.8022948733        7.2297752001        8.8984024334
 Pb         5.6095850279        5.6111271972        5.8822213910
 Br         8.5843653811        5.7921684930        5.9013953172
 Br         5.6102980463        8.6197455198        5.9778749005
 Br         5.6080371069        5.4764786035        8.7969636694
  C         8.4075591017        8.2697941668        8.9925495439
  N         8.4052078201        8.8438257705        7.6834948205
  H         8.3966462286        9.8300199926        7.6998294114
  H         7.5962296136        8.5587523957        7.1723573808
  H         9.2141286558        8.5600263397        7.1782313155
  H         7.5478436236        8.5753388563        9.5109125879
  H         9.2718586101        8.5741567686        9.5045537973
  H         8.4023194638        7.2300167648        8.8969015646
      96
 i =        4, E =      -804.7474408171
 Pb        -0.1287155637       -0.1842095392        0.0798592198
 Br         2.6823954548        0.0554827027        0.1882712502
 Br        -0.0507515013        2.6491181675        0.2528490873
 Br        -0.0506037273       -0.2036163562        2.8477403001
  C         2.7565592229        2.5279451134        3.2901336154
  N         2.7540673122        3.0894113654        1.9954082364
  H         2.7601713327        4.0647206471        2.0125853339
  H         1.9484678222        2.8206406356        1.4907318630
  H         3.5612637663        2.8201929424        1.4917055928
  H         1.9016191274        2.8410961378        3.7949090899
  H         3.6106848951        2.8431406288        3.7942048160
  H         2.7592714608        1.4973212607        3.2028602208
 Pb         5.5500537040       -0.1634309944        0.1224459530
 Br         8.5293945395        0.0710842060        0.2331859573
 Br         5.5133139596        2.6688386209        0.2611435045
 Br         5.5234198265       -0.2007667776        2.8778453855
  C         8.2708458568        2.5281829114        3.2897078873
  N         8.2701208247        3.0917468580        1.9952339393
  H         8.2665436545        4.0685118083        2.0024273420
  H         7.4704583871        2.8168648045        1.4852546348
  H         9.0741747910        2.8228820474        1.4938250776
  H         7.4215932955        2.8475045559        3.7983428140
  H         9.1336593425        2.8342792824        3.7869338058
  H         8.2611153608        1.4977009345        3.2010051316
 Pb        -0.1370336315        5.5215369454        0.1212614845
 Br         2.6948723680        5.6605448580        0.1667989097
 Br        -0.0313354701        8.4858479516        0.2990573202
 Br        -0.0452491575        5.4111993650        2.8729083575
  C         2.7567668190        8.0979429049        3.2848090996
  N         2.7529520506        8.6584153958        1.9889764562
  H         2.7578085379        9.6333026855        2.0108762405
  H         1.9443990448        8.3856045238        1.4883156747
  H         3.5627288203        8.3840692220        1.4897705597
  H         1.8991345540        8.3968355396        3.7941981306
  H         3.6147945116        8.3972129342        3.7940061345
  H         2.7587853528        7.0678477898        3.1981805381
 Pb         5.5417732252        5.5354462459        0.1642036290
 Br         8.5274094122        5.6725609770        0.2206549355
 Br         5.5269976375        8.4904911299        0.3061039910
 Br         5.5142308251        5.4114057653        2.8998420872
  C         8.2708559779        8.0983817489        3.2840690489
  N         8.2708660185        8.6627489990        1.9885058386
  H         8.2592838721        9.6384971610        2.0075084036
  H         7.4665065173        8.3790058880        1.4847799059
  H         9.0736782023        8.3800529973        1.4926698606
  H         7.4160202362        8.4010362431        3.7958575846
  H         9.1345075583        8.3929833213        3.7865823428
  H         8.2611167293        7.0684372611        3.1960354209
 Pb        -0.1136829260       -0.2117145211        5.7688612693
 Br         2.6877741595        0.0560909867        5.7466565833
 Br        -0.0389995159        2.6473126179        5.8106914800
 Br        -0.0353541122       -0.2173845482        8.6774255121
  C         2.7564547819        2.5272220873        8.8178703325
  N         2.7532204098        3.0917671718        7.5243443548
  H         2.7586035929        4.0672173397        7.5391383676
  H         1.9468353821        2.8184379547        7.0236868622
  H         3.5611403119        2.8184018587        7.0242308995
  H         1.9036107904        2.8390897406        9.3267337301
  H         3.6097443970        2.8384037396        9.3271695351
  H         2.7580006304        1.4977216388        8.7202219072
 Pb         5.5495949932       -0.1864336340        5.7808405711
 Br         8.5212735473        0.0630264371        5.7769540299
 Br         5.5185148775        2.6571399621        5.8148299647
 Br         5.5237672133       -0.2180644326        8.6727692449
  C         8.2715974960        2.5274839447        8.8169493659
  N         8.2684677166        3.0930887385        7.5236893245
  H         8.2615805380        4.0696947531        7.5284030730
  H         7.4682739748        2.8146087812        7.0165411029
  H         9.0741176476        2.8221466358        7.0255774506
  H         7.4223198689        2.8405475125        9.3307957190
  H         9.1316141945        2.8326958151        9.3190068645
  H         8.2649142748        1.4980869299        8.7186287532
 Pb        -0.1244565703        5.4851406650        5.7834617658
 Br         2.7072817850        5.6591743825        5.7266487557
 Br        -0.0410331095        8.4703795115        5.8339132545
 Br        -0.0322773203        5.3858898231        8.6883965763
  C         2.7558891463        8.0981702877        8.8117726133
  N         2.7534450566        8.6613220039        7.5171573830
  H         2.7593005744        9.6362651236        7.5353177292
  H         1.9454318378        8.3807338852        7.0200383169
  H         3.5633967586        8.3815593644        7.0208430681
  H         1.9016645143        8.3977107437        9.3256399809
  H         3.6114534903        8.3969365699        9.3243454209
  H         2.7576783090        7.0687449966        8.7165199272
 Pb         5.5426132425        5.5018270523        5.7900952728
 Br         8.5174991123        5.6655263323        5.7668738989
 Br         5.5218251119        8.4825020361        5.8360035907
 Br         5.5162693487        5.3852676157        8.6857843691
  C         8.2720301396        8.0983017070        8.8104390154
  N         8.2700848794        8.6641927554        7.5160979687
  H         8.2575156684        9.6402301300        7.5323642881
  H         7.4660478124        8.3760478522        7.0153002956
  H         9.0748407007        8.3797712724        7.0226229871
  H         7.4194340544        8.3987195404        9.3263489808
  H         9.1312740103        8.3963367721        9.3172677708
  H         8.2646201938        7.0690378619        8.7145796973
      96
 i =        5, E =      -804.9597706316
 Pb        -0.1384031071       -0.2030791826        0.0501430957
 Br         2.6200071278        0.0153311857        0.1404464589
 Br        -0.0834020758        2.5974840097        0.2009758530
 Br        -0.0818085166       -0.1936469933        2.8095334201
  C         2.6993966732        2.4782733038        3.2268576227
  N         2.6955676361        3.0335939802        1.9420478440
  H         2.7052046531        4.0040515721        1.9609371341
  H         1.8970942861        2.7651151756        1.4435540403
  H         3.4980183278        2.7645526538        1.4467152529
  H         1.8537597118        2.7923714493        3.7287219190
  H         3.5462574483        2.7959843129        3.7262990639
  H         2.7052631170        1.4523175066        3.1433227744
 Pb         5.4576276440       -0.1893878633        0.0916510799
 Br         8.4092405909        0.0397915378        0.2017979193
 Br         5.4098057980        2.6178004836        0.2068752251
 Br         5.4217408811       -0.1882464483        2.8360491676
  C         8.1075308010        2.4786013882        3.2263286675
  N         8.1065041450        3.0359534031        1.9415437766
  H         8.1010189719        4.0079848351        1.9495812792
  H         7.3143178080        2.7590858342        1.4376192797
  H         8.9053201118        2.7688228257        1.4492113902
  H         7.2681581359        2.8030004361        3.7325222019
  H         8.9633992261        2.7834170775        3.7182901321
  H         8.0922298996        1.4526990181        3.1411911154
 Pb        -0.1408826463        5.4318449648        0.0882462098
 Br         2.6140168729        5.5450816648        0.1140207852
 Br        -0.0562977084        8.3487113599        0.2584829802
 Br        -0.0784880279        5.3486357598        2.8376953890
  C         2.7001319636        7.9457185141        3.2200273705
  N         2.6947939797        8.5026037651        1.9349098224
  H         2.7027718787        9.4723604746        1.9579467581
  H         1.8935185672        8.2252853627        1.4418383770
  H         3.4986424060        8.2235182486        1.4448258544
  H         1.8508317878        8.2411256917        3.7277453112
  H         3.5513388519        8.2419324319        3.7258553865
  H         2.7046511763        6.9201444215        3.1365576903
 Pb         5.4562433195        5.4428151977        0.1252402568
 Br         8.4119680338        5.5603064046        0.1861177009
 Br         5.4239015750        8.3596437941        0.2649046271
 Br         5.4129183934        5.3510294248        2.8611935009
  C         8.1070228844        7.9463877424        3.2191597802
  N         8.1075978376        8.5070724355        1.9341034586
  H         8.0917051846        9.4782699016        1.9536985210
  H         7.3113144367        8.2156555839        1.4379218724
  H         8.9032837418        8.2195427257        1.4478211393
  H         7.2611985612        8.2474504170        3.7292759990
  H         8.9647006659        8.2354184855        3.7177231189
  H         8.0928703685        6.9209307233        3.1337645336
 Pb        -0.1240751886       -0.2230773996        5.6773516497
 Br         2.6266688573        0.0185338985        5.6113943806
 Br        -0.0666665186        2.5776069626        5.6745565850
 Br        -0.0574862954       -0.2103082550        8.5489085596
  C         2.6996058509        2.4768792303        8.6411636860
  N         2.6950169527        3.0362458562        7.3582614685
  H         2.7034296715        4.0069827357        7.3725230541
  H         1.8951643759        2.7631301909        6.8644533197
  H         3.4976036742        2.7627550491        6.8662618020
  H         1.8560022649        2.7888716251        9.1476496617
  H         3.5450635973        2.7889005857        9.1463206664
  H         2.7037735441        1.4523284368        8.5416162377
 Pb         5.4513931276       -0.2095229706        5.6972500691
 Br         8.4091288254        0.0307111296        5.6458973927
 Br         5.4171656568        2.5978368301        5.6737133214
 Br         5.4186029132       -0.2076662722        8.5596655810
  C         8.1077015361        2.4771663766        8.6395926572
  N         8.1054656804        3.0377933090        7.3567817694
  H         8.0938458146        4.0097589667        7.3603776815
  H         7.3124249774        2.7559307430        6.8569800710
  H         8.9053710848        2.7675415913        6.8675669391
  H         7.2687725068        2.7921678542        9.1522737466
  H         8.9607616819        2.7805907996        9.1368858055
  H         8.0975494530        1.4526166913        8.5395565581
 Pb        -0.1240726744        5.3980931605        5.6924616742
 Br         2.6205800833        5.5443041835        5.5893444659
 Br        -0.0705813342        8.3191363570        5.7012191185
 Br        -0.0571069187        5.3119671653        8.5630587869
  C         2.6992447084        7.9463563655        8.6323349551
  N         2.6952508714        8.5065248739        7.3485929163
  H         2.7049012160        9.4763285452        7.3676268312
  H         1.8946328819        8.2196210270        6.8599482869
  H         3.4998057762        8.2199927774        6.8631188385
  H         1.8537824839        8.2413030134        9.1458696717
  H         3.5474051158        8.2403228250        9.1431621420
  H         2.7034970660        6.9216755600        8.5357448934
 Pb         5.4520050423        5.4116946525        5.7058159162
 Br         8.4144394798        5.5499768294        5.6304257667
 Br         5.4154253842        8.3399517153        5.6959481192
 Br         5.4094905745        5.3116895997        8.5759801207
  C         8.1085476577        7.9466017468        8.6303109960
  N         8.1073423999        8.5100695785        7.3466446932
  H         8.0888695081        9.4810970439        7.3632767900
  H         7.3111743403        8.2121555555        6.8548863642
  H         8.9054778404        8.2194879561        6.8638447621
  H         7.2650467975        8.2433559248        9.1463844339
  H         8.9605430579        8.2391313486        9.1349398767
  H         8.0975246752        6.9219007961        8.5334899560
      96
 i =        1, E =      -803.9095509065
 Pb         0.0034078245       -0.0492586915        0.1379625850
 Br         2.8563695408        0.1236402964        0.2945634827
 Br        -0.0049704337        2.8661842398        0.3716344782
 Br        -0.0049642967       -0.2567215747        3.0476535427
  C         2.9059368255        2.6907560955        3.4718751683
  N         2.9045686957        3.2797829299        2.1313221135
  H         2.9058006362        4.2934590998        2.1446100387
  H         2.0758572413        3.0047964066        1.6010297923
  H         3.7330070791        3.0047033758        1.6003129369
  H         2.0227604079        3.0127345049        3.9929818895
  H         3.7881003368        3.0129325571        3.9917691935
  H         2.9055175874        1.6227801635        3.3756592345
 Pb         5.8158388011       -0.0447924330        0.1551875300
 Br         8.7697919559        0.1224505858        0.3004487922
 Br         5.8099869779        2.8755354779        0.3724523611
 Br         5.8149790068       -0.2572195050        3.0540225796
  C         8.7173197309        2.6906188031        3.4719367647
  N         8.7169415322        3.2806084534        2.1317394478
  H         8.7168990311        4.2945945955        2.1425006045
  H         7.8899069713        3.0044802401        1.5996312285
  H         9.5440384094        3.0046082001        1.6012345078
  H         7.8363617372        3.0135103939        3.9929994180
  H         9.6028600533        3.0114459161        3.9901478631
  H         8.7158083463        1.6227505720        3.3752104701
 Pb         0.0035295598        5.8763656957        0.1575596151
 Br         2.8639792005        6.0466822000        0.2899876358
 Br        -0.0048481109        8.8635305028        0.3810210437
 Br        -0.0041378923        5.6721485269        3.0525399242
  C         2.9054570512        8.6144253259        3.4695621776
  N         2.9041753322        9.2038282182        2.1292344532
  H         2.9051253170       10.2172344186        2.1454132823
  H         2.0746542752        8.9265957819        1.6004995314
  H         3.7333744364        8.9261807965        1.5999666687
  H         2.0224402352        8.9327035064        3.9926683177
  H         3.7891635955        8.9325776304        3.9917158163
  H         2.9053945440        7.5466440444        3.3757243944
 Pb         5.8147931065        5.8772782047        0.1769041592
 Br         8.7662128540        6.0496141799        0.2973741712
 Br         5.8139136658        8.8624932379        0.3815500013
 Br         5.8117164531        5.6718190250        3.0568091099
  C         8.7180392379        8.6144192474        3.4697577231
  N         8.7170225320        9.2056139513        2.1295752382
  H         8.7151893945       10.2182979301        2.1453227903
  H         7.8887596668        8.9255773757        1.5994745753
  H         9.5440445561        8.9246033028        1.6010296465
  H         7.8348690991        8.9332666738        3.9927414305
  H         9.6029316319        8.9321452182        3.9900916976
  H         8.7156085508        7.5466781959        3.3750106701
 Pb         0.0025507223       -0.0636253151        6.0178457220
 Br         2.8703377562        0.1234342957        6.1467811297
 Br        -0.0037265028        2.8810362575        6.2217120480
 Br        -0.0084843853       -0.2625934587        8.9951442093
  C         2.9054666690        2.6910981418        9.3224016481
  N         2.9044691926        3.2801415636        7.9819706463
  H         2.9055657649        4.2938908485        7.9965821666
  H         2.0749981743        3.0040180208        7.4536226609
  H         3.7335876172        3.0037574626        7.4528582524
  H         2.0238055088        3.0127316200        9.8457193807
  H         3.7878121816        3.0122264922        9.8450197085
  H         2.9054456123        1.6234930536        9.2254341960
 Pb         5.8126135278       -0.0557029278        6.0252118024
 Br         8.7654772357        0.1219278297        6.1525558719
 Br         5.8102979698        2.8882852093        6.2219932259
 Br         5.8146663582       -0.2644279227        8.9909423690
  C         8.7179159017        2.6908154096        9.3227532276
  N         8.7168850505        3.2806315550        7.9826941661
  H         8.7160980022        4.2946176539        7.9945669742
  H         7.8892739837        3.0037013075        7.4519876181
  H         9.5445749595        3.0038142734        7.4536178308
  H         7.8366818218        3.0129399534        9.8463781528
  H         9.6019243384        3.0114511009        9.8430138735
  H         8.7168399543        1.6233427666        9.2250236011
 Pb         0.0011311471        5.8575602124        6.0243991102
 Br         2.8790617915        6.0469728354        6.1414293135
 Br        -0.0071014791        8.8617868246        6.2283839027
 Br        -0.0093519352        5.6669905709        8.9985164348
  C         2.9053631530        8.6149025187        9.3207115794
  N         2.9042417410        9.2043473200        7.9803919250
  H         2.9055967196       10.2178292729        7.9972294151
  H         2.0746642020        8.9250436758        7.4529198405
  H         3.7336681724        8.9253173574        7.4522711466
  H         2.0234090668        8.9332286855        9.8453136854
  H         3.7881167145        8.9327944819        9.8443525611
  H         2.9053682924        7.5472399271        9.2255881193
 Pb         5.8094003180        5.8572894067        6.0289995637
 Br         8.7637291815        6.0491575159        6.1515542756
 Br         5.8128776685        8.8632305347        6.2289511123
 Br         5.8124113014        5.6671076271        8.9957337289
  C         8.7182795101        8.6147080765        9.3207435231
  N         8.7169036828        9.2051975202        7.9807449344
  H         8.7150374022       10.2188645526        7.9971994454
  H         7.8884974779        8.9244149229        7.4519123351
  H         9.5444400819        8.9239386547        7.4534135794
  H         7.8363738414        8.9333055540        9.8451667123
  H         9.6017648511        8.9331782634        9.8427895930
  H         8.7164804149        7.5471983303        9.2248938706
      96
 i =        2, E =      -804.1965609297
 Pb        -0.0358449681       -0.0969150271        0.1174792017
 Br         2.7998051169        0.1091178494        0.2658682834
 Br        -0.0124310957        2.7963047690        0.3415099046
 Br        -0.0151155856       -0.2351255300        2.9762230592
  C         2.8538441854        2.6362401225        3.4121622001
  N         2.8523879807        3.2155521714        2.0888390908
  H         2.8546189900        4.2137452890        2.1028206913
  H         2.0340931977        2.9434002239        1.5674281036
  H         3.6706285760        2.9432556794        1.5667930350
  H         1.9828880081        2.9546140978        3.9272404027
  H         3.7241176523        2.9551975763        3.9258312407
  H         2.8542037558        1.5834160603        3.3188354255
 Pb         5.7086043363       -0.0795086791        0.1503877670
 Br         8.6813133034        0.1102859189        0.2812532307
 Br         5.7072809851        2.8064984604        0.3437667838
 Br         5.7141109147       -0.2352471223        2.9929104147
  C         8.5617112401        2.6363882661        3.4119080274
  N         8.5606310695        3.2172213533        2.0889868348
  H         8.5595713739        4.2161424109        2.0978124944
  H         7.7455227286        2.9425202198        1.5644566949
  H         9.3771851761        2.9438977579        1.5687445520
  H         7.6936847178        2.9568906322        3.9278131298
  H         9.4368562162        2.9519703320        3.9226168892
  H         8.5576119191        1.5836941989        3.3177698915
 Pb        -0.0360367011        5.7458402875        0.1534156354
 Br         2.8123465608        5.9199427407        0.2559349434
 Br        -0.0097957557        8.7418501890        0.3617868470
 Br        -0.0132030360        5.5817105271        2.9917286928
  C         2.8534232849        8.4420272559        3.4085760388
  N         2.8517210275        9.0216735840        2.0851589716
  H         2.8537903596       10.0194076377        2.1028784438
  H         2.0318797053        8.7457364265        1.5663318384
  H         3.6716173914        8.7454402352        1.5660749582
  H         1.9816189572        8.7526977202        3.9268759572
  H         3.7260998795        8.7526842738        3.9256297896
  H         2.8539940724        7.3894377053        3.3176906407
 Pb         5.7032411757        5.7528715524        0.1838735463
 Br         8.6756698154        5.9237904378        0.2751418806
 Br         5.7121713443        8.7418568917        0.3636602947
 Br         5.7092180908        5.5809782326        3.0072595936
  C         8.5621117699        8.4422104557        3.4085201404
  N         8.5611346486        9.0244794818        2.0854366325
  H         8.5566699028       10.0221084007        2.1022765365
  H         7.7437246453        8.7436013210        1.5641934502
  H         9.3769656683        8.7429009353        1.5680759492
  H         7.6907206037        8.7542798268        3.9270398955
  H         9.4370314453        8.7515100977        3.9223376163
  H         8.5573419248        7.3897627736        3.3164502724
 Pb        -0.0269952301       -0.1160737206        5.9329389549
 Br         2.8097276503        0.1089959075        6.0143160934
 Br        -0.0103993263        2.8009648055        6.0877476036
 Br        -0.0159061784       -0.2456035094        8.8873442133
  C         2.8533823488        2.6370612690        9.1568030989
  N         2.8523250413        3.2163953405        7.8332172326
  H         2.8541964406        4.2147518709        7.8488825619
  H         2.0327428648        2.9417098712        7.3154750964
  H         3.6718675812        2.9416805287        7.3147310414
  H         1.9844101073        2.9538907594        9.6759049225
  H         3.7232419742        2.9534420570        9.6749237545
  H         2.8537954903        1.5847407347        9.0608547134
 Pb         5.7049873323       -0.0977609692        5.9452778453
 Br         8.6740033434        0.1076442478        6.0300215755
 Br         5.7064529937        2.8105790563        6.0910970628
 Br         5.7144509954       -0.2472592718        8.8795494975
  C         8.5621825841        2.6368776397        9.1567899053
  N         8.5605437123        3.2174494279        7.8338039750
  H         8.5576197800        4.2163771625        7.8439925961
  H         7.7442274512        2.9414326613        7.3120219437
  H         9.3783845084        2.9429615667        7.3162796595
  H         7.6942735630        2.9542709834        9.6771726381
  H         9.4351880334        2.9513787012        9.6711141134
  H         8.5595883203        1.5847068166        9.0602418278
 Pb        -0.0252107186        5.7210359757        5.9445997461
 Br         2.8205931781        5.9173727220        6.0030065718
 Br        -0.0147543815        8.7402283372        6.1014244142
 Br        -0.0158849960        5.5712959806        8.8926353626
  C         2.8533334958        8.4429678025        9.1535716584
  N         2.8517753645        9.0225605052        7.8299240297
  H         2.8539339036       10.0204392317        7.8485503950
  H         2.0314912352        8.7430143743        7.3138204837
  H         3.6723756287        8.7434949412        7.3134878878
  H         1.9835984693        8.7534640551        9.6749211217
  H         3.7240728049        8.7530128436        9.6737532899
  H         2.8536531272        7.3905987764        9.0600138205
 Pb         5.6979933293        5.7281291266        5.9527493726
 Br         8.6704336727        5.9213495074        6.0256673504
 Br         5.7116344122        8.7402859291        6.1038103562
 Br         5.7109283039        5.5711674651        8.8876528785
  C         8.5627092399        8.4428236119        9.1532653953
  N         8.5608024851        9.0243586074        7.8301641448
  H         8.5556127252       10.0227153889        7.8479515687
  H         7.7427659713        8.7418992823        7.3115167546
  H         9.3780845089        8.7418761946        7.3152691747
  H         7.6932605516        8.7537557013        9.6746561790
  H         9.4350126720        8.7533565188        9.6704868161
  H         8.5591877319        7.3906617493        9.0589327999
      96
 i =        3, E =      -804.4881261492
 Pb        -0.0762690073       -0.1458632532        0.0933067344
 Br         2.7229935225        0.0865196832        0.2290403264
 Br        -0.0269817940        2.7179936372        0.3013053972
 Br        -0.0305655297       -0.2169685165        2.9122880876
  C         2.8026371482        2.5812667528        3.3560994716
  N         2.8030484247        3.1533320014        2.0476987552
  H         2.8037224542        4.1389300508        2.0609624283
  H         1.9927067472        2.8824254867        1.5335887235
  H         3.6112420797        2.8809221329        1.5313194414
  H         1.9408038643        2.8976026586        3.8650636502
  H         3.6632843084        2.8991051711        3.8642621454
  H         2.8033682195        1.5405421725        3.2641984774
 Pb         5.6206378880       -0.1247010442        0.1362767501
 Br         8.6020152194        0.0933150003        0.2588793394
 Br         5.6040387485        2.7362440172        0.3071427114
 Br         5.6138831996       -0.2160736953        2.9373514893
  C         8.4065953071        2.5817476879        3.3555144663
  N         8.4051482055        3.1557061954        2.0474262939
  H         8.4029603586        4.1424416600        2.0528873243
  H         7.6006713132        2.8801005715        1.5280428982
  H         9.2126157321        2.8833472228        1.5347466718
  H         7.5490898788        2.9018913698        3.8670348126
  H         9.2741650561        2.8932462963        3.8589100009
  H         8.3998627267        1.5411316821        3.2626330618
 Pb        -0.0764739740        5.6308466516        0.1364766665
 Br         2.7331818704        5.7913595936        0.2138945782
 Br        -0.0188227165        8.6207635937        0.3345242939
 Br        -0.0263235315        5.4930678404        2.9348132704
  C         2.8022917014        8.2686790967        3.3517493186
  N         2.8020733178        8.8395612343        2.0423187165
  H         2.8025931536        9.8247805317        2.0599527310
  H         1.9891434297        8.5655046775        1.5316368093
  H         3.6131168825        8.5637667659        1.5299155848
  H         1.9385509148        8.5738118151        3.8648226081
  H         3.6662533369        8.5742842558        3.8638725690
  H         2.8030484346        7.2283694358        3.2611890647
 Pb         5.6172311633        5.6395926652        0.1778823749
 Br         8.5946904795        5.7969418139        0.2492037525
 Br         5.6108553076        8.6245295066        0.3394150021
 Br         5.6063193432        5.4922924757        2.9577256916
  C         8.4064685911        8.2691149740        3.3512112967
  N         8.4060174780        8.8434265556        2.0421984789
  H         8.3984194272        9.8291567040        2.0580616049
  H         7.5977019822        8.5615028766        1.5274617285
  H         9.2126641813        8.5611667130        1.5335003380
  H         7.5445724384        8.5768425230        3.8655841274
  H         9.2745238792        8.5716605367        3.8585080471
  H         8.3996367647        7.2289635133        3.2596389030
 Pb        -0.0662507973       -0.1728060815        5.8580176149
 Br         2.7392564108        0.0861123703        5.8840816293
 Br        -0.0224957552        2.7157769580        5.9545558682
 Br        -0.0253384554       -0.2296247447        8.7947131409
  C         2.8022597556        2.5821785816        8.9975857892
  N         2.8028594105        3.1547573140        7.6886913576
  H         2.8030915626        4.1405431795        7.7037249351
  H         1.9907949398        2.8798503335        7.1798814853
  H         3.6129343735        2.8789122158        7.1773512134
  H         1.9426364073        2.8959436731        9.5118946144
  H         3.6620167458        2.8956937325        9.5115746075
  H         2.8025064278        1.5420972785        8.9006555094
 Pb         5.6155999508       -0.1477907288        5.8720398126
 Br         8.5913014718        0.0880558754        5.9093371720
 Br         5.6035206661        2.7322620618        5.9601120728
 Br         5.6139998568       -0.2309194692        8.7857849772
  C         8.4070290060        2.5822617057        8.9971121623
  N         8.4045906426        3.1562688770        7.6888314035
  H         8.3997832950        4.1429798113        7.6955670987
  H         7.5986198217        2.8782618034        7.1733120964
  H         9.2140919035        2.8823030820        7.1802238074
  H         7.5498334468        2.8969196084        9.5144492696
  H         9.2719689134        2.8919159825        9.5056156894
  H         8.4026670112        1.5422974114        8.8997013016
 Pb        -0.0627776536        5.6015092607        5.8723513036
 Br         2.7499169685        5.7870234225        5.8666066220
 Br        -0.0248942982        8.6187500864        5.9736772801
 Br        -0.0238604577        5.4764343630        8.8035112847
  C         2.8020570618        8.2697736049        8.9932577682
  N         2.8020206547        8.8412511703        7.6836495363
  H         2.8027095028        9.8266127043        7.7014182821
  H         1.9885764391        8.5615432680        7.1769683631
  H         3.6140282173        8.5610983592        7.1750905318
  H         1.9412281343        8.5746305211        9.5106699062
  H         3.6634343783        8.5742609355        9.5097642743
  H         2.8022863210        7.2297872450        8.8983205560
 Pb         5.6092204376        5.6110657169        5.8823079645
 Br         8.5841421243        5.7922010593        5.9014099480
 Br         5.6102881218        8.6197370449        5.9778230456
 Br         5.6081058619        5.4764794128        8.7969017643
  C         8.4075419582        8.2697996874        8.9924638396
  N         8.4051867212        8.8438273204        7.6834245836
  H         8.3966299896        9.8300116423        7.6997643781
  H         7.5962066472        8.5587640307        7.1723023030
  H         9.2141041704        8.5600180508        7.1781824329
  H         7.5478364502        8.5753378258        9.5108184915
  H         9.2718279536        8.5741528947        9.5044679054
  H         8.4023041162        7.2300340124        8.8968374361
      96
 i =        4, E =      -804.7473134698
 Pb        -0.1290522467       -0.1843579399        0.0800086186
 Br         2.6828150825        0.0556388999        0.1884047574
 Br        -0.0505466216        2.6492119767        0.2528868833
 Br        -0.0508401397       -0.2034861019        2.8480149587
  C         2.7565635242        2.5279708458        3.2901219142
  N         2.7540352932        3.0894481796        1.9954069182
  H         2.7601692970        4.0647625429        2.0125686445
  H         1.9484563192        2.8206593874        1.4907125693
  H         3.5612093372        2.8202227670        1.4917070764
  H         1.9016283837        2.8411786439        3.7948995436
  H         3.6106709695        2.8431633851        3.7941803421
  H         2.7592603395        1.4973371681        3.2028488702
 Pb         5.5499502933       -0.1633488147        0.1228636992
 Br         8.5294477926        0.0711092558        0.2331928569
 Br         5.5134127864        2.6687513878        0.2611458860
 Br         5.5234805619       -0.2006177384        2.8776758564
  C         8.2708879929        2.5282107484        3.2896733315
  N         8.2701327876        3.0917997656        1.9952172975
  H         8.2665038082        4.0685762952        2.0023747590
  H         7.4704696036        2.8169114719        1.4852611597
  H         9.0741656612        2.8229106445        1.4938030763
  H         7.4216118808        2.8474933951        3.7982987414
  H         9.1336804515        2.8343336444        3.7869017882
  H         8.2611434947        1.4977176368        3.2009519196
 Pb        -0.1369229678        5.5216481828        0.1212886944
 Br         2.6948181956        5.6605099419        0.1666503997
 Br        -0.0314428309        8.4859429125        0.2990914521
 Br        -0.0451672190        5.4111184497        2.8727835083
  C         2.7567803555        8.0980423699        3.2847596422
  N         2.7529381208        8.6585085999        1.9889385843
  H         2.7578118407        9.6333997448        2.0108567357
  H         1.9443856598        8.3857199146        1.4882650035
  H         3.5627156559        8.3841207334        1.4897735411
  H         1.8991635599        8.3969465926        3.7941502338
  H         3.6148001821        8.3972776594        3.7939693111
  H         2.7587960650        7.0679418909        3.1981595354
 Pb         5.5414720297        5.5355478838        0.1642717661
 Br         8.5274385205        5.6726386062        0.2205111515
 Br         5.5270107019        8.4905541594        0.3060427199
 Br         5.5145362245        5.4113597802        2.8995634047
  C         8.2708518854        8.0985034451        3.2840309306
  N         8.2708160305        8.6628820148        1.9884877155
  H         8.2592865583        9.6386274729        2.0074857466
  H         7.4666045423        8.3791599246        1.4848168034
  H         9.0737626239        8.3801489318        1.4926203903
  H         7.4160336420        8.4011663746        3.7958380857
  H         9.1344989411        8.3931169472        3.7865333324
  H         8.2611520528        7.0685552210        3.1959958191
 Pb        -0.1139734185       -0.2118601811        5.7686642096
 Br         2.6881268691        0.0562966433        5.7470189543
 Br        -0.0387866314        2.6474453501        5.8106806109
 Br        -0.0352217830       -0.2174247120        8.6772770945
  C         2.7564471652        2.5272448244        8.8177889077
  N         2.7532367523        3.0917806717        7.5242751038
  H         2.7585905697        4.0672252380        7.5391310342
  H         1.9468288454        2.8184431119        7.0236536343
  H         3.5611570123        2.8184267244        7.0241616458
  H         1.9036238540        2.8391272422        9.3266614894
  H         3.6097423506        2.8384054701        9.3270747217
  H         2.7579933127        1.4977449928        8.7201457215
 Pb         5.5497604926       -0.1864884390        5.7804047420
 Br         8.5212087360        0.0629455380        5.7768839812
 Br         5.5183457026        2.6569990642        5.8147762707
 Br         5.5237423090       -0.2181184916        8.6723647498
  C         8.2716128748        2.5275135342        8.8168640436
  N         8.2684733596        3.0931218832        7.5236155522
  H         8.2615993717        4.0697223249        7.5283738278
  H         7.4682788856        2.8146749079        7.0164602863
  H         9.0741077004        2.8222043783        7.0254895858
  H         7.4223379286        2.8405918076        9.3307011976
  H         9.1316083790        2.8327392653        9.3189351685
  H         8.2649239093        1.4981120672        8.7185630025
 Pb        -0.1239606152        5.4853958402        5.7833267233
 Br         2.7062600505        5.6593899395        5.7262045451
 Br        -0.0409740097        8.4704162821        5.8339161877
 Br        -0.0321980423        5.3860110901        8.6883867022
  C         2.7558952449        8.0982679614        8.8116869009
  N         2.7534450725        8.6614334698        7.5170922821
  H         2.7592658741        9.6363754078        7.5352519958
  H         1.9454589019        8.3808116680        7.0199696344
  H         3.5633919104        8.3816588346        7.0207804999
  H         1.9016816159        8.3978098979        9.3255559783
  H         3.6114521522        8.3970160560        9.3242707071
  H         2.7576835626        7.0688382738        8.7164349483
 Pb         5.5428777744        5.5018292725        5.7904479575
 Br         8.5172567618        5.6656266297        5.7669149922
 Br         5.5218297668        8.4826053326        5.8359264232
 Br         5.5163984258        5.3853488331        8.6857886187
  C         8.2720493524        8.0984090325        8.8103510692
  N         8.2701012757        8.6643086924        7.5160235120
  H         8.2575317455        9.6403522954        7.5322947955
  H         7.4660494495        8.3761803718        7.0152404823
  H         9.0748600559        8.3798539684        7.0225759627
  H         7.4194573837        8.3988277751        9.3262505912
  H         9.1312841678        8.3964363311        9.3171837718
  H         8.2646474494        7.0691409560        8.7145276396
      96
 i =        5, E =      -804.9596600676
 Pb        -0.1380552405       -0.2028523548        0.0505853870
 Br         2.6193351818        0.0154490703        0.1406325031
 Br        -0.0831562451        2.5972767121        0.2010322938
 Br        -0.0821749912       -0.1935334185        2.8094312859
  C         2.6993646120        2.4783285360        3.2268542761
  N         2.6955442515        3.0336759285        1.9420587045
  H         2.7051673478        4.0041396043        1.9609247408
  H         1.8970878193        2.7651712569        1.4435512234
  H         3.4979264887        2.7646100280        1.4466946758
  H         1.8537545841        2.7924897843        3.7287362889
  H         3.5462112604        2.7960350030        3.7262849845
  H         2.7052111849        1.4523605826        3.1433246647
 Pb         5.4578681166       -0.1894459317        0.0916621876
 Br         8.4093011745        0.0397883809        0.2018214438
 Br         5.4098641750        2.6179697786        0.2069016634
 Br         5.4218097452       -0.1880554214        2.8362003008
  C         8.1074983719        2.4786540919        3.2263044204
  N         8.1064361344        3.0360538396        1.9415469587
  H         8.1008922154        4.0081006102        1.9495076372
  H         7.3142700177        2.7591687618        1.4376293942
  H         8.9052037879        2.7688970490        1.4491798943
  H         7.2680996218        2.8030143760        3.7324928190
  H         8.9633338933        2.7835014910        3.7182631701
  H         8.0921883248        1.4527389030        3.1411296316
 Pb        -0.1406935043        5.4320252173        0.0881416645
 Br         2.6137190211        5.5451058200        0.1138248446
 Br        -0.0564966180        8.3488763033        0.2585439209
 Br        -0.0783730370        5.3486225424        2.8376740885
  C         2.7001083733        7.9458992685        3.2199929557
  N         2.6947930269        8.5027969385        1.9348924856
  H         2.7027460849        9.4725598943        1.9579098161
  H         1.8935213656        8.2255134235        1.4417993446
  H         3.4985928241        8.2236467052        1.4448072876
  H         1.8508392303        8.2413349284        3.7277087102
  H         3.5513056718        8.2420948732        3.7258064584
  H         2.7046342304        6.9203180177        3.1365300378
 Pb         5.4562484961        5.4428988588        0.1248460555
 Br         8.4116835217        5.5604396214        0.1859460747
 Br         5.4237723217        8.3598098021        0.2648666148
 Br         5.4132581474        5.3509806249        2.8616390790
  C         8.1069405157        7.9466108003        3.2191379547
  N         8.1074634703        8.5073179242        1.9341075791
  H         8.0916450242        9.4785253536        1.9536715931
  H         7.3113719457        8.2159145963        1.4379551927
  H         8.9032665189        8.2197583528        1.4477658039
  H         7.2611419104        8.2476890309        3.7292585535
  H         8.9646005762        8.2356644201        3.7176821586
  H         8.0928331478        6.9211483339        3.1337217277
 Pb        -0.1238781611       -0.2228947914        5.6773406163
 Br         2.6262915268        0.0187315507        5.6118809272
 Br        -0.0663856316        2.5774732866        5.6745927598
 Br        -0.0574114867       -0.2103975619        8.5487607244
  C         2.6995817292        2.4769274918        8.6410881760
  N         2.6950283257        3.0363116767        7.3582020637
  H         2.7033928156        4.0070410376        7.3725240020
  H         1.8951620104        2.7631641105        6.8644264924
  H         3.4975814957        2.7628180813        6.8661741245
  H         1.8560050715        2.7889383694        9.1475780012
  H         3.5450291044        2.7889236354        9.1462370623
  H         2.7037327191        1.4523733556        8.5415456095
 Pb         5.4515637407       -0.2097179530        5.6969208961
 Br         8.4091706018        0.0305847632        5.6457770912
 Br         5.4169290300        2.5979826093        5.6736808021
 Br         5.4185095949       -0.2077259690        8.5591163442
  C         8.1076364376        2.4772222220        8.6395127431
  N         8.1053905238        3.0378710291        7.3567134692
  H         8.0937846770        4.0098313906        7.3603640821
  H         7.3123676178        2.7560442040        6.8568896780
  H         8.9052604569        2.7676376784        6.8674673514
  H         7.2687176227        2.7922464772        9.1521763935
  H         8.9606606504        2.7806681140        9.1368222201
  H         8.0974812516        1.4526642101        8.5394964985
 Pb        -0.1245484298        5.3982285200        5.6924483536
 Br         2.6214519041        5.5446548272        5.5887594755
 Br        -0.0704852983        8.3194293025        5.7012099636
 Br        -0.0569568867        5.3122114806        8.5629225459
  C         2.6992271444        7.9465424663        8.6322631747
  N         2.6952571138        8.5067327205        7.3485389859
  H         2.7048183779        9.4765396436        7.3675453288
  H         1.8946699211        8.2198045667        6.8598894394
  H         3.4997703035        8.2201834595        6.8630334214
  H         1.8537810588        8.2414841321        9.1457961199
  H         3.5473695733        8.2404913108        9.1430981941
  H         2.7034710008        6.9218548795        8.5356505849
 Pb         5.4511324359        5.4117576896        5.7058264017
 Br         8.4139878488        5.5501645951        5.6305056464
 Br         5.4154290617        8.3400066956        5.6958803194
 Br         5.4095923814        5.3118355807        8.5760509241
  C         8.1084887176        7.9468059903        8.6302350011
  N         8.1072769384        8.5102941137        7.3465797101
  H         8.0888129194        9.4813295978        7.3632019528
  H         7.3111124649        8.2123979539        6.8548201369
  H         8.9053934536        8.2196769920        6.8637897304
  H         7.2649964074        8.2435604834        9.1462855623
  H         8.9604639214        8.2393316571        9.1348654168
  H         8.0974715416        6.9220980637        8.5334338199
      96
 i =        6, E =      -805.1212606105
 Pb        -0.1663096398       -0.2170543007        0.0423109802
 Br         2.5734364782       -0.0322253206        0.0744924119
 Br        -0.1146914164        2.5548429158        0.1391161026
 Br        -0.1196931434       -0.1835360496        2.7337024059
  C         2.6426796848        2.4343476488        3.1708442149
  N         2.6403092841        2.9915858721        1.8897917980
  H         2.6487211671        3.9644611027        1.9052243192
  H         1.8436714776        2.7185125774        1.3932304189
  H         3.4383349414        2.7156369330        1.3947082850
  H         1.7992745752        2.7539387482        3.6697965162
  H         3.4874295127        2.7607674648        3.6646201288
  H         2.6505760242        1.4045319205        3.0873884426
 Pb         5.3678175034       -0.1960908893        0.0853386216
 Br         8.2834040374       -0.0036062896        0.1530042690
 Br         5.3161012434        2.5655063287        0.1361765412
 Br         5.3324682412       -0.1764725781        2.7675669784
  C         7.9446499430        2.4348884958        3.1697407788
  N         7.9440077095        2.9947622271        1.8887207111
  H         7.9338250847        3.9693304807        1.8916295806
  H         7.1570663277        2.7075722048        1.3846251724
  H         8.7406798137        2.7230568546        1.3999153591
  H         7.1111552304        2.7719943871        3.6734594516
  H         8.8017181732        2.7415843760        3.6557697877
  H         7.9210248216        1.4050283117        3.0851118298
 Pb        -0.1754314158        5.3508157362        0.0849742224
 Br         2.5994756423        5.4486344384        0.0455225475
 Br        -0.0929492785        8.2335546965        0.2072579281
 Br        -0.1194071688        5.3150517200        2.7559979921
  C         2.6419865476        7.8179183729        3.1614440595
  N         2.6407406531        8.3814554857        1.8816979154
  H         2.6478902538        9.3530873932        1.8996601262
  H         1.8420863366        8.0908534332        1.3930331723
  H         3.4383788345        8.0873440880        1.3928295279
  H         1.7943525439        8.1112020172        3.6700756895
  H         3.4938366444        8.1132457459        3.6633366834
  H         2.6496705895        6.7884955320        3.0759799765
 Pb         5.3578833790        5.3722591261        0.1188007191
 Br         8.2777392870        5.4634500154        0.1325734257
 Br         5.3194035385        8.2461195869        0.2062744593
 Br         5.3238475142        5.3197300200        2.7806283305
  C         7.9435141468        7.8186621764        3.1606694388
  N         7.9459224697        8.3863901890        1.8806265313
  H         7.9242428339        9.3591778230        1.8937538956
  H         7.1566050236        8.0764961475        1.3856676252
  H         8.7371529255        8.0863185296        1.3977308053
  H         7.1005835705        8.1226026764        3.6708626654
  H         8.8029344895        8.1031530325        3.6551944223
  H         7.9225564202        6.7892845682        3.0731067634
 Pb        -0.1602586289       -0.2702496322        5.6108474223
 Br         2.5983517730       -0.0250117057        5.4734692835
 Br        -0.1041278942        2.5423334435        5.5451271713
 Br        -0.0896735700       -0.2002694238        8.4156772199
  C         2.6424245841        2.4325141987        8.4707223758
  N         2.6413392044        2.9943581268        7.1912837706
  H         2.6483777804        3.9675085457        7.2043728187
  H         1.8417753626        2.7152806143        6.7027765469
  H         3.4400007212        2.7118135308        6.7018855941
  H         1.8022746634        2.7462709237        8.9789609022
  H         3.4857007393        2.7494261263        8.9734483583
  H         2.6491499860        1.4044324441        8.3662396282
 Pb         5.3649384003       -0.2300588400        5.6462834731
 Br         8.2841355832       -0.0106906131        5.5133271114
 Br         5.3121464399        2.5543353576        5.5371121418
 Br         5.3217278069       -0.2005842195        8.4404665953
  C         7.9445747062        2.4327072131        8.4685687040
  N         7.9454434598        2.9971155600        7.1895797874
  H         7.9257366259        3.9717362258        7.1894227448
  H         7.1569606493        2.7027660803        6.6925825293
  H         8.7436535971        2.7209187501        6.7057228762
  H         7.1111425150        2.7546164630        8.9833714931
  H         8.7972138601        2.7366281905        8.9628583347
  H         7.9287517115        1.4044501777        8.3643179438
 Pb        -0.1726142600        5.3060667119        5.6296144175
 Br         2.6226766032        5.4486157796        5.4410730233
 Br        -0.1034711620        8.2136411419        5.5729338022
 Br        -0.0940664047        5.2664873591        8.4390717621
  C         2.6429458321        7.8192596378        8.4589909093
  N         2.6394646876        8.3853325182        7.1792393915
  H         2.6477048289        9.3570399680        7.1960289256
  H         1.8405826066        8.0854598013        6.6967745271
  H         3.4395124014        8.0812168509        6.6994227568
  H         1.7992230808        8.1084992268        8.9753368757
  H         3.4898581897        8.1097181233        8.9708836639
  H         2.6485840716        6.7908737317        8.3556775411
 Pb         5.3468838014        5.3344800269        5.6568866562
 Br         8.2861755573        5.4512296482        5.4905115617
 Br         5.3145747654        8.2174058578        5.5585103960
 Br         5.3137990865        5.2658122386        8.4644967625
  C         7.9465642646        7.8196986614        8.4562409832
  N         7.9454959255        8.3893076365        7.1762220632
  H         7.9181053309        9.3625062023        7.1894104125
  H         7.1553311949        8.0713456689        6.6890370262
  H         8.7409777248        8.0846538219        6.7010723729
  H         7.1056761059        8.1136824429        8.9749479168
  H         8.7981331527        8.1068986354        8.9612091905
  H         7.9288921186        6.7911685634        8.3531017420
      96
 i =        7, E =      -805.2123374233
 Pb        -0.2113160226       -0.2153502171        0.0249609767
 Br         2.5536088756       -0.0717253107        0.0064611855
 Br        -0.1346170475        2.4978492295        0.0863569413
 Br        -0.1476619821       -0.1730764167        2.6954874899
  C         2.5962750798        2.3876946722        3.1155027410
  N         2.5933490110        2.9398771933        1.8319120866
  H         2.6019934167        3.9104461175        1.8464097866
  H         1.7893602432        2.6654281209        1.3406202641
  H         3.3973108667        2.6610486980        1.3414725043
  H         1.7486014410        2.7069259891        3.6145858636
  H         3.4453275030        2.7178211174        3.6085857039
  H         2.6050977004        1.3587302000        3.0334056806
 Pb         5.3090624395       -0.1888817830        0.0860655073
 Br         8.1644004607       -0.0519213104        0.0913469563
 Br         5.2445097331        2.5226908223        0.0678171492
 Br         5.2697588458       -0.1588839316        2.7570020197
  C         7.8135665285        2.3880278934        3.1150723910
  N         7.8174980085        2.9431984005        1.8317285755
  H         7.7939958878        3.9158540734        1.8293396924
  H         7.0256796399        2.6487462200        1.3313691944
  H         8.6189438880        2.6706453700        1.3475439068
  H         6.9788704410        2.7349816606        3.6191624783
  H         8.6792303138        2.6898130793        3.5969439880
  H         7.7754531069        1.3592472375        3.0312687754
 Pb        -0.1882845872        5.2546132176        0.0667921792
 Br         2.5556860187        5.3406682340       -0.0207265638
 Br        -0.1336189480        8.0879329972        0.1613736679
 Br        -0.1522372808        5.2663561443        2.7442105850
  C         2.5947898795        7.6743721343        3.1037120881
  N         2.5936785017        8.2372272871        1.8227818148
  H         2.6032858823        9.2061220009        1.8377924004
  H         1.7896711506        7.9365642159        1.3405140451
  H         3.3960468388        7.9324472344        1.3400932790
  H         1.7410014687        7.9572616632        3.6161034824
  H         3.4533006052        7.9598594794        3.6071583737
  H         2.6025922419        6.6460629654        3.0133126369
 Pb         5.3114249272        5.2706209746        0.1168185146
 Br         8.1560651605        5.3548590481        0.0688981332
 Br         5.2353785813        8.1021337613        0.1431501296
 Br         5.2555414778        5.2752550699        2.7960273655
  C         7.8123651680        7.6752866408        3.1036595264
  N         7.8205662159        8.2403047588        1.8218927493
  H         7.7846445675        9.2116654198        1.8299761424
  H         7.0277138611        7.9176685402        1.3325032397
  H         8.6146408056        7.9338779149        1.3442818402
  H         6.9649422989        7.9755991887        3.6168789115
  H         8.6801306796        7.9460885536        3.5978680037
  H         7.7788441583        6.6472528980        3.0109656713
 Pb        -0.1693198572       -0.2575858466        5.5050714738
 Br         2.5361268527       -0.0621280739        5.3330739268
 Br        -0.1412815951        2.4633479321        5.4254671740
 Br        -0.1333333832       -0.1941201772        8.2480978842
  C         2.5967559047        2.3825518946        8.3027246321
  N         2.5941668733        2.9427473825        7.0219307400
  H         2.6032588733        3.9131077725        7.0351397427
  H         1.7889274518        2.6601287567        6.5384765194
  H         3.3988843811        2.6540806647        6.5388714365
  H         1.7527718116        2.6934413235        8.8144902161
  H         3.4429483522        2.7007781623        8.8071513534
  H         2.6043741844        1.3559304688        8.1916959891
 Pb         5.3351136910       -0.2258551166        5.5549919707
 Br         8.1639826176       -0.0563950840        5.3885830717
 Br         5.2219048790        2.4917022737        5.4089755247
 Br         5.2521657675       -0.1980757454        8.2780306190
  C         7.8135692840        2.3825494825        8.3010526145
  N         7.8212535930        2.9451687323        7.0205653479
  H         7.7872347029        3.9176882025        7.0167767754
  H         7.0294667924        2.6418554075        6.5272012646
  H         8.6254882040        2.6688003291        6.5431890482
  H         6.9788116605        2.7096924268        8.8186932190
  H         8.6724269354        2.6819255242        8.7944864512
  H         7.7870895056        1.3557711249        8.1903281963
 Pb        -0.1643237654        5.2084968459        5.5250877839
 Br         2.5342955311        5.3439592955        5.2808044447
 Br        -0.1415392097        8.0481062144        5.4602089139
 Br        -0.1466581836        5.2135755213        8.2767712499
  C         2.5970727858        7.6736566421        8.2880202282
  N         2.5910925632        8.2402857915        7.0067843156
  H         2.5995561223        9.2091721467        7.0212840678
  H         1.7867104602        7.9312350409        6.5315951689
  H         3.3955903232        7.9244302878        6.5347480583
  H         1.7478112720        7.9507022204        8.8095752873
  H         3.4491629163        7.9551104090        8.8041596995
  H         2.6031285307        6.6468907880        8.1730092336
 Pb         5.3370414662        5.2174982588        5.5702628394
 Br         8.1542072789        5.3435030794        5.3568500752
 Br         5.2346579176        8.0816230788        5.4359879183
 Br         5.2428850109        5.2155819163        8.2927682472
  C         7.8163661183        7.6745619311        8.2849637745
  N         7.8206730617        8.2433158398        7.0024571131
  H         7.7758067856        9.2140006466        7.0127425953
  H         7.0267246916        7.9099813452        6.5233356103
  H         8.6199511697        7.9307973078        6.5353480149
  H         6.9707224992        7.9606621857        8.8081144863
  H         8.6744337871        7.9501903127        8.7924224481
  H         7.7882215755        6.6477415146        8.1702261643
      96
 i =        8, E =      -805.1800972671
 Pb        -0.1150416602       -0.2742758373       -0.0348015615
 Br         2.3850545731       -0.1286543707       -0.0946315951
 Br        -0.1694495825        2.4964785670        0.0104448838
 Br        -0.1956461910       -0.1531398921        2.7043840553
  C         2.5333797747        2.3442085582        3.0819068506
  N         2.5262720596        2.8925851139        1.7575446912
  H         2.5418332668        3.8801768257        1.7672861008
  H         1.7024502808        2.6103528618        1.2632412840
  H         3.3521662006        2.6043045159        1.2673969479
  H         1.6694150852        2.6691991891        3.5942933594
  H         3.3971597307        2.6873012127        3.5868173465
  H         2.5453250900        1.2957273986        2.9997596968
 Pb         5.2369068705       -0.2435267775        0.0808034868
 Br         7.9851581607       -0.1366152730       -0.0282709819
 Br         5.1646604462        2.5269633216       -0.0346934534
 Br         5.2254872283       -0.1192398296        2.7507112371
  C         7.6499289566        2.3453974668        3.0856506648
  N         7.6651140161        2.8903197825        1.7594033073
  H         7.6069941022        3.8807708598        1.7460708128
  H         6.8555954741        2.5783146047        1.2561284794
  H         8.4874633896        2.6201331316        1.2745262527
  H         6.8074756574        2.7222240335        3.6007018643
  H         8.5424004074        2.6365757391        3.5718844586
  H         7.5711030176        1.2979848688        2.9999121039
 Pb        -0.1358795822        5.2124723731        0.0732826704
 Br         2.4132479862        5.2404541562       -0.1228253213
 Br        -0.2225770693        7.9367889961        0.0919231207
 Br        -0.1951190507        5.2366095130        2.7122571476
  C         2.5316250034        7.5419285508        3.0678609181
  N         2.5218551550        8.1026847716        1.7471653213
  H         2.5448592083        9.0895216144        1.7486752590
  H         1.7016352547        7.7917329105        1.2587850707
  H         3.3475898802        7.7861727492        1.2670956168
  H         1.6569425922        7.8124685923        3.5964334217
  H         3.4115449971        7.8141849005        3.5883868747
  H         2.5367379230        6.4970487421        2.9516211696
 Pb         5.2013972493        5.2375865791        0.1602139564
 Br         8.0312892550        5.2569682047       -0.0546634297
 Br         5.1468557663        7.9756976741        0.0451859646
 Br         5.2027517888        5.2531636586        2.7448545232
  C         7.6508938483        7.5438524883        3.0696747839
  N         7.6675091397        8.1027132723        1.7460751898
  H         7.5970401186        9.0914226190        1.7411048978
  H         6.8577091609        7.7605344852        1.2541881180
  H         8.4816619308        7.7944872533        1.2690001280
  H         6.7861140142        7.8486415003        3.5967696136
  H         8.5435468370        7.7919207459        3.5773305580
  H         7.5808218856        6.4992702437        2.9540368619
 Pb        -0.1759832707       -0.3089990957        5.3672373146
 Br         2.5490772824       -0.1216260493        5.1808003185
 Br        -0.2000959864        2.4359327812        5.3090545456
 Br        -0.2479642561       -0.2025733531        8.0815678247
  C         2.5357433765        2.3269937046        8.1724330586
  N         2.5204678499        2.8928247521        6.8551460634
  H         2.5443044731        3.8791865976        6.8598752869
  H         1.7017610175        2.6023203091        6.3629708825
  H         3.3473981003        2.5955060529        6.3713754488
  H         1.6756589552        2.6428113361        8.6999179352
  H         3.3974165776        2.6556667223        8.6909524705
  H         2.5461638870        1.2831578261        8.0398378672
 Pb         5.1707616577       -0.2587931908        5.4296486337
 Br         8.0272790102       -0.1365557836        5.2746661465
 Br         5.1145252967        2.4613942124        5.2768390137
 Br         5.2053148707       -0.2041560506        8.1954665010
  C         7.6512744596        2.3268073702        8.1734445104
  N         7.6726523350        2.8851777996        6.8528457572
  H         7.6055348914        3.8746096003        6.8449469937
  H         6.8684622138        2.5649196423        6.3511675206
  H         8.5018426833        2.6212234570        6.3767116351
  H         6.8037633874        2.6795837911        8.7007183821
  H         8.5310885352        2.6196798254        8.6783685196
  H         7.5923138603        1.2836170224        8.0402451562
 Pb        -0.1854162663        5.1225271801        5.4512007627
 Br         2.5467236155        5.2455608045        5.0831274968
 Br        -0.2276220101        7.8668765674        5.3790905032
 Br        -0.2539294817        5.1946211044        8.1253890640
  C         2.5326500443        7.5319291573        8.1522538385
  N         2.5189309815        8.1040415429        6.8334294678
  H         2.5366723165        9.0904701027        6.8330807679
  H         1.6980865587        7.7830102930        6.3554911109
  H         3.3430288099        7.7788753587        6.3592607962
  H         1.6657556144        7.7965547224        8.6952575899
  H         3.4055775907        7.8063563593        8.6836224691
  H         2.5415248511        6.4897314579        7.9982614074
 Pb         5.1206086524        5.1948525609        5.4552056939
 Br         8.0545416916        5.2562153457        5.2125355435
 Br         5.1547620022        7.8937827484        5.3330163203
 Br         5.1970798730        5.2010955837        8.2577795445
  C         7.6545562461        7.5336781074        8.1498108051
  N         7.6751850283        8.1034361943        6.8276544258
  H         7.5869628429        9.0906817443        6.8253261832
  H         6.8645085640        7.7463893076        6.3493744656
  H         8.4919182580        7.7926068787        6.3589370330
  H         6.7904783333        7.8218018825        8.6874021736
  H         8.5327368897        7.7961614659        8.6725861622
  H         7.5992625117        6.4919833591        7.9964520571
      96
 i =        9, E =      -805.2700352803
 Pb        -0.2728404078       -0.2462003770        0.0125720110
 Br         2.5775920331       -0.1516233734       -0.1726661269
 Br        -0.1871576406        2.4700871618       -0.0371140203
 Br        -0.2132009757       -0.1576135722        2.5950135412
  C         2.5239672385        2.3579952146        3.1532362201
  N         2.5202031500        2.9188610828        1.7584178659
  H         2.5372204239        3.9450050258        1.7510290269
  H         1.6723978135        2.6220978014        1.2416483208
  H         3.3657549289        2.6095460869        1.2432752508
  H         1.6356464271        2.7021114092        3.6873473022
  H         3.4121828150        2.7258100046        3.6753059525
  H         2.5418709310        1.2686599157        3.0678198455
 Pb         5.1839132651       -0.1837237678        0.1127804602
 Br         8.0013303773       -0.1996820249       -0.1136441929
 Br         5.1850779336        2.5081650071       -0.0836059226
 Br         5.2796541635       -0.1039914003        2.7165548371
  C         7.6587576724        2.3600488776        3.1611180675
  N         7.6732614542        2.9100269607        1.7614585109
  H         7.5938895871        3.9391625140        1.7242742779
  H         6.8508024421        2.5647471217        1.2299360925
  H         8.5261491364        2.6406135295        1.2598840140
  H         6.8012660222        2.7840087545        3.6933156182
  H         8.5837157700        2.6491420838        3.6653101555
  H         7.5342120347        1.2729941972        3.0755956671
 Pb        -0.2369970171        5.2908396474        0.0803874189
 Br         2.5419951614        5.2911532253       -0.2135664422
 Br        -0.2893564743        8.0176571818        0.0518885916
 Br        -0.2062350804        5.2937603137        2.7300428713
  C         2.5221040996        7.5930356179        3.1363242780
  N         2.5082163342        8.1679621843        1.7468402443
  H         2.5396953401        9.1951921556        1.7225590175
  H         1.6665812948        7.8495128183        1.2321210371
  H         3.3562537165        7.8377716549        1.2439853673
  H         1.6230306301        7.8785443053        3.6877229376
  H         3.4303781228        7.8776625228        3.6775085068
  H         2.5256283434        6.5119301554        2.9842278062
 Pb         5.1917125073        5.3327391439        0.1359050395
 Br         7.9829413525        5.3080025810       -0.1338385610
 Br         5.1662062687        8.0518142816       -0.0020895378
 Br         5.2444885378        5.3262731916        2.8331332197
  C         7.6614711593        7.5941150944        3.1401151197
  N         7.6730231816        8.1654646258        1.7467194564
  H         7.5807678779        9.1933163502        1.7144912846
  H         6.8509054256        7.7973273498        1.2248970645
  H         8.5173696720        7.8587298637        1.2525097281
  H         6.7745136207        7.9343470372        3.6841911343
  H         8.5831537156        7.8421833868        3.6699987860
  H         7.5537827345        6.5134356573        2.9987901373
 Pb        -0.1398724438       -0.3465451258        5.4945935044
 Br         2.4724137583       -0.1712028235        5.1923555487
 Br        -0.2397905331        2.3886083379        5.3594049211
 Br        -0.3370867400       -0.2466044724        8.1694434654
  C         2.5253845551        2.3273998927        8.3267360341
  N         2.5058855889        2.9160598276        6.9432484031
  H         2.5358526924        3.9403758673        6.9311660493
  H         1.6679889975        2.6120745585        6.4239736033
  H         3.3536915016        2.6035435547        6.4332781910
  H         1.6413704448        2.6599863036        8.8783663538
  H         3.4159115189        2.6771853840        8.8620467426
  H         2.5433413439        1.2448038043        8.1698113570
 Pb         5.1968649849       -0.3010793858        5.6214774680
 Br         8.0313638429       -0.1948983424        5.3394530731
 Br         5.1234388939        2.4960591296        5.3266679456
 Br         5.2509201867       -0.2367543728        8.2615044773
  C         7.6581564873        2.3251694856        8.3281432727
  N         7.6855956446        2.8962474164        6.9376969426
  H         7.5913819921        3.9235615535        6.9162499449
  H         6.8709961367        2.5470538180        6.4031225960
  H         8.5498820232        2.6439762382        6.4477428850
  H         6.7895995571        2.7201650545        8.8707591212
  H         8.5672355312        2.6186307012        8.8577162497
  H         7.5635225973        1.2445644112        8.1761897896
 Pb        -0.1018230069        5.1826595508        5.5658071423
 Br         2.4172130542        5.2759145318        5.0377645735
 Br        -0.3126291499        7.9635759650        5.4755843222
 Br        -0.3319755729        5.2720883857        8.2786242094
  C         2.5187114808        7.5691746173        8.3043715994
  N         2.5043963807        8.1674111730        6.9218669298
  H         2.5273546694        9.1940459497        6.8892586060
  H         1.6655283447        7.8357899213        6.4147363467
  H         3.3465886692        7.8358198810        6.4149454721
  H         1.6302297526        7.8521398936        8.8726757349
  H         3.4230383889        7.8608766469        8.8487150864
  H         2.5358498873        6.4921714177        8.1021383964
 Pb         5.1465550055        5.2479737386        5.6598821358
 Br         8.0457393204        5.3159760094        5.2417359835
 Br         5.1746567789        8.0068246033        5.4048515078
 Br         5.2329540867        5.2902782565        8.3344043708
  C         7.6628032203        7.5714380987        8.3048138610
  N         7.6928096118        8.1631146005        6.9182023464
  H         7.5724878130        9.1883432243        6.8790345163
  H         6.8732168583        7.7786361223        6.4056147765
  H         8.5345281867        7.8645651807        6.4210520304
  H         6.7728329811        7.8945164532        8.8547683165
  H         8.5682910444        7.8422550268        8.8475762175
  H         7.5820182798        6.4958129425        8.1058101126
      96
 i =       10, E =      -805.2813685869
 Pb        -0.2940018688       -0.1573627965       -0.0990192757
 Br         2.5691378940       -0.1152402370       -0.1555581951
 Br        -0.1728164322        2.5328602139       -0.0104765109
 Br        -0.1759460718       -0.1899042640        2.7172467252
  C         2.5725469232        2.3918130638        3.2075034319
  N         2.5809238124        2.9590345226        1.8083838539
  H         2.5890843896        3.9879077513        1.7792282243
  H         1.7280384378        2.6602398210        1.2834638500
  H         3.4220506623        2.6408528822        1.2784243424
  H         1.6749252412        2.7402322974        3.7351570154
  H         3.4718518073        2.7638268601        3.7222595801
  H         2.5950113745        1.2999187371        3.1270672591
 Pb         5.4043454589       -0.1006400577        0.0262324584
 Br         8.0940795037       -0.1603072424       -0.0676140535
 Br         5.2811998339        2.5880570966       -0.0317505146
 Br         5.3587173192       -0.1406375804        2.8603432457
  C         7.8257474549        2.3927294740        3.2133721801
  N         7.8272857049        2.9503655980        1.8092658117
  H         7.7655415933        3.9806802516        1.7535104461
  H         7.0147149171        2.5834936222        1.2625320548
  H         8.6938125943        2.6818689870        1.3094246010
  H         6.9669619375        2.8352629856        3.7426144825
  H         8.7578132616        2.6776375981        3.7206640409
  H         7.6970503363        1.3043548459        3.1480145124
 Pb        -0.2931872316        5.2145213582        0.0317334240
 Br         2.6166344479        5.3874511228       -0.2064879974
 Br        -0.2811453469        8.1469539552        0.0844185367
 Br        -0.1649195317        5.3266428423        2.8350296278
  C         2.5663784306        7.6871891449        3.1837402615
  N         2.5685702491        8.2815687768        1.7961770132
  H         2.5875191651        9.3113031222        1.7520077459
  H         1.7205503531        7.9614577715        1.2782592343
  H         3.4090217917        7.9429685891        1.2765820493
  H         1.6701964126        8.0018884185        3.7332277594
  H         3.4805407347        7.9956100471        3.7140375401
  H         2.5770703394        6.6061371248        3.0326901994
 Pb         5.3957412942        5.2623306566        0.1334721200
 Br         8.0354534059        5.4041782102       -0.0825962429
 Br         5.2524590343        8.1888047293        0.0513840444
 Br         5.3080964558        5.3695182143        2.9211182819
  C         7.8244221658        7.6836971273        3.1899680481
  N         7.8246646637        8.2740997547        1.7994015863
  H         7.7533079431        9.3043940599        1.7436540885
  H         7.0129670114        7.8939073593        1.2611133461
  H         8.6823608229        7.9781306799        1.3017540229
  H         6.9437110873        8.0634428573        3.7291008162
  H         8.7518961175        7.9515366506        3.7129178814
  H         7.7248405382        6.6038206007        3.0623597020
 Pb        -0.2418929794       -0.2587519803        5.5692311503
 Br         2.5663232967       -0.1562325213        5.2540872488
 Br        -0.2063654405        2.4634929424        5.4564907682
 Br        -0.2941187075       -0.2846372234        8.3066118418
  C         2.5716426564        2.3560210157        8.4848272298
  N         2.5641770551        2.9595562519        7.1001283573
  H         2.5782185782        3.9863174934        7.0849701650
  H         1.7157933010        2.6500154784        6.5815225136
  H         3.4076978557        2.6341818550        6.5766103353
  H         1.6803000659        2.6888285906        9.0353691205
  H         3.4755864740        2.7062154791        9.0101045411
  H         2.5932810564        1.2703024027        8.3397296280
 Pb         5.4497668999       -0.1340634327        5.6412395558
 Br         8.0711494453       -0.1665828975        5.4417191008
 Br         5.2251268242        2.4903940883        5.4548938402
 Br         5.3210599112       -0.2679502109        8.3685798437
  C         7.8212192006        2.3485454811        8.4850335829
  N         7.8428273153        2.9383837192        7.0954681917
  H         7.7586931344        3.9670822320        7.0527589913
  H         7.0384132089        2.5651529310        6.5438634039
  H         8.7212488564        2.6891223429        6.6049819068
  H         6.9487234918        2.7573325930        9.0221041155
  H         8.7402549259        2.6352177001        9.0170541281
  H         7.7232135717        1.2658131558        8.3570466802
 Pb        -0.2894688765        5.1791297554        5.7188925972
 Br         2.6486757962        5.3460971918        5.0214509086
 Br        -0.2947791311        8.0209896933        5.5824287666
 Br        -0.2863597668        5.3155804128        8.3842937044
  C         2.5672939257        7.6529624564        8.4628596904
  N         2.5552733109        8.2781496666        7.0872923239
  H         2.5708295387        9.3080314305        7.0400610923
  H         1.7153604609        7.9472803603        6.5675442045
  H         3.3924824905        7.9413897422        6.5629880024
  H         1.6763807991        7.9613009325        9.0235040488
  H         3.4777500134        7.9669935785        8.9955359818
  H         2.5833275080        6.5765528294        8.2682112349
 Pb         5.4271823153        5.2173710784        5.7789467803
 Br         7.9945649195        5.3982016745        5.3359840324
 Br         5.2515898743        8.1409005884        5.4976500950
 Br         5.2962396674        5.3400724714        8.3590795914
  C         7.8299527183        7.6563627951        8.4701296062
  N         7.8465573354        8.2715620349        7.0918052628
  H         7.7487047348        9.2985803570        7.0211163653
  H         7.0481385427        7.8741323939        6.5468256897
  H         8.7021008897        7.9888283271        6.5832968772
  H         6.9352074847        8.0109390522        9.0043080077
  H         8.7416812180        7.9388358513        9.0082094683
  H         7.7535014365        6.5817544869        8.2828545177
      96
 i =       11, E =      -805.3323034053
 Pb        -0.2727668365       -0.1861911230       -0.0215273852
 Br         2.6122291631       -0.0838316990       -0.1205915483
 Br        -0.1700375976        2.5506539850       -0.0024142600
 Br        -0.1768897242       -0.2137649378        2.7625148723
  C         2.6274811471        2.4184787427        3.1839340397
  N         2.6353518242        2.9822010368        1.8232371091
  H         2.6419721477        3.9960786669        1.7883682613
  H         1.7827451451        2.6830959590        1.3123791371
  H         3.4750983106        2.6615590345        1.3092916767
  H         1.7251817999        2.7559554651        3.6930173122
  H         3.5255691172        2.7760613365        3.6882349174
  H         2.6439344758        1.3424517580        3.1172608154
 Pb         5.3841079337       -0.1591148596        0.0357437874
 Br         8.3178841894       -0.1188034033       -0.0236686557
 Br         5.3855124741        2.6194843062       -0.0106947803
 Br         5.4397528653       -0.1634208194        2.8101630383
  C         7.9739986725        2.4197642766        3.1944365666
  N         7.9823162640        2.9701606004        1.8265801091
  H         7.9287945818        3.9834976007        1.7758481195
  H         7.1697904532        2.6024065001        1.2969515547
  H         8.8503955846        2.7046509289        1.3378967925
  H         7.1183094742        2.8517777236        3.7095659197
  H         8.9105133685        2.6954282496        3.6827135900
  H         7.8670608017        1.3484976278        3.1458626527
 Pb        -0.2635669827        5.3977060832        0.0265530111
 Br         2.5780389491        5.4277048077       -0.1547864881
 Br        -0.2701876734        8.1012890207        0.0911117434
 Br        -0.1928886194        5.3114267122        2.8840409024
  C         2.6142867044        7.7555560158        3.1501670352
  N         2.6266916606        8.3488727150        1.8022963571
  H         2.6381107741        9.3620342086        1.7683032312
  H         1.7723098595        8.0249674349        1.3085966726
  H         3.4650831471        8.0027633715        1.2991573009
  H         1.7235829131        8.0701045517        3.6914158702
  H         3.5249962443        8.0584479436        3.6701407510
  H         2.6247015691        6.6902943337        3.0285645345
 Pb         5.3487873289        5.4019850473        0.0803333996
 Br         8.3657693262        5.4506331867       -0.0407036189
 Br         5.3478778622        8.1568242561        0.0810678380
 Br         5.3900962123        5.3605884773        2.8807240557
  C         7.9709102256        7.7479751023        3.1648411040
  N         7.9771083108        8.3294546700        1.8109227718
  H         7.9194872352        9.3430404860        1.7660329577
  H         7.1599852518        7.9567014977        1.2939871563
  H         8.8446363253        8.0479128574        1.3277950061
  H         7.1013029755        8.1305485046        3.6986819017
  H         8.9014439226        8.0152392482        3.6673571193
  H         7.8974752230        6.6827435931        3.0645149854
 Pb        -0.2795513704       -0.2484707636        5.4317609938
 Br         2.5992754043       -0.1377352123        5.3028737198
 Br        -0.1895470814        2.4983528615        5.5039720295
 Br        -0.2474052660       -0.2775089476        8.2735637873
  C         2.6235153506        2.3807724038        8.4658100833
  N         2.6227257775        2.9868892477        7.1222466318
  H         2.6232556182        3.9982598429        7.1047405262
  H         1.7697812922        2.6783318262        6.6197268862
  H         3.4612884342        2.6589592710        6.6068573432
  H         1.7271771051        2.6970686570        8.9973538529
  H         3.5295086583        2.7159697303        8.9738627510
  H         2.6386543406        1.3094764247        8.3460418716
 Pb         5.4482260791       -0.2065816730        5.5452906592
 Br         8.3889343166       -0.1268036323        5.4481841111
 Br         5.3205778297        2.6374924277        5.5054608793
 Br         5.3980664282       -0.2555891240        8.3644393840
  C         7.9705593685        2.3712857644        8.4678458740
  N         7.9966979737        2.9627990464        7.1191596403
  H         7.9253970723        3.9739668644        7.0794125013
  H         7.1930427862        2.5887113027        6.5809639741
  H         8.8775436328        2.7140978131        6.6395019737
  H         7.0995622067        2.7676572262        8.9890813282
  H         8.8946380737        2.6445141585        8.9801226597
  H         7.8850073539        1.3032524488        8.3689385523
 Pb        -0.3053221481        5.2748652204        5.5088299025
 Br         2.6596890514        5.3847461365        5.0490988349
 Br        -0.2649064745        8.0292490954        5.6049264451
 Br        -0.2707606360        5.3014539741        8.4486616015
  C         2.6210085025        7.7145303684        8.4381218961
  N         2.6071077021        8.3379697562        7.1023652742
  H         2.6127348699        9.3527485384        7.0717178203
  H         1.7613891132        8.0161714133        6.6001573599
  H         3.4479463208        7.9998301716        6.5966420482
  H         1.7294205278        8.0138203707        8.9856542991
  H         3.5274137335        8.0202704691        8.9626847035
  H         2.6273773090        6.6523138495        8.2825801935
 Pb         5.4500515490        5.2498431691        5.5854434152
 Br         8.2859443245        5.4565937529        5.2815440089
 Br         5.3375618837        8.1470726789        5.5182158825
 Br         5.3598544594        5.3361138474        8.5157829264
  C         7.9813952086        7.7200086324        8.4480601857
  N         7.9887667608        8.3257245643        7.1076645486
  H         7.9157171693        9.3367542934        7.0597322424
  H         7.1878337113        7.9395782109        6.5788854266
  H         8.8671033145        8.0594554771        6.6268776163
  H         7.0936325050        8.0659118851        8.9767634119
  H         8.8943607286        7.9874852336        8.9778620123
  H         7.9250164812        6.6588553816        8.3059382620
      96
 i =       12, E =      -805.3892103928
 Pb        -0.2143946293       -0.3150012752       -0.0115033878
 Br         2.6035717630       -0.1015793764       -0.1269736218
 Br        -0.1941912469        2.6096635813       -0.0287293035
 Br        -0.2182653871       -0.2173243582        2.7037702657
  C         2.6226461098        2.4297910889        3.1660211598
  N         2.6224742133        2.9855795934        1.8053735579
  H         2.6384583692        4.0051268980        1.7785977598
  H         1.7700934766        2.6854829626        1.2992916737
  H         3.4685700682        2.6648463895        1.3034333406
  H         1.7215495541        2.7632738795        3.6775279845
  H         3.5156075647        2.7811812718        3.6783972402
  H         2.6367512586        1.3484882443        3.1049973413
 Pb         5.3825490881       -0.2712595647        0.0182558845
 Br         8.2680943780       -0.1241471238       -0.0314148431
 Br         5.3748075300        2.6197545251       -0.0373931025
 Br         5.4203856354       -0.1615535697        2.7817075622
  C         7.9537769351        2.4318494000        3.1825966235
  N         7.9712717016        2.9689333814        1.8126739773
  H         7.9054506359        3.9877075802        1.7692251156
  H         7.1532145816        2.6041076501        1.2916679029
  H         8.8399227850        2.7061546694        1.3265193075
  H         7.1029003411        2.8627608971        3.7008998554
  H         8.8910883736        2.7015944684        3.6683847022
  H         7.8466293318        1.3553344723        3.1381801746
 Pb        -0.1980726243        5.4013635296        0.0721796887
 Br         2.5510051961        5.4332446520       -0.1486147058
 Br        -0.2905203311        8.2012806958        0.0651514987
 Br        -0.2386182221        5.3269036206        2.7807718767
  C         2.6090439100        7.7823703306        3.1310327016
  N         2.6117100685        8.3627416736        1.7810292524
  H         2.6345563980        9.3812339021        1.7570365634
  H         1.7582080164        8.0412448346        1.2901858608
  H         3.4574072040        8.0196099478        1.2895311539
  H         1.7168628910        8.0896581242        3.6729704910
  H         3.5167790011        8.0760259552        3.6586755733
  H         2.6132423753        6.7116084831        3.0116065997
 Pb         5.3426438439        5.4629141222        0.0738139448
 Br         8.3092009255        5.4612392845       -0.0477178979
 Br         5.3327513618        8.2293452320        0.0554600442
 Br         5.3845892961        5.3656790476        2.8543879392
  C         7.9519424848        7.7742168469        3.1499261630
  N         7.9649964850        8.3378464557        1.7917933782
  H         7.8972030823        9.3568259459        1.7590597819
  H         7.1405602669        7.9708507033        1.2845749145
  H         8.8358593966        8.0630163855        1.3125938047
  H         7.0854248889        8.1510144231        3.6902872365
  H         8.8841270349        8.0311663792        3.6516262558
  H         7.8774727105        6.7020401559        3.0524603893
 Pb        -0.1812767668       -0.3430980128        5.4560709543
 Br         2.6235515879       -0.1613438943        5.3185333135
 Br        -0.2132312026        2.4981320913        5.4955879294
 Br        -0.2633603413       -0.2636749837        8.2631802601
  C         2.6198476684        2.3876447754        8.4369867079
  N         2.6074137342        2.9906770838        7.0963557354
  H         2.6181999028        4.0079238990        7.0752286798
  H         1.7579873813        2.6864216709        6.5897965508
  H         3.4492036870        2.6679465647        6.5848693370
  H         1.7211418389        2.6990909048        8.9649696930
  H         3.5220090537        2.7184381002        8.9495668826
  H         2.6301892759        1.3111319258        8.3165831998
 Pb         5.3961502592       -0.2727021327        5.5099070784
 Br         8.3199219490       -0.1334597154        5.4332829655
 Br         5.3176611821        2.4933279723        5.4989415112
 Br         5.3792941472       -0.2430893975        8.3537775078
  C         7.9512895419        2.3791679669        8.4394863116
  N         7.9845247328        2.9636534446        7.0913421684
  H         7.9030480560        3.9798437795        7.0604574684
  H         7.1789528262        2.5907070726        6.5579336965
  H         8.8657830611        2.7194836033        6.6129904801
  H         7.0821750897        2.7729789273        8.9615912412
  H         8.8758999968        2.6440788126        8.9506205712
  H         7.8621055096        1.3053932194        8.3410096629
 Pb        -0.2236854384        5.3135558894        5.5378567769
 Br         2.5474621311        5.3813111605        5.0880710624
 Br        -0.2833580030        8.1173842149        5.5808172472
 Br        -0.2979989855        5.3085508289        8.3585154591
  C         2.6138779229        7.7348757456        8.4068153904
  N         2.5941705224        8.3459810256        7.0689368164
  H         2.6056426035        9.3667179414        7.0468604602
  H         1.7455809407        8.0343064096        6.5693664080
  H         3.4420858130        8.0179998849        6.5693306706
  H         1.7209915203        8.0238628243        8.9564741664
  H         3.5195219478        8.0309173118        8.9356245856
  H         2.6178113544        6.6663751186        8.2519732018
 Pb         5.3868908804        5.4800137578        5.5516974040
 Br         8.3615030719        5.4614354227        5.2565320939
 Br         5.3327060634        8.1559377923        5.5027444872
 Br         5.3512084110        5.3358155785        8.4419239178
  C         7.9601962416        7.7405004655        8.4158308503
  N         7.9751892021        8.3324000493        7.0720344155
  H         7.8910755034        9.3493575168        7.0417872121
  H         7.1645392751        7.9554264725        6.5540619263
  H         8.8610753328        8.0770663494        6.5992216505
  H         7.0769773051        8.0784423358        8.9537966635
  H         8.8751027196        7.9969596492        8.9471507746
  H         7.9060142372        6.6721260885        8.2790401841
      96
 i =       13, E =      -805.3909245021
 Pb        -0.1946160559       -0.2057857109       -0.1211522642
 Br         2.4871578171       -0.1718942155       -0.1661857367
 Br        -0.2214220806        2.5355561757       -0.0654868173
 Br        -0.2566427651       -0.2397485960        2.7349846875
  C         2.5637064414        2.4245338307        3.1784477811
  N         2.5587258014        2.9695933955        1.7805735868
  H         2.5831221763        4.0068689843        1.7584458753
  H         1.7118396856        2.6699869361        1.2641888288
  H         3.4035461442        2.6486466732        1.2718891848
  H         1.6702149936        2.7633101020        3.7044179989
  H         3.4467734375        2.7818817117        3.7085569350
  H         2.5782663396        1.3253026627        3.1130409522
 Pb         5.3474497033       -0.1966048465        0.0089939328
 Br         8.0959601221       -0.1886321419       -0.0793974947
 Br         5.2652730476        2.5802243629       -0.0843849132
 Br         5.3142642230       -0.1713794497        2.7478575935
  C         7.7869683874        2.4274527437        3.2014685371
  N         7.8096690242        2.9479887796        1.7925813006
  H         7.7221020148        3.9851926800        1.7435358303
  H         6.9961439643        2.5815540136        1.2592894975
  H         8.6751650844        2.6906672012        1.2979111780
  H         6.9483240813        2.8765232666        3.7343875548
  H         8.7199668930        2.6938464687        3.6969540251
  H         7.6563780169        1.3324352122        3.1551752379
 Pb        -0.2444919014        5.3944545472       -0.0266819319
 Br         2.5428246921        5.4117356402       -0.1764758013
 Br        -0.3247840359        8.1573965372        0.0223217690
 Br        -0.2658274941        5.3463377553        2.7802947030
  C         2.5530391068        7.7588575346        3.1458750622
  N         2.5390881609        8.3232454223        1.7572977180
  H         2.5780192072        9.3609369726        1.7264725611
  H         1.6987108545        8.0113759650        1.2445738588
  H         3.3834329722        7.9878367153        1.2577315494
  H         1.6603897408        8.0675621075        3.6912439903
  H         3.4557989308        8.0501835640        3.6871384636
  H         2.5479746669        6.6708347763        3.0013717830
 Pb         5.3220458274        5.4005660628        0.0874676011
 Br         8.0341132154        5.4410127897       -0.0821795013
 Br         5.2200462234        8.2240023710       -0.0056348790
 Br         5.2934245652        5.3942769498        2.7728120388
  C         7.7886296192        7.7515772778        3.1649205646
  N         7.8029240740        8.3003620345        1.7680800583
  H         7.7137565847        9.3369524856        1.7321986668
  H         6.9871215615        7.9279295096        1.2462209390
  H         8.6663763308        8.0260721015        1.2777211236
  H         6.9271648402        8.1325316947        3.7167268615
  H         8.7174675699        8.0006998238        3.6783028561
  H         7.6887762348        6.6608467427        3.0524026801
 Pb        -0.1579565509       -0.3346055799        5.5398455458
 Br         2.5830939586       -0.2285211899        5.3257312116
 Br        -0.2458006390        2.4541792240        5.4796790997
 Br        -0.2996474118       -0.2920590527        8.2976566626
  C         2.5626418710        2.3754493476        8.4584620682
  N         2.5340431847        2.9724209696        7.0842286023
  H         2.5620102798        4.0079381261        7.0585028033
  H         1.6940645818        2.6759971878        6.5594080361
  H         3.3784034255        2.6641001765        6.5632788298
  H         1.6703514900        2.6908536400        9.0008761415
  H         3.4543255708        2.7092821646        8.9924629840
  H         2.5725850815        1.2821270078        8.3171458803
 Pb         5.3041769635       -0.3634763377        5.6067225059
 Br         8.1055790557       -0.1882506526        5.4356710674
 Br         5.2263845309        2.5676306996        5.4840311839
 Br         5.2796901570       -0.2624490429        8.3227635036
  C         7.7850625625        2.3675126280        8.4620035222
  N         7.8264191903        2.9405062290        7.0767050703
  H         7.7180262052        3.9746921809        7.0509792301
  H         7.0252690567        2.5710475275        6.5297922534
  H         8.7058564676        2.7103062226        6.5905488190
  H         6.9244102021        2.7745331233        8.9984626908
  H         8.7026743095        2.6258076217        8.9902358896
  H         7.6744427956        1.2763104065        8.3441321275
 Pb        -0.1574384995        5.2901746465        5.6242578512
 Br         2.5468186349        5.3442297042        5.1479387277
 Br        -0.3264719003        8.1199383790        5.5680334376
 Br        -0.3271181406        5.3289250024        8.3080969998
  C         2.5500519095        7.7014106612        8.4296550682
  N         2.5256963031        8.3012539628        7.0549994746
  H         2.5477770339        9.3408475172        7.0275987171
  H         1.6848222560        7.9980653848        6.5389719211
  H         3.3684080999        7.9897330086        6.5378557753
  H         1.6625641082        7.9904509601        8.9928944547
  H         3.4539541231        7.9955336187        8.9674475907
  H         2.5580241751        6.6159169356        8.2410921160
 Pb         5.2029272199        5.3331025922        5.6681747342
 Br         8.1255271831        5.4373186773        5.2815944414
 Br         5.2367739024        8.2422178826        5.4808130072
 Br         5.2632496562        5.3740754220        8.3248650752
  C         7.7904382072        7.7049630816        8.4388312045
  N         7.8227812231        8.2911805692        7.0588971625
  H         7.7037308189        9.3272773411        7.0243144446
  H         7.0173285767        7.9148226999        6.5279977930
  H         8.6959506099        8.0455709886        6.5676011209
  H         6.9144225901        8.0500676482        8.9912839099
  H         8.7029665023        7.9631531847        8.9759845872
  H         7.7216419305        6.6185466147        8.2733271823
      96
 i =       14, E =      -805.4169350118
 Pb        -0.2590778059       -0.1726466977       -0.0566379354
 Br         2.5141209070       -0.1948499562       -0.1787718479
 Br        -0.2225361201        2.5466630606       -0.0806138252
 Br        -0.2470151438       -0.2461063093        2.7023229120
  C         2.5358964586        2.4147425602        3.1931003560
  N         2.5400551202        2.9591528738        1.7822073189
  H         2.5568396659        3.9986407123        1.7466768702
  H         1.6973224818        2.6613920330        1.2581870462
  H         3.3724224458        2.6344191684        1.2579443780
  H         1.6462445967        2.7620483292        3.7180327961
  H         3.4173871398        2.7831273196        3.7205912306
  H         2.5508358330        1.3135378112        3.1229661855
 Pb         5.2704345279       -0.1150747222       -0.0082573327
 Br         8.0405854504       -0.2098764037       -0.0992197561
 Br         5.2235590501        2.5855775133       -0.0922135444
 Br         5.2734539052       -0.1905470980        2.7624272740
  C         7.7178607613        2.4189060247        3.2164760573
  N         7.7355958936        2.9368650053        1.7941661888
  H         7.6460055202        3.9759086288        1.7317245121
  H         6.9341734306        2.5626305341        1.2473152344
  H         8.5988975839        2.6812374284        1.2956446408
  H         6.8855518600        2.8863645036        3.7494860698
  H         8.6476869552        2.6870480880        3.7133797735
  H         7.5723620210        1.3218938499        3.1723866948
 Pb        -0.2830158595        5.3180174864       -0.0424268639
 Br         2.4905672623        5.4011136816       -0.1809588829
 Br        -0.3296294395        8.1488654595        0.0006151500
 Br        -0.2506680732        5.3446780794        2.7462963632
  C         2.5244826034        7.7295390841        3.1586080500
  N         2.5150242170        8.2946854012        1.7584729185
  H         2.5494616469        9.3355271895        1.7112142354
  H         1.6813076363        7.9876616205        1.2343448354
  H         3.3470425039        7.9578130367        1.2430334910
  H         1.6355596718        8.0487919048        3.7014533645
  H         3.4261311742        8.0291522918        3.6946659150
  H         2.5178342685        6.6394625617        3.0044832343
 Pb         5.2697234284        5.3429540216        0.0162413516
 Br         7.9862638762        5.4240621800       -0.0925771634
 Br         5.1742547828        8.1689907696       -0.0250154720
 Br         5.2467449043        5.3888320491        2.7878995757
  C         7.7200363847        7.7233186454        3.1761370872
  N         7.7275427417        8.2743199107        1.7686607160
  H         7.6359366885        9.3134790762        1.7187306033
  H         6.9268679357        7.8930681341        1.2309203909
  H         8.5858420282        7.9988630919        1.2715796579
  H         6.8644375041        8.1178438962        3.7256536643
  H         8.6461420348        7.9760923607        3.6904734371
  H         7.6077490963        6.6308400356        3.0617790563
 Pb        -0.2151625885       -0.2888645860        5.5770855191
 Br         2.5323742244       -0.2558763520        5.3281050303
 Br        -0.2429010279        2.4750016392        5.4782597416
 Br        -0.2995168667       -0.3067859504        8.2588051387
  C         2.5336696307        2.3635567355        8.4831850533
  N         2.5092496110        2.9629887694        7.0979684365
  H         2.5328988938        4.0006336317        7.0711344653
  H         1.6717302674        2.6671061502        6.5692518180
  H         3.3461326987        2.6547300716        6.5662342692
  H         1.6479403013        2.6816038695        9.0336647676
  H         3.4215253765        2.7007907199        9.0214214417
  H         2.5457284407        1.2683376500        8.3347587342
 Pb         5.3016466126       -0.1431430156        5.6132247496
 Br         8.0372631371       -0.2164340999        5.4493512674
 Br         5.1844459902        2.5637093942        5.4917882790
 Br         5.2394725452       -0.2865296458        8.3277362200
  C         7.7143369725        2.3539797057        8.4887062157
  N         7.7584904998        2.9295344700        7.0918414164
  H         7.6402927416        3.9659827752        7.0554426241
  H         6.9677165240        2.5541616038        6.5317874523
  H         8.6353343848        2.7059528596        6.6007908907
  H         6.8602859616        2.7748206447        9.0274558224
  H         8.6278273089        2.6096779658        9.0233816253
  H         7.5927135678        1.2608510877        8.3660309413
 Pb        -0.1978368885        5.2448701977        5.6192562672
 Br         2.5549769268        5.3253692405        5.1574055815
 Br        -0.3329869083        8.0471605329        5.5680550667
 Br        -0.3232604366        5.3302927637        8.3455261239
  C         2.5193307511        7.6662278830        8.4530536587
  N         2.5002112151        8.2725031587        7.0692535921
  H         2.5187184280        9.3148402201        7.0355545209
  H         1.6647000990        7.9663135669        6.5467105177
  H         3.3304952492        7.9579995622        6.5381448657
  H         1.6384712089        7.9620436852        9.0214736935
  H         3.4211683214        7.9655093448        8.9900035872
  H         2.5293346263        6.5792180135        8.2547267186
 Pb         5.2163603423        5.2860403006        5.6326679088
 Br         7.9592318584        5.4108912502        5.3234834376
 Br         5.1823145041        8.0361956310        5.4667118746
 Br         5.2211949757        5.3776660636        8.3747584685
  C         7.7204821584        7.6700371119        8.4658774550
  N         7.7537784348        8.2656332178        7.0774414000
  H         7.6276475791        9.3042223603        7.0306195293
  H         6.9651369633        7.8748237743        6.5294396180
  H         8.6178162084        8.0212025348        6.5748575314
  H         6.8489873741        8.0275189292        9.0178466533
  H         8.6296048060        7.9326298371        9.0031540342
  H         7.6428934662        6.5815322329        8.2910893232
      96
 i =       15, E =      -805.4184756584
 Pb        -0.2228020008       -0.2470818107        0.0221754519
 Br         2.6144438546       -0.1521810899       -0.1423986912
 Br        -0.2154146141        2.6228708213       -0.0699764441
 Br        -0.2199567125       -0.2346601512        2.7011466161
  C         2.5920323931        2.4177585867        3.1869404514
  N         2.6080550742        2.9665260506        1.8010595992
  H         2.6140059214        3.9918337249        1.7442205921
  H         1.7532347422        2.6696900633        1.2842796764
  H         3.4412592160        2.6354763264        1.2750419765
  H         1.6861716189        2.7724398259        3.6892115010
  H         3.4914054220        2.7921806487        3.6895638465
  H         2.6063563067        1.3314581553        3.1238586948
 Pb         5.3378638420       -0.2270454132        0.0087315951
 Br         8.1224763132       -0.1596117772       -0.0659314625
 Br         5.3448900583        2.6560318524       -0.0761483168
 Br         5.3815548670       -0.1785285004        2.7778347297
  C         7.8935086764        2.4231328716        3.2082943037
  N         7.9071925706        2.9463879944        1.8118088902
  H         7.8303988912        3.9690424174        1.7397311858
  H         7.1050674422        2.5604872540        1.2685441607
  H         8.7863725277        2.6871799361        1.3251990766
  H         7.0519129184        2.9012707379        3.7208110925
  H         8.8399367749        2.6946528038        3.6893311541
  H         7.7496556977        1.3425251473        3.1808362526
 Pb        -0.2535020606        5.3446231850        0.0602258774
 Br         2.5472501084        5.4152244824       -0.1489499780
 Br        -0.3104637199        8.1298478209        0.0072801746
 Br        -0.2253547643        5.3278631088        2.7607126719
  C         2.5710825993        7.7402246680        3.1395401062
  N         2.5829365899        8.3225332980        1.7705642103
  H         2.5999929817        9.3479943358        1.7153116816
  H         1.7306504414        8.0086196187        1.2637497281
  H         3.4158904862        7.9702066926        1.2544796222
  H         1.6793579771        8.0738704483        3.6768229734
  H         3.4881132493        8.0519184769        3.6544449092
  H         2.5714151398        6.6632566303        3.0197129255
 Pb         5.2699837634        5.3871937598        0.0027424043
 Br         8.1873092366        5.4263026751       -0.0629551295
 Br         5.2921495817        8.1634655449       -0.0076981980
 Br         5.3435470728        5.3576984010        2.7899517746
  C         7.8952232321        7.7345534744        3.1610895124
  N         7.8948732040        8.2984120545        1.7839321948
  H         7.8175637198        9.3216363563        1.7234257304
  H         7.0915370012        7.9072945088        1.2494840808
  H         8.7711294406        8.0233607749        1.2979279782
  H         7.0350280067        8.1490636797        3.6963737002
  H         8.8357161651        7.9966728667        3.6587280619
  H         7.7914477148        6.6572664412        3.0766123015
 Pb        -0.2630294849       -0.3048191251        5.3893866596
 Br         2.5895358177       -0.2177292641        5.3615455258
 Br        -0.2103116030        2.5365242941        5.4935376408
 Br        -0.2616963687       -0.2843407426        8.3089222061
  C         2.5838291236        2.3652539082        8.4798552394
  N         2.5760688741        2.9762443407        7.1242170972
  H         2.5800203697        3.9995297317        7.0984581305
  H         1.7210608056        2.6735611054        6.6119713464
  H         3.4125923477        2.6572064375        6.5913762149
  H         1.6877585621        2.6840804700        9.0197969307
  H         3.4895307075        2.7040940866        8.9964317216
  H         2.5998625914        1.2848729677        8.3468349173
 Pb         5.4130986223       -0.1894105299        5.4683511577
 Br         8.2078758732       -0.1724877098        5.4728157129
 Br         5.3058982726        2.5223618832        5.5039636109
 Br         5.3403470653       -0.2708291357        8.3145289243
  C         7.8888419100        2.3522904259        8.4881484808
  N         7.9372977632        2.9444630842        7.1234840383
  H         7.8230194140        3.9652100569        7.0671203798
  H         7.1477253807        2.5551069041        6.5633902254
  H         8.8258312422        2.7184071843        6.6374574197
  H         7.0268389652        2.7856223828        9.0090597213
  H         8.8183670558        2.6074756887        9.0074543980
  H         7.7700704968        1.2749131229        8.3841302135
 Pb        -0.3352958898        5.2568454214        5.4606429758
 Br         2.5141989482        5.3505522076        5.1460143120
 Br        -0.3028646482        8.0217528487        5.5660262086
 Br        -0.2897168922        5.3093609776        8.2961416547
  C         2.5725950177        7.6722050318        8.4406492492
  N         2.5590050833        8.2990742035        7.0907735799
  H         2.5673664441        9.3261024652        7.0604277422
  H         1.7097196661        7.9817711396        6.5825244017
  H         3.3968604832        7.9697404889        6.5684217680
  H         1.6834838587        7.9742800933        9.0005460816
  H         3.4853140054        7.9761461961        8.9666510193
  H         2.5803413574        6.5995742013        8.2775671503
 Pb         5.4684411838        5.2756468200        5.5553299536
 Br         8.1795214521        5.4121069082        5.3659264209
 Br         5.2795204041        8.1441644770        5.4609323659
 Br         5.3149639629        5.3503311937        8.3283743340
  C         7.9017478911        7.6802929550        8.4613612030
  N         7.9186827512        8.2914481647        7.1054828338
  H         7.8160329018        9.3129187610        7.0567873680
  H         7.1343759645        7.8863194038        6.5531744956
  H         8.8053099095        8.0471513589        6.6184696388
  H         7.0195438476        8.0456661625        8.9978346512
  H         8.8227377866        7.9401983677        8.9906883809
  H         7.8254308940        6.6060642316        8.3171975091
      96
 i =       16, E =      -805.4252199577
 Pb        -0.2677885735       -0.2431052077       -0.0806017989
 Br         2.5595058369       -0.1378464149       -0.1252163447
 Br        -0.2110966832        2.5207977615       -0.0556367106
 Br        -0.2247677042       -0.2267765783        2.7545649519
  C         2.6229300076        2.4306101971        3.1592327196
  N         2.6286373265        2.9689711743        1.7851413553
  H         2.6474500217        3.9896552955        1.7379885715
  H         1.7657305100        2.6682919631        1.2829018126
  H         3.4784788081        2.6384002521        1.2814374088
  H         1.7108888250        2.7792036695        3.6574766621
  H         3.5233985720        2.7973437154        3.6649477741
  H         2.6332402449        1.3480192472        3.1146542788
 Pb         5.4209217592       -0.2182601774       -0.0059962259
 Br         8.3020265718       -0.1440279477       -0.0471666124
 Br         5.3973923539        2.5372662820       -0.0785136892
 Br         5.4224840916       -0.1693986848        2.7093569015
  C         7.9789539977        2.4366714172        3.1873852247
  N         7.9998535990        2.9469449452        1.8029736894
  H         7.9190792395        3.9644772952        1.7339306486
  H         7.1881222341        2.5597235156        1.2743308584
  H         8.8884963537        2.6885141632        1.3284423001
  H         7.1371864740        2.9128132608        3.6946703683
  H         8.9339203323        2.7008077872        3.6615975618
  H         7.8368553071        1.3617512448        3.1764500510
 Pb        -0.2470246825        5.4163331559       -0.0349159682
 Br         2.5513906858        5.4228730095       -0.1389972246
 Br        -0.3049939094        8.1881241211        0.0172730218
 Br        -0.2552029819        5.3263394588        2.7531640480
  C         2.5950067764        7.7651288079        3.1071625407
  N         2.6029699571        8.3418407273        1.7514891804
  H         2.6294319799        9.3614632786        1.7119706407
  H         1.7405004650        8.0226490606        1.2611708173
  H         3.4510433025        7.9867991773        1.2563261892
  H         1.7016852186        8.0951558052        3.6459595147
  H         3.5158836339        8.0685246501        3.6246981485
  H         2.5950138514        6.6906925250        3.0137108912
 Pb         5.3850484206        5.4677240323       -0.0149493665
 Br         8.2253182493        5.4279962272       -0.0499145842
 Br         5.3394251328        8.2110309566       -0.0129718164
 Br         5.3932384054        5.3382713577        2.7999901939
  C         7.9814521177        7.7587106740        3.1363809940
  N         7.9849491147        8.3101487999        1.7703859196
  H         7.9048125516        9.3281951074        1.7188328946
  H         7.1703058726        7.9202465536        1.2528393999
  H         8.8732643922        8.0413839706        1.2956760037
  H         7.1212181879        8.1728474291        3.6728994659
  H         8.9300166688        8.0143088486        3.6259906524
  H         7.8805513821        6.6850393844        3.0724620456
 Pb        -0.2186207709       -0.3026843909        5.4775277271
 Br         2.6120629297       -0.2009875544        5.3460513520
 Br        -0.2129106418        2.4124847111        5.4613043117
 Br        -0.2471612382       -0.2708809098        8.1880641747
  C         2.6123978325        2.3722784778        8.4412681112
  N         2.5970513901        2.9798089064        7.1012919408
  H         2.6052508857        3.9988798835        7.0764358794
  H         1.7351147734        2.6797064231        6.5964159181
  H         3.4434000715        2.6655149353        6.5797935172
  H         1.7084361133        2.6859159906        8.9736642055
  H         3.5226955918        2.7078803789        8.9535933217
  H         2.6257803727        1.2966302459        8.3190902393
 Pb         5.4233661859       -0.3075984332        5.4886004274
 Br         8.2917331174       -0.1514382063        5.4417531523
 Br         5.3763630778        2.5320813613        5.4880626931
 Br         5.3865026590       -0.2549270548        8.2431279981
  C         7.9764333815        2.3611312386        8.4492795762
  N         8.0337899249        2.9465208729        7.0991093927
  H         7.9130516155        3.9611211142        7.0550810711
  H         7.2373928765        2.5559638687        6.5514308428
  H         8.9337421725        2.7242107152        6.6259261175
  H         7.1110020031        2.7915177819        8.9648402760
  H         8.9132967989        2.6059620360        8.9649693482
  H         7.8533325931        1.2892285438        8.3581955737
 Pb        -0.2955784418        5.3085388957        5.4510438110
 Br         2.5937710056        5.3571526847        5.1630142313
 Br        -0.3064746670        8.1261046887        5.5190816503
 Br        -0.2921251116        5.2991522089        8.2525739320
  C         2.6004078208        7.6881225628        8.4002672509
  N         2.5774877925        8.3099321713        7.0656044466
  H         2.5909908446        9.3322492185        7.0417720166
  H         1.7206053456        7.9993872795        6.5636925444
  H         3.4294935997        7.9866239421        6.5552644858
  H         1.7033174037        7.9843083813        8.9528169483
  H         3.5183860676        7.9854916906        8.9232406779
  H         2.6029426566        6.6194222032        8.2533606316
 Pb         5.3937432307        5.4294706553        5.4239268165
 Br         8.2864148662        5.4182774435        5.3619629445
 Br         5.3482218828        8.1207598305        5.4291404487
 Br         5.3672677320        5.3310958574        8.2742543860
  C         7.9897862975        7.6993060838        8.4210042110
  N         8.0064486279        8.3008847026        7.0783960979
  H         7.9026701646        9.3167332102        7.0439310077
  H         7.2108860086        7.9045521454        6.5383202597
  H         8.9120466929        8.0689295284        6.6086805595
  H         7.1044740052        8.0593508519        8.9561357679
  H         8.9190208685        7.9467332920        8.9477414855
  H         7.9151503291        6.6293830333        8.2944206450
      96
 i =       17, E =      -805.4077906838
 Pb        -0.2845983218       -0.2261230238       -0.1252814896
 Br         2.5212175020       -0.1801846436       -0.1558053367
 Br        -0.2248659398        2.5910475116       -0.0846948030
 Br        -0.2647168540       -0.2372389735        2.6866082618
  C         2.5729964062        2.4466008608        3.1736010861
  N         2.5692406211        2.9693529757        1.7650160055
  H         2.6015743335        4.0073327520        1.7315703290
  H         1.7149817300        2.6657232696        1.2583203349
  H         3.4186745938        2.6385390236        1.2638934257
  H         1.6754296111        2.7951824880        3.6903529419
  H         3.4560835823        2.8126833178        3.7058312571
  H         2.5821167493        1.3450525485        3.1382159720
 Pb         5.3424110792       -0.1912099997       -0.1196759276
 Br         8.1672253429       -0.1830842971       -0.0836400593
 Br         5.2970121213        2.6314718776       -0.1176888152
 Br         5.3216108268       -0.1825112249        2.7809843529
  C         7.8310944639        2.4539159074        3.2116625798
  N         7.8609318936        2.9403259903        1.7907255293
  H         7.7593916271        3.9760381898        1.7224530492
  H         7.0519612322        2.5552831571        1.2580058803
  H         8.7391153471        2.6867288257        1.3085276621
  H         7.0042558033        2.9386813945        3.7361562590
  H         8.7735778132        2.7125013143        3.6979874017
  H         7.6721904445        1.3613243954        3.2070489389
 Pb        -0.3124612448        5.3729453622       -0.1392631805
 Br         2.4784751151        5.4426523323       -0.1762529264
 Br        -0.3310304233        8.1919422686       -0.0158743668
 Br        -0.3026861924        5.3714810661        2.6883003907
  C         2.5476285257        7.7945020075        3.1292920567
  N         2.5355738137        8.3498839288        1.7363203890
  H         2.5820055583        9.3881026406        1.6993826206
  H         1.6889132658        8.0400906730        1.2274252236
  H         3.3817271396        8.0061785494        1.2383375091
  H         1.6578504665        8.1209939608        3.6726662827
  H         3.4557892672        8.0914683738        3.6637718413
  H         2.5365007552        6.7014812320        3.0197141795
 Pb         5.3538254511        5.3448915396       -0.0440293176
 Br         8.1102853353        5.4522603616       -0.0907242672
 Br         5.2346242451        8.2442364178       -0.0616378338
 Br         5.3040145866        5.3860383314        2.6233738290
  C         7.8321265199        7.7885951320        3.1593351701
  N         7.8459590583        8.3157608331        1.7539821438
  H         7.7441578587        9.3517020334        1.7079140924
  H         7.0346824332        7.9289809267        1.2326987580
  H         8.7213944952        8.0539902160        1.2681064761
  H         6.9859506052        8.2035810898        3.7108255813
  H         8.7748391901        8.0323801897        3.6591539945
  H         7.7169323054        6.6959732868        3.0879959560
 Pb        -0.1759737812       -0.3366034584        5.6048840997
 Br         2.5418506478       -0.2424735687        5.3593769547
 Br        -0.2454587490        2.5209365296        5.4603612422
 Br        -0.2806747276       -0.2821218379        8.2886211241
  C         2.5645189598        2.3791493877        8.4904446077
  N         2.5312197811        2.9761124930        7.1176729611
  H         2.5559321774        4.0133165189        7.0949384467
  H         1.6816354262        2.6862666551        6.5975777661
  H         3.3795444507        2.6763096058        6.5932027093
  H         1.6695975953        2.6919556758        9.0354866159
  H         3.4580577432        2.7160906495        9.0248716517
  H         2.5737499378        1.2856264406        8.3580879918
 Pb         5.3131874042       -0.2879645773        5.5470730238
 Br         8.1627777478       -0.1910476204        5.4514473932
 Br         5.2843197837        2.5821713767        5.4995743729
 Br         5.2945940123       -0.2744836149        8.3124266018
  C         7.8311862827        2.3707194592        8.5001086274
  N         7.8964029290        2.9367752509        7.1135715920
  H         7.7561343997        3.9681846295        7.0880855810
  H         7.1036629842        2.5533964290        6.5576995044
  H         8.7927045862        2.7293620668        6.6395251149
  H         6.9770254475        2.8063599367        9.0288960108
  H         8.7552533554        2.6035957371        9.0349622591
  H         7.6887222611        1.2814234286        8.3996609436
 Pb        -0.1247507595        5.3002314762        5.5877452672
 Br         2.4977404815        5.3628977723        5.2364760960
 Br        -0.3495276973        8.0899324397        5.5161699328
 Br        -0.3263057512        5.3420376013        8.3075077127
  C         2.5463634969        7.7055441765        8.4553436686
  N         2.5163969087        8.3118225187        7.0863233751
  H         2.5384345961        9.3526863024        7.0596814727
  H         1.6713457357        8.0157656081        6.5662762669
  H         3.3611709924        8.0064467651        6.5607655372
  H         1.6556837765        7.9973279684        9.0161069732
  H         3.4573452140        7.9971188024        8.9866682651
  H         2.5487814917        6.6188952242        8.2815971773
 Pb         5.2115185134        5.3461254845        5.5820576729
 Br         8.1010350421        5.4397804495        5.3896665112
 Br         5.2598245176        8.1578852591        5.4274873025
 Br         5.2762688800        5.3901983777        8.3239419348
  C         7.8381939182        7.7171633237        8.4738510325
  N         7.8731959715        8.3053079446        7.0965301612
  H         7.7371134209        9.3398689681        7.0656574834
  H         7.0790021339        7.9195293873        6.5513263190
  H         8.7644284527        8.0866781424        6.6124748992
  H         6.9649351077        8.0770573251        9.0248991343
  H         8.7611775727        7.9587806596        9.0069049703
  H         7.7556808655        6.6295367808        8.3273920305
      96
 i =       18, E =      -805.4249397571
 Pb        -0.1576258661       -0.1771163820        0.0074579362
 Br         2.5072183491       -0.2096157837       -0.1896757377
 Br        -0.2427688447        2.5789195348       -0.1199564818
 Br        -0.2736684106       -0.2510258677        2.7152931804
  C         2.5325086246        2.4329748141        3.2059607996
  N         2.5399731653        2.9539729376        1.7777472235
  H         2.5597533048        3.9946606892        1.7224180751
  H         1.6983929059        2.6524586682        1.2549501056
  H         3.3638633711        2.6166251638        1.2498045304
  H         1.6431096910        2.7949467748        3.7195493746
  H         3.4076108667        2.8129510241        3.7326750416
  H         2.5432993551        1.3289638402        3.1617370052
 Pb         5.2578357152       -0.1352114239        0.0234366527
 Br         7.9127783802       -0.2054220294       -0.1212925689
 Br         5.2254775575        2.5865788110       -0.1456593860
 Br         5.2508328528       -0.1945665918        2.7116949702
  C         7.7173726752        2.4431175758        3.2424770187
  N         7.7461976890        2.9214928237        1.7988574531
  H         7.6430183337        3.9596997402        1.7175275508
  H         6.9545859626        2.5297837437        1.2499549088
  H         8.6128062365        2.6691262819        1.3067597378
  H         6.9028563048        2.9466322222        3.7666623391
  H         8.6505945485        2.7064185523        3.7313629066
  H         7.5473265326        1.3482233666        3.2379879363
 Pb        -0.2791452623        5.3603218088       -0.0075105986
 Br         2.4794256029        5.4070666569       -0.2023097262
 Br        -0.3527560579        8.1189059573       -0.0558190771
 Br        -0.2918432988        5.3524975941        2.7249184673
  C         2.5065850688        7.7505827967        3.1634934779
  N         2.4989488213        8.2996907413        1.7498910106
  H         2.5389414428        9.3423370404        1.6894612801
  H         1.6665414244        8.0031972172        1.2185525436
  H         3.3229813755        7.9620209015        1.2232827132
  H         1.6228343249        8.0902260938        3.7006293341
  H         3.4084962464        8.0608036151        3.6899709148
  H         2.4923018366        6.6552214606        3.0347946861
 Pb         5.2180673197        5.3948605347       -0.1110099557
 Br         7.9667283461        5.4166453827       -0.1258272570
 Br         5.1626875322        8.1322847704       -0.0893809138
 Br         5.2203551974        5.3685684833        2.7775217572
  C         7.7215135756        7.7461416800        3.1875796540
  N         7.7294101966        8.2700082002        1.7623022522
  H         7.6241848390        9.3098723912        1.7009587755
  H         6.9369686411        7.8799407848        1.2202803950
  H         8.5908016393        8.0110882128        1.2626213188
  H         6.8842223312        8.1791263693        3.7372514118
  H         8.6531102671        7.9955373722        3.6890941204
  H         7.5920192547        6.6511734196        3.1114776752
 Pb        -0.2539677403       -0.3046053281        5.5031021814
 Br         2.5389989031       -0.2720937056        5.3791308032
 Br        -0.2440462737        2.4976606911        5.4867622871
 Br        -0.2929560323       -0.2961231267        8.3580672481
  C         2.5223578099        2.3634642458        8.5512056833
  N         2.4945507482        2.9598925251        7.1591619522
  H         2.5138264619        3.9998455508        7.1400560729
  H         1.6541106278        2.6697410668        6.6314315000
  H         3.3282436226        2.6593537748        6.6190872997
  H         1.6392775319        2.6811697806        9.1049063016
  H         3.4054670828        2.7056215695        9.0918072743
  H         2.5342245047        1.2671914656        8.4111525339
 Pb         5.2837556176       -0.1851725553        5.5990118161
 Br         8.0356722861       -0.2225629682        5.4859113145
 Br         5.1979746171        2.5091210816        5.5256688216
 Br         5.2225046244       -0.2919247502        8.3002508697
  C         7.7198697032        2.3520030076        8.5663911938
  N         7.7825916166        2.9162424948        7.1609271973
  H         7.6406864757        3.9507352733        7.1214760782
  H         7.0084844639        2.5319155973        6.5816195233
  H         8.6692412937        2.7179526135        6.6776025075
  H         6.8767917815        2.8048281802        9.0948176491
  H         8.6325979970        2.5868782985        9.1081883514
  H         7.5669852417        1.2607983298        8.4578724360
 Pb        -0.2822119324        5.2816133817        5.5725274442
 Br         2.5129672773        5.3400382396        5.2585337212
 Br        -0.3548999389        8.0397505395        5.5402243729
 Br        -0.3169657393        5.3281862707        8.2477280290
  C         2.5012523335        7.6572343618        8.5156750413
  N         2.4814533131        8.2657266793        7.1294320206
  H         2.4943998749        9.3096387219        7.0984164842
  H         1.6453122360        7.9707281801        6.6011626953
  H         3.3071606321        7.9594064720        6.5847780184
  H         1.6228674456        7.9551489075        9.0846682823
  H         3.4035339757        7.9546680922        9.0494953622
  H         2.5065125173        6.5681079275        8.3285478311
 Pb         5.2272616033        5.2743628678        5.6009871894
 Br         7.9775229581        5.4066416898        5.4401287937
 Br         5.1697101192        8.1327497672        5.4414669544
 Br         5.1952295662        5.3807695683        8.2789409371
  C         7.7256287999        7.6685244247        8.5393233446
  N         7.7620971200        8.2643959945        7.1465185874
  H         7.6189150046        9.3017804856        7.1002990891
  H         6.9882648202        7.8693190543        6.5794901547
  H         8.6341143456        8.0465093159        6.6436206468
  H         6.8629373127        8.0415160694        9.0925055625
  H         8.6386155461        7.9169635452        9.0736947652
  H         7.6349534266        6.5782134565        8.3796183489
      96
 i =       19, E =      -805.3927669716
 Pb        -0.2637651556       -0.2148277663       -0.0014746215
 Br         2.5791604594       -0.1705098467       -0.1512819421
 Br        -0.2314468491        2.5505282816       -0.1009079564
 Br        -0.2499171211       -0.2467750706        2.7949741294
  C         2.5762824635        2.4339528514        3.2055422616
  N         2.5931451774        2.9562358007        1.7961470245
  H         2.6039487970        3.9839350213        1.7193323682
  H         1.7408941457        2.6558421064        1.2806027456
  H         3.4176599245        2.6151903614        1.2662646756
  H         1.6715841161        2.8052357742        3.6959871828
  H         3.4672458552        2.8238634950        3.7050622398
  H         2.5868551816        1.3440517976        3.1644332092
 Pb         5.2348434203       -0.2498200946        0.0009532073
 Br         8.1856520503       -0.1641797530       -0.0854863308
 Br         5.3194938358        2.5958264910       -0.1394739717
 Br         5.3382780274       -0.1820867483        2.7372804673
  C         7.8556151790        2.4449908071        3.2394471394
  N         7.8815601049        2.9245629748        1.8146609764
  H         7.7884826058        3.9480033387        1.7230656960
  H         7.0889123013        2.5227461616        1.2702109030
  H         8.7634017965        2.6693982161        1.3352033476
  H         7.0336860480        2.9634046940        3.7402134738
  H         8.8045939582        2.7125754583        3.7125779160
  H         7.6855153817        1.3654116872        3.2482958635
 Pb        -0.2012751293        5.3451653367        0.0159225621
 Br         2.5374399485        5.4101167734       -0.1778256213
 Br        -0.3356859378        8.1983504608       -0.0424886457
 Br        -0.2731692098        5.3414183207        2.7318958094
  C         2.5398781573        7.7533325595        3.1499890499
  N         2.5492994461        8.3168725687        1.7615292436
  H         2.5756811707        9.3450377975        1.6973455594
  H         1.7009411602        8.0113030588        1.2477507998
  H         3.3756664392        7.9639147335        1.2376505063
  H         1.6550773035        8.1077636808        3.6824518890
  H         3.4564306531        8.0722558129        3.6577020315
  H         2.5327509892        6.6702343202        3.0519357660
 Pb         5.2483892301        5.3894725977       -0.0193106290
 Br         8.0305379588        5.4113753208       -0.1115796582
 Br         5.2577939736        8.2177287515       -0.0751462415
 Br         5.2988744705        5.3451812291        2.7196993487
  C         7.8622199408        7.7485158046        3.1796343195
  N         7.8588356207        8.2859869779        1.7792085838
  H         7.7680985613        9.3096400499        1.7052376062
  H         7.0670824770        7.8809643975        1.2390852428
  H         8.7360592485        8.0227252460        1.2901401750
  H         7.0189709990        8.2011128740        3.7116536243
  H         8.8062370888        8.0078575851        3.6653237327
  H         7.7311850619        6.6673528837        3.1290548741
 Pb        -0.2064882037       -0.2859784899        5.4423664990
 Br         2.5833227073       -0.2393096160        5.4165794773
 Br        -0.2209058153        2.4688326723        5.5054110310
 Br        -0.2592563661       -0.2830891220        8.2728235602
  C         2.5608407841        2.3623424516        8.5564208862
  N         2.5458021508        2.9685891648        7.1878404571
  H         2.5505434354        3.9947684854        7.1655362131
  H         1.6913255298        2.6722683427        6.6737672745
  H         3.3795264802        2.6580782949        6.6483225227
  H         1.6683056351        2.6819381654        9.0991319033
  H         3.4592786936        2.7099379027        9.0757570417
  H         2.5786495809        1.2794304229        8.4314378360
 Pb         5.4082286484       -0.2755239171        5.4647131617
 Br         8.0503387294       -0.1887135560        5.5108672416
 Br         5.2825540922        2.5580745980        5.5444702838
 Br         5.3005917475       -0.2778047900        8.3341332311
  C         7.8566423559        2.3468405848        8.5743148702
  N         7.9204247146        2.9225456769        7.1939834465
  H         7.7879634645        3.9432783557        7.1371264921
  H         7.1495507500        2.5274196377        6.6136431091
  H         8.8207793505        2.7236589470        6.7195786354
  H         7.0086636066        2.8154892558        9.0853593746
  H         8.7844486852        2.5838649682        9.1002976119
  H         7.7058538106        1.2705295839        8.4833453382
 Pb        -0.3599876154        5.2346144516        5.3599939493
 Br         2.5577933799        5.3595019247        5.2922845391
 Br        -0.3347449682        8.1067446292        5.5418049516
 Br        -0.2894544661        5.3168621248        8.3451341258
  C         2.5411996018        7.6565427136        8.5119216776
  N         2.5277583151        8.2838190732        7.1534112766
  H         2.5318273011        9.3133374395        7.1279631003
  H         1.6791930062        7.9749261024        6.6412248549
  H         3.3603838225        7.9604856165        6.6193432001
  H         1.6568285162        7.9587717351        9.0757919893
  H         3.4530158907        7.9553439908        9.0377533911
  H         2.5460700842        6.5802348560        8.3571992366
 Pb         5.4191106847        5.3179001887        5.4263672753
 Br         8.0578062593        5.4038028534        5.4931309781
 Br         5.2472156818        8.1168306698        5.4513045509
 Br         5.2649111662        5.3591252943        8.2815971613
  C         7.8692441689        7.6704778528        8.5422847102
  N         7.8895162396        8.2824886917        7.1764060693
  H         7.7666631206        9.3038148759        7.1300917373
  H         7.1198639433        7.8708637061        6.6073333438
  H         8.7817695253        8.0605636252        6.6911914990
  H         6.9978121658        8.0503218346        9.0824421782
  H         8.7927183566        7.9149811005        9.0709030871
  H         7.7775923312        6.5930940987        8.4105064567
      96
 i =       20, E =      -805.4120055103
 Pb        -0.3345505680       -0.2480971448       -0.1139508849
 Br         2.5568955052       -0.1330719551       -0.1222662434
 Br        -0.2050714025        2.6002214085       -0.0654004460
 Br        -0.2366468954       -0.2298703821        2.6690679720
  C         2.6334899921        2.4447627571        3.1698738690
  N         2.6459363460        2.9570484431        1.7812689168
  H         2.6651814699        3.9745549852        1.7140872726
  H         1.7712813381        2.6515010296        1.2890995528
  H         3.4978222399        2.6147579562        1.2787419762
  H         1.7125331986        2.8119278250        3.6517368188
  H         3.5415660035        2.8292551335        3.6643625829
  H         2.6418140989        1.3639065612        3.1499306085
 Pb         5.4986388468       -0.1970498547       -0.1174260803
 Br         8.3253718339       -0.1369579193       -0.0517331699
 Br         5.4245494359        2.5912551525       -0.1212325709
 Br         5.4364936110       -0.1744989691        2.7927366826
  C         8.0312390321        2.4545456530        3.2100019506
  N         8.0590168022        2.9250059909        1.8080255757
  H         7.9663336880        3.9377640237        1.7144221885
  H         7.2492563108        2.5178695189        1.2806831797
  H         8.9639085050        2.6669814837        1.3473623671
  H         7.1943895284        2.9740263340        3.6963290344
  H         8.9997713704        2.7191274218        3.6721704204
  H         7.8581509585        1.3864146625        3.2383876557
 Pb        -0.3181071352        5.3779602917       -0.1221404703
 Br         2.5605716305        5.4191297607       -0.1636790008
 Br        -0.3158288250        8.1482057238       -0.0115215796
 Br        -0.2757836667        5.3297968271        2.6879175622
  C         2.5887544852        7.7678116473        3.1084408498
  N         2.6008197319        8.3335906793        1.7451064295
  H         2.6304374421        9.3500021077        1.6991296180
  H         1.7271743976        8.0139825769        1.2598012609
  H         3.4514970128        7.9685986574        1.2481300778
  H         1.6951851386        8.1222244549        3.6423963237
  H         3.5221742930        8.0801245488        3.6120812778
  H         2.5831660323        6.6920606827        3.0463830811
 Pb         5.3960693261        5.3833575906       -0.0560047785
 Br         8.2996005247        5.4068699787       -0.0886471474
 Br         5.3564566185        8.1619412979       -0.0586207844
 Br         5.4096775412        5.3282560325        2.6732779514
  C         8.0339071955        7.7628978206        3.1474127867
  N         8.0340499622        8.2954911349        1.7705628847
  H         7.9445045896        9.3089228651        1.6995519056
  H         7.2233784800        7.8833875651        1.2510932499
  H         8.9348998614        8.0326485321        1.2983770451
  H         7.1827360514        8.2198059679        3.6728438865
  H         9.0011430763        8.0158301325        3.6206239211
  H         7.9067003712        6.6912743463        3.1224166611
 Pb        -0.2317477065       -0.2884246408        5.5630092720
 Br         2.5988906618       -0.2099360292        5.3893421081
 Br        -0.2123699657        2.4753215925        5.4616254303
 Br        -0.2304131617       -0.2599470999        8.2350756206
  C         2.6158041146        2.3665413657        8.5016576791
  N         2.5985956545        2.9713028246        7.1571187676
  H         2.6024975307        3.9883212909        7.1331126219
  H         1.7250519249        2.6746790135        6.6569971396
  H         3.4514245137        2.6604841502        6.6324414815
  H         1.7041254859        2.6826165302        9.0317541893
  H         3.5335456294        2.7137389061        9.0065311941
  H         2.6342069694        1.2928059395        8.3928410485
 Pb         5.3711034431       -0.3090043957        5.4339890737
 Br         8.4162884994       -0.1559248003        5.4715651498
 Br         5.4128281198        2.5040419637        5.5093723091
 Br         5.3997301485       -0.2714208977        8.2512120703
  C         8.0294963015        2.3524053316        8.5165236812
  N         8.1003978341        2.9235497830        7.1592030810
  H         7.9659744411        3.9335257408        7.1130545938
  H         7.3127889564        2.5234434400        6.5984093958
  H         9.0266353540        2.7241082651        6.7062556223
  H         7.1701265055        2.8214492006        9.0195884491
  H         8.9795724710        2.5793898814        9.0324190067
  H         7.8761278496        1.2861856170        8.4486648534
 Pb        -0.2956015560        5.2966881478        5.4566690055
 Br         2.5251101450        5.3620787525        5.2596799173
 Br        -0.3285116848        8.0547078948        5.4825099693
 Br        -0.2795304442        5.2970528011        8.2695856594
  C         2.5978627572        7.6648195539        8.4539850767
  N         2.5751786151        8.2939278587        7.1207025336
  H         2.5834685123        9.3129107057        7.1025001005
  H         1.7087260238        7.9812067547        6.6215307237
  H         3.4322843333        7.9680659118        6.6068573452
  H         1.6938544521        7.9604099589        9.0063862488
  H         3.5261574430        7.9577395118        8.9734330991
  H         2.5968885980        6.5972997052        8.3231923088
 Pb         5.3721286480        5.3958075443        5.3795297546
 Br         8.3770518930        5.4036848151        5.4652332676
 Br         5.3752224156        8.1187460066        5.4043859190
 Br         5.3734839746        5.3414654037        8.2153530043
  C         8.0469974245        7.6833196383        8.4829895375
  N         8.0614406135        8.2892764513        7.1386829066
  H         7.9423655015        9.2991890760        7.1105469740
  H         7.2715508891        7.8810244170        6.5895007897
  H         8.9877193692        8.0729702161        6.6807053155
  H         7.1598990100        8.0551840123        9.0170859111
  H         8.9903277916        7.9137403385        9.0074965511
  H         7.9540996626        6.6151605676        8.3768044143
      96
 i =       21, E =      -805.3798734035
 Pb        -0.2363624088       -0.2343275589       -0.1237455355
 Br         2.5484507440       -0.1732432356       -0.1642333366
 Br        -0.2314003978        2.5789267266       -0.1013525508
 Br        -0.2824562114       -0.2320294988        2.7339517348
  C         2.5827623631        2.4629620937        3.1689791927
  N         2.5815369128        2.9572905515        1.7517347831
  H         2.6155072930        3.9936910504        1.7001957809
  H         1.7190942673        2.6455891465        1.2564751502
  H         3.4320078096        2.6114853388        1.2569782648
  H         1.6779138752        2.8270012379        3.6695636245
  H         3.4666926813        2.8428306111        3.6910565479
  H         2.5885297772        1.3599772254        3.1630231883
 Pb         5.3835006806       -0.2118647712       -0.0667073790
 Br         8.0821631364       -0.1693082677       -0.1018450471
 Br         5.3198423005        2.6107327783       -0.1609122090
 Br         5.3337678006       -0.1726871409        2.5779484188
  C         7.8687204628        2.4733763882        3.2187499364
  N         7.9091789014        2.9160955487        1.7852800147
  H         7.7962798700        3.9487901825        1.6940833400
  H         7.1021888490        2.5102766303        1.2599985260
  H         8.7992328634        2.6589097218        1.3184459814
  H         7.0502639609        2.9943758497        3.7216792751
  H         8.8219891120        2.7311218819        3.6938259332
  H         7.6821886824        1.3849614085        3.2559113336
 Pb        -0.3301997238        5.4035868907       -0.1354877611
 Br         2.4575243724        5.4246644646       -0.2043297341
 Br        -0.3477736296        8.1751567022       -0.0523175044
 Br        -0.3236175694        5.3569355330        2.6883550129
  C         2.5410432357        7.7919949133        3.1209951688
  N         2.5274274832        8.3316704820        1.7254500554
  H         2.5797052664        9.3693444833        1.6790872815
  H         1.6733552137        8.0262204068        1.2189591994
  H         3.3760498172        7.9838665068        1.2264447575
  H         1.6509724212        8.1419303182        3.6557778648
  H         3.4572453790        8.1000436458        3.6406698998
  H         2.5225854347        6.6960529756        3.0406904071
 Pb         5.3648879144        5.3641844956       -0.2243626871
 Br         8.1603215027        5.4174882269       -0.1299038001
 Br         5.2516760989        8.2138210115       -0.1014083493
 Br         5.3024333132        5.3654955034        2.6612875021
  C         7.8720720738        7.7907545926        3.1549978899
  N         7.8839342998        8.2920678948        1.7422617518
  H         7.7685153861        9.3253929148        1.6838669924
  H         7.0728827334        7.8892691915        1.2258686360
  H         8.7709347668        8.0362782364        1.2636279923
  H         7.0351485210        8.2434255044        3.6987386620
  H         8.8275315787        8.0270059125        3.6411355488
  H         7.7301491829        6.6986945787        3.1253822700
 Pb        -0.1910992918       -0.3758434902        5.4564742590
 Br         2.5417363720       -0.2448868897        5.3676255258
 Br        -0.2352718923        2.5357924690        5.4429549235
 Br        -0.2779563150       -0.2669906702        8.3388969134
  C         2.5646995660        2.3735982063        8.5118950430
  N         2.5277550609        2.9651418719        7.1397669212
  H         2.5513554058        4.0027016380        7.1200625029
  H         1.6713243831        2.6753355632        6.6249846105
  H         3.3815233138        2.6687870656        6.6147535185
  H         1.6641485914        2.6899317645        9.0518465429
  H         3.4634319264        2.7220064566        9.0372195027
  H         2.5799292137        1.2796679432        8.3930337476
 Pb         5.3328117602       -0.2393675681        5.6454009124
 Br         8.1977934924       -0.1888603107        5.4506317574
 Br         5.2991621309        2.5435915531        5.4756294454
 Br         5.2936745628       -0.2897811253        8.2683836498
  C         7.8710080199        2.3612061674        8.5287690611
  N         7.9470364736        2.9107013769        7.1404273781
  H         7.7938183107        3.9403591588        7.1087496453
  H         7.1637667465        2.5187977564        6.5732944133
  H         8.8618956738        2.7198062855        6.6849564959
  H         7.0241966480        2.8324412552        9.0440964716
  H         8.8061215353        2.5792491908        9.0590525226
  H         7.6992654089        1.2750822777        8.4548299270
 Pb        -0.1399922562        5.2919136465        5.5829246971
 Br         2.5176744506        5.3651492833        5.2469901341
 Br        -0.3614993568        8.1090317706        5.4700240888
 Br        -0.3126445609        5.3261708818        8.1680700971
  C         2.5408350817        7.6781237370        8.4722122589
  N         2.5106902468        8.2872132777        7.1078100040
  H         2.5298409195        9.3268112061        7.0879284572
  H         1.6585016905        7.9939077147        6.5906928359
  H         3.3598530141        7.9837965115        6.5815554241
  H         1.6448605816        7.9719791785        9.0290703375
  H         3.4594847583        7.9685493268        8.9978872379
  H         2.5400442004        6.5909912306        8.3094285674
 Pb         5.2262979195        5.3148607298        5.5161636039
 Br         8.0876624373        5.4233162207        5.4271005597
 Br         5.2657826727        8.0926871960        5.3610000169
 Br         5.2677739615        5.3833387082        8.2896679848
  C         7.8824093490        7.6973641072        8.4976850587
  N         7.9188265443        8.2855838715        7.1219552608
  H         7.7649349438        9.3171464550        7.0966886022
  H         7.1282684076        7.8914720448        6.5726777899
  H         8.8240539872        8.0838854035        6.6461143780
  H         7.0098483428        8.0713839338        9.0466642421
  H         8.8163931708        7.9258044041        9.0246074944
  H         7.7828179092        6.6097369784        8.3684662072
      96
 i =       22, E =      -805.4068760214
 Pb        -0.1620203871       -0.1657756808        0.0619914285
 Br         2.4818915155       -0.2154786294       -0.2012516142
 Br        -0.2547861662        2.5618389141       -0.1400891874
 Br        -0.3037625912       -0.2473515807        2.7240049396
  C         2.5242582423        2.4632273470        3.2029980734
  N         2.5272902378        2.9506251386        1.7572415715
  H         2.5578442310        3.9985598373        1.6930412350
  H         1.6855462633        2.6390530469        1.2434131418
  H         3.3525801297        2.5997946766        1.2406400842
  H         1.6376291472        2.8359336548        3.7116136027
  H         3.3903493111        2.8528659414        3.7335026403
  H         2.5315981760        1.3485935715        3.1940703125
 Pb         5.1718215352       -0.1719485283       -0.0902268650
 Br         7.9703002154       -0.2036273431       -0.1503809572
 Br         5.2153321019        2.5689089756       -0.1952845288
 Br         5.2243871621       -0.1738117565        2.6989565449
  C         7.6978652692        2.4763776577        3.2535697463
  N         7.7408447106        2.9031205633        1.7872103196
  H         7.6207950986        3.9474190233        1.6882754746
  H         6.9518585104        2.4955255617        1.2476919621
  H         8.6108957637        2.6469953777        1.3074256848
  H         6.8977180266        3.0103918982        3.7663798646
  H         8.6315722887        2.7353019270        3.7395250652
  H         7.5013569221        1.3768598866        3.2930092569
 Pb        -0.2501534590        5.3829598494       -0.0791973498
 Br         2.4452305588        5.4126692085       -0.2483074705
 Br        -0.3723771797        8.1657119058       -0.0976850150
 Br        -0.3338006283        5.3633984589        2.6849855803
  C         2.4843844679        7.7833377410        3.1609615565
  N         2.4677845755        8.3077944995        1.7329850491
  H         2.5197958349        9.3588197709        1.6699539049
  H         1.6362427408        8.0162581665        1.2007855652
  H         3.2935744927        7.9694958877        1.2093174453
  H         1.6061872176        8.1395644357        3.6957621398
  H         3.3847223347        8.0974810200        3.6845874938
  H         2.4604834531        6.6763238326        3.0578972590
 Pb         5.2312086132        5.4226157551       -0.0857404279
 Br         7.8898766930        5.4050402247       -0.1799609826
 Br         5.1472280661        8.1612826678       -0.1353935128
 Br         5.1935442164        5.3663851067        2.6812736896
  C         7.7027033811        7.7836951094        3.1897400808
  N         7.7143170669        8.2708785238        1.7440426990
  H         7.5903739144        9.3167652159        1.6782536767
  H         6.9223374617        7.8709254980        1.2106418977
  H         8.5794934016        8.0181388627        1.2490492063
  H         6.8819188035        8.2454234599        3.7410620977
  H         8.6400516802        8.0204886447        3.6844430867
  H         7.5474539414        6.6806136900        3.1506712732
 Pb        -0.2320733294       -0.2995974570        5.5126740909
 Br         2.5615790653       -0.2793738119        5.3927219590
 Br        -0.2388915220        2.4786531528        5.4707827650
 Br        -0.3051109652       -0.2941631379        8.2796295061
  C         2.5069180991        2.3707951505        8.5834405100
  N         2.4680646932        2.9569477782        7.1821014529
  H         2.4933130367        4.0051573786        7.1668143538
  H         1.6298731594        2.6673876141        6.6538794136
  H         3.3047072903        2.6630428269        6.6434364332
  H         1.6244498614        2.6886448116        9.1375521551
  H         3.3845358217        2.7230679901        9.1254262236
  H         2.5231199978        1.2648848857        8.4556134773
 Pb         5.2749568680       -0.2197724746        5.5846096501
 Br         7.9488754429       -0.2226412628        5.4867378309
 Br         5.1781859576        2.5150784133        5.5089229465
 Br         5.1872791355       -0.3029595557        8.3801135018
  C         7.7012159797        2.3562063592        8.6056156144
  N         7.7757618737        2.8959877903        7.1863705602
  H         7.6189020368        3.9376872099        7.1496491377
  H         7.0118263725        2.5046759365        6.5990428368
  H         8.6711561927        2.7120105042        6.7181377918
  H         6.8728216572        2.8382553138        9.1304345868
  H         8.6170691744        2.5738124006        9.1479203879
  H         7.5182609842        1.2589461567        8.5221039431
 Pb        -0.2231555024        5.3304107004        5.5048491739
 Br         2.5086458533        5.3555260372        5.2644694290
 Br        -0.3751481767        8.0463113220        5.5046603917
 Br        -0.3277315128        5.3385077457        8.3426661120
  C         2.4782642478        7.6623625785        8.5473370551
  N         2.4559819631        8.2654405550        7.1532870358
  H         2.4709839397        9.3173852508        7.1295855523
  H         1.6202016836        7.9791891115        6.6219386661
  H         3.2831495303        7.9703151146        6.6054071050
  H         1.6006960830        7.9611852783        9.1163059942
  H         3.3811329125        7.9551445801        9.0810771514
  H         2.4804135856        6.5638927098        8.3611418218
 Pb         5.1629021709        5.2667359360        5.6163706382
 Br         7.9117409047        5.4115080791        5.4535841196
 Br         5.1437728615        8.1353509289        5.3873509414
 Br         5.1479775968        5.3942205803        8.1798424398
  C         7.7099987859        7.6808612729        8.5744312135
  N         7.7528611994        8.2682724162        7.1704645626
  H         7.5878636074        9.3122685908        7.1350901668
  H         6.9813672582        7.8732107877        6.6020486813
  H         8.6303205184        8.0714245439        6.6711870617
  H         6.8566437568        8.0658919865        9.1347452311
  H         8.6268793026        7.9149108071        9.1064016522
  H         7.6057266791        6.5819308018        8.4252667749
      96
 i =       23, E =      -805.4577602143
 Pb        -0.2300611368       -0.1663255198       -0.0010204005
 Br         2.4815955507       -0.2005732745       -0.1795715527
 Br        -0.2482680045        2.5833880297       -0.1247109139
 Br        -0.2917536030       -0.2492875837        2.7320334013
  C         2.5456925229        2.4590611404        3.2200012923
  N         2.5610524780        2.9485860037        1.7812115349
  H         2.5812088207        3.9868892598        1.6943193913
  H         1.7151449189        2.6405737787        1.2650192372
  H         3.3804344685        2.5966965609        1.2522479391
  H         1.6508697078        2.8419580886        3.7125645182
  H         3.4251822455        2.8592826026        3.7287909394
  H         2.5551629000        1.3561790181        3.2059443656
 Pb         5.2683511583       -0.1823713872       -0.0347056371
 Br         8.0644683857       -0.1849864225       -0.1208246808
 Br         5.2658342715        2.5850068581       -0.1853617731
 Br         5.2735818178       -0.1710455318        2.8161187023
  C         7.7755620082        2.4737922487        3.2668056357
  N         7.8120860174        2.9019257676        1.8063185474
  H         7.7048775212        3.9351950064        1.6956107473
  H         7.0278770379        2.4878276014        1.2604678596
  H         8.6906749565        2.6444119621        1.3308328267
  H         6.9694344313        3.0211340466        3.7637949737
  H         8.7178490521        2.7379055208        3.7432489498
  H         7.5793701870        1.3865231631        3.3102778266
 Pb        -0.2534946866        5.3372785806       -0.0241695641
 Br         2.5418036947        5.4180837327       -0.2301712772
 Br        -0.3600455783        8.1750260941       -0.0855455907
 Br        -0.3114752590        5.3613641492        2.7034261116
  C         2.4996232784        7.7773391469        3.1660861111
  N         2.5008644274        8.3111527320        1.7478511100
  H         2.5361436342        9.3514242946        1.6810478107
  H         1.6593033654        8.0135031632        1.2256737000
  H         3.3221063615        7.9592912652        1.2195684054
  H         1.6229733282        8.1432796027        3.7005533647
  H         3.4098194679        8.0981603939        3.6770825872
  H         2.4810921943        6.6800381226        3.0783724068
 Pb         5.1734857119        5.3762826838       -0.0282146724
 Br         7.9721692581        5.4008919992       -0.1686093623
 Br         5.1948957039        8.1708314642       -0.1266888008
 Br         5.2467217096        5.3458912396        2.6752220238
  C         7.7811960771        7.7756146202        3.2007433377
  N         7.7855271766        8.2750067824        1.7667152104
  H         7.6732266181        9.3101817130        1.6828034301
  H         6.9998060251        7.8627096813        1.2263205516
  H         8.6546307835        8.0179218507        1.2706290835
  H         6.9577736845        8.2545167302        3.7379545036
  H         8.7261788331        8.0218385533        3.6843456512
  H         7.6244151835        6.6836339309        3.1709752626
 Pb        -0.2263171779       -0.2653541674        5.5681370171
 Br         2.5236319505       -0.2660788222        5.4340841656
 Br        -0.2206444538        2.4639982871        5.4999774696
 Br        -0.2811979019       -0.2917904101        8.3019470092
  C         2.5274186770        2.3686505843        8.6193981431
  N         2.5027181503        2.9602627160        7.2256907669
  H         2.5100148759        3.9979948978        7.2082301346
  H         1.6542708354        2.6671239799        6.7054074091
  H         3.3344221007        2.6575445216        6.6817071823
  H         1.6404396913        2.6869963392        9.1699977340
  H         3.4137049857        2.7231471016        9.1502021514
  H         2.5486625444        1.2726309030        8.4999837849
 Pb         5.3085157973       -0.2803755122        5.5033686752
 Br         8.0662379831       -0.2084567028        5.5202791248
 Br         5.2294554859        2.5162516678        5.5534321607
 Br         5.2327972140       -0.3013365782        8.2697569696
  C         7.7758973498        2.3504652130        8.6435968082
  N         7.8483976211        2.8976478663        7.2331417834
  H         7.7037427385        3.9290280352        7.1819655855
  H         7.0894783363        2.4975057378        6.6415833642
  H         8.7515944594        2.7128223085        6.7678255526
  H         6.9465632604        2.8436424664        9.1598418308
  H         8.7006645289        2.5697909063        9.1774737084
  H         7.5952147808        1.2643087932        8.5693029660
 Pb        -0.3363788168        5.2561808148        5.4605285679
 Br         2.4827002821        5.3606257294        5.3007338870
 Br        -0.3642049880        8.0934282918        5.5251879997
 Br        -0.3094316300        5.3341680654        8.3161933137
  C         2.4994170056        7.6542382750        8.5764572417
  N         2.4870612891        8.2713032132        7.1942492656
  H         2.4907710426        9.3128145741        7.1724989143
  H         1.6435256604        7.9737451531        6.6728201079
  H         3.3142291047        7.9619496688        6.6482403423
  H         1.6200016580        7.9543956801        9.1469990385
  H         3.4059595800        7.9489884753        9.1083986945
  H         2.5011487296        6.5654190634        8.4103039490
 Pb         5.3057894164        5.3007734611        5.4215361966
 Br         8.0304002806        5.3987899471        5.5079385319
 Br         5.1891019718        8.1412357082        5.4279071010
 Br         5.1887391776        5.3881615805        8.3069028281
  C         7.7900195639        7.6736891598        8.6078608338
  N         7.8155777356        8.2742971050        7.2155498231
  H         7.6726006205        9.3064058292        7.1782646696
  H         7.0527820109        7.8643181637        6.6385130765
  H         8.7053446797        8.0731002796        6.7261390740
  H         6.9337385860        8.0651756622        9.1625323851
  H         8.7119628090        7.9053458522        9.1395222982
  H         7.6853481126        6.5845705745        8.4746407754
      96
 i =       24, E =      -805.4458485574
 Pb        -0.3633315072       -0.2519950762       -0.1473789173
 Br         2.6495424102       -0.1493990826       -0.1213604510
 Br        -0.2184081716        2.6061839774       -0.0812930654
 Br        -0.2561771338       -0.2277734872        2.7280281003
  C         2.6035572572        2.4544103949        3.1965951725
  N         2.6239436945        2.9394957034        1.7864213080
  H         2.6384225195        3.9553266795        1.6908709978
  H         1.7586306027        2.6306210290        1.2910512347
  H         3.4575146123        2.5848164985        1.2732339355
  H         1.6884284787        2.8389002510        3.6653569999
  H         3.5011340865        2.8561603320        3.6787210414
  H         2.6095012244        1.3740885938        3.1927714878
 Pb         5.3896324167       -0.2243495050       -0.0810162657
 Br         8.1900747787       -0.1395367457       -0.0640329297
 Br         5.3718992615        2.5795009798       -0.1499923666
 Br         5.3824274444       -0.1617226792        2.6493829074
  C         7.9497138717        2.4680323950        3.2437577405
  N         7.9841963006        2.8944285686        1.8138070587
  H         7.8918643132        3.9040325127        1.6909449785
  H         7.1925928748        2.4711862690        1.2809828257
  H         8.8854123969        2.6327413506        1.3594487251
  H         7.1323674965        3.0203873789        3.7119687180
  H         8.9146354126        2.7344645852        3.6991479841
  H         7.7575868139        1.4053205172        3.3017186741
 Pb        -0.2996121210        5.3801090324       -0.1309295059
 Br         2.4594223995        5.4046680646       -0.1881684718
 Br        -0.3282976040        8.1163123120       -0.0408111682
 Br        -0.2909794586        5.3167691298        2.7036299029
  C         2.5453255860        7.7530684813        3.1285808486
  N         2.5608058456        8.2971800453        1.7459996931
  H         2.5861126451        9.3132135646        1.6868098429
  H         1.6939085177        7.9837009174        1.2564015128
  H         3.3963708792        7.9285173064        1.2386841147
  H         1.6632069693        8.1237527390        3.6595779108
  H         3.4741934683        8.0741414711        3.6229334300
  H         2.5322110990        6.6767479639        3.0794676972
 Pb         5.3634995928        5.3508127612       -0.0790036984
 Br         8.2040278012        5.3749822010       -0.1194971536
 Br         5.3022334368        8.1512283884       -0.0899612972
 Br         5.3637686010        5.2956456948        2.6977208600
  C         7.9571975154        7.7501823725        3.1729450612
  N         7.9560562131        8.2599471972        1.7754483894
  H         7.8556613052        9.2696052467        1.6827404600
  H         7.1623414456        7.8319017615        1.2482604076
  H         8.8461035936        7.9954124350        1.2975437311
  H         7.1248207642        8.2425222610        3.6911332797
  H         8.9217164803        7.9971983181        3.6371633000
  H         7.8022355082        6.6814124423        3.1696188147
 Pb        -0.2576435439       -0.3070301368        5.5047093285
 Br         2.6036142903       -0.2304980604        5.4350687818
 Br        -0.1925726879        2.5124650518        5.4815619012
 Br        -0.2345554533       -0.2599829562        8.3379460747
  C         2.5794460411        2.3607569027        8.5775663390
  N         2.5647237831        2.9565654927        7.2164038972
  H         2.5600476177        3.9727857614        7.1929760936
  H         1.6964054303        2.6578195992        6.7167054739
  H         3.4064472034        2.6484242109        6.6828941918
  H         1.6759114711        2.6769625029        9.1108923884
  H         3.4867250700        2.7164131000        9.0832947716
  H         2.6048912495        1.2867571659        8.4777511358
 Pb         5.3611565676       -0.3047447835        5.4502515501
 Br         8.2469987645       -0.1766595976        5.5048209814
 Br         5.3577738533        2.5158281460        5.5439515715
 Br         5.3402988108       -0.2918311324        8.3196025005
  C         7.9481845112        2.3404330193        8.6013253475
  N         8.0233586765        2.8920112515        7.2241045671
  H         7.8859854239        3.9003456650        7.1667313814
  H         7.2565800155        2.4827210911        6.6482627867
  H         8.9487217004        2.7029179960        6.7787195728
  H         7.1096970952        2.8401979272        9.0995952329
  H         8.8959637358        2.5558893065        9.1146301197
  H         7.7691238861        1.2778222978        8.5510126032
 Pb        -0.3215677020        5.2574006763        5.4258087048
 Br         2.5387785475        5.3374282149        5.2855424059
 Br        -0.3442259978        8.0397707642        5.4988697953
 Br        -0.2806064340        5.2877050091        8.2767152792
  C         2.5545869727        7.6273545329        8.5245874023
  N         2.5424806587        8.2577150141        7.1787709628
  H         2.5419408116        9.2756937667        7.1642299106
  H         1.6808471405        7.9444576690        6.6803488540
  H         3.3875777851        7.9316037124        6.6567063942
  H         1.6606559720        7.9226464220        9.0845503559
  H         3.4746729932        7.9173430655        9.0483813898
  H         2.5509961291        6.5600485833        8.3971789409
 Pb         5.3596867456        5.3592784162        5.3815092986
 Br         8.1917180062        5.3614973966        5.4957460356
 Br         5.3116280091        8.0488126574        5.4045092923
 Br         5.2952505308        5.3403081708        8.1973591050
  C         7.9694129478        7.6499236915        8.5595549493
  N         7.9763999966        8.2568246693        7.2010757135
  H         7.8559865399        9.2641807493        7.1718607305
  H         7.2066751711        7.8361177475        6.6380857213
  H         8.8998811663        8.0541346883        6.7438420256
  H         7.1007464006        8.0401913877        9.1012309669
  H         8.9096400707        7.8694723077        9.0828601251
  H         7.8641274579        6.5827073855        8.4596924648
      96
 i =       25, E =      -805.4714538367
 Pb        -0.2463638774       -0.2463187600       -0.0319865367
 Br         2.5275414283       -0.1592741064       -0.1415782657
 Br        -0.2343429935        2.5407535289       -0.1052206308
 Br        -0.2859186330       -0.2262069903        2.7217362998
  C         2.5937862914        2.4741675821        3.1682893785
  N         2.6040882479        2.9470780032        1.7556130495
  H         2.6330209536        3.9732787124        1.6732726251
  H         1.7359200774        2.6269374931        1.2713210778
  H         3.4500109428        2.5851276140        1.2633775268
  H         1.6825482763        2.8569754488        3.6449914499
  H         3.4864784339        2.8725169336        3.6674497116
  H         2.5988671530        1.3806624497        3.1874042155
 Pb         5.3803140195       -0.2377529778       -0.1567966383
 Br         8.1646721842       -0.1510192518       -0.0908175983
 Br         5.3510557038        2.5889459756       -0.1636071093
 Br         5.3565416352       -0.1673515307        2.6928185782
  C         7.9188659747        2.4864038529        3.2226638096
  N         7.9608822526        2.8951516405        1.7898755965
  H         7.8540058733        3.9154662432        1.6682407342
  H         7.1613008312        2.4665698423        1.2716067406
  H         8.8634104096        2.6272344532        1.3431067037
  H         7.1032267982        3.0425762106        3.6964792962
  H         8.8807765845        2.7504429498        3.6825694029
  H         7.7124208487        1.4129405601        3.2989329739
 Pb        -0.3463137862        5.4010367663       -0.1455204459
 Br         2.5325447409        5.4181519635       -0.1979299663
 Br        -0.3544774551        8.2124332818       -0.0640541325
 Br        -0.3173555600        5.3357418317        2.6536013083
  C         2.5363761497        7.7833714526        3.1118337047
  N         2.5353287433        8.3149519219        1.7257760079
  H         2.5775710910        9.3428334295        1.6649736195
  H         1.6712227476        8.0016019122        1.2338215884
  H         3.3796206871        7.9506605546        1.2279722914
  H         1.6493982978        8.1557101161        3.6377955441
  H         3.4627701597        8.1047096041        3.6094331221
  H         2.5138054107        6.6949127765        3.0635751497
 Pb         5.3388113876        5.4016413089       -0.2508774857
 Br         8.1451324750        5.3862406251       -0.1338968471
 Br         5.2807681575        8.1586976397       -0.0951628051
 Br         5.3475931916        5.3161532027        2.6169644618
  C         7.9222328248        7.7859254524        3.1528310829
  N         7.9301422234        8.2740477904        1.7481747676
  H         7.8146487101        9.2959540322        1.6654402918
  H         7.1264877072        7.8483424866        1.2362943830
  H         8.8256896309        8.0132520781        1.2787095351
  H         7.0970334665        8.2798295894        3.6769419656
  H         8.8910448559        8.0218092674        3.6203008241
  H         7.7584979516        6.7058064970        3.1578594083
 Pb        -0.2094941519       -0.3220949297        5.4676451258
 Br         2.5583681532       -0.2430029056        5.3842229765
 Br        -0.2049145323        2.4718509440        5.4336845117
 Br        -0.2597468839       -0.2573894902        8.2003453862
  C         2.5695705125        2.3691458598        8.5337989924
  N         2.5409616133        2.9610459305        7.1724164945
  H         2.5495736317        3.9883385241        7.1452573702
  H         1.6783775478        2.6600270450        6.6679713392
  H         3.3909513199        2.6583010884        6.6449694621
  H         1.6621972586        2.6877840417        9.0620383358
  H         3.4746956879        2.7302048884        9.0418441158
  H         2.5930047148        1.2833394349        8.4330028814
 Pb         5.4038770195       -0.2570935857        5.4717266775
 Br         8.1649669571       -0.1958038479        5.4526435817
 Br         5.3359669651        2.5132609048        5.4877972035
 Br         5.3193101198       -0.3026159052        8.2532230980
  C         7.9170055858        2.3495277190        8.5587791065
  N         7.9986605181        2.8901631115        7.1788128593
  H         7.8449080045        3.9096985692        7.1244420949
  H         7.2275574179        2.4810321464        6.6074417111
  H         8.9243663623        2.7019157205        6.7370073744
  H         7.0797881463        2.8574143664        9.0556618548
  H         8.8667372728        2.5596454068        9.0707905794
  H         7.7227788308        1.2757674366        8.5118838815
 Pb        -0.2292234146        5.3389443377        5.4802211675
 Br         2.5272288287        5.3485083310        5.2341624925
 Br        -0.3630389460        8.0611024398        5.4538225311
 Br        -0.2948393846        5.3062156526        8.1940565321
  C         2.5419066678        7.6497529640        8.4834830818
  N         2.5204586921        8.2701278980        7.1330581868
  H         2.5300062986        9.2998403512        7.1179874616
  H         1.6611691198        7.9650408997        6.6284646170
  H         3.3719822640        7.9560233930        6.6140317070
  H         1.6422453535        7.9454659476        9.0352761066
  H         3.4645022712        7.9389527729        9.0055015108
  H         2.5350540895        6.5709210030        8.3433236519
 Pb         5.2743328818        5.2906674560        5.4837390399
 Br         8.1280529249        5.3746768750        5.4333526834
 Br         5.2927415134        8.1188642026        5.3340308238
 Br         5.2819748625        5.3606136354        8.2527322816
  C         7.9359503338        7.6737972039        8.5171734424
  N         7.9578712881        8.2711872802        7.1546749218
  H         7.8083221770        9.2910171159        7.1273661906
  H         7.1784296424        7.8592528657        6.6014918967
  H         8.8766970264        8.0747995907        6.6921193192
  H         7.0676589535        8.0667118824        9.0604681959
  H         8.8809529622        7.8934667956        9.0322068782
  H         7.8226626027        6.5953238448        8.4093901382
      96
 i =       26, E =      -805.4273599942
 Pb        -0.1913432674       -0.1177927042       -0.0281019585
 Br         2.4418459080       -0.2183814598       -0.1983393241
 Br        -0.2672985812        2.6264101724       -0.1532154414
 Br        -0.3184964006       -0.2509462547        2.7077572191
  C         2.5405459947        2.5038792978        3.1832183652
  N         2.5427757519        2.9607104131        1.7373942905
  H         2.5820464899        4.0144701653        1.6558200934
  H         1.6903832107        2.6349385366        1.2397737766
  H         3.3792609227        2.5950385142        1.2377978229
  H         1.6448135588        2.8915752847        3.6762430937
  H         3.4132259819        2.9061051225        3.7040451727
  H         2.5447390961        1.3807596968        3.2100141284
 Pb         5.2209676941       -0.1861851278       -0.0333299047
 Br         8.0632066349       -0.2055170761       -0.1512167102
 Br         5.2480388773        2.6011645428       -0.2272682840
 Br         5.2586521509       -0.1854633110        2.7356497601
  C         7.7538987417        2.5175892059        3.2423031861
  N         7.8057010178        2.9002702653        1.7729431962
  H         7.6807589071        3.9482243974        1.6489668054
  H         7.0124168351        2.4697988695        1.2490710170
  H         8.6906130653        2.6303210095        1.3141726757
  H         6.9549841745        3.0837445178        3.7321323071
  H         8.6994299417        2.7792314349        3.7180287817
  H         7.5344291276        1.4167076981        3.3259075116
 Pb        -0.2574732370        5.3617102762       -0.1045898077
 Br         2.4708590029        5.4572994899       -0.2519812383
 Br        -0.4008295099        8.1791970555       -0.1185753722
 Br        -0.3543438226        5.4118815856        2.6588734128
  C         2.4853894798        7.8457231307        3.1389549994
  N         2.4667741541        8.3549500960        1.7161982199
  H         2.5245382902        9.4124080295        1.6446326720
  H         1.6258617863        8.0515925064        1.1959940588
  H         3.3006654754        8.0032095118        1.2035004178
  H         1.6035250870        8.2233125372        3.6650188832
  H         3.3970472093        8.1698036320        3.6483917576
  H         2.4525422555        6.7293448546        3.0670375706
 Pb         5.2341926616        5.3934851377       -0.0772132593
 Br         7.9351995469        5.4278443975       -0.2024244009
 Br         5.1729222147        8.2472427175       -0.1463203124
 Br         5.2339512450        5.3740922319        2.6264194397
  C         7.7601590400        7.8528118098        3.1734985332
  N         7.7763532388        8.3140162184        1.7293650817
  H         7.6397360067        9.3644937858        1.6488932579
  H         6.9774587967        7.8941034909        1.2119033796
  H         8.6539106104        8.0569098748        1.2468194854
  H         6.9483808025        8.3545623549        3.7124079546
  H         8.7140879333        8.0809752568        3.6541289744
  H         7.5772435764        6.7449571135        3.1709964531
 Pb        -0.2505239305       -0.3132510251        5.4866490650
 Br         2.5155659692       -0.2868456635        5.3681316264
 Br        -0.2243523592        2.5100339430        5.4341179777
 Br        -0.2920044190       -0.2858020777        8.3151172839
  C         2.5180897703        2.3890835508        8.5697840720
  N         2.4746604380        2.9728649260        7.1773345752
  H         2.4963368851        4.0279913513        7.1526859033
  H         1.6307755331        2.6732416304        6.6517840439
  H         3.3178295939        2.6761258916        6.6405906610
  H         1.6218586465        2.7110991295        9.1095912739
  H         3.4030805072        2.7563439082        9.1001904595
  H         2.5390394505        1.2746008530        8.4562617693
 Pb         5.2708783001       -0.2277112994        5.5542671234
 Br         8.0838237285       -0.2396887916        5.4418078369
 Br         5.2197373142        2.5407355609        5.4880041900
 Br         5.2243411950       -0.3228776784        8.1400522623
  C         7.7548135347        2.3689158975        8.5987273275
  N         7.8416240364        2.8947871305        7.1855223671
  H         7.6720936858        3.9420503946        7.1311097160
  H         7.0808552272        2.4855585053        6.5991103368
  H         8.7491364194        2.7102749711        6.7285640203
  H         6.9318633825        2.8866757448        9.1089596157
  H         8.6882118630        2.5772943155        9.1252159041
  H         7.5417610730        1.2677014642        8.5422059901
 Pb        -0.2435843565        5.2672494618        5.4617951164
 Br         2.4484814165        5.3867729081        5.2406023962
 Br        -0.3914479374        8.1924538304        5.4524136575
 Br        -0.3188641336        5.3798353890        8.2427933591
  C         2.4846735497        7.6989648873        8.5254493390
  N         2.4614352473        8.3059316114        7.1403912779
  H         2.4747492877        9.3650856510        7.1185916713
  H         1.6187601628        8.0173627433        6.6125185097
  H         3.2986346810        8.0096606133        6.5992186153
  H         1.5947077616        8.0015606721        9.0825281757
  H         3.3954153338        7.9939321202        9.0550473781
  H         2.4781538846        6.5924067606        8.3485282727
 Pb         5.2209687366        5.3324015332        5.4852619144
 Br         7.9785528314        5.4161630364        5.4341681713
 Br         5.1800024574        8.1286926972        5.3166562261
 Br         5.1713276610        5.4172721606        8.1442883500
  C         7.7680868744        7.7235268603        8.5579263772
  N         7.8098009961        8.3133115448        7.1634749548
  H         7.6274438690        9.3626867176        7.1301879515
  H         7.0371603463        7.9082890110        6.5973383349
  H         8.6986438982        8.1235495802        6.6703627743
  H         6.9155777107        8.1285221214        9.1153808720
  H         8.7029019094        7.9483087026        9.0744609206
  H         7.6485459353        6.6176853320        8.4217015742
      96
 i =       27, E =      -805.4413865831
 Pb        -0.2899884505       -0.1381945048       -0.0923344808
 Br         2.5844034997       -0.2056816797       -0.1873412661
 Br        -0.2514442359        2.5940671298       -0.1420164144
 Br        -0.2987333514       -0.2411768074        2.6846790387
  C         2.5385746936        2.4914314036        3.2127052151
  N         2.5526579048        2.9407531976        1.7629023275
  H         2.5777523664        3.9805421939        1.6565757213
  H         1.7072077304        2.6247032734        1.2557199194
  H         3.3709211376        2.5788691227        1.2423067019
  H         1.6432531402        2.8851308389        3.6925357412
  H         3.4118926601        2.8995547363        3.7149369050
  H         2.5436132547        1.3847619784        3.2277140939
 Pb         5.2662372807       -0.1418664566       -0.0342542195
 Br         7.9447287771       -0.1934995459       -0.1297679096
 Br         5.2422282147        2.5657545987       -0.2197439159
 Br         5.2570246054       -0.1809038604        2.6595416164
  C         7.7522551766        2.5071678541        3.2679794156
  N         7.7969022188        2.8832916716        1.7940036667
  H         7.6886998468        3.9159476446        1.6528148703
  H         7.0198529899        2.4502406207        1.2555793822
  H         8.6767994273        2.6139065095        1.3321146617
  H         6.9580260236        3.0774658071        3.7445250198
  H         8.6967808834        2.7702091546        3.7371879824
  H         7.5381355701        1.4233574918        3.3489420995
 Pb        -0.2542384960        5.3715521350       -0.0723764574
 Br         2.4494335204        5.4295908812       -0.2395563204
 Br        -0.3872693547        8.1421695392       -0.1093241743
 Br        -0.3388641965        5.3714714008        2.6705362625
  C         2.4763712562        7.8068371123        3.1548484764
  N         2.4764542242        8.3114284386        1.7288939516
  H         2.5165976206        9.3540014720        1.6556992193
  H         1.6341556191        8.0105468150        1.2130581136
  H         3.2962697257        7.9552657461        1.2057383174
  H         1.6045599302        8.1863406561        3.6858749379
  H         3.3869065405        8.1297056229        3.6589624901
  H         2.4491147640        6.7048048348        3.0907488858
 Pb         5.1735612045        5.3520611711       -0.0465156374
 Br         7.9890089566        5.3927403182       -0.2033832841
 Br         5.1634257131        8.1739553875       -0.1365234414
 Br         5.2297967887        5.3344839478        2.6776992367
  C         7.7619825188        7.8109417202        3.1966501331
  N         7.7710898268        8.2727582515        1.7518982193
  H         7.6460745613        9.3076990780        1.6523498073
  H         6.9880490566        7.8488762532        1.2197183503
  H         8.6404523558        8.0161425252        1.2600824191
  H         6.9544305020        8.3229701860        3.7266395737
  H         8.7119439275        8.0415434617        3.6701116355
  H         7.5753177419        6.7192949554        3.1967423881
 Pb        -0.1767484828       -0.2423754693        5.5868121266
 Br         2.5264036073       -0.2740212526        5.4115589461
 Br        -0.2126247797        2.4803822525        5.4703060074
 Br        -0.2756901762       -0.2768225301        8.3557518383
  C         2.5135003460        2.3802078438        8.6245075727
  N         2.4862682211        2.9578562282        7.2283302669
  H         2.4888504694        3.9988786938        7.2043957030
  H         1.6402675777        2.6615802376        6.7072822853
  H         3.3165512962        2.6588182506        6.6825587838
  H         1.6239755575        2.6955073415        9.1698788075
  H         3.3946944926        2.7431847537        9.1537196327
  H         2.5396456314        1.2798312721        8.5166409951
 Pb         5.2721775729       -0.3113478738        5.4133703321
 Br         7.9748281271       -0.2204515304        5.4854914144
 Br         5.2124325661        2.5291283637        5.5443529807
 Br         5.2129941468       -0.3219070108        8.3916820750
  C         7.7530790555        2.3578999157        8.6553155528
  N         7.8389794464        2.8802395603        7.2394652331
  H         7.6814279987        3.9125676020        7.1769310641
  H         7.0889987978        2.4671224643        6.6469340514
  H         8.7431606107        2.6951840493        6.7828739427
  H         6.9386115067        2.8750201011        9.1655259654
  H         8.6830105260        2.5590465862        9.1836153158
  H         7.5424619202        1.2722116982        8.6066666988
 Pb        -0.3350792533        5.2733035401        5.4735395877
 Br         2.4849700504        5.3596665734        5.2927929648
 Br        -0.3802183141        8.0528921039        5.4828426997
 Br        -0.3025085879        5.3383180401        8.2358661022
  C         2.4803566621        7.6557825395        8.5729642832
  N         2.4702527735        8.2653048893        7.1878866663
  H         2.4671914950        9.3101455860        7.1687932774
  H         1.6271248934        7.9738587482        6.6657972265
  H         3.2967654495        7.9624332987        6.6412250551
  H         1.5991182718        7.9545499721        9.1392084299
  H         3.3842187119        7.9465321153        9.1078236749
  H         2.4756402755        6.5631052172        8.4097669828
 Pb         5.2435898193        5.3065691216        5.3414300986
 Br         7.9906526557        5.3770995509        5.4934156860
 Br         5.1743968348        8.1463813357        5.3659888076
 Br         5.1618857572        5.3866711370        8.2346058094
  C         7.7697566102        7.6812978709        8.6100574212
  N         7.7931841383        8.2729289791        7.2155678417
  H         7.6379724693        9.3064974196        7.1809857514
  H         7.0362768454        7.8608871979        6.6367352105
  H         8.6845314717        8.0846809226        6.7280171824
  H         6.9246167715        8.0853479220        9.1698832488
  H         8.6988606133        7.8982066562        9.1329676489
  H         7.6495610463        6.5899920635        8.4832145200
      96
 i =       28, E =      -805.4653443364
 Pb        -0.3277933765       -0.2973722059       -0.0992464601
 Br         2.5687968097       -0.1449423598       -0.1359821901
 Br        -0.2205530556        2.5576591546       -0.1028634779
 Br        -0.2588533808       -0.2091127358        2.7593959436
  C         2.5932958715        2.4727380257        3.2051136353
  N         2.6167267143        2.9191464550        1.7788933457
  H         2.6328153517        3.9306527773        1.6606043604
  H         1.7550902230        2.6067332515        1.2847809597
  H         3.4444565413        2.5584905384        1.2654497997
  H         1.6813163772        2.8687860559        3.6643406271
  H         3.4883714118        2.8826665580        3.6812309599
  H         2.6002722888        1.3965764797        3.2240344773
 Pb         5.3935566636       -0.2415586166       -0.1010058417
 Br         8.1673276657       -0.1431758586       -0.0816889934
 Br         5.3473229210        2.5967911690       -0.1805117583
 Br         5.3625846881       -0.1629629689        2.6648814803
  C         7.9261651552        2.4879719352        3.2568235593
  N         7.9632377786        2.8669154165        1.8084914210
  H         7.8770305603        3.8700895756        1.6561938586
  H         7.1821721483        2.4275290914        1.2778093018
  H         8.8644697087        2.5937836559        1.3647100126
  H         7.1188924003        3.0598796896        3.7112997904
  H         8.8895891004        2.7540223138        3.7093647099
  H         7.7190800987        1.4355697436        3.3466500732
 Pb        -0.3273920478        5.3932677163       -0.1511910168
 Br         2.5537272765        5.3897293972       -0.1871631061
 Br        -0.3560213835        8.1720621942       -0.0736262622
 Br        -0.3164557454        5.2968232171        2.6968984884
  C         2.5227752732        7.7494209087        3.1319323382
  N         2.5404688405        8.2615345807        1.7336417538
  H         2.5643388004        9.2743209133        1.6658602188
  H         1.6726767038        7.9518500140        1.2464852152
  H         3.3715050257        7.8925982748        1.2246680971
  H         1.6472195659        8.1321304025        3.6629219934
  H         3.4501834549        8.0723073839        3.6218100897
  H         2.5027478223        6.6749968796        3.1025968545
 Pb         5.3072494115        5.3591330542       -0.1922184217
 Br         8.1264837962        5.3405680336       -0.1489715288
 Br         5.2758088088        8.0753092700       -0.0901480545
 Br         5.3398814861        5.2688559948        2.6327433780
  C         7.9350469044        7.7517406451        3.1831680273
  N         7.9371699090        8.2236935449        1.7685699406
  H         7.8324265520        9.2283841800        1.6593610103
  H         7.1511551353        7.7873021148        1.2415594762
  H         8.8270020187        7.9628514496        1.2903867688
  H         7.1219261793        8.2739373775        3.6954000892
  H         8.9057730818        7.9817836833        3.6415365451
  H         7.7554395089        6.6902682195        3.2050382950
 Pb        -0.2616646880       -0.3193229368        5.5119878223
 Br         2.5967399132       -0.2352162767        5.4294049535
 Br        -0.1848117962        2.5010618527        5.4825331568
 Br        -0.2412320731       -0.2415364031        8.2520257658
  C         2.5652072409        2.3631132776        8.6155141057
  N         2.5499227483        2.9414112380        7.2445901803
  H         2.5389855540        3.9543515305        7.2156010344
  H         1.6843991324        2.6435052258        6.7427507531
  H         3.3899031895        2.6399980106        6.7067638362
  H         1.6620768514        2.6737351095        9.1490860834
  H         3.4650617528        2.7251112961        9.1245820671
  H         2.5959424179        1.2913697565        8.5258478831
 Pb         5.3359769329       -0.2977016330        5.4163608678
 Br         8.2174902122       -0.1802370852        5.5013205761
 Br         5.3344167227        2.4795294385        5.5497288016
 Br         5.3165687245       -0.3118720897        8.3314927896
  C         7.9259055034        2.3390371591        8.6473183188
  N         8.0121060711        2.8647061837        7.2574877289
  H         7.8666152808        3.8680699086        7.1866970155
  H         7.2543931054        2.4479988861        6.6760801782
  H         8.9370337027        2.6764672198        6.8174348897
  H         7.1026400693        2.8592922451        9.1417361137
  H         8.8766625386        2.5328861665        9.1602678569
  H         7.7214433099        1.2834431677        8.6167244488
 Pb        -0.2906589885        5.2783957253        5.4105336302
 Br         2.5275158379        5.3172842239        5.3007728345
 Br        -0.3561311514        7.9840820285        5.4955645435
 Br        -0.2719528048        5.2671933855        8.2537753404
  C         2.5338801227        7.5990985118        8.5506196651
  N         2.5274445378        8.2204634430        7.1951949898
  H         2.5192250461        9.2354716947        7.1883672097
  H         1.6662013929        7.9118018327        6.6960692317
  H         3.3707032375        7.8999865129        6.6711964361
  H         1.6428674966        7.8915012840        9.1150027001
  H         3.4500746715        7.8803790390        9.0832601332
  H         2.5289498533        6.5341081060        8.4288883962
 Pb         5.3463291729        5.3092689927        5.4446596753
 Br         8.1035129312        5.3231468813        5.4993273232
 Br         5.2900992134        8.0387515373        5.3637657245
 Br         5.2625307147        5.3220057086        8.2200746016
  C         7.9487659003        7.6268395666        8.5935898279
  N         7.9483883472        8.2232366940        7.2261790505
  H         7.8258137554        9.2261367950        7.1992279328
  H         7.1876491390        7.8003693715        6.6566444810
  H         8.8741454624        8.0338987869        6.7698045992
  H         7.0924551041        8.0243687219        9.1455303442
  H         8.8927567417        7.8318070485        9.1140593316
  H         7.8283075228        6.5636067640        8.4999799107
      96
 i =       29, E =      -805.4349617974
 Pb        -0.2295897303       -0.1411296904       -0.0422114584
 Br         2.5451090462       -0.1581167788       -0.1394170985
 Br        -0.2317262464        2.6031149578       -0.1155974747
 Br        -0.2768181424       -0.2149355165        2.6909973278
  C         2.6032824516        2.4888257054        3.1874645083
  N         2.6163841657        2.9257086670        1.7579470682
  H         2.6448386517        3.9448725996        1.6505892797
  H         1.7454324646        2.5980276014        1.2769341128
  H         3.4635423875        2.5509602832        1.2689309576
  H         1.6897574846        2.8865984165        3.6543800115
  H         3.4997058510        2.9003488612        3.6783724573
  H         2.6096374277        1.4018987780        3.2368197390
 Pb         5.3269960664       -0.2725423528       -0.1828061203
 Br         8.2350497788       -0.1556934973       -0.1002548304
 Br         5.3673854017        2.5309843132       -0.1952529644
 Br         5.3693299771       -0.1560582615        2.7615574716
  C         7.9540928735        2.5023399609        3.2460205370
  N         7.9983561168        2.8684622438        1.7942760339
  H         7.8978037887        3.8795980103        1.6388727668
  H         7.2031700372        2.4191454992        1.2817806911
  H         8.9084878270        2.5831711243        1.3612313251
  H         7.1431503192        3.0843321385        3.7039709785
  H         8.9209439647        2.7713047038        3.7020821577
  H         7.7311870160        1.4414624963        3.3604603562
 Pb        -0.3278349206        5.3693899762       -0.1589046727
 Br         2.4691562534        5.4071353681       -0.1997316940
 Br        -0.3692769839        8.0430902581       -0.0947368340
 Br        -0.3368177600        5.3151234188        2.6024978937
  C         2.5318195010        7.7694153515        3.1250792162
  N         2.5318353438        8.2783237021        1.7247938843
  H         2.5730695340        9.2998679943        1.6501083398
  H         1.6645964596        7.9570477831        1.2358196457
  H         3.3771322392        7.9045354454        1.2274665891
  H         1.6475802617        8.1612448552        3.6493006842
  H         3.4627145920        8.1006767604        3.6159170309
  H         2.5021149448        6.6852758423        3.1061431815
 Pb         5.3835831771        5.3422314284       -0.2691631792
 Br         8.1783479617        5.3519944000       -0.1672347630
 Br         5.3032515335        8.2132858886       -0.0965406567
 Br         5.3589334415        5.2836880652        2.6446089246
  C         7.9630363190        7.7780085670        3.1730070151
  N         7.9719937428        8.2378495603        1.7534323630
  H         7.8524425425        9.2521152257        1.6497266720
  H         7.1713924605        7.7945506417        1.2427270432
  H         8.8706427308        7.9674155167        1.2867778953
  H         7.1525272728        8.3095668554        3.6891265018
  H         8.9419607353        8.0026439477        3.6348482983
  H         7.7666318304        6.7081073536        3.2130492644
 Pb        -0.2332164752       -0.3409348846        5.4489352293
 Br         2.5458869370       -0.2425398563        5.4065307781
 Br        -0.1895688896        2.4462336123        5.4610146258
 Br        -0.2611352217       -0.2495218248        8.3144119505
  C         2.5736708613        2.3674740540        8.6097818326
  N         2.5439231130        2.9474689798        7.2386509523
  H         2.5478359615        3.9691876740        7.2038207513
  H         1.6796648927        2.6397125270        6.7318723738
  H         3.3974722771        2.6462659906        6.7079711230
  H         1.6610845496        2.6863202143        9.1359980089
  H         3.4781256765        2.7403874258        9.1179431963
  H         2.6051139357        1.2865276007        8.5238042029
 Pb         5.4641615530       -0.2619245529        5.5090147498
 Br         8.1783154044       -0.1940065414        5.4803309262
 Br         5.3583480787        2.4871013493        5.5248120556
 Br         5.3299734692       -0.3225937572        8.2043180846
  C         7.9553577736        2.3433678648        8.6432924605
  N         8.0461752752        2.8639538259        7.2503423991
  H         7.8876198857        3.8757021542        7.1772757615
  H         7.2807213248        2.4415522355        6.6737783297
  H         8.9782694096        2.6723648795        6.8143942494
  H         7.1284808258        2.8802223978        9.1330743214
  H         8.9144457751        2.5367635144        9.1532806492
  H         7.7310758097        1.2798207680        8.6193718520
 Pb        -0.2983012803        5.2569964769        5.4744766402
 Br         2.5480618508        5.3342997473        5.2736881894
 Br        -0.3761493146        8.1077027908        5.4791033984
 Br        -0.2749119357        5.2853616001        8.2794339586
  C         2.5405269480        7.6109178628        8.5452315487
  N         2.5231569425        8.2326232573        7.1875291474
  H         2.5271985267        9.2559612607        7.1776481622
  H         1.6622422885        7.9206735285        6.6813956653
  H         3.3785392102        7.9157869596        6.6684195547
  H         1.6385380708        7.9105294070        9.0993259003
  H         3.4657118051        7.8957201413        9.0732238043
  H         2.5315233313        6.5369708436        8.4168213846
 Pb         5.2581519601        5.2741619005        5.4745395305
 Br         8.2292875366        5.3297822825        5.4669698862
 Br         5.3067354527        8.0435962860        5.3216708078
 Br         5.2826934063        5.3414158025        8.2365402725
  C         7.9726349943        7.6405307444        8.5884091455
  N         7.9877790816        8.2368997876        7.2192717921
  H         7.8366695526        9.2497400322        7.1884700161
  H         7.2140776748        7.8140395732        6.6592872554
  H         8.9135225772        8.0473880044        6.7563216622
  H         7.1130033786        8.0482987802        9.1414813677
  H         8.9297662429        7.8472866527        9.0967342330
  H         7.8458406939        6.5687619078        8.4921581693
      96
 i =       30, E =      -805.4550125485
 Pb        -0.1814849567       -0.1285500302       -0.0675756195
 Br         2.4792018086       -0.2093282439       -0.1924032603
 Br        -0.2565744739        2.6247107537       -0.1545597410
 Br        -0.3125716599       -0.2307535703        2.6962606827
  C         2.5552015804        2.5266724595        3.1891121288
  N         2.5570129147        2.9512579472        1.7360426167
  H         2.5984398740        4.0025634598        1.6277848872
  H         1.7017016523        2.6086257569        1.2488771055
  H         3.3971540980        2.5639772788        1.2491391580
  H         1.6557238071        2.9320197019        3.6680288375
  H         3.4277721606        2.9461313726        3.6988365323
  H         2.5567516700        1.4038072477        3.2539384641
 Pb         5.2335557319       -0.1150309119       -0.1036326563
 Br         8.0654860428       -0.2025151780       -0.1592519592
 Br         5.2666610873        2.5742518820       -0.2627366330
 Br         5.2627856841       -0.1669868381        2.6569696044
  C         7.7934296002        2.5416267155        3.2532448063
  N         7.8508884738        2.8860510351        1.7747987946
  H         7.7246560537        3.9292297476        1.6129065542
  H         7.0591818979        2.4296123862        1.2653165253
  H         8.7407581597        2.5888946947        1.3326503551
  H         6.9998646929        3.1356412604        3.7221930875
  H         8.7452640384        2.8132223235        3.7187871840
  H         7.5551821271        1.4473529570        3.3799444259
 Pb        -0.2788368024        5.2879549843       -0.1148770629
 Br         2.4420126389        5.4634624842       -0.2575316845
 Br        -0.3970358401        8.2745642235       -0.1363927853
 Br        -0.3733101895        5.3968663217        2.6556651894
  C         2.4849843089        7.8544866792        3.1407090760
  N         2.4654071917        8.3466923770        1.7135638732
  H         2.5242268605        9.4021443110        1.6254039700
  H         1.6222265514        8.0292540355        1.2000964738
  H         3.3004366017        7.9764324904        1.2072930078
  H         1.6043007109        8.2572894290        3.6570861953
  H         3.4008992911        8.1939518209        3.6393144535
  H         2.4414414483        6.7372445624        3.1028891150
 Pb         5.2478454967        5.3980830376       -0.0862452552
 Br         7.9995786409        5.4084478169       -0.2363179394
 Br         5.2057225972        8.1514974629       -0.1474516513
 Br         5.2533811756        5.3480679082        2.6044586962
  C         7.8079971807        7.8682542456        3.1829285744
  N         7.8257559616        8.3056118297        1.7331265186
  H         7.6802752977        9.3518936195        1.6276857551
  H         7.0274429810        7.8621800299        1.2246143759
  H         8.7061529543        8.0315585680        1.2572234029
  H         7.0093039497        8.4133328330        3.7090227560
  H         8.7714580658        8.0902598918        3.6516114522
  H         7.5866688857        6.7659159537        3.2197791841
 Pb        -0.2447279062       -0.2606120094        5.5126187666
 Br         2.5272938625       -0.2883150070        5.3735723363
 Br        -0.2081169433        2.4822853847        5.4316380002
 Br        -0.2918335301       -0.2697674762        8.3444391462
  C         2.5239354217        2.3934305129        8.6197461378
  N         2.4806740070        2.9726318190        7.2274784588
  H         2.4960632826        4.0267066552        7.1907061589
  H         1.6372521256        2.6576846454        6.7023394269
  H         3.3257184001        2.6706222908        6.6906439654
  H         1.6212558957        2.7212914126        9.1497873236
  H         3.4097924366        2.7793945563        9.1418971502
  H         2.5546011114        1.2784263956        8.5241371852
 Pb         5.3179878618       -0.3023815339        5.5437948561
 Br         8.0867770483       -0.2372753355        5.4448073584
 Br         5.2514147621        2.5544904566        5.5128565645
 Br         5.2285729839       -0.3482544168        8.2729372722
  C         7.7994954853        2.3695752572        8.6544582005
  N         7.8960047484        2.8809076169        7.2373613488
  H         7.7190978676        3.9249505005        7.1628966471
  H         7.1383692878        2.4516872873        6.6549337546
  H         8.8086563177        2.6867393144        6.7901483372
  H         6.9864338583        2.9236755379        9.1522726585
  H         8.7425212011        2.5632468245        9.1743927777
  H         7.5509800042        1.2737394187        8.6256976902
 Pb        -0.2366888966        5.2915778124        5.5113479410
 Br         2.4258208816        5.3897554569        5.2476210969
 Br        -0.4134020852        8.1085014638        5.4554985623
 Br        -0.3005622898        5.3616744514        8.1926257599
  C         2.4868300229        7.6812429389        8.5629455192
  N         2.4663839203        8.2950253779        7.1797478372
  H         2.4746790399        9.3526454368        7.1546572609
  H         1.6250818254        7.9941311710        6.6500234144
  H         3.3077429452        7.9950615018        6.6409517325
  H         1.5915731970        7.9942514676        9.1117137637
  H         3.4016315836        7.9795593830        9.0880953183
  H         2.4758396214        6.5744290455        8.3964934663
 Pb         5.2394284420        5.3052907926        5.4110068233
 Br         8.0227210742        5.3840539301        5.4413379549
 Br         5.2004822641        8.1427801250        5.2894129945
 Br         5.1797247249        5.4166551359        8.2221546575
  C         7.8084668028        7.7113803065        8.6036751955
  N         7.8473566082        8.3056434890        7.2122218283
  H         7.6551752300        9.3530753910        7.1713325019
  H         7.0775914169        7.8882541754        6.6452772503
  H         8.7396539442        8.1168975659        6.7186784471
  H         6.9632589777        8.1381513358        9.1633361456
  H         8.7575587929        7.9277032663        9.1036820734
  H         7.6742724176        6.6073636056        8.4796564045
      96
 i =       31, E =      -805.4522337615
 Pb        -0.2872746151       -0.1859676416       -0.0827502095
 Br         2.5217888986       -0.1947462636       -0.1927132942
 Br        -0.2415626952        2.5164341143       -0.1474172557
 Br        -0.2957290950       -0.2184827517        2.7177670674
  C         2.5340456298        2.5206545920        3.2017029210
  N         2.5496547716        2.9328142583        1.7494803467
  H         2.5762107798        3.9742472811        1.6177331694
  H         1.7070213985        2.6034121436        1.2552100047
  H         3.3654376965        2.5550345584        1.2432986310
  H         1.6411991648        2.9294801361        3.6656480150
  H         3.4034011978        2.9450357970        3.6899577567
  H         2.5371225717        1.4113131704        3.2488660563
 Pb         5.3109887391       -0.2173522657       -0.0377711077
 Br         7.9138034366       -0.1821954347       -0.1473236977
 Br         5.2218447552        2.6734964638       -0.2645568233
 Br         5.2315480236       -0.1634298648        2.6594853417
  C         7.7370844169        2.5375352712        3.2610103283
  N         7.7872321153        2.8716077060        1.7838726633
  H         7.6797468910        3.9030856328        1.6084420770
  H         7.0167417607        2.4181783823        1.2617114715
  H         8.6642341328        2.5806253061        1.3378950090
  H         6.9512948022        3.1309417383        3.7158010827
  H         8.6814709699        2.8070451825        3.7177000882
  H         7.5069606339        1.4575144604        3.3765915910
 Pb        -0.2824428117        5.4897351110       -0.1383114105
 Br         2.4979470827        5.4365401696       -0.2408720281
 Br        -0.3799600256        8.1856062659       -0.1224394932
 Br        -0.3597065188        5.3604644950        2.6780040927
  C         2.4587650046        7.8352946137        3.1395383369
  N         2.4588567277        8.3126676533        1.7112840927
  H         2.4975187723        9.3575135956        1.6262765995
  H         1.6163898977        8.0061375520        1.2063980518
  H         3.2763140863        7.9460916905        1.1985819538
  H         1.5930709739        8.2341247028        3.6595467189
  H         3.3682773476        8.1675677550        3.6312718191
  H         2.4231320924        6.7288886435        3.1037761559
 Pb         5.1476490190        5.3116929122       -0.1106684528
 Br         7.9193271294        5.3768078311       -0.2321399155
 Br         5.1581870350        8.1738268155       -0.1413073287
 Br         5.2178034362        5.3183816028        2.6479890455
  C         7.7520280226        7.8450268630        3.1901456624
  N         7.7647177139        8.2716639368        1.7421239971
  H         7.6345082709        9.3077485541        1.6199498497
  H         6.9861112227        7.8357325918        1.2219180893
  H         8.6336951805        8.0090532303        1.2586001655
  H         6.9639484153        8.3947409771        3.7048740841
  H         8.7083728276        8.0644246433        3.6484915311
  H         7.5343213679        6.7563361747        3.2211021372
 Pb        -0.1930903659       -0.3078122097        5.5716249736
 Br         2.5268702908       -0.2858677601        5.3943800618
 Br        -0.1935419977        2.5490498378        5.4366908957
 Br        -0.2778901324       -0.2546371166        8.2369167537
  C         2.5026512807        2.3923037250        8.6224239763
  N         2.4742022292        2.9597673391        7.2306207596
  H         2.4726415859        4.0033615296        7.1967146900
  H         1.6336239197        2.6538138216        6.7129678553
  H         3.3030776613        2.6606995396        6.6891977739
  H         1.6124419967        2.7105076610        9.1553072059
  H         3.3783849155        2.7700333401        9.1423277016
  H         2.5376343504        1.2875151160        8.5300633251
 Pb         5.1941213346       -0.2858391308        5.4409989871
 Br         8.0278826914       -0.2302731400        5.4537340574
 Br         5.2158579289        2.4773123128        5.5372312433
 Br         5.1865972668       -0.3460515822        8.2572042918
  C         7.7422443437        2.3667766706        8.6579096028
  N         7.8405900818        2.8683960614        7.2420281792
  H         7.6734890375        3.9015865518        7.1646237605
  H         7.0946373172        2.4408773215        6.6600084721
  H         8.7431958859        2.6766649355        6.7968626243
  H         6.9433890543        2.9151533190        9.1550445055
  H         8.6752971059        2.5513422605        9.1771216200
  H         7.5001721712        1.2833407187        8.6323971295
 Pb        -0.2847383293        5.2894581742        5.4076557374
 Br         2.4827774459        5.3717434407        5.2577366276
 Br        -0.4063440763        8.0441567828        5.4599461488
 Br        -0.2965874480        5.3211358749        8.2538660055
  C         2.4653191139        7.6578235765        8.5581444076
  N         2.4584234983        8.2649283910        7.1776764574
  H         2.4516245714        9.3127812663        7.1586392044
  H         1.6198382325        7.9688164926        6.6581698832
  H         3.2859825298        7.9652289061        6.6387594808
  H         1.5850327542        7.9634840319        9.1152108656
  H         3.3669562844        7.9483849983        9.0876269207
  H         2.4570810206        6.5610278890        8.4017642343
 Pb         5.2291136969        5.3327076534        5.3976442123
 Br         7.8979284255        5.3571056139        5.4608385310
 Br         5.1632078296        8.1125435889        5.3007543256
 Br         5.1433081034        5.3966444919        8.1622214970
  C         7.7563126745        7.6880217151        8.6036595399
  N         7.7749343191        8.2759503412        7.2151496840
  H         7.6104028179        9.3113834843        7.1804589016
  H         7.0235717367        7.8566093932        6.6414076864
  H         8.6666320586        8.0940636262        6.7315796790
  H         6.9229901440        8.1088166971        9.1632409358
  H         8.6918078673        7.8938417005        9.1103797863
  H         7.6190286783        6.5947447916        8.4852015507
      96
 i =       32, E =      -805.4364215265
 Pb        -0.3674507948       -0.3345622246       -0.1253823110
 Br         2.5780944275       -0.1493791272       -0.1422489776
 Br        -0.2100350978        2.6416479762       -0.1092558936
 Br        -0.2566761462       -0.2081287537        2.7365070311
  C         2.5862118507        2.5071225733        3.2053099263
  N         2.6166510883        2.9073605575        1.7676618656
  H         2.6299009798        3.9205078479        1.6215315496
  H         1.7565050822        2.5903937902        1.2803672377
  H         3.4376070395        2.5383730240        1.2586001798
  H         1.6757166796        2.9180522797        3.6475824698
  H         3.4817505911        2.9323326795        3.6658913161
  H         2.5931582921        1.4302553166        3.2461680153
 Pb         5.3193086351       -0.2241665176       -0.1401201123
 Br         8.2105189737       -0.1402291270       -0.1100294703
 Br         5.3320383208        2.4768908660       -0.2286860441
 Br         5.3418083748       -0.1560596262        2.7230116060
  C         7.9070374838        2.5244265945        3.2576706617
  N         7.9443324467        2.8541038665        1.7976304766
  H         7.8685702637        3.8556194482        1.6138711880
  H         7.1723349822        2.3984331381        1.2763295279
  H         8.8461323069        2.5672379000        1.3680857552
  H         7.1063204327        3.1166274108        3.6924062255
  H         8.8713135439        2.7923934247        3.7005911932
  H         7.6883527702        1.4773277629        3.3742237441
 Pb        -0.3243392597        5.4159632707       -0.1426819927
 Br         2.4891891178        5.4120445046       -0.1889272834
 Br        -0.3562930745        8.1567075436       -0.0907219221
 Br        -0.3331079942        5.3199396652        2.6386175263
  C         2.4999043107        7.7918718551        3.1227041571
  N         2.5257333472        8.2689665308        1.7130242530
  H         2.5429839966        9.2840713628        1.6351618758
  H         1.6543475482        7.9579465427        1.2376885028
  H         3.3532084388        7.8946775878        1.2101827036
  H         1.6320083486        8.1896432813        3.6485931618
  H         3.4290489194        8.1187173386        3.6012260876
  H         2.4758663005        6.7135531751        3.1164398823
 Pb         5.3188571601        5.4188509213       -0.2504294770
 Br         8.0994861885        5.3382841377       -0.1803707450
 Br         5.2647196642        8.1233726737       -0.0912602775
 Br         5.3269212769        5.2569064251        2.6254335848
  C         7.9197008664        7.7986243997        3.1842175786
  N         7.9239936722        8.2283655771        1.7581131120
  H         7.8231368118        9.2346227610        1.6288472225
  H         7.1448129675        7.7821858473        1.2369346829
  H         8.8138471830        7.9670265267        1.2866974451
  H         7.1288137405        8.3567783010        3.6835831776
  H         8.9001658181        8.0121061455        3.6287941777
  H         7.7131049587        6.7417641993        3.2304461543
 Pb        -0.2252971644       -0.3172067368        5.4303201558
 Br         2.5468772926       -0.2519534795        5.4328386030
 Br        -0.1594569504        2.4700055806        5.4664294250
 Br        -0.2476540605       -0.2347447914        8.2913649013
  C         2.5525679756        2.3845382474        8.6236810287
  N         2.5400263164        2.9423104775        7.2471882015
  H         2.5197189175        3.9581956582        7.2167254871
  H         1.6743047848        2.6416999886        6.7508039175
  H         3.3809589180        2.6456517459        6.7135745389
  H         1.6493301603        2.6897100422        9.1539426622
  H         3.4458564536        2.7543636955        9.1302422320
  H         2.5936915770        1.3081810139        8.5483582880
 Pb         5.3794864762       -0.2887602935        5.3676856421
 Br         8.1445607535       -0.1981471243        5.4850376383
 Br         5.3318888992        2.4868216073        5.5700330027
 Br         5.2936674138       -0.3412603711        8.2452980878
  C         7.9118915671        2.3563781544        8.6604461612
  N         8.0119131041        2.8524347526        7.2614390225
  H         7.8623653884        3.8564817275        7.1809980052
  H         7.2568447202        2.4254073793        6.6885853187
  H         8.9390415749        2.6622425717        6.8329721000
  H         7.1062616635        2.9005471329        9.1472829127
  H         8.8659899742        2.5261424621        9.1715633301
  H         7.6774179817        1.3040014006        8.6499867008
 Pb        -0.3652402011        5.2745238074        5.4029544092
 Br         2.5566062345        5.3401916308        5.2779067152
 Br        -0.3857710210        8.0402249570        5.4865629855
 Br        -0.2701056043        5.2754477758        8.2106401004
  C         2.5162550709        7.6144381360        8.5444146960
  N         2.5176148162        8.2262051525        7.1857749035
  H         2.5006294150        9.2444675460        7.1859282817
  H         1.6568421033        7.9187421467        6.6906533936
  H         3.3626176323        7.9121000223        6.6683044684
  H         1.6278095185        7.9061313066        9.1086824203
  H         3.4298915421        7.8901691962        9.0787920701
  H         2.5085935216        6.5453260690        8.4288257231
 Pb         5.2794643622        5.2689968495        5.4473416016
 Br         8.1550847747        5.3089858647        5.4932812042
 Br         5.2731831538        8.0520903573        5.3161006748
 Br         5.2417833782        5.3435734502        8.1725915023
  C         7.9333028951        7.6462577550        8.5989973333
  N         7.9205775254        8.2339519947        7.2307156245
  H         7.7980357170        9.2379879128        7.2059314719
  H         7.1683497979        7.8047494654        6.6607627605
  H         8.8506778540        8.0559549020        6.7781467696
  H         7.0900148603        8.0571879557        9.1548936217
  H         8.8834253697        7.8317283222        9.1107663485
  H         7.7941455955        6.5812558563        8.5104721134
      96
 i =       33, E =      -805.4450819728
 Pb        -0.1664383051       -0.1160718825       -0.0435321696
 Br         2.5180184525       -0.1719328589       -0.1460153558
 Br        -0.2281816317        2.6280956405       -0.1182623031
 Br        -0.2790041257       -0.2333582985        2.6423600103
  C         2.6171502815        2.5190598621        3.1892566416
  N         2.6305116346        2.9121219161        1.7470287712
  H         2.6612145072        3.9303854737        1.6153521598
  H         1.7540575300        2.5765089685        1.2715271205
  H         3.4801904762        2.5273378757        1.2651283950
  H         1.6960153486        2.9312443052        3.6403068007
  H         3.5133339826        2.9426368128        3.6687876227
  H         2.6182802447        1.4321829785        3.2657507169
 Pb         5.3262113002       -0.2922710570       -0.2002409667
 Br         8.2314114685       -0.1459855053       -0.1258095944
 Br         5.3836191088        2.5674818911       -0.2533130309
 Br         5.3790203331       -0.1414978116        2.5982776991
  C         7.9797714476        2.5351664528        3.2471629951
  N         8.0280598463        2.8565205392        1.7826859980
  H         7.9367883370        3.8637319811        1.6000505139
  H         7.2333463513        2.3894460738        1.2812940985
  H         8.9473638848        2.5539958177        1.3649840591
  H         7.1755385690        3.1338723168        3.6892997113
  H         8.9565946077        2.8062030564        3.6953897533
  H         7.7512965343        1.4794821987        3.3920614480
 Pb        -0.3467236995        5.2688708825       -0.1832355948
 Br         2.5065056592        5.4327351492       -0.2033689333
 Br        -0.3726187697        8.1226776565       -0.1104331092
 Br        -0.3546363183        5.3432106096        2.6317034533
  C         2.5270253326        7.8002723743        3.1177025571
  N         2.5309897198        8.2790319036        1.7065014182
  H         2.5707536435        9.3006956082        1.6193179650
  H         1.6568934556        7.9510723286        1.2263216632
  H         3.3797888447        7.8970020378        1.2154599524
  H         1.6435088257        8.2118307965        3.6362040583
  H         3.4652115664        8.1374859975        3.6010550864
  H         2.4903364147        6.7146890066        3.1229137558
 Pb         5.3785721117        5.3448609505       -0.2222434759
 Br         8.2092960450        5.3548883723       -0.1962448888
 Br         5.3193894222        8.1680332829       -0.0965763620
 Br         5.3731652015        5.2635839983        2.6159574670
  C         7.9987039778        7.8135039502        3.1735670554
  N         8.0082442747        8.2401340904        1.7434342007
  H         7.8911067456        9.2505430176        1.6236150758
  H         7.2073477396        7.7779780883        1.2408306419
  H         8.9133501103        7.9584608681        1.2852861328
  H         7.2032460178        8.3834384192        3.6818642193
  H         8.9901159850        8.0237644611        3.6247119941
  H         7.7722964094        6.7491125898        3.2434441746
 Pb        -0.3338961059       -0.2908818249        5.4875800809
 Br         2.6521004533       -0.2566707113        5.4007190117
 Br        -0.1616191311        2.4037151478        5.4384806232
 Br        -0.2592752116       -0.2561822968        8.2686536661
  C         2.5793127048        2.3852034893        8.6220822866
  N         2.5497625862        2.9492751030        7.2453542647
  H         2.5439872593        3.9712472477        7.2094732899
  H         1.6803046070        2.6341381740        6.7419155010
  H         3.4099873931        2.6483338599        6.7183254933
  H         1.6584560509        2.6996943581        9.1459827345
  H         3.4822617294        2.7694495920        9.1308927993
  H         2.6204102146        1.3019423768        8.5528241393
 Pb         5.4623795367       -0.3355025714        5.5261633648
 Br         8.2408910937       -0.2036893446        5.4609717815
 Br         5.3830038472        2.5032953640        5.5519180505
 Br         5.3458613722       -0.3463325120        8.2907856277
  C         7.9916742532        2.3569527038        8.6596480601
  N         8.0961668883        2.8525860868        7.2579715417
  H         7.9347175476        3.8627056302        7.1735864107
  H         7.3285064704        2.4183239533        6.6870910168
  H         9.0372465541        2.6567177105        6.8319315769
  H         7.1761045939        2.9203080851        9.1427178303
  H         8.9606594546        2.5268892442        9.1710325459
  H         7.7348448035        1.2986496644        8.6573991790
 Pb        -0.2627868837        5.2716645098        5.4346220112
 Br         2.4688066799        5.3441810030        5.2551742370
 Br        -0.4016552837        8.0898776473        5.4622540187
 Br        -0.2723231101        5.2943940082        8.2453924929
  C         2.5409983507        7.6150011234        8.5449174286
  N         2.5290443016        8.2310179169        7.1849572585
  H         2.5259978016        9.2553150703        7.1781266974
  H         1.6648310938        7.9180306484        6.6775343251
  H         3.3927804894        7.9196374364        6.6690000068
  H         1.6334166663        7.9165928202        9.0973979062
  H         3.4696604069        7.8989659588        9.0753735907
  H         2.5275781396        6.5393969832        8.4233339993
 Pb         5.3712042193        5.2924663995        5.3719898596
 Br         8.2020365432        5.3080065364        5.4773683250
 Br         5.3191230846        8.0442144381        5.2797196562
 Br         5.2839742315        5.3573075950        8.2408787224
  C         8.0036274391        7.6492377783        8.6000232806
  N         8.0094858618        8.2399393878        7.2305677622
  H         7.8555723673        9.2519726747        7.1981569230
  H         7.2379963545        7.8119251780        6.6663746772
  H         8.9432744741        8.0580037076        6.7666373603
  H         7.1516822564        8.0722806787        9.1589591018
  H         8.9751424570        7.8401365380        9.0981433477
  H         7.8619682776        6.5781448051        8.5100704417
      96
 i =       34, E =      -805.4111579777
 Pb        -0.2001716351       -0.0809143417       -0.1040360784
 Br         2.5384026131       -0.2296234998       -0.2022134653
 Br        -0.2488720003        2.4602364670       -0.1541858142
 Br        -0.3270363195       -0.2394512665        2.7398132432
  C         2.5639630565        2.5427116887        3.1860731137
  N         2.5667282682        2.9281873720        1.7248289239
  H         2.6105258162        3.9732523766        1.5925229985
  H         1.7088914919        2.5711262492        1.2470141855
  H         3.4087816614        2.5259925863        1.2486457217
  H         1.6645643297        2.9641895378        3.6543327150
  H         3.4342120707        2.9754252068        3.6920329083
  H         2.5614040491        1.4251016528        3.2907907272
 Pb         5.2523437506       -0.1448547009       -0.0936928241
 Br         8.0248065895       -0.1904591297       -0.1714507892
 Br         5.2640782479        2.6144874370       -0.3130872072
 Br         5.2689725606       -0.1555194516        2.6972050528
  C         7.8108228938        2.5596062919        3.2514312763
  N         7.8709643433        2.8667166682        1.7659003736
  H         7.7488189979        3.9010486935        1.5725172502
  H         7.0805850355        2.3920082039        1.2679652735
  H         8.7620814227        2.5461858918        1.3360719042
  H         7.0219496995        3.1712290678        3.7077632584
  H         8.7639485751        2.8388497995        3.7125017096
  H         7.5619720761        1.4749753483        3.4158154532
 Pb        -0.2613857563        5.4417979276       -0.1221989739
 Br         2.4297699234        5.4505628926       -0.2561655891
 Br        -0.3902980849        8.2128507263       -0.1531885395
 Br        -0.3924375519        5.3846901147        2.6271019170
  C         2.4805199036        7.8488296067        3.1325212125
  N         2.4580218643        8.3149062463        1.6972200636
  H         2.5208345709        9.3652160962        1.5929937379
  H         1.6139086275        7.9871716493        1.1884306698
  H         3.2951869764        7.9347529291        1.1990361870
  H         1.6011620371        8.2722308649        3.6412566880
  H         3.3975555527        8.1986963006        3.6262708191
  H         2.4256934710        6.7356790342        3.1239255303
 Pb         5.2372938456        5.3452912870       -0.0581671737
 Br         8.0155244633        5.3819000251       -0.2600628438
 Br         5.2109515276        8.1055951196       -0.1329799591
 Br         5.2691409739        5.3052083461        2.5591022113
  C         7.8306932661        7.8676155587        3.1836805825
  N         7.8525240038        8.2735605732        1.7262960528
  H         7.7035799764        9.3136859844        1.5975951604
  H         7.0543804124        7.8160980863        1.2267139568
  H         8.7340228794        7.9858489129        1.2561121103
  H         7.0513148109        8.4495096938        3.7014568769
  H         8.8029624131        8.0800217797        3.6430001121
  H         7.5788823712        6.7762051666        3.2554947922
 Pb        -0.1775717726       -0.3582079710        5.5086822327
 Br         2.4894342234       -0.2975279657        5.3693183043
 Br        -0.1816082442        2.5818047211        5.3988500506
 Br        -0.2944827871       -0.2611967466        8.2980243574
  C         2.5266766829        2.3979292386        8.6354283308
  N         2.4812800130        2.9663962994        7.2405219750
  H         2.4912308410        4.0152305532        7.1943167226
  H         1.6407656982        2.6402121727        6.7130713733
  H         3.3285990090        2.6618802805        6.7046617541
  H         1.6180332269        2.7267145271        9.1584992969
  H         3.4081154812        2.8011563909        9.1565375767
  H         2.5671725833        1.2861707762        8.5576357848
 Pb         5.3417296575       -0.2747850373        5.5374143137
 Br         8.0717099277       -0.2337063147        5.4294230770
 Br         5.2752843416        2.4665977525        5.5347699569
 Br         5.2416731461       -0.3816228384        8.1648390776
  C         7.8261523809        2.3696119459        8.6731918995
  N         7.9360520160        2.8596050080        7.2499456486
  H         7.7543122804        3.8973551507        7.1592934599
  H         7.1793454126        2.4193394932        6.6701937499
  H         8.8495627806        2.6559233058        6.8086363940
  H         7.0251715121        2.9557278630        9.1610415874
  H         8.7736015721        2.5477668039        9.1924073766
  H         7.5433813706        1.2846470993        8.6668874898
 Pb        -0.2335268532        5.2783637626        5.4970548631
 Br         2.4590364024        5.3749548512        5.2234087340
 Br        -0.4416358655        8.0449000673        5.4355533880
 Br        -0.2948050350        5.3345487943        8.2034993450
  C         2.4855100109        7.6493791503        8.5673706314
  N         2.4681836869        8.2617053793        7.1849196318
  H         2.4722264048        9.3150998788        7.1542633815
  H         1.6302423270        7.9558610332        6.6483582164
  H         3.3125808905        7.9655953553        6.6449043331
  H         1.5855573259        7.9695652821        9.1093721387
  H         3.4005830822        7.9516056181        9.0922110028
  H         2.4685959053        6.5463528425        8.4071603998
 Pb         5.2169690500        5.3232633258        5.4075566753
 Br         8.0203726898        5.3449074415        5.4402894539
 Br         5.2068890033        8.0857822102        5.2380299766
 Br         5.1842119159        5.4153066431        8.1884557011
  C         7.8248069424        7.6852192963        8.6175953713
  N         7.8633614318        8.2773524153        7.2278834223
  H         7.6579767064        9.3194241845        7.1834800128
  H         7.0944890822        7.8546687325        6.6605966874
  H         8.7543130383        8.0891721959        6.7279894990
  H         6.9908342748        8.1277173600        9.1854305736
  H         8.7855687604        7.8897190205        9.1047832862
  H         7.6767777545        6.5872170232        8.5017577742
      96
 i =       35, E =      -805.4654171902
 Pb        -0.2982878290       -0.3015297657       -0.0909382665
 Br         2.4876861306       -0.2248796101       -0.2134883111
 Br        -0.2418314215        2.6782255025       -0.1535527693
 Br        -0.3166996534       -0.2353384058        2.7104796947
  C         2.5353987756        2.5512606727        3.1987936712
  N         2.5488445074        2.9256197605        1.7331261479
  H         2.5815027176        3.9715944633        1.5807490493
  H         1.7062683517        2.5783564966        1.2483761523
  H         3.3679391071        2.5306131756        1.2407083978
  H         1.6470693576        2.9785979352        3.6573628337
  H         3.3985354772        2.9903827381        3.6901659750
  H         2.5345275613        1.4357247206        3.2909664625
 Pb         5.2925846229       -0.1497653909       -0.0199513103
 Br         7.9621585346       -0.1861724430       -0.1710489220
 Br         5.2053396343        2.5626780388       -0.3185938212
 Br         5.2287914140       -0.1536272004        2.6717435012
  C         7.7315901790        2.5707306589        3.2628621334
  N         7.7874035588        2.8660998796        1.7729182512
  H         7.6752211566        3.9002379547        1.5636716818
  H         7.0163080985        2.3950804234        1.2632659151
  H         8.6601570699        2.5507311524        1.3348844758
  H         6.9511339393        3.1848476245        3.7086638063
  H         8.6733604987        2.8512834707        3.7168144116
  H         7.4854553886        1.4888887335        3.4163082715
 Pb        -0.2545445208        5.4968643064       -0.1163471399
 Br         2.4672630721        5.4571621465       -0.2431341703
 Br        -0.3845430355        8.2026210195       -0.1576919841
 Br        -0.3833962800        5.3977270606        2.6368626440
  C         2.4486590498        7.8752726146        3.1356236178
  N         2.4389633094        8.3283740688        1.6943683539
  H         2.4897228749        9.3791345360        1.5896098137
  H         1.6026625236        8.0087629692        1.1880322999
  H         3.2583115859        7.9509639173        1.1898206454
  H         1.5853116193        8.2970468858        3.6470398045
  H         3.3557041266        8.2205725264        3.6247670151
  H         2.3994430213        6.7620196542        3.1253408379
 Pb         5.1641852717        5.3304880299       -0.1663130669
 Br         7.8743974436        5.3904555107       -0.2579784189
 Br         5.1535915834        8.1955238320       -0.1271990447
 Br         5.2201091268        5.3167936247        2.6581888482
  C         7.7518173425        7.8921036683        3.1939265672
  N         7.7704488019        8.2846697248        1.7311811878
  H         7.6290767643        9.3264788703        1.5869217451
  H         6.9908309857        7.8348333480        1.2215555862
  H         8.6365669773        8.0058893004        1.2530667570
  H         6.9837909267        8.4786264767        3.7033292379
  H         8.7125555880        8.1024359493        3.6464538554
  H         7.4992746921        6.8032745976        3.2593682482
 Pb        -0.1585406297       -0.3153205578        5.5367478134
 Br         2.4809112462       -0.3057978630        5.3856295755
 Br        -0.1724468166        2.5060697269        5.4044750981
 Br        -0.2893794458       -0.2617490813        8.2700872624
  C         2.4982355986        2.4101186176        8.6437301288
  N         2.4624597618        2.9695683976        7.2436371284
  H         2.4618738737        4.0194798404        7.1981729832
  H         1.6299370604        2.6496157199        6.7191493650
  H         3.2947766159        2.6686568793        6.7042941660
  H         1.6043818724        2.7335533238        9.1700854867
  H         3.3660043024        2.8104930085        9.1655354144
  H         2.5425316444        1.2974124543        8.5673918181
 Pb         5.2000730660       -0.2881035586        5.4166414171
 Br         8.0282672092       -0.2383099916        5.4396317700
 Br         5.2231714068        2.5411917979        5.5528555922
 Br         5.1887805454       -0.3919790925        8.2147086994
  C         7.7464567476        2.3796433080        8.6827256353
  N         7.8576315177        2.8611677067        7.2550934023
  H         7.6822640488        3.8993605714        7.1605221228
  H         7.1139316545        2.4226429036        6.6734024112
  H         8.7569823137        2.6592803246        6.8127662022
  H         6.9611105503        2.9655830918        9.1712582116
  H         8.6804638878        2.5510777669        9.2025370426
  H         7.4661244503        1.2963857825        8.6769797948
 Pb        -0.2795988570        5.2962231789        5.4489091113
 Br         2.5054864226        5.3943307941        5.2373548312
 Br        -0.4461520684        8.0856228022        5.4460229785
 Br        -0.2933941986        5.3508685439        8.2100564198
  C         2.4563733567        7.6703759666        8.5716047183
  N         2.4480937583        8.2775188965        7.1857764307
  H         2.4421361967        9.3321896336        7.1583246900
  H         1.6191280168        7.9743949812        6.6538404899
  H         3.2771600289        7.9820065198        6.6439990569
  H         1.5726264577        7.9856989565        9.1201556313
  H         3.3568842779        7.9685061436        9.0996314933
  H         2.4427604241        6.5664628372        8.4128032406
 Pb         5.1776776646        5.2564190559        5.4308087879
 Br         7.8946133393        5.3599888297        5.4568340414
 Br         5.1561690366        8.1217242336        5.2438015177
 Br         5.1344440292        5.4393647546        8.1398369551
  C         7.7493676729        7.7060281240        8.6245855650
  N         7.7744844580        8.2954594486        7.2322178796
  H         7.5864224700        9.3367577957        7.1911964509
  H         7.0228971387        7.8688738598        6.6604832200
  H         8.6563452294        8.1112694521        6.7360301535
  H         6.9287929204        8.1467945040        9.1932594856
  H         8.6931250852        7.9033964073        9.1182931178
  H         7.5946889339        6.6076950200        8.5082642727
      96
 i =       36, E =      -805.4092416707
 Pb        -0.3105285321       -0.2069417235       -0.1461363811
 Br         2.5575125410       -0.1718102055       -0.1413366034
 Br        -0.2035879147        2.6034660316       -0.0858707034
 Br        -0.2570870186       -0.2472569817        2.6972561023
  C         2.5887262345        2.5322011268        3.2117747881
  N         2.6224300960        2.8871184613        1.7611807109
  H         2.6331958563        3.8974569567        1.5881033569
  H         1.7638264768        2.5661763356        1.2793580029
  H         3.4381631978        2.5127216205        1.2571669356
  H         1.6802604714        2.9599450954        3.6369012532
  H         3.4798845961        2.9682232632        3.6581060914
  H         2.5921206816        1.4592617251        3.2791531436
 Pb         5.3079970344       -0.2770832639       -0.1747595300
 Br         8.1604863200       -0.1447101770       -0.1124465177
 Br         5.3124572199        2.5192085418       -0.2744176092
 Br         5.3465579524       -0.1268621058        2.6405768255
  C         7.9010883141        2.5549548252        3.2646874611
  N         7.9407364718        2.8385581866        1.7925029040
  H         7.8732419785        3.8349698666        1.5764545946
  H         7.1735159423        2.3747682412        1.2811195885
  H         8.8396028249        2.5387958846        1.3713343361
  H         7.1080259189        3.1591925485        3.6806554633
  H         8.8657845080        2.8293209349        3.6975237492
  H         7.6776426415        1.5155122312        3.4037102773
 Pb        -0.3959336034        5.3635915706       -0.1911177908
 Br         2.5214761221        5.4206815726       -0.1726381016
 Br        -0.3629618191        8.1649058248       -0.1216844622
 Br        -0.3400053680        5.3463780211        2.6873292173
  C         2.4832256023        7.8218020740        3.1183511677
  N         2.5151967435        8.2688314549        1.6982532114
  H         2.5312874562        9.2818198277        1.6035430085
  H         1.6468375366        7.9495975873        1.2312973942
  H         3.3391291466        7.8855950319        1.2018237253
  H         1.6243725764        8.2353239384        3.6390499821
  H         3.4127215425        8.1547652567        3.5856194001
  H         2.4538645925        6.7444838683        3.1357424434
 Pb         5.2695092969        5.3808491806       -0.2880193124
 Br         8.1537516610        5.3439047291       -0.1890779377
 Br         5.2653812394        8.1401121971       -0.0568348436
 Br         5.3335072245        5.2213830790        2.5699143912
  C         7.9204993988        7.8348751674        3.1904446295
  N         7.9253906519        8.2260140830        1.7512173703
  H         7.8284989737        9.2276277739        1.6015959969
  H         7.1508301044        7.7688115656        1.2381269627
  H         8.8125653139        7.9529610272        1.2889927069
  H         7.1501145720        8.4226870913        3.6783818626
  H         8.9061952072        8.0319087786        3.6242772889
  H         7.6862225595        6.7866211746        3.2648217512
 Pb        -0.3602063876       -0.2644862680        5.4386477935
 Br         2.7200096506       -0.2666251656        5.4183124784
 Br        -0.1262119450        2.3982936651        5.4462648660
 Br        -0.2407104605       -0.2637544978        8.2880815908
  C         2.5472968249        2.4059361287        8.6429526464
  N         2.5373028052        2.9433190345        7.2569493191
  H         2.5073032031        3.9582972752        7.2230448556
  H         1.6732231926        2.6372777458        6.7659134945
  H         3.3785986344        2.6474061690        6.7302189179
  H         1.6432027239        2.7041289318        9.1706818699
  H         3.4305120512        2.7888405875        9.1494434555
  H         2.6014024921        1.3289137292        8.5862486436
 Pb         5.3451718946       -0.2979232798        5.3879371217
 Br         8.1164912203       -0.1990153742        5.4754616472
 Br         5.3297396329        2.4016693935        5.5989174252
 Br         5.3009007393       -0.3701015639        8.2899022225
  C         7.9146779421        2.3724226881        8.6842110887
  N         8.0246332219        2.8373925196        7.2730050587
  H         7.8812599753        3.8392270656        7.1808121081
  H         7.2756697843        2.4026210131        6.7045920046
  H         8.9547075946        2.6437905598        6.8567464753
  H         7.1275623757        2.9397217901        9.1630621882
  H         8.8721826509        2.5157093375        9.1952170505
  H         7.6510497413        1.3284036092        8.6948590806
 Pb        -0.3590243639        5.2491739753        5.3468726678
 Br         2.4573260071        5.3488758354        5.2755904593
 Br        -0.4099135557        8.0750755837        5.4844635403
 Br        -0.2543935646        5.3015379208        8.2143726517
  C         2.5061896013        7.6196585611        8.5528184259
  N         2.5117737279        8.2214598044        7.1894877670
  H         2.4889097237        9.2390282400        7.1960789377
  H         1.6558408757        7.9104844451        6.6949755781
  H         3.3597389385        7.9139286977        6.6778450919
  H         1.6213571864        7.9120466736        9.1159495855
  H         3.4162266142        7.8903070752        9.0902093205
  H         2.4967832947        6.5504885179        8.4442936824
 Pb         5.3246233110        5.3204107132        5.4322490802
 Br         8.1720094533        5.2958470296        5.5103745358
 Br         5.2663807856        8.0561113454        5.2800676238
 Br         5.2308984840        5.3610248235        8.2048783461
  C         7.9321098351        7.6561163123        8.6181668819
  N         7.9073609166        8.2365680417        7.2466966449
  H         7.7864765089        9.2380314107        7.2218124047
  H         7.1613123138        7.8025304394        6.6775631420
  H         8.8380992315        8.0649973917        6.7960648576
  H         7.1026408895        8.0759785822        9.1809241360
  H         8.8853610878        7.8249542503        9.1231038175
  H         7.7741258944        6.5933274735        8.5362000993
      96
 i =       37, E =      -805.4581427309
 Pb        -0.2175097356       -0.1702996277       -0.0517216547
 Br         2.5717095211       -0.1813621558       -0.1465513818
 Br        -0.2199705268        2.5961996372       -0.0972662379
 Br        -0.2809110012       -0.2450998572        2.6650611975
  C         2.6192859954        2.5322247883        3.1945489337
  N         2.6411530630        2.8819851019        1.7437978811
  H         2.6653169804        3.8928000759        1.5827922165
  H         1.7660932256        2.5426993015        1.2741386748
  H         3.4830100265        2.4917166631        1.2630326618
  H         1.7000415919        2.9622800838        3.6252329716
  H         3.5175909635        2.9685889438        3.6555605917
  H         2.6187137735        1.4548199379        3.2927797351
 Pb         5.3539587951       -0.2813386975       -0.1954139815
 Br         8.2093750225       -0.1504294038       -0.1259140012
 Br         5.3579134831        2.5814487863       -0.3020337295
 Br         5.3870297349       -0.1143980358        2.6527551024
  C         7.9803299991        2.5546837459        3.2493409704
  N         8.0245956772        2.8324196854        1.7771330311
  H         7.9491067226        3.8296757231        1.5669904751
  H         7.2361451003        2.3561490055        1.2843748116
  H         8.9435186916        2.5172519603        1.3708402687
  H         7.1790538826        3.1650526929        3.6722945074
  H         8.9568846619        2.8302322963        3.6884532415
  H         7.7491353971        1.5112284025        3.4152105690
 Pb        -0.2955891055        5.3121287341       -0.1732452948
 Br         2.4849807543        5.4097227712       -0.1895292887
 Br        -0.3803633595        8.1524017665       -0.1448976146
 Br        -0.3682270719        5.3349282129        2.5761929940
  C         2.5100133777        7.8029153827        3.1100955294
  N         2.5267719223        8.2486358464        1.6900542269
  H         2.5592868801        9.2637373230        1.5892002174
  H         1.6497572569        7.9182865721        1.2215280425
  H         3.3723926271        7.8594157967        1.2057324726
  H         1.6348874254        8.2270395464        3.6244186221
  H         3.4516520213        8.1439564709        3.5792806825
  H         2.4729823295        6.7228049679        3.1396657649
 Pb         5.3876525656        5.3591394220       -0.2139125162
 Br         8.1551272069        5.3304417286       -0.2083340483
 Br         5.3205757804        8.0571810895       -0.0582118955
 Br         5.3790400567        5.2049623768        2.6527236461
  C         8.0022161169        7.8195011180        3.1787619188
  N         8.0100400209        8.2065656035        1.7395669301
  H         7.9037750063        9.2109240873        1.5937167708
  H         7.2160843054        7.7387047581        1.2410696929
  H         8.9152450340        7.9202956656        1.2891911394
  H         7.2269512151        8.4203057054        3.6708579002
  H         9.0015957508        8.0160288488        3.6158117840
  H         7.7518357801        6.7688970211        3.2739843693
 Pb        -0.3317073742       -0.3864065598        5.4628604510
 Br         2.5259423947       -0.2589642803        5.3892208448
 Br        -0.1262731355        2.5266989175        5.4115383986
 Br        -0.2599595927       -0.2534098094        8.2203758733
  C         2.5739746482        2.3986617112        8.6328583983
  N         2.5519638514        2.9404008924        7.2490691628
  H         2.5331573165        3.9566890831        7.2081892505
  H         1.6819727324        2.6231019956        6.7525557391
  H         3.4120991852        2.6428141240        6.7274658583
  H         1.6510707637        2.7044485229        9.1524460337
  H         3.4691313225        2.7955105728        9.1373834143
  H         2.6311634596        1.3194629604        8.5822139118
 Pb         5.5438822933       -0.4129783698        5.4401750202
 Br         8.2733366428       -0.1943634693        5.4511213558
 Br         5.3828506393        2.5292303246        5.5863537012
 Br         5.3478977344       -0.3729857920        8.2415236284
  C         7.9985612398        2.3643017414        8.6741104885
  N         8.1106184329        2.8274546453        7.2629533168
  H         7.9593164007        3.8315206535        7.1657082512
  H         7.3484982873        2.3894693962        6.6967304774
  H         9.0565873266        2.6282481155        6.8510198281
  H         7.2011673302        2.9489607427        9.1476203977
  H         8.9723945283        2.5087537942        9.1824500887
  H         7.7157936200        1.3189492605        8.6928307339
 Pb        -0.2866503820        5.2535452010        5.4466700629
 Br         2.5334598129        5.3355634108        5.2510316957
 Br        -0.4335132107        8.0000832279        5.4556350371
 Br        -0.2593778246        5.2761995895        8.2289367720
  C         2.5328647044        7.5934717944        8.5434858014
  N         2.5299597624        8.1977551270        7.1813392200
  H         2.5137380328        9.2169360832        7.1820231875
  H         1.6655422376        7.8835016316        6.6787857300
  H         3.3956078873        7.8915654375        6.6714106168
  H         1.6290955826        7.8954049396        9.0967438828
  H         3.4582232669        7.8723573048        9.0766136188
  H         2.5183841719        6.5222342766        8.4326637887
 Pb         5.3465949957        5.2810944397        5.3227160188
 Br         8.1827046138        5.2788209643        5.4925916297
 Br         5.3174702731        8.0056775735        5.2430098211
 Br         5.2748940980        5.3515730802        8.1649418393
  C         8.0053764256        7.6330632348        8.6084025346
  N         7.9946676923        8.2143449596        7.2375577413
  H         7.8526005092        9.2194136572        7.2092138137
  H         7.2302932733        7.7808429224        6.6747907380
  H         8.9353732873        8.0410895536        6.7805345163
  H         7.1679396970        8.0646162190        9.1745147501
  H         8.9819183765        7.8035441124        9.1013053214
  H         7.8482476877        6.5686295570        8.5277088694
      96
 i =       38, E =      -805.4088535151
 Pb        -0.2120700094       -0.2102573138       -0.0790231065
 Br         2.4883671160       -0.2349610844       -0.2079994877
 Br        -0.2435625657        2.6473842130       -0.1452712161
 Br        -0.3389138827       -0.2510629999        2.7137564864
  C         2.5817356050        2.5651061923        3.1869551250
  N         2.5817978429        2.9111616223        1.7151500201
  H         2.6282574146        3.9543224933        1.5599589925
  H         1.7194202279        2.5362426389        1.2471247671
  H         3.4303349044        2.4909912345        1.2520247665
  H         1.6784503526        3.0041477876        3.6415983031
  H         3.4533604761        3.0099267932        3.6860902608
  H         2.5736722458        1.4471986115        3.3300716709
 Pb         5.3203507434       -0.1648475871       -0.0451969064
 Br         8.0911338551       -0.1971928799       -0.1829094235
 Br         5.2717437959        2.5509205162       -0.3738203592
 Br         5.3126220429       -0.1407821645        2.6449610322
  C         7.8463984845        2.5855187056        3.2528583042
  N         7.9071948296        2.8525762705        1.7576821619
  H         7.7924206811        3.8835902177        1.5353619695
  H         7.1128780797        2.3609093245        1.2727876362
  H         8.8034006588        2.5105974605        1.3399090548
  H         7.0582427704        3.2129364912        3.6959729340
  H         8.8057515624        2.8725937704        3.7079373196
  H         7.5895210000        1.5039875836        3.4505325440
 Pb        -0.2693103674        5.4616884449       -0.1346249660
 Br         2.4838059844        5.4496022133       -0.2518245372
 Br        -0.4026762242        8.1642626513       -0.1980179703
 Br        -0.4042126854        5.3906387013        2.6473331747
  C         2.4796209603        7.8696312631        3.1275397406
  N         2.4563441984        8.3082417525        1.6820465365
  H         2.5227581828        9.3589327139        1.5585063309
  H         1.6082876050        7.9714138700        1.1774789563
  H         3.3006683251        7.9173014260        1.1942957961
  H         1.5996318381        8.3149420727        3.6286404691
  H         3.4030348435        8.2302115478        3.6123463660
  H         2.4185302901        6.7549863801        3.1467231667
 Pb         5.2340793906        5.2618993594       -0.0669359614
 Br         8.0368839116        5.3695227889       -0.2845894156
 Br         5.2372715244        8.2374409021       -0.1084696597
 Br         5.2947278862        5.2725568743        2.5218350567
  C         7.8709831492        7.8928176320        3.1885002491
  N         7.8964600719        8.2680035876        1.7222347002
  H         7.7473448851        9.3065518410        1.5651622318
  H         7.0951544196        7.7957851852        1.2314499408
  H         8.7817081452        7.9630631929        1.2580022898
  H         7.1076037266        8.5152967722        3.6946452890
  H         8.8542474285        8.0988152180        3.6370193392
  H         7.5880512225        6.8076566380        3.2949985507
 Pb        -0.1072310233       -0.2873544400        5.4963873057
 Br         2.4571082208       -0.3232479791        5.3620366888
 Br        -0.1621748436        2.4231542209        5.3782110430
 Br        -0.3095272480       -0.2552437957        8.2839963799
  C         2.5338131399        2.4134627175        8.6534525304
  N         2.4874406045        2.9704719173        7.2518659075
  H         2.4932462267        4.0199728120        7.1937201084
  H         1.6479107780        2.6302440067        6.7220838591
  H         3.3430086967        2.6647358319        6.7197021927
  H         1.6147833055        2.7427469929        9.1680019663
  H         3.4141253149        2.8391674033        9.1701420899
  H         2.5908620804        1.2993546594        8.5969745938
 Pb         5.3242830129       -0.2417894184        5.4973003151
 Br         8.1267837078       -0.2256631243        5.4167927849
 Br         5.3122187430        2.4826825383        5.5639636992
 Br         5.2797655334       -0.4333038632        8.1761569647
  C         7.8707644799        2.3762414610        8.6957735680
  N         7.9910201114        2.8431315386        7.2633722607
  H         7.8102672739        3.8822078239        7.1490552812
  H         7.2331828106        2.3952258508        6.6845930745
  H         8.9101327480        2.6304024850        6.8286490484
  H         7.0810841032        3.0009808537        9.1714237867
  H         8.8286887419        2.5396444041        9.2087861583
  H         7.5527647557        1.2978779571        8.7121802820
 Pb        -0.2289766280        5.3658418404        5.4795305886
 Br         2.5131022140        5.3827686966        5.2134849438
 Br        -0.4886923170        8.0149211062        5.4339446805
 Br        -0.2859171830        5.3155027681        8.1941163138
  C         2.4919373643        7.6417232358        8.5764715635
  N         2.4756960595        8.2539587503        7.1921395462
  H         2.4715722220        9.3087808559        7.1543667567
  H         1.6390640903        7.9401481164        6.6493166431
  H         3.3259534819        7.9582864673        6.6532393627
  H         1.5850377193        7.9711574662        9.1124020804
  H         3.4110117512        7.9504836001        9.0999410556
  H         2.4703802894        6.5366294406        8.4228733607
 Pb         5.2445393022        5.2654575941        5.4388966831
 Br         7.9991224828        5.3307427099        5.4543331590
 Br         5.2314601660        8.0502005415        5.1820746016
 Br         5.1959672386        5.4417669144        8.1622603760
  C         7.8584039339        7.6853824418        8.6336159644
  N         7.8953876895        8.2771890143        7.2413173676
  H         7.6815392292        9.3197699165        7.1978062515
  H         7.1247152833        7.8440237120        6.6774161787
  H         8.7897703737        8.0880862939        6.7380863258
  H         7.0338236601        8.1475182604        9.2095976273
  H         8.8346988855        7.8758461648        9.1092418597
  H         7.6956311622        6.5877904330        8.5254382898
      96
 i =       39, E =      -805.4597918202
 Pb        -0.2915912955       -0.1647561390       -0.1122881802
 Br         2.4953941201       -0.2340338106       -0.2075262473
 Br        -0.2288439561        2.5730170993       -0.1308523038
 Br        -0.3206408759       -0.2566828030        2.6932551503
  C         2.5500311019        2.5743066095        3.1971028238
  N         2.5607585630        2.9053949609        1.7206949481
  H         2.5965441226        3.9486440186        1.5477484323
  H         1.7135388701        2.5408928435        1.2468707230
  H         3.3868359148        2.4948813607        1.2442546385
  H         1.6606384415        3.0174715073        3.6448508854
  H         3.4143381271        3.0219759425        3.6830979558
  H         2.5452856687        1.4595814141        3.3301296783
 Pb         5.2841366009       -0.1337984479       -0.0776586356
 Br         7.9995813678       -0.2038532063       -0.1792790392
 Br         5.2155047758        2.5372233440       -0.3815738567
 Br         5.2657396503       -0.1360437377        2.6924498883
  C         7.7618914362        2.5954604537        3.2625850196
  N         7.8205198084        2.8484983226        1.7640238012
  H         7.7123069467        3.8789544596        1.5241512077
  H         7.0445456066        2.3655049838        1.2692493598
  H         8.6960799577        2.5130285791        1.3362141583
  H         6.9822860546        3.2240430823        3.6958216987
  H         8.7077663971        2.8850297581        3.7102516531
  H         7.5078609964        1.5178533857        3.4507097280
 Pb        -0.2504025848        5.4567612220       -0.1213782087
 Br         2.4429814988        5.4570466873       -0.2419742972
 Br        -0.3987030690        8.2327581683       -0.2019920644
 Br        -0.3890810615        5.4181905265        2.6373925028
  C         2.4468075821        7.8941729117        3.1291334804
  N         2.4314281977        8.3200314869        1.6794218374
  H         2.4904588933        9.3704223113        1.5528064577
  H         1.5961559723        7.9878237139        1.1756946655
  H         3.2580014665        7.9312676395        1.1869978479
  H         1.5835123894        8.3359411599        3.6317611357
  H         3.3577253378        8.2509497255        3.6098838878
  H         2.3885716118        6.7800882184        3.1484908258
 Pb         5.1925685406        5.3288850836       -0.2340945063
 Br         7.9180801972        5.3698824346       -0.2841016351
 Br         5.1787709329        8.1733402221       -0.0861271892
 Br         5.2423701916        5.2767595774        2.6159355373
  C         7.7859706932        7.9179357011        3.1955037818
  N         7.8102248704        8.2762526518        1.7239963610
  H         7.6672559174        9.3156396157        1.5559602801
  H         7.0261143091        7.8124849242        1.2261950695
  H         8.6781876056        7.9787283311        1.2546043918
  H         7.0356872851        8.5399263764        3.6953526097
  H         8.7558428702        8.1172814979        3.6396327016
  H         7.5041000144        6.8363076351        3.2981140075
 Pb        -0.2108226681       -0.3285946311        5.5296947855
 Br         2.6464924355       -0.3309621927        5.3669929771
 Br        -0.1531537323        2.5030142112        5.3843845014
 Br        -0.2982960592       -0.2558797000        8.2768725688
  C         2.5041374966        2.4264577205        8.6572046175
  N         2.4646459725        2.9712324461        7.2501579092
  H         2.4622554715        4.0212996022        7.1939832801
  H         1.6343603228        2.6387298775        6.7234992105
  H         3.3055663233        2.6700897634        6.7175671925
  H         1.6009523292        2.7482213447        9.1754093002
  H         3.3682334247        2.8500058072        9.1752961228
  H         2.5648737719        1.3123297049        8.6022966377
 Pb         5.1769769520       -0.2616273165        5.4146242681
 Br         8.0007006885       -0.2181030818        5.4266549338
 Br         5.2588425945        2.4887494443        5.5793725022
 Br         5.2292720440       -0.4474939044        8.2059417709
  C         7.7854547058        2.3867537305        8.7021458376
  N         7.9076124455        2.8411337939        7.2650007371
  H         7.7330428621        3.8802395639        7.1489503459
  H         7.1632416928        2.3948752978        6.6859457201
  H         8.8104009331        2.6304612528        6.8286024906
  H         7.0125012697        3.0096103869        9.1780184979
  H         8.7285582912        2.5423072673        9.2155919978
  H         7.4695364323        1.3112803380        8.7191728913
 Pb        -0.2435399863        5.1972024825        5.4352055313
 Br         2.4342214068        5.4020716717        5.2256408359
 Br        -0.4947441691        8.1544211751        5.4437109722
 Br        -0.2846352241        5.3390340090        8.1953707471
  C         2.4613219248        7.6604750893        8.5774762868
  N         2.4515672891        8.2659482721        7.1901079748
  H         2.4417468396        9.3210045714        7.1572745971
  H         1.6269113885        7.9543350815        6.6514736027
  H         3.2870333852        7.9729087076        6.6511755151
  H         1.5720390893        7.9846838402        9.1187962531
  H         3.3651656581        7.9628967075        9.1038280666
  H         2.4424282686        6.5552842587        8.4250718841
 Pb         5.1916968784        5.2344481494        5.4471908286
 Br         7.9733597187        5.3515121484        5.4696911340
 Br         5.1764972856        8.1209789272        5.1849994456
 Br         5.1397743342        5.4573353566        8.1808319898
  C         7.7778678463        7.7035226154        8.6367365819
  N         7.8029876087        8.2917211837        7.2423399684
  H         7.6018641278        9.3332604762        7.2000149114
  H         7.0486959319        7.8577945435        6.6758328335
  H         8.6845042342        8.1050972859        6.7418155870
  H         6.9672517074        8.1628300533        9.2130905447
  H         8.7344766286        7.8892022860        9.1173493359
  H         7.6072471804        6.6063495645        8.5284726022
      96
 i =       40, E =      -805.4476546008
 Pb        -0.2863961008       -0.1703970376       -0.1559196562
 Br         2.5320561066       -0.1767028437       -0.1487528069
 Br        -0.1854201816        2.5989727533       -0.0668414710
 Br        -0.2663246525       -0.2537962840        2.6909243268
  C         2.5700477675        2.5589602741        3.2143692641
  N         2.6028122752        2.8713668690        1.7479022453
  H         2.6146607686        3.8868659646        1.5514942728
  H         1.7534347743        2.5363043536        1.2712361633
  H         3.4110775481        2.4848117408        1.2521820994
  H         1.6734912139        3.0040569777        3.6312438612
  H         3.4517210001        3.0058032074        3.6568110452
  H         2.5699370103        1.4806355788        3.3138903097
 Pb         5.2724618254       -0.3190966626       -0.2049325938
 Br         8.0496688270       -0.1602518623       -0.1271598991
 Br         5.2618621456        2.6090744447       -0.3522317415
 Br         5.3152223905       -0.0922067550        2.6269845122
  C         7.8340440286        2.5841264549        3.2696060600
  N         7.8781687805        2.8227212911        1.7829236612
  H         7.8085551608        3.8236255460        1.5356568164
  H         7.1153441338        2.3534808489        1.2813180754
  H         8.7619624398        2.5059876067        1.3630688663
  H         7.0496443603        3.2027385185        3.6749214373
  H         8.7883304099        2.8706263818        3.6969308998
  H         7.6033210821        1.5423067645        3.4334757199
 Pb        -0.3785437847        5.3348492608       -0.1932043790
 Br         2.5035612737        5.4300178381       -0.1849722625
 Br        -0.3774865599        8.2157134731       -0.1651173440
 Br        -0.3472834686        5.3758295721        2.6475021091
  C         2.4501943461        7.8609832068        3.1180909727
  N         2.4730044188        8.2758620708        1.6825003531
  H         2.5011485123        9.2961111807        1.5647778467
  H         1.6205693145        7.9468873807        1.2101539816
  H         3.2924018027        7.8855588599        1.1926342894
  H         1.6018207341        8.2911874559        3.6313737592
  H         3.3729598198        8.2019855977        3.5783044528
  H         2.4136727279        6.7757432706        3.1537511422
 Pb         5.2258536744        5.4042327882       -0.2978163002
 Br         8.0562727903        5.3315274204       -0.2277186439
 Br         5.2245921644        8.0623663248       -0.0229692383
 Br         5.2952022492        5.1974377615        2.6432484838
  C         7.8565498119        7.8822168231        3.1964395009
  N         7.8687472684        8.2286797288        1.7385582492
  H         7.7660360557        9.2374578952        1.5684764485
  H         7.0975646369        7.7680938838        1.2348072100
  H         8.7446658378        7.9436205759        1.2801228845
  H         7.1096325542        8.4960376684        3.6778099225
  H         8.8366280856        8.0665379682        3.6253247736
  H         7.5930917723        6.8340230970        3.2984592821
 Pb        -0.3389395243       -0.3100512385        5.4674360055
 Br         2.4931175783       -0.2976342890        5.3949118306
 Br        -0.1092253040        2.4682084390        5.4146610743
 Br        -0.2552519265       -0.2423486921        8.2533614249
  C         2.5212987589        2.4280849637        8.6553401562
  N         2.5079737295        2.9483409070        7.2556892704
  H         2.4771918991        3.9712173899        7.2138326708
  H         1.6584162438        2.6316800696        6.7598683344
  H         3.3464953902        2.6541100192        6.7339781153
  H         1.6215439316        2.7253334929        9.1795025138
  H         3.3866296790        2.8346215563        9.1629203399
  H         2.5923843738        1.3423548218        8.6145804946
 Pb         5.4469644543       -0.3781129929        5.4117861773
 Br         8.1123337423       -0.1829431483        5.4630142698
 Br         5.2929734549        2.4621430366        5.6257562263
 Br         5.2694332645       -0.4176851557        8.2793045098
  C         7.8552461380        2.3872010203        8.7024424110
  N         7.9756697402        2.8206468549        7.2747127346
  H         7.8315343572        3.8311157905        7.1672244191
  H         7.2340201939        2.3802239246        6.7085994949
  H         8.8941748045        2.6181183531        6.8608419205
  H         7.0907946372        2.9842101337        9.1741501447
  H         8.8066910870        2.5138317390        9.2127757566
  H         7.5592593733        1.3435722703        8.7316138577
 Pb        -0.3711379502        5.1945137811        5.3560752028
 Br         2.5061523283        5.3639165166        5.2560217828
 Br        -0.4624255850        8.0792589263        5.4791652107
 Br        -0.2494520338        5.2975916150        8.2339182631
  C         2.4796842956        7.6299827530        8.5610097075
  N         2.4854131169        8.2231936968        7.1872085597
  H         2.4561229223        9.2491971794        7.1897739154
  H         1.6438160460        7.9093182147        6.6845292174
  H         3.3286281695        7.9231516933        6.6742228266
  H         1.6009937387        7.9282123964        9.1205058391
  H         3.3811434987        7.9038808607        9.0986329295
  H         2.4662568306        6.5520580092        8.4487778480
 Pb         5.2355247597        5.3457222296        5.4105932173
 Br         8.0926191725        5.2966192626        5.5151670982
 Br         5.2208366521        8.0577137912        5.2279972845
 Br         5.1779778239        5.3919695847        8.1308653585
  C         7.8622300277        7.6724008391        8.6307513522
  N         7.8381351522        8.2479997015        7.2496499687
  H         7.7037586284        9.2574053795        7.2216900521
  H         7.0978329353        7.8105929806        6.6827702414
  H         8.7533386216        8.0765370356        6.7894047145
  H         7.0522938126        8.1087510194        9.2026214563
  H         8.8132887869        7.8311789525        9.1266821981
  H         7.6870147761        6.6032546048        8.5482934156
      96
 i =       41, E =      -805.4751274559
 Pb        -0.2736005248       -0.1928494247       -0.0591780402
 Br         2.5801681095       -0.1822787272       -0.1585849570
 Br        -0.1918949995        2.6105856553       -0.0660442451
 Br        -0.2756306129       -0.2460290952        2.6706415018
  C         2.6090463707        2.5567404041        3.2041172664
  N         2.6356418246        2.8677146505        1.7401019492
  H         2.6557343769        3.8777222516        1.5535458122
  H         1.7657618353        2.5128016834        1.2775788030
  H         3.4696129929        2.4637132450        1.2639645822
  H         1.6962875881        3.0051884464        3.6206472799
  H         3.5039919446        3.0031422968        3.6532282466
  H         2.6049327340        1.4798014183        3.3291077828
 Pb         5.3067321753       -0.2811241928       -0.1601607137
 Br         8.1823284035       -0.1638586436       -0.1425852623
 Br         5.3235361473        2.4885860584       -0.3692397299
 Br         5.3815819426       -0.0894368348        2.6655939917
  C         7.9386838809        2.5819052031        3.2581716162
  N         7.9822000685        2.8149484589        1.7724836286
  H         7.9164503190        3.8107056779        1.5384037810
  H         7.1963344489        2.3319679731        1.2891898070
  H         8.8947982467        2.4836027125        1.3743597082
  H         7.1434376878        3.2032414284        3.6669727231
  H         8.9103257229        2.8690207754        3.6896112822
  H         7.7066070840        1.5419446283        3.4451448376
 Pb        -0.3226499158        5.3968763040       -0.1496591214
 Br         2.4660472845        5.4111910304       -0.1973449935
 Br        -0.3897896266        8.1347907543       -0.1820117972
 Br        -0.3712209375        5.3420966725        2.6007923018
  C         2.4804735090        7.8374384417        3.1132235873
  N         2.4995495912        8.2514996754        1.6797467675
  H         2.5334949832        9.2675351827        1.5602633337
  H         1.6281713024        7.9120092681        1.2138457756
  H         3.3413110551        7.8543710984        1.2013488326
  H         1.6159980873        8.2791608850        3.6228293380
  H         3.4225524398        8.1845613876        3.5700051193
  H         2.4430297067        6.7548139425        3.1627533085
 Pb         5.3857208520        5.3182040854       -0.2088199853
 Br         8.1097752412        5.3068699673       -0.2394073271
 Br         5.2933274511        8.1725556454       -0.0073341248
 Br         5.3539424140        5.1761718465        2.5716374474
  C         7.9620994160        7.8591184381        3.1902860248
  N         7.9739354683        8.2056938006        1.7353482258
  H         7.8750113552        9.2094893813        1.5682281415
  H         7.1843337539        7.7305225864        1.2431214235
  H         8.8750757434        7.9091296908        1.2905508021
  H         7.2092736482        8.4911038988        3.6700348820
  H         8.9644432088        8.0434514551        3.6176803264
  H         7.6907090912        6.8146550701        3.3110463103
 Pb        -0.3072652362       -0.3389147799        5.4406178934
 Br         2.5983512559       -0.3096462275        5.3860102581
 Br        -0.0992591255        2.4557380280        5.3932605938
 Br        -0.2504682599       -0.2231746496        8.2519451026
  C         2.5565441783        2.4212691823        8.6576298200
  N         2.5368289071        2.9443552629        7.2616979673
  H         2.5083235963        3.9632282675        7.2154199272
  H         1.6743374210        2.6173687381        6.7658278695
  H         3.3967279731        2.6455117295        6.7460415764
  H         1.6335340575        2.7213089654        9.1732393002
  H         3.4375931268        2.8404922339        9.1605974352
  H         2.6319122006        1.3388499353        8.6255272035
 Pb         5.4065550385       -0.3616741358        5.4437608818
 Br         8.2336160163       -0.1734449845        5.4488163378
 Br         5.3630959474        2.4600352155        5.6274571954
 Br         5.3415812987       -0.4300894501        8.1893124542
  C         7.9654798977        2.3788126559        8.7049561636
  N         8.0828383389        2.8078061706        7.2783929641
  H         7.9413995469        3.8153071206        7.1663828133
  H         7.3247017282        2.3652424612        6.7165156079
  H         9.0275619330        2.6022163495        6.8758894867
  H         7.1885871567        2.9897349596        9.1690138993
  H         8.9385847154        2.5032977924        9.2120487705
  H         7.6550166643        1.3397755032        8.7435171334
 Pb        -0.2782957404        5.3442886054        5.4477400790
 Br         2.5234355841        5.3349736169        5.2361119407
 Br        -0.4714190598        7.9193251869        5.4726838436
 Br        -0.2441415468        5.2479874597        8.1886411613
  C         2.5151048373        7.5998237931        8.5628653913
  N         2.5148940269        8.1948642372        7.1924069050
  H         2.4884149761        9.2173107977        7.1902298548
  H         1.6572897799        7.8782105690        6.6873555882
  H         3.3800933240        7.8947979818        6.6850514644
  H         1.6150345547        7.9045525748        9.1150370357
  H         3.4352500435        7.8794096304        9.0970643438
  H         2.4981637128        6.5248542860        8.4562955193
 Pb         5.3750500321        5.2795412010        5.3191487920
 Br         8.0693261743        5.2662022819        5.5094641488
 Br         5.2913341792        8.0464574882        5.2007726493
 Br         5.2291381864        5.3887282281        8.2261459554
  C         7.9618006969        7.6470295310        8.6327602016
  N         7.9423691547        8.2206967959        7.2533159528
  H         7.8028955697        9.2271238049        7.2285021214
  H         7.1840342317        7.7839080283        6.6918357716
  H         8.8813138373        8.0514021101        6.7956381193
  H         7.1414697315        8.0914587429        9.2072079362
  H         8.9417196934        7.8006837234        9.1188228193
  H         7.7887628104        6.5814303702        8.5567396799
      96
 i =       42, E =      -805.4589083085
 Pb        -0.2189142927       -0.2092071595       -0.0346993785
 Br         2.4910081508       -0.2214243928       -0.2019527108
 Br        -0.2217049753        2.6261307259       -0.0932286450
 Br        -0.3206545557       -0.2530023401        2.6876857564
  C         2.6121550625        2.5777759244        3.1923344961
  N         2.6198370537        2.8869205523        1.7178805573
  H         2.6585129882        3.9138068862        1.5385159094
  H         1.7450986727        2.4997181375        1.2638509618
  H         3.4747192141        2.4548425724        1.2650959363
  H         1.6983245550        3.0314768698        3.6242368639
  H         3.4983449015        3.0273039141        3.6707613339
  H         2.5989664905        1.4760645744        3.3612784729
 Pb         5.4076037803       -0.1203844631       -0.0956378189
 Br         8.1473394715       -0.2014797326       -0.1840724333
 Br         5.3141391471        2.5309359788       -0.4193179675
 Br         5.3587840455       -0.1033826928        2.6418330862
  C         7.9234336804        2.5993704147        3.2535364264
  N         7.9775072460        2.8240657535        1.7559707206
  H         7.8892138444        3.8379405041        1.5203099759
  H         7.1737840773        2.3256304026        1.2868076356
  H         8.8912947496        2.4681359623        1.3603300489
  H         7.1272921654        3.2322572373        3.6745989654
  H         8.8955724942        2.8945440117        3.6968433655
  H         7.6735417723        1.5363215607        3.4742670222
 Pb        -0.2755671359        5.4513413360       -0.1734328883
 Br         2.4816940491        5.4334090658       -0.2343479532
 Br        -0.4207519838        8.1695774169       -0.2254478111
 Br        -0.4099540989        5.3809789778        2.6567468896
  C         2.4832186991        7.8699298830        3.1212650968
  N         2.4731925033        8.2798647107        1.6745190606
  H         2.5315264193        9.3154656678        1.5398311073
  H         1.6092064707        7.9305921282        1.1890344426
  H         3.3276170990        7.8765763888        1.2005756456
  H         1.6042689670        8.3301451156        3.6190174271
  H         3.4242216223        8.2338105343        3.5866916760
  H         2.4272414247        6.7674790735        3.1728632115
 Pb         5.2937427239        5.2574644364       -0.1258288991
 Br         8.1292718508        5.3229438141       -0.2886941309
 Br         5.2901923245        8.1099785788       -0.0227357822
 Br         5.3537857267        5.2139621110        2.5676543342
  C         7.9505404707        7.8937987839        3.1923641340
  N         7.9727203054        8.2349709664        1.7245318272
  H         7.8460477750        9.2586454186        1.5475700162
  H         7.1664174801        7.7505630280        1.2437868665
  H         8.8746244827        7.9204272548        1.2769249269
  H         7.1989471398        8.5505247196        3.6787531541
  H         8.9536439362        8.0887215200        3.6256146961
  H         7.6513144982        6.8303878013        3.3294407583
 Pb        -0.0856946205       -0.3662964621        5.4808756627
 Br         2.5705364092       -0.3513984384        5.3697863065
 Br        -0.1179707091        2.4459693906        5.3650522481
 Br        -0.2843121434       -0.2203860040        8.2676620887
  C         2.5557382656        2.4271879628        8.6710982143
  N         2.5149127775        2.9617881910        7.2673633575
  H         2.5049746836        3.9991283240        7.2040547260
  H         1.6641562932        2.6161572568        6.7478014344
  H         3.3853690544        2.6574388024        6.7475983978
  H         1.6192451734        2.7439361272        9.1757598865
  H         3.4373870104        2.8728220107        9.1787177515
  H         2.6344617239        1.3254249770        8.6387547641
 Pb         5.3365637119       -0.2271934640        5.4499879617
 Br         8.1413664553       -0.1996969269        5.4226289958
 Br         5.3603863954        2.4998265285        5.6070406474
 Br         5.3234989881       -0.4756058794        8.2322850587
  C         7.9565499887        2.3803747795        8.7198326063
  N         8.0778051388        2.8111623287        7.2826739848
  H         7.9177167375        3.8387067084        7.1544317129
  H         7.3123093677        2.3618269207        6.7135761969
  H         9.0178840088        2.5947761375        6.8674764955
  H         7.1755036535        3.0276225494        9.1786964717
  H         8.9332079434        2.5190493878        9.2247433215
  H         7.6148883945        1.3236260593        8.7606801851
 Pb        -0.2065370477        5.2097397054        5.4446852331
 Br         2.4777461553        5.3670264866        5.2070123564
 Br        -0.5232905560        8.1302254413        5.4576260067
 Br        -0.2606963797        5.2665486801        8.2322135341
  C         2.5126054416        7.6163745306        8.5846584052
  N         2.5014056946        8.2186300760        7.2037191284
  H         2.4844601974        9.2610276581        7.1721336928
  H         1.6531471987        7.8993195807        6.6710552453
  H         3.3678374957        7.9245586237        6.6786606051
  H         1.5969023351        7.9436482766        9.1193240517
  H         3.4409505091        7.9197076716        9.1089532128
  H         2.4889420251        6.5224989453        8.4526699571
 Pb         5.2970787958        5.1956821268        5.3834990699
 Br         8.1153342617        5.2963729721        5.4878813613
 Br         5.2853605844        8.0134118431        5.1394400136
 Br         5.2253711384        5.4509513792        8.1642749586
  C         7.9349341079        7.6679427516        8.6490015155
  N         7.9502752683        8.2501909457        7.2591624744
  H         7.7604503719        9.2788962630        7.2209154862
  H         7.1763199779        7.8137912744        6.6997132531
  H         8.8709113007        8.0718677598        6.7707588637
  H         7.1148101747        8.1375443432        9.2293711646
  H         8.9316861920        7.8352882968        9.1157675236
  H         7.7587977677        6.5840578482        8.5581305317
      96
 i =       43, E =      -805.5001401138
 Pb        -0.3053993836       -0.1311452134       -0.1538203889
 Br         2.5063937358       -0.2206478923       -0.2084136752
 Br        -0.2049856512        2.6039688526       -0.0734738546
 Br        -0.2898606777       -0.2760344399        2.7114071518
  C         2.5612321297        2.5925825165        3.1960505072
  N         2.5766327131        2.8848953880        1.7181151325
  H         2.6071297847        3.9178763552        1.5156383917
  H         1.7272796257        2.5090493737        1.2532766476
  H         3.4005773055        2.4649579335        1.2498033801
  H         1.6703308188        3.0518594012        3.6226031976
  H         3.4302200551        3.0458799455        3.6645467815
  H         2.5495149647        1.4886041826        3.3544995299
 Pb         5.2520550647       -0.2721797112       -0.1199527049
 Br         8.0480968874       -0.2148367389       -0.1894116663
 Br         5.2244805598        2.6414227891       -0.4428212342
 Br         5.2691789540       -0.0694026134        2.6389649433
  C         7.7769345033        2.6105650711        3.2603575657
  N         7.8318828244        2.8218228687        1.7625650223
  H         7.7402635251        3.8418801759        1.4946081561
  H         7.0549912812        2.3347172049        1.2787631376
  H         8.7066066904        2.4730321074        1.3428118706
  H         6.9948919256        3.2515417250        3.6686415605
  H         8.7252759411        2.9175866430        3.6930801697
  H         7.5253570212        1.5460720600        3.4680499751
 Pb        -0.2609615150        5.3914554153       -0.1198114136
 Br         2.4764786064        5.4594731676       -0.2263126610
 Br        -0.4268149210        8.2505278864       -0.2331667592
 Br        -0.3914452876        5.4220183592        2.6012747771
  C         2.4334852161        7.9133414077        3.1208882789
  N         2.4215477705        8.3072183922        1.6697871231
  H         2.4794586251        9.3485382756        1.5228090345
  H         1.5858687050        7.9627304397        1.1750585204
  H         3.2509887992        7.9085513440        1.1880992206
  H         1.5755589524        8.3702665300        3.6155794851
  H         3.3518695015        8.2748881422        3.5835844166
  H         2.3751586235        6.8059852050        3.1646635602
 Pb         5.1619850742        5.3278444343       -0.2555658636
 Br         7.9348605660        5.3396059911       -0.2987913465
 Br         5.1997446754        8.1356061337       -0.0059925651
 Br         5.2664543979        5.2099750903        2.6209431635
  C         7.8042346701        7.9377440811        3.1941490131
  N         7.8318661975        8.2582509650        1.7204342235
  H         7.6986031986        9.2888294633        1.5286806689
  H         7.0458698499        7.7874111945        1.2332702309
  H         8.7003596074        7.9483418838        1.2604178402
  H         7.0695898335        8.5896836542        3.6751869266
  H         8.7822986335        8.1277651096        3.6248767009
  H         7.4996714109        6.8726085320        3.3247891034
 Pb        -0.1963558756       -0.2236055013        5.5025648554
 Br         2.5314046702       -0.3558509162        5.3490346285
 Br        -0.0987432926        2.4512049685        5.3516130422
 Br        -0.2700793280       -0.2376885492        8.2638428241
  C         2.5056213063        2.4448141654        8.6529526313
  N         2.4713945078        2.9688989886        7.2441111679
  H         2.4555697174        4.0124392177        7.1796322823
  H         1.6415296454        2.6265042282        6.7231042480
  H         3.3165020205        2.6667368657        6.7205449072
  H         1.5937630638        2.7563398172        9.1619036614
  H         3.3618641498        2.8917927872        9.1633937657
  H         2.5904733489        1.3373012147        8.6190250320
 Pb         5.2587262118       -0.3234839014        5.4440778415
 Br         8.0602834559       -0.2115348506        5.4113918535
 Br         5.2535938497        2.4921514575        5.6066869023
 Br         5.2271486255       -0.4759543448        8.1982422941
  C         7.8078210729        2.3920747872        8.7050617924
  N         7.9377230058        2.8152481733        7.2655693179
  H         7.7726735271        3.8487300082        7.1287213691
  H         7.1933982112        2.3633886709        6.6939329846
  H         8.8413162438        2.5935029166        6.8372349950
  H         7.0509108703        3.0441855276        9.1648751384
  H         8.7584092369        2.5315478875        9.2085013334
  H         7.4647264936        1.3331314675        8.7460440072
 Pb        -0.2995182090        5.2129585172        5.4439467257
 Br         2.4898622880        5.3945715189        5.1830615616
 Br        -0.5280473692        8.0500311925        5.4597039185
 Br        -0.2625674214        5.2983238511        8.1645953495
  C         2.4622435888        7.6490068994        8.5664265567
  N         2.4571998759        8.2465210776        7.1822785062
  H         2.4327805718        9.2948909843        7.1509061421
  H         1.6327627448        7.9277235169        6.6472866869
  H         3.2968852116        7.9547342878        6.6497916154
  H         1.5713669893        7.9738880625        9.1037995111
  H         3.3673174320        7.9501114131        9.0915783922
  H         2.4407664727        6.5493663753        8.4275238132
 Pb         5.1510006020        5.3029502967        5.4467914726
 Br         8.0237871058        5.3149599737        5.4745443962
 Br         5.1888641701        8.0753574407        5.1210127036
 Br         5.1401285074        5.4762217879        8.1170709037
  C         7.7906109315        7.6990898661        8.6311628488
  N         7.8047548925        8.2837134605        7.2405869793
  H         7.6088197606        9.3182052217        7.1948330152
  H         7.0518103244        7.8457126362        6.6772776348
  H         8.6910685623        8.0997439123        6.7425357058
  H         6.9914436910        8.1715455535        9.2116039355
  H         8.7564758277        7.8691018093        9.1001906982
  H         7.6030922950        6.6099195616        8.5356960945
      96
 i =       44, E =      -805.4267750382
 Pb        -0.2426293844       -0.1637935158       -0.1588123612
 Br         2.5346020401       -0.1888187722       -0.1719993571
 Br        -0.1672793858        2.6471051280       -0.0172402273
 Br        -0.2518207802       -0.2617153706        2.6690682463
  C         2.5555724044        2.5839063402        3.2078444260
  N         2.5871397052        2.8527567251        1.7336627729
  H         2.6034861694        3.8662124039        1.5133091765
  H         1.7471410180        2.5013388557        1.2652894653
  H         3.3904743822        2.4559287441        1.2510182459
  H         1.6715863482        3.0450806792        3.6146780130
  H         3.4293161672        3.0343691183        3.6461163252
  H         2.5472172178        1.5071276181        3.3434770582
 Pb         5.2429728904       -0.2814850579       -0.2083004265
 Br         7.9194070980       -0.1915076053       -0.1549911252
 Br         5.2193827803        2.4104552654       -0.4248049924
 Br         5.2624648901       -0.0453123534        2.6567216631
  C         7.7729206901        2.6030600557        3.2660365209
  N         7.8179097305        2.7931503073        1.7738709159
  H         7.7498296025        3.7930874737        1.4936806985
  H         7.0573925207        2.3219256061        1.2839969982
  H         8.6851915605        2.4586776069        1.3560193006
  H         6.9951672442        3.2346956177        3.6556173932
  H         8.7154848980        2.9092490054        3.6849736296
  H         7.5377002896        1.5648007463        3.4602405967
 Pb        -0.3904847097        5.3709707455       -0.2095720898
 Br         2.4632513393        5.4417987536       -0.1798037845
 Br        -0.4062343020        8.1683567116       -0.2100811999
 Br        -0.3649259682        5.3852559355        2.6604400456
  C         2.4157035492        7.8928410900        3.1121746591
  N         2.4232050897        8.2685875004        1.6674589291
  H         2.4664558034        9.2887191711        1.5267754951
  H         1.5877790142        7.9265138351        1.1919779295
  H         3.2421977428        7.8729881842        1.1909850270
  H         1.5779182089        8.3374686108        3.6168340958
  H         3.3320505027        8.2411856426        3.5621723967
  H         2.3718481789        6.8057497223        3.1692473182
 Pb         5.2223040130        5.4674241795       -0.2625520716
 Br         7.9901815701        5.3033868749       -0.2571500805
 Br         5.1898446934        8.1374289482        0.0392205373
 Br         5.2552171377        5.1367842154        2.5465030000
  C         7.7990756504        7.9152627671        3.1951916201
  N         7.8221664313        8.2142742337        1.7261183436
  H         7.7139979830        9.2230481689        1.5348459070
  H         7.0511503038        7.7514493202        1.2366962674
  H         8.6843167929        7.9130465070        1.2712073495
  H         7.0762228321        8.5552861359        3.6631487195
  H         8.7743541689        8.0891448660        3.6185095648
  H         7.5054794702        6.8750410348        3.3280830158
 Pb        -0.3564529931       -0.3839723349        5.4825557948
 Br         2.5259324340       -0.3151278224        5.3811380080
 Br        -0.0504418845        2.5317337389        5.3558730352
 Br        -0.2359751399       -0.2069362953        8.2134900745
  C         2.4973587436        2.4501026269        8.6481480088
  N         2.4819061642        2.9483787567        7.2413578319
  H         2.4477045078        3.9727396223        7.1894595571
  H         1.6489172476        2.6174126035        6.7421600681
  H         3.3183164293        2.6536802799        6.7270215128
  H         1.5992047362        2.7395997119        9.1654804913
  H         3.3426808299        2.8827670573        9.1544803446
  H         2.5949880610        1.3626187893        8.6252804164
 Pb         5.3736284180       -0.4184972656        5.3834541168
 Br         8.0731387020       -0.1767458260        5.4446696901
 Br         5.2329412153        2.4290003779        5.6596371909
 Br         5.2110690790       -0.4760949794        8.2028954669
  C         7.8033331061        2.3949363445        8.7011590941
  N         7.9361573946        2.7934988851        7.2649848573
  H         7.7875109574        3.8070226721        7.1368583454
  H         7.1975965388        2.3466243515        6.7077262721
  H         8.8380696177        2.5738591637        6.8523657445
  H         7.0634921672        3.0219362687        9.1618863532
  H         8.7476003596        2.5080262614        9.2082947594
  H         7.4716725511        1.3598024019        8.7566623952
 Pb        -0.3222432980        5.2441237215        5.3138815330
 Br         2.4678413545        5.3692811168        5.2098487217
 Br        -0.4937463123        8.0052281682        5.4967051093
 Br        -0.2351848860        5.2540793917        8.2206104121
  C         2.4570000026        7.6244588982        8.5526584660
  N         2.4611233577        8.2053996435        7.1745849942
  H         2.4255975612        9.2341294176        7.1706221994
  H         1.6339430483        7.8871284670        6.6632682665
  H         3.2990242499        7.9150927453        6.6605653674
  H         1.5833307762        7.9278945552        9.1053567093
  H         3.3493269499        7.9047171898        9.0881600003
  H         2.4399575127        6.5433832724        8.4404888105
 Pb         5.2760186881        5.3692729947        5.3528175578
 Br         7.9122816586        5.2718553131        5.5173128792
 Br         5.1800629303        8.0795667141        5.1434683752
 Br         5.1216125865        5.4421576323        8.1870522349
  C         7.7941823846        7.6759477340        8.6229051669
  N         7.7738154731        8.2463269279        7.2388182198
  H         7.6226582722        9.2583696024        7.2074128399
  H         7.0378095887        7.8080061549        6.6756782290
  H         8.6737497291        8.0726812207        6.7683610044
  H         7.0067674332        8.1302534257        9.2045264371
  H         8.7442488627        7.8230114850        9.1067108194
  H         7.6000755251        6.6060627737        8.5474600387
      96
 i =       45, E =      -805.5245509998
 Pb        -0.2650077937       -0.2140463412       -0.0476251225
 Br         2.5153372962       -0.1896702043       -0.1773747864
 Br        -0.1710828676        2.5851399300       -0.0175101847
 Br        -0.2692753252       -0.2619459963        2.6604433182
  C         2.6188139169        2.5813315650        3.2086807722
  N         2.6471107077        2.8513062322        1.7330337697
  H         2.6661441359        3.8582645294        1.5216495263
  H         1.7762603682        2.4818461761        1.2796401130
  H         3.4828997687        2.4368717745        1.2669573496
  H         1.7074160576        3.0471908310        3.6123407225
  H         3.5149152482        3.0329422038        3.6500031142
  H         2.6046054563        1.5070737427        3.3662016544
 Pb         5.3520408671       -0.2655619012       -0.1739354710
 Br         8.2156555731       -0.1829871572       -0.1561791399
 Br         5.3285579886        2.5528375492       -0.4427892414
 Br         5.3741949742       -0.0516786874        2.6154893992
  C         7.9453557949        2.6032175233        3.2622180955
  N         7.9880865748        2.7891368849        1.7657993475
  H         7.9299106613        3.7816619313        1.5070644998
  H         7.1957758758        2.2995269922        1.2964214826
  H         8.8986642825        2.4363502362        1.3767209924
  H         7.1498889170        3.2310443170        3.6563030399
  H         8.9166298467        2.9048492523        3.6880316415
  H         7.7108261566        1.5672953568        3.4833092948
 Pb        -0.3498279251        5.4223570230       -0.1897846048
 Br         2.4787419224        5.4414842020       -0.1844966839
 Br        -0.4092775764        8.1823549427       -0.2291654041
 Br        -0.3935214790        5.3692360140        2.6244339394
  C         2.4619559673        7.8707738995        3.1147936257
  N         2.4732342751        8.2516134958        1.6708406900
  H         2.5160411995        9.2660050518        1.5312868375
  H         1.6067831800        7.8971739906        1.2062243499
  H         3.3204841430        7.8425628669        1.2055403633
  H         1.6040904644        8.3285493030        3.6220676901
  H         3.4090101723        8.2273855641        3.5582338041
  H         2.4233907823        6.7876579966        3.1897850978
 Pb         5.3771561744        5.2868107937       -0.1789034446
 Br         8.1345570619        5.2896181398       -0.2566078491
 Br         5.2976830843        8.0872262264        0.0516386043
 Br         5.3709694275        5.1378067402        2.5932489892
  C         7.9753563516        7.8904987797        3.1990183888
  N         7.9926451419        8.1954779938        1.7316579341
  H         7.8969884456        9.1975924367        1.5422863773
  H         7.1990729629        7.7120732475        1.2508497146
  H         8.8920880253        7.8840944298        1.2912813071
  H         7.2387624102        8.5564184850        3.6624482985
  H         8.9817591041        8.0675927742        3.6199021557
  H         7.6739987015        6.8561086985        3.3482438936
 Pb        -0.2366878395       -0.4093476716        5.4287240022
 Br         2.6277985944       -0.3292056920        5.4016199559
 Br        -0.0521127687        2.4357743444        5.3563318064
 Br        -0.2327919540       -0.1892480628        8.2567491957
  C         2.5548882949        2.4449909749        8.6772181388
  N         2.5351155822        2.9463166277        7.2708894529
  H         2.4999916783        3.9657983512        7.2142648410
  H         1.6782660112        2.6054993264        6.7729394391
  H         3.4023788097        2.6482929225        6.7615533622
  H         1.6231500064        2.7337904830        9.1870942844
  H         3.4248744792        2.8895583449        9.1790742140
  H         2.6589019759        1.3621046573        8.6636708099
 Pb         5.4188398750       -0.3006363329        5.4185415096
 Br         8.1781198472       -0.1616729648        5.4489801303
 Br         5.3580662938        2.4720606230        5.6825522161
 Br         5.3237268545       -0.5049406540        8.2389032533
  C         7.9827525267        2.3896576639        8.7288592582
  N         8.1109354855        2.7819765463        7.2890327583
  H         7.9724470330        3.7902292513        7.1614995022
  H         7.3466996674        2.3329830592        6.7371406552
  H         9.0558538504        2.5620738661        6.8935873351
  H         7.2229336569        3.0264934395        9.1833909578
  H         8.9606389796        2.4929653517        9.2363049647
  H         7.6367715075        1.3603114462        8.7942442445
 Pb        -0.3236958937        5.2954010844        5.4322576505
 Br         2.4751613692        5.3593994679        5.2153125063
 Br        -0.5038446070        8.0158727023        5.5174022296
 Br        -0.2245692610        5.2170709731        8.2006218597
  C         2.5135306333        7.5990224515        8.5787904332
  N         2.5150994610        8.1823681164        7.2011190214
  H         2.4794102307        9.2065963958        7.1949868842
  H         1.6606864979        7.8588999305        6.6923723069
  H         3.3842074570        7.8889018949        6.6952571362
  H         1.6108058829        7.9073148848        9.1281376977
  H         3.4335081276        7.8823604945        9.1136132560
  H         2.4942686510        6.5218426006        8.4780666333
 Pb         5.3326836275        5.2163960403        5.3029738954
 Br         8.2013231468        5.2451361746        5.5320607209
 Br         5.2951543930        7.9990655712        5.1290726842
 Br         5.2206223426        5.4549186159        8.1641323283
  C         7.9634362845        7.6564746592        8.6504639370
  N         7.9389444712        8.2233223527        7.2643266177
  H         7.7954485278        9.2302877093        7.2393535559
  H         7.1803739336        7.7819825879        6.7049789627
  H         8.8798401662        8.0553256633        6.8040519065
  H         7.1568132485        8.1151441901        9.2344589107
  H         8.9539012319        7.7927317989        9.1268517296
  H         7.7712025222        6.5914476835        8.5831389790
      96
 i =       46, E =      -805.4668578074
 Pb        -0.2530088546       -0.1313253559       -0.1253070491
 Br         2.5579167867       -0.2312625161       -0.2150293377
 Br        -0.2021731260        2.6291972599       -0.0543435280
 Br        -0.3054941300       -0.3015785307        2.7587472930
  C         2.6068989235        2.5895535316        3.1984286168
  N         2.6219874597        2.8615577942        1.7134929553
  H         2.6528509565        3.8821925213        1.5004118335
  H         1.7506466038        2.4587749227        1.2668619178
  H         3.4682462617        2.4139707533        1.2655608565
  H         1.7011278068        3.0614978181        3.6193758435
  H         3.4903722286        3.0428689990        3.6727944332
  H         2.5836383813        1.4942571599        3.4036950889
 Pb         5.3307986224       -0.1950208640       -0.1357976198
 Br         8.0995819194       -0.2148507719       -0.1937099094
 Br         5.2960476247        2.5232500166       -0.5001977410
 Br         5.3390378306       -0.0411682903        2.6630870190
  C         7.8852840607        2.6041507651        3.2636841932
  N         7.9366187748        2.7848638816        1.7562932037
  H         7.8584773240        3.7915941342        1.4847846316
  H         7.1351658890        2.2799481735        1.2942135068
  H         8.8395481612        2.4085074212        1.3625457622
  H         7.0898720709        3.2477021107        3.6680139257
  H         8.8525279608        2.9188562614        3.6972239928
  H         7.6326913582        1.5505944504        3.5155900822
 Pb        -0.1923359225        5.3610903850       -0.1187515265
 Br         2.4715076372        5.4381052990       -0.2184508474
 Br        -0.4561372971        8.1339348839       -0.2856932894
 Br        -0.4458440486        5.4121995146        2.5629027644
  C         2.4470221000        7.8681538732        3.1298845515
  N         2.4299249398        8.2433233376        1.6710159587
  H         2.4953531917        9.2740933208        1.5052957388
  H         1.5780380858        7.8809546187        1.1826989427
  H         3.2821325834        7.8310115866        1.2036510743
  H         1.5785970605        8.3433826408        3.6233782981
  H         3.3898621981        8.2422372020        3.5783246739
  H         2.3932890582        6.7695128193        3.2021724144
 Pb         5.1877164436        5.2828951484       -0.2300302601
 Br         8.0793845076        5.2840372803       -0.3121948847
 Br         5.2623677623        8.0775615322        0.0438157431
 Br         5.3500050230        5.1280898690        2.5710831377
  C         7.9189384942        7.8885155815        3.2068537467
  N         7.9470125422        8.1833513605        1.7237514577
  H         7.8241251049        9.2038497075        1.5156852626
  H         7.1416529206        7.6971039059        1.2509306700
  H         8.8414957097        7.8581732786        1.2785700133
  H         7.1868610932        8.5779653070        3.6735090560
  H         8.9225483322        8.0747423135        3.6327226390
  H         7.5907267177        6.8398781606        3.3715205667
 Pb        -0.1051990625       -0.2063205139        5.5042190455
 Br         2.5386331940       -0.3810686600        5.3731676153
 Br        -0.0873409742        2.4009064439        5.3261608731
 Br        -0.2642416251       -0.2100614327        8.2752285572
  C         2.5404505263        2.4398569500        8.6986262402
  N         2.4992230987        2.9530982265        7.2824101728
  H         2.4808569296        3.9876593703        7.2006364727
  H         1.6596185908        2.5930964368        6.7568042142
  H         3.3696442356        2.6482144947        6.7669539147
  H         1.5979484888        2.7444007662        9.1956611999
  H         3.4053080872        2.9145922058        9.2048307422
  H         2.6488887661        1.3415645956        8.6837273383
 Pb         5.2739201011       -0.3051865035        5.4443607266
 Br         8.2147870389       -0.1993533763        5.4146468728
 Br         5.3270840305        2.4427991812        5.6661985609
 Br         5.2946684574       -0.5434504669        8.2252927840
  C         7.9297038050        2.3731026743        8.7549420448
  N         8.0603901043        2.7745234348        7.3054834821
  H         7.9047629037        3.7991249769        7.1476075211
  H         7.3003950040        2.3163602399        6.7370165129
  H         8.9907470906        2.5429568544        6.8882096741
  H         7.1688692492        3.0596333821        9.1962022554
  H         8.9054724294        2.4998398158        9.2549122584
  H         7.5496491701        1.3315405492        8.8160301070
 Pb        -0.1966997236        5.1225021689        5.4766380277
 Br         2.5388406495        5.3606714274        5.1735492234
 Br        -0.5535301862        8.0208220283        5.5072025854
 Br        -0.2519735536        5.2247756695        8.2517176789
  C         2.4958937283        7.5784377951        8.6082653070
  N         2.4900799386        8.1678028825        7.2173482039
  H         2.4587638592        9.2086585056        7.1768113087
  H         1.6504048674        7.8419926843        6.6799186238
  H         3.3536902940        7.8811300562        6.6888610015
  H         1.5817096381        7.9101859658        9.1379213863
  H         3.4196406191        7.8884248386        9.1318255091
  H         2.4701180068        6.4860849905        8.4805443523
 Pb         5.2311978985        5.2445340507        5.4925889315
 Br         8.0167146237        5.2435129482        5.4978981193
 Br         5.2720200522        8.0167188875        5.0617468545
 Br         5.2005819158        5.4700104316        8.1650851237
  C         7.8918907474        7.6394104678        8.6753221172
  N         7.8987224128        8.2151642007        7.2770098849
  H         7.7051102458        9.2417938364        7.2300027103
  H         7.1306206916        7.7773678001        6.7135097027
  H         8.8125474930        8.0366293375        6.7825846004
  H         7.0888888183        8.1277229423        9.2621052915
  H         8.8936680696        7.7932867773        9.1284947841
  H         7.6938723618        6.5604326207        8.5885225270
      96
 i =       47, E =      -805.5530864641
 Pb        -0.2573062224       -0.1608454129       -0.1314818982
 Br         2.4740963065       -0.2175582310       -0.2084534530
 Br        -0.1701382045        2.6256234619       -0.0290819242
 Br        -0.2902548769       -0.3060490170        2.6515554119
  C         2.5714353862        2.5989137272        3.2024732058
  N         2.5892345040        2.8534606773        1.7159427585
  H         2.6176457168        3.8743801407        1.4892283237
  H         1.7401867372        2.4635277478        1.2609699086
  H         3.4130083269        2.4213713577        1.2585597634
  H         1.6832848473        3.0762077232        3.6132323315
  H         3.4418222147        3.0531365126        3.6639738982
  H         2.5486605876        1.5073713639        3.3949812326
 Pb         5.2563873614       -0.2344851820       -0.1294486997
 Br         8.0366310395       -0.2118105839       -0.1934078437
 Br         5.2252969620        2.5094561680       -0.5096050792
 Br         5.2665794711       -0.0175642653        2.6302003367
  C         7.7803604011        2.6094076815        3.2697345810
  N         7.8308304508        2.7771599866        1.7646918065
  H         7.7533885036        3.7846690997        1.4658630043
  H         7.0513328903        2.2854031366        1.2917894311
  H         8.7033527479        2.4079823066        1.3551888168
  H         6.9970780394        3.2576511145        3.6595899501
  H         8.7289661382        2.9340172890        3.6918275513
  H         7.5322000112        1.5598690485        3.5095014928
 Pb        -0.2916801693        5.3938416593       -0.1673852435
 Br         2.4830902049        5.4544760402       -0.2086566823
 Br        -0.4540680794        8.1621417092       -0.2861122261
 Br        -0.4282274696        5.4305998404        2.6924016737
  C         2.4078794489        7.8976536811        3.1264185346
  N         2.3929918314        8.2568867647        1.6667781269
  H         2.4543709606        9.2875193452        1.4965690244
  H         1.5591521410        7.8997127008        1.1795066192
  H         3.2264143325        7.8491393420        1.1981488467
  H         1.5584421000        8.3665848830        3.6206099076
  H         3.3326705557        8.2680714936        3.5708692314
  H         2.3534472322        6.7989470905        3.1988341868
 Pb         5.1991168823        5.3126150519       -0.2365023963
 Br         7.9441219921        5.2903464886       -0.3055406880
 Br         5.1853621564        8.1224470675        0.0623488711
 Br         5.2737741955        5.1190589092        2.5738123533
  C         7.8158339885        7.9177050585        3.2060633218
  N         7.8459946168        8.1939482728        1.7210046782
  H         7.7236559102        9.2140670762        1.5067892596
  H         7.0578876469        7.7149128691        1.2462591079
  H         8.7156988821        7.8708690979        1.2700965025
  H         7.0986758717        8.6002801954        3.6672688403
  H         8.7984159843        8.0968629282        3.6311898199
  H         7.4850704936        6.8720689109        3.3712093872
 Pb        -0.2007405590       -0.3308991798        5.5437357700
 Br         2.5484831406       -0.3729437072        5.3658781075
 Br        -0.0618372939        2.5162451169        5.3109731804
 Br        -0.2584688019       -0.1981035155        8.2759391652
  C         2.5015200497        2.4551860949        8.6854340448
  N         2.4695923774        2.9539008840        7.2666528766
  H         2.4432549775        3.9896797512        7.1892964663
  H         1.6443582745        2.5974437897        6.7488772397
  H         3.3222599163        2.6531324479        6.7535252214
  H         1.5815890129        2.7515845577        9.1883439819
  H         3.3457574714        2.9283322023        9.1915211062
  H         2.6190920560        1.3565139782        8.6738056245
 Pb         5.3219093476       -0.3437251409        5.4372163538
 Br         8.0344089863       -0.1914606259        5.4143125058
 Br         5.2390559359        2.4861755368        5.6954216627
 Br         5.2213408466       -0.5560295396        8.1907924053
  C         7.8231768690        2.3836525860        8.7431102433
  N         7.9629006111        2.7745037314        7.2944937299
  H         7.8052272649        3.7993729165        7.1348783761
  H         7.2169475122        2.3156541376        6.7312210762
  H         8.8663524443        2.5370753893        6.8745071288
  H         7.0843490758        3.0658191490        9.1873430718
  H         8.7775819967        2.5028325725        9.2443637264
  H         7.4468705802        1.3453278476        8.8097000575
 Pb        -0.2810887494        5.2207737826        5.4013448438
 Br         2.4564995759        5.3720214225        5.1658145922
 Br        -0.5294177313        7.9697087830        5.5232245387
 Br        -0.2400804169        5.2259078659        8.1769694040
  C         2.4602760243        7.5985519271        8.5931353999
  N         2.4574140914        8.1806122808        7.2021767923
  H         2.4213567488        9.2219408012        7.1702472468
  H         1.6335997156        7.8529536456        6.6699021389
  H         3.3035194575        7.8958121198        6.6769713647
  H         1.5682898728        7.9261491150        9.1269649823
  H         3.3629233227        7.9039774409        9.1200837626
  H         2.4361541656        6.5049934734        8.4687079382
 Pb         5.1867334827        5.2807533476        5.4310522742
 Br         8.0040304030        5.2478644016        5.5057403657
 Br         5.1991999913        8.0028892184        5.0560307318
 Br         5.1231834204        5.4910925989        8.1690569898
  C         7.7883845512        7.6598426890        8.6599028023
  N         7.7898820139        8.2344587521        7.2636197561
  H         7.5992271491        9.2611809615        7.2176462665
  H         7.0383343459        7.7942499453        6.7025920450
  H         8.6822498150        8.0518622498        6.7700664614
  H         7.0051964927        8.1464821059        9.2496561577
  H         8.7635100464        7.8120334656        9.1185263058
  H         7.5835115890        6.5803389102        8.5787845633
      96
 i =       48, E =      -805.4180132087
 Pb        -0.2784271450       -0.2205577811       -0.0889908111
 Br         2.5469842834       -0.1804494143       -0.1665472243
 Br        -0.1250737000        2.5538207194        0.0311171246
 Br        -0.2567404782       -0.3058965520        2.6920735573
  C         2.5897540963        2.6053419101        3.2143692005
  N         2.6238682655        2.8331328970        1.7293568519
  H         2.6379668787        3.8407047492        1.4919572449
  H         1.7717916447        2.4668794005        1.2767510496
  H         3.4399679900        2.4244381123        1.2630833296
  H         1.6972263996        3.0908371341        3.5990048479
  H         3.4760058364        3.0606004655        3.6410170823
  H         2.5683001678        1.5347992830        3.3813544258
 Pb         5.2896329812       -0.2766343916       -0.2328137945
 Br         8.0321788116       -0.1792129705       -0.1584270140
 Br         5.2583671602        2.5763523683       -0.5013511916
 Br         5.3075767380        0.0107888492        2.6316278102
  C         7.8408933557        2.6201766850        3.2698462102
  N         7.8822976549        2.7659358669        1.7698957241
  H         7.8313643502        3.7578171715        1.4733628558
  H         7.1057748961        2.2803146582        1.3026114299
  H         8.7628796563        2.4006038661        1.3750498415
  H         7.0559915896        3.2570000479        3.6442012031
  H         8.7940378153        2.9400780937        3.6810918805
  H         7.6098646532        1.5894883616        3.5029958602
 Pb        -0.4373021876        5.4394237204       -0.1903965485
 Br         2.4214056556        5.4685372199       -0.1655847123
 Br        -0.4360835907        8.2423523699       -0.2804909275
 Br        -0.4099629460        5.4338020575        2.5218163527
  C         2.4057655669        7.9213015655        3.1146816993
  N         2.4142078903        8.2665577751        1.6635005846
  H         2.4576543519        9.2819271526        1.5047412018
  H         1.5668218599        7.9047048204        1.2042175376
  H         3.2475018066        7.8527757575        1.2061276967
  H         1.5695382132        8.3829023214        3.6209905233
  H         3.3389822534        8.2833560344        3.5438461087
  H         2.3679667460        6.8352865683        3.2080794142
 Pb         5.3633551039        5.3067892062       -0.1723107442
 Br         8.0945300091        5.2813857675       -0.2671217633
 Br         5.2212169341        8.0619656750        0.1118952738
 Br         5.3039925292        5.0922179052        2.5706256353
  C         7.8806190969        7.9386680254        3.2055506444
  N         7.9055777478        8.1950440058        1.7267683699
  H         7.8076528570        9.1987836581        1.5153790610
  H         7.1229651500        7.7131891703        1.2554267636
  H         8.7804085756        7.8726352074        1.2863266984
  H         7.1680190887        8.6173142313        3.6491192801
  H         8.8706614235        8.1033140661        3.6231895705
  H         7.5577765628        6.9120256032        3.3768253388
 Pb        -0.3589552298       -0.4499020724        5.3549361557
 Br         2.5829808757       -0.3412006768        5.4184055655
 Br        -0.0072019179        2.3436904891        5.3220996847
 Br        -0.2325622617       -0.1630282026        8.2426388651
  C         2.5137924744        2.4774802151        8.6838109609
  N         2.4970860416        2.9500925562        7.2669893615
  H         2.4540207293        3.9737987671        7.2037110306
  H         1.6604039434        2.5974444271        6.7747387027
  H         3.3551715147        2.6552943164        6.7687907447
  H         1.5962464328        2.7512865578        9.1931925699
  H         3.3551976316        2.9418168865        9.1833315660
  H         2.6500585928        1.3915745246        8.6873389791
 Pb         5.3660356679       -0.3449819003        5.3604626196
 Br         8.1950347067       -0.1585492263        5.4582396066
 Br         5.2713117037        2.4386065207        5.7686304357
 Br         5.2580639904       -0.5748861062        8.2389641268
  C         7.8863118323        2.4070146132        8.7396040582
  N         8.0356541234        2.7673747020        7.2925864792
  H         7.8902638924        3.7782605228        7.1508786956
  H         7.2795401845        2.3109719730        6.7555188384
  H         8.9528474102        2.5250153775        6.8990351602
  H         7.1581665843        3.0559638705        9.1874492638
  H         8.8472433646        2.4872037735        9.2486438275
  H         7.5185808681        1.3860548400        8.8242968064
 Pb        -0.3593248529        5.3572463818        5.4274159473
 Br         2.4742043676        5.3822100398        5.2076950723
 Br        -0.4998454017        8.1230758769        5.5855058483
 Br        -0.2029404701        5.1985758828        8.2378701870
  C         2.4759552701        7.6157123987        8.5819375123
  N         2.4823196296        8.1842382654        7.1981108137
  H         2.4334985438        9.2127204273        7.1958234837
  H         1.6459234021        7.8522871090        6.6925521890
  H         3.3383798570        7.8950388243        6.6985668474
  H         1.5916384443        7.9261166882        9.1294244480
  H         3.3763907841        7.9008610816        9.1181440537
  H         2.4565501916        6.5327132333        8.4897634106
 Pb         5.3253850431        5.2431312045        5.2607967280
 Br         8.0306125102        5.2352361090        5.5677200266
 Br         5.2450966203        8.0686884005        5.0666889191
 Br         5.1394560320        5.5091341249        8.1529776089
  C         7.8547783040        7.6823810918        8.6523628582
  N         7.8239426055        8.2427457691        7.2618959766
  H         7.6777216324        9.2529668718        7.2399806047
  H         7.0781995688        7.7950703774        6.7099959612
  H         8.7451911138        8.0709357107        6.8025731936
  H         7.0773715551        8.1518913828        9.2460431681
  H         8.8281803985        7.8071619882        9.1235225300
  H         7.6440058139        6.6147298117        8.5957883623
      96
 i =       49, E =      -805.5834873382
 Pb        -0.2767309243       -0.1772790385       -0.0998833599
 Br         2.5343107545       -0.1975615882       -0.1803478218
 Br        -0.1469952224        2.6106377345        0.0197785843
 Br        -0.2758342911       -0.3183663748        2.6609268487
  C         2.6161815312        2.5954704947        3.2060219040
  N         2.6498647513        2.8281450056        1.7232538403
  H         2.6633954516        3.8333179571        1.4878911951
  H         1.7805300903        2.4448137468        1.2811705440
  H         3.4814274959        2.3993445630        1.2680310560
  H         1.7121946759        3.0815461183        3.5957956417
  H         3.5100384442        3.0488050155        3.6445971222
  H         2.5890903776        1.5232579861        3.3963729548
 Pb         5.3383889161       -0.2539348158       -0.1834562680
 Br         8.1457188466       -0.1841712262       -0.1663443781
 Br         5.3037575667        2.5140760901       -0.5247201627
 Br         5.3498922713        0.0156550228        2.6102200098
  C         7.9045732226        2.6102886101        3.2620193646
  N         7.9467362386        2.7582402251        1.7624742131
  H         7.8945097175        3.7466258214        1.4758393661
  H         7.1529845430        2.2589586110        1.3073138055
  H         8.8453343809        2.3756720050        1.3801074493
  H         7.1097835771        3.2442921631        3.6434387549
  H         8.8708538729        2.9292229914        3.6789662802
  H         7.6690327147        1.5784756139        3.5157693059
 Pb        -0.2858334300        5.3715784428       -0.2150305483
 Br         2.4850946528        5.4397285195       -0.1687434272
 Br        -0.4537856859        8.1390347106       -0.3089108883
 Br        -0.4359730164        5.4273596781        2.6112615311
  C         2.4263174701        7.8796255962        3.1184936675
  N         2.4277224016        8.2249602076        1.6667360541
  H         2.4754562618        9.2390691430        1.4988897991
  H         1.5705386029        7.8589408286        1.2030688942
  H         3.2745014105        7.8077793765        1.2101837845
  H         1.5741142924        8.3507892073        3.6169873693
  H         3.3724448694        8.2515094650        3.5451084332
  H         2.3835981353        6.7952296135        3.2137187956
 Pb         5.2865534002        5.3006249802       -0.2340303626
 Br         8.0898465690        5.2426201554       -0.2854975129
 Br         5.2687139675        8.0490492525        0.1152459176
 Br         5.3582288054        5.0558275398        2.5733516809
  C         7.9458222236        7.8953658724        3.2056753165
  N         7.9728377193        8.1518421647        1.7272074800
  H         7.8720801681        9.1547877821        1.5097234093
  H         7.1747129729        7.6664236426        1.2612226743
  H         8.8631188941        7.8232801980        1.2912796949
  H         7.2270356301        8.5905605320        3.6465673913
  H         8.9519125074        8.0652537567        3.6202641553
  H         7.6161464225        6.8710793342        3.3839186738
 Pb        -0.2054167970       -0.3250995559        5.4318894324
 Br         2.5970273083       -0.3634002112        5.3946466858
 Br        -0.0238072582        2.4299524677        5.2972809551
 Br        -0.2480190500       -0.1645197041        8.2560968619
  C         2.5391314484        2.4634706008        8.6897566916
  N         2.5133088575        2.9429325433        7.2747973739
  H         2.4732717829        3.9644480575        7.1993671406
  H         1.6707336192        2.5820298856        6.7726073956
  H         3.3845246667        2.6433668232        6.7749630716
  H         1.5996787950        2.7411955990        9.1883182600
  H         3.3908258208        2.9419119865        9.1870499925
  H         2.6762443656        1.3795171574        8.6950705143
 Pb         5.3727883223       -0.3344664082        5.4225945216
 Br         8.1786837058       -0.1470603338        5.4399013387
 Br         5.3222778729        2.4268488977        5.7508441855
 Br         5.2999206885       -0.5856790667        8.2133437398
  C         7.9555136472        2.3888776137        8.7466449459
  N         8.1015327383        2.7523449094        7.2999424139
  H         7.9594559870        3.7615968948        7.1478368660
  H         7.3369817812        2.2930411889        6.7571037350
  H         9.0349518762        2.5094472462        6.9056326494
  H         7.2154237677        3.0593231352        9.1833228146
  H         8.9322995254        2.4745045926        9.2512062786
  H         7.5717561103        1.3704869947        8.8291502712
 Pb        -0.2931605330        5.2037830699        5.4213509949
 Br         2.5032461181        5.3577092608        5.1852270210
 Br        -0.5252282199        7.9543292101        5.5869887655
 Br        -0.2067308034        5.1773002066        8.2382873335
  C         2.4978082595        7.5696663085        8.5907150323
  N         2.5043424892        8.1388886276        7.2062505709
  H         2.4544258222        9.1664994684        7.1883990969
  H         1.6601723899        7.8039392134        6.6930525088
  H         3.3717515314        7.8534269229        6.6996027894
  H         1.5943376208        7.8898932510        9.1272046185
  H         3.4142906149        7.8649242385        9.1197245181
  H         2.4754539549        6.4883656216        8.4929250098
 Pb         5.2993552127        5.2330565989        5.3565956629
 Br         8.1010493624        5.2159513820        5.5513268907
 Br         5.2954869620        8.0027117240        5.0233773679
 Br         5.1896260624        5.4823976477        8.1737325738
  C         7.9133112522        7.6386923320        8.6612250603
  N         7.8874369068        8.1977249057        7.2695580033
  H         7.7321877029        9.2080514212        7.2384035702
  H         7.1293826327        7.7549631132        6.7134654329
  H         8.8183218369        8.0264532461        6.8029430259
  H         7.1252674613        8.1195475828        9.2512388659
  H         8.9114817895        7.7655453816        9.1168923653
  H         7.7023521190        6.5734515728        8.5975537186
      96
 i =       50, E =      -805.4932276165
 Pb        -0.2351013262       -0.1355946526       -0.1482376138
 Br         2.5046058870       -0.2349864366       -0.2161875028
 Br        -0.1525835297        2.6081769276        0.0068182458
 Br        -0.2952978898       -0.3509705923        2.7031815515
  C         2.5817059375        2.6103289445        3.1919225767
  N         2.6035550324        2.8360060593        1.7006860411
  H         2.6292277926        3.8560572440        1.4601273775
  H         1.7477591594        2.4267543339        1.2602532153
  H         3.4329787363        2.3855227468        1.2586771390
  H         1.6945449717        3.1052141407        3.5931776888
  H         3.4544985396        3.0645836902        3.6564266729
  H         2.5425491160        1.5182095188        3.4207691432
 Pb         5.2319573173       -0.2356181121       -0.1623952916
 Br         7.9990072482       -0.2184258657       -0.2089420575
 Br         5.2253226540        2.4910740590       -0.5951211091
 Br         5.2757317410        0.0412425660        2.6659284106
  C         7.7771415200        2.6148076912        3.2665120369
  N         7.8262983477        2.7533940140        1.7588795314
  H         7.7581096585        3.7581542726        1.4341319245
  H         7.0390437685        2.2525295371        1.2994225082
  H         8.6985605870        2.3612787750        1.3583153708
  H         6.9887790544        3.2716262992        3.6462380571
  H         8.7292084147        2.9527215650        3.6806352254
  H         7.5285700478        1.5669481142        3.5337556313
 Pb        -0.3229455963        5.4077789709       -0.0390302638
 Br         2.4610719892        5.4560091255       -0.2038868782
 Br        -0.4912805639        8.1408843885       -0.3779073322
 Br        -0.4487032965        5.4650142291        2.6795496386
  C         2.3868208191        7.9056231851        3.1260674038
  N         2.3644228425        8.2364756955        1.6596598551
  H         2.4298037994        9.2680406131        1.4647267566
  H         1.5300426010        7.8662649648        1.1761758078
  H         3.2038675368        7.8206307785        1.2001988504
  H         1.5356110006        8.3878836034        3.6128784368
  H         3.3173297696        8.2891743726        3.5570139241
  H         2.3306030013        6.8048469247        3.2190367360
 Pb         5.1807896950        5.2422467724       -0.2143063028
 Br         8.0044953835        5.2489827622       -0.3470272342
 Br         5.1875472002        8.1583136693        0.1137562552
 Br         5.2870380984        5.0547564817        2.5601436980
  C         7.8276444066        7.9197426192        3.2055577281
  N         7.8578741937        8.1584683962        1.7124878713
  H         7.7384650719        9.1787738765        1.4767211644
  H         7.0625152295        7.6702419595        1.2512929636
  H         8.7309724853        7.8185825103        1.2708058129
  H         7.1209762706        8.6356809472        3.6455489420
  H         8.8144615126        8.0961004818        3.6297344082
  H         7.4690055781        6.8813016530        3.3999058601
 Pb        -0.2109543658       -0.3344094817        5.5690690914
 Br         2.5284034275       -0.4036425809        5.3527040785
 Br        -0.0294027455        2.4566210790        5.2311563723
 Br        -0.2627515526       -0.1611981742        8.1798441581
  C         2.4980983707        2.4721675419        8.6863764100
  N         2.4593426169        2.9518324342        7.2602037084
  H         2.4285614177        3.9893133696        7.1645713363
  H         1.6395092110        2.5776303796        6.7391455630
  H         3.3232603575        2.6516196102        6.7559736378
  H         1.5646755618        2.7566959568        9.1796979390
  H         3.3328870480        2.9781377978        9.1871638675
  H         2.6458454871        1.3726868013        8.6919011429
 Pb         5.3095405337       -0.3360831820        5.3799927724
 Br         8.0871708004       -0.1822299258        5.3929632459
 Br         5.2341951858        2.5563426584        5.7461437243
 Br         5.2219716647       -0.6376631668        8.2202539725
  C         7.8375588862        2.3763534198        8.7502086145
  N         7.9885489932        2.7479947367        7.2977323267
  H         7.8338218026        3.7742538921        7.1125754214
  H         7.2386530107        2.2832965379        6.7372305662
  H         8.8913066046        2.4963796689        6.8782487787
  H         7.1084597083        3.1015067785        9.1722110231
  H         8.7942250369        2.4876457880        9.2500111089
  H         7.4229601938        1.3476712631        8.8247267993
 Pb        -0.2465389144        5.1910317185        5.4176475215
 Br         2.4421353699        5.3636083817        5.1402852625
 Br        -0.5577620182        8.0154355396        5.5759134676
 Br        -0.2203265430        5.1618943119        8.0521641486
  C         2.4584767352        7.5736631522        8.5928940974
  N         2.4592445361        8.1451385112        7.1964651448
  H         2.4106020900        9.1897945691        7.1524270825
  H         1.6378899504        7.8077224048        6.6588217418
  H         3.3122188197        7.8650609145        6.6741886576
  H         1.5584879808        7.9112288690        9.1162374490
  H         3.3642077946        7.8878781752        9.1175969186
  H         2.4311008759        6.4755617797        8.4760125719
 Pb         5.1803394906        5.2535762001        5.4820055697
 Br         7.9888295644        5.2246125297        5.5126778739
 Br         5.2167772747        7.9186306569        4.9486263198
 Br         5.1141136796        5.5336279201        8.0862706015
  C         7.7762857801        7.6445004734        8.6579540187
  N         7.7685108207        8.2136612410        7.2574591486
  H         7.5775568913        9.2438674904        7.2053749416
  H         7.0153633958        7.7696881163        6.6967938435
  H         8.6666977260        8.0327923874        6.7625184432
  H         7.0043431536        8.1522331471        9.2539714278
  H         8.7660325377        7.7878080722        9.0989737350
  H         7.5567031811        6.5641378501        8.5828144202
      96
 i =       51, E =      -805.5918818644
 Pb        -0.2583171682       -0.1665752924       -0.1444232610
 Br         2.4784605640       -0.2242158647       -0.2105158615
 Br        -0.1346770018        2.6160174965        0.0416956633
 Br        -0.2856467657       -0.3576589541        2.6515041605
  C         2.5828835321        2.6129431835        3.1970309239
  N         2.6082479707        2.8255358722        1.7038903449
  H         2.6308152779        3.8411350548        1.4574331667
  H         1.7549519702        2.4219548856        1.2641299683
  H         3.4339310151        2.3824346980        1.2609888380
  H         1.6974284161        3.1114553650        3.5896645245
  H         3.4564090022        3.0657260734        3.6536408788
  H         2.5417855097        1.5275255289        3.4225972585
 Pb         5.2600109874       -0.2080914961       -0.1494156188
 Br         8.0068548590       -0.2098519009       -0.2049877812
 Br         5.2199261806        2.5319492518       -0.6069337725
 Br         5.2736775646        0.0608569042        2.6256318298
  C         7.7750799752        2.6183848506        3.2691909500
  N         7.8228373623        2.7458836555        1.7611046064
  H         7.7607054075        3.7451954147        1.4335436705
  H         7.0372538169        2.2479526466        1.3048070332
  H         8.6921539720        2.3525325399        1.3636344055
  H         6.9885954492        3.2706427175        3.6445338226
  H         8.7247404551        2.9560208402        3.6805553071
  H         7.5312475953        1.5765440861        3.5381026911
 Pb        -0.3141563768        5.3955597118       -0.1067774198
 Br         2.4573591598        5.4613077048       -0.1819738269
 Br        -0.4932725732        8.1653372412       -0.3854984808
 Br        -0.4481559708        5.4690815529        2.6251781792
  C         2.3788019515        7.9118446769        3.1255172522
  N         2.3605079869        8.2327940646        1.6586541545
  H         2.4215291097        9.2594069840        1.4654427696
  H         1.5257493092        7.8599344598        1.1830986897
  H         3.1978028189        7.8146913408        1.2034642016
  H         1.5331960364        8.3910850857        3.6151208002
  H         3.3074865154        8.2938415860        3.5530017767
  H         2.3259979538        6.8150604239        3.2267940730
 Pb         5.2338819365        5.2546787773       -0.2337684032
 Br         7.9445552316        5.2391545779       -0.3397793747
 Br         5.1789255831        8.0586814293        0.1437731142
 Br         5.2842904091        5.0338320066        2.5675080116
  C         7.8288462290        7.9247987496        3.2082953799
  N         7.8615959795        8.1492973553        1.7135517012
  H         7.7456363132        9.1646111377        1.4757779501
  H         7.0672240900        7.6612593121        1.2560953207
  H         8.7306221185        7.8075384575        1.2743294401
  H         7.1269908621        8.6389524596        3.6428538757
  H         8.8142477840        8.0951516671        3.6310954715
  H         7.4702510261        6.8933082497        3.4078886958
 Pb        -0.2082330379       -0.3312231533        5.4838770403
 Br         2.5342390630       -0.4005718902        5.3683675393
 Br        -0.0134475328        2.4293433527        5.2254805058
 Br        -0.2551160602       -0.1412158978        8.2875866897
  C         2.4951581839        2.4801843421        8.6937591575
  N         2.4576282268        2.9485432036        7.2653942552
  H         2.4242553422        3.9826159266        7.1709381463
  H         1.6394546744        2.5737541580        6.7486337609
  H         3.3216952246        2.6505888399        6.7662924346
  H         1.5638261983        2.7553247489        9.1886335468
  H         3.3239739492        2.9875396396        9.1932656627
  H         2.6519279194        1.3852103470        8.7058797537
 Pb         5.3159335137       -0.3330108914        5.4194931556
 Br         8.0631782358       -0.1740226158        5.4010846605
 Br         5.2334844809        2.4444111625        5.7813753316
 Br         5.2186314369       -0.6560144911        8.1859247254
  C         7.8379388937        2.3828295680        8.7565898126
  N         7.9942723690        2.7416087454        7.3024397360
  H         7.8424747983        3.7636503360        7.1205621112
  H         7.2433058194        2.2766350591        6.7501809120
  H         8.8963064083        2.4859469930        6.8896801803
  H         7.1163508133        3.0984399243        9.1799776513
  H         8.7928684240        2.4793227278        9.2609036147
  H         7.4225215101        1.3609392461        8.8392477730
 Pb        -0.2750772455        5.2237115999        5.3626188794
 Br         2.4734172741        5.3638664023        5.1510308861
 Br        -0.5546258434        7.9920076733        5.6053077114
 Br        -0.2108317260        5.1433226692        8.2091647964
  C         2.4575902553        7.5728682402        8.5978223161
  N         2.4592574580        8.1381107988        7.2010864194
  H         2.4073358562        9.1787669597        7.1623583533
  H         1.6392721078        7.7980788158        6.6679269718
  H         3.3128863337        7.8588729525        6.6854769925
  H         1.5616811740        7.9068506478        9.1235403571
  H         3.3590648065        7.8821291004        9.1261183988
  H         2.4307526434        6.4778006604        8.4900386244
 Pb         5.1877799595        5.2540069840        5.3849082469
 Br         7.9757897044        5.2171255966        5.5371538836
 Br         5.2177471109        8.0063506735        4.9365601963
 Br         5.1058321728        5.5474377903        8.1677312183
  C         7.7728852683        7.6460832972        8.6625546381
  N         7.7585131308        8.2099828146        7.2620042803
  H         7.5747752723        9.2358373786        7.2164212338
  H         7.0079369150        7.7654895602        6.7047777664
  H         8.6590563527        8.0296881194        6.7737875142
  H         7.0079046232        8.1501284395        9.2630965556
  H         8.7600741892        7.7817524755        9.1047015229
  H         7.5501953555        6.5696221545        8.5959087552
      96
 i =       52, E =      -805.5403723786
 Pb        -0.3089464728       -0.1939213145       -0.0583855042
 Br         2.5458319183       -0.1890422060       -0.1803830097
 Br        -0.1080369771        2.6032439292        0.1150782086
 Br        -0.2683963727       -0.3670547708        2.6862915930
  C         2.6368581526        2.5948852901        3.2090115547
  N         2.6833412562        2.7905370654        1.7218267354
  H         2.6847553297        3.7858876013        1.4621452736
  H         1.8085551665        2.4076941428        1.2877441831
  H         3.5135991990        2.3631307160        1.2705145690
  H         1.7295589237        3.1000969232        3.5729785532
  H         3.5414129012        3.0452247158        3.6323333602
  H         2.5946010063        1.5371345686        3.4095095063
 Pb         5.3416340421       -0.3033211557       -0.2002440966
 Br         8.1894667684       -0.1691324178       -0.1709100957
 Br         5.3239168055        2.4665642864       -0.6027196927
 Br         5.3797838473        0.1009794983        2.5840927920
  C         7.9332851214        2.6126814615        3.2614889107
  N         7.9696124438        2.7246009327        1.7589470059
  H         7.9361841291        3.6992268295        1.4615473923
  H         7.1670790972        2.2240580713        1.3203249966
  H         8.8712007263        2.3264738272        1.3908664267
  H         7.1319984167        3.2375423101        3.6307548264
  H         8.9027694160        2.9368532162        3.6707252865
  H         7.7034219995        1.5937370787        3.5336325214
 Pb        -0.2882603097        5.3365130305       -0.3266735861
 Br         2.4757977098        5.4311107784       -0.1185744454
 Br        -0.4909036393        8.1090798602       -0.3837293923
 Br        -0.4520159972        5.4524360567        2.6037457043
  C         2.4081751892        7.8681774575        3.1180593351
  N         2.4163806135        8.1814665850        1.6627190634
  H         2.4569970320        9.1853739086        1.4804439806
  H         1.5530545271        7.8045330248        1.2138459199
  H         3.2659204456        7.7560125639        1.2152226535
  H         1.5579356949        8.3420294189        3.6140996912
  H         3.3617173678        8.2464834692        3.5276114113
  H         2.3722784329        6.7922081180        3.2362613886
 Pb         5.2493621135        5.3060546555       -0.2195787388
 Br         8.1887912640        5.1912323191       -0.2963208281
 Br         5.2873265038        8.0156049693        0.1968619485
 Br         5.3934779653        4.9561710385        2.5781696113
  C         7.9904196571        7.8781435800        3.2086802070
  N         8.0265933763        8.0893846169        1.7235034164
  H         7.9280417031        9.0814653957        1.4887941207
  H         7.2186117273        7.6017224857        1.2749806157
  H         8.9155833421        7.7466145264        1.2944806043
  H         7.2810843346        8.5905208107        3.6246057328
  H         9.0041363372        8.0370825612        3.6183259419
  H         7.6447181278        6.8732100227        3.4092759014
 Pb        -0.2125079219       -0.3375122042        5.3780389656
 Br         2.6295109898       -0.3784521857        5.4066099194
 Br         0.0141924150        2.4477460702        5.2136221736
 Br        -0.2308914170       -0.1034658375        8.1909591367
  C         2.5405714369        2.4788082679        8.6971347590
  N         2.5165065112        2.9284652551        7.2747808886
  H         2.4641619772        3.9420768483        7.1921690996
  H         1.6735788484        2.5550064748        6.7799379994
  H         3.3982541370        2.6312620603        6.7876488423
  H         1.5904361208        2.7326526374        9.1928502239
  H         3.3807053828        2.9812807714        9.1858449839
  H         2.7169838978        1.4052679501        8.7224309326
 Pb         5.3877263466       -0.3457769031        5.4195731820
 Br         8.2041571310       -0.1371857155        5.4286776098
 Br         5.3347743577        2.4021364811        5.8395199427
 Br         5.3161239711       -0.6660649938        8.2039823859
  C         7.9991662424        2.3890602667        8.7549499640
  N         8.1583272082        2.7173306159        7.3030888026
  H         8.0279291258        3.7184249211        7.1439421711
  H         7.3859727539        2.2542141768        6.7751697740
  H         9.0995492836        2.4594033305        6.9241008934
  H         7.2730263284        3.0618555299        9.1795853344
  H         8.9810848867        2.4418180005        9.2678019980
  H         7.5898651395        1.3904652444        8.8538755366
 Pb        -0.3457430436        5.1611897065        5.5118698018
 Br         2.5001513056        5.3397355689        5.1548580493
 Br        -0.5403130734        7.9124364753        5.6514167703
 Br        -0.1823783902        5.0911961084        8.2486016437
  C         2.5056960188        7.5292920943        8.5943331541
  N         2.5201605790        8.0813284624        7.2056672862
  H         2.4522624246        9.1014976699        7.1887282433
  H         1.6733831152        7.7356895662        6.6985995574
  H         3.3972886798        7.7985541769        6.7117459168
  H         1.5982799252        7.8492663487        9.1275301145
  H         3.4234493361        7.8223717163        9.1258352917
  H         2.4822047930        6.4529525858        8.5149675271
 Pb         5.3779674775        5.1971709794        5.3161264005
 Br         8.1474525085        5.1703666894        5.5754170936
 Br         5.3216295078        7.9887512812        4.9384573562
 Br         5.1923202639        5.5156320257        8.1440416610
  C         7.9293631194        7.6079166621        8.6640063041
  N         7.8852266586        8.1532372219        7.2696847538
  H         7.7441558582        9.1562237880        7.2441834918
  H         7.1272294947        7.7084610403        6.7175829503
  H         8.8291569802        7.9840215523        6.8125244883
  H         7.1549618129        8.0941743644        9.2631146362
  H         8.9414794461        7.7165742953        9.1063057295
  H         7.7059309258        6.5514236677        8.6142606355
      96
 i =       53, E =      -805.6193967477
 Pb        -0.2766973176       -0.1638780337       -0.1118919793
 Br         2.5346452916       -0.2063732320       -0.1866542471
 Br        -0.1064314449        2.5910747725        0.1275392533
 Br        -0.2792044116       -0.3922228131        2.6347593866
  C         2.6273916435        2.6005725148        3.1977107598
  N         2.6723264680        2.7870139458        1.7093483606
  H         2.6762544054        3.7864483012        1.4486884731
  H         1.8005935125        2.3920977882        1.2815941298
  H         3.5019905768        2.3489809186        1.2672001855
  H         1.7289535729        3.1121342768        3.5649324087
  H         3.5219410382        3.0490210197        3.6342747239
  H         2.5755172720        1.5361101305        3.4223086252
 Pb         5.3194680300       -0.2571485321       -0.2125523111
 Br         8.1129375009       -0.1802741124       -0.1827513979
 Br         5.2844931714        2.4873815634       -0.6427555472
 Br         5.3445552122        0.1220517428        2.6169405749
  C         7.8852406381        2.6124212263        3.2611952026
  N         7.9241190653        2.7172052365        1.7592242207
  H         7.8852996497        3.6970183664        1.4385366046
  H         7.1241517525        2.2166656559        1.3205454482
  H         8.8126795739        2.3108992583        1.3843638074
  H         7.0858176437        3.2474848224        3.6270188966
  H         8.8479178469        2.9484333144        3.6668988056
  H         7.6512165157        1.5889842753        3.5430728269
 Pb        -0.2908855362        5.3648682349       -0.1700547649
 Br         2.4881405077        5.4367770535       -0.1271598107
 Br        -0.5101141948        8.0914631389       -0.4334863793
 Br        -0.4646338449        5.4656665300        2.6367798912
  C         2.3905705517        7.8764727816        3.1178622004
  N         2.3869278572        8.1787598426        1.6586282766
  H         2.4351994703        9.1880090070        1.4630537734
  H         1.5332062773        7.7988307339        1.2039515311
  H         3.2340831479        7.7510985381        1.2144488456
  H         1.5410622048        8.3550743734        3.6079134365
  H         3.3362376641        8.2614545618        3.5280725618
  H         2.3493483308        6.7949202330        3.2419253081
 Pb         5.2741489518        5.2515592450       -0.2402842853
 Br         8.0661756429        5.1834252829       -0.3232843673
 Br         5.2493471369        8.0045923283        0.2232805088
 Br         5.3647367948        4.9380071742        2.5432558267
  C         7.9498086718        7.8825490065        3.2054057898
  N         7.9887088754        8.0823344577        1.7173405192
  H         7.8836969049        9.0794197551        1.4710406230
  H         7.1818153243        7.5898011480        1.2737645301
  H         8.8691242361        7.7303674697        1.2881864530
  H         7.2478034382        8.6091754473        3.6155002023
  H         8.9544385746        8.0453497398        3.6192740735
  H         7.5889181634        6.8748994430        3.4190405356
 Pb        -0.2158277724       -0.3290071742        5.4328315380
 Br         2.5827696725       -0.3934698641        5.3876451184
 Br         0.0148298330        2.4103510247        5.1725973357
 Br        -0.2352622452       -0.0898012965        8.2437085210
  C         2.5242920566        2.4836579724        8.6926156800
  N         2.4926104471        2.9300656590        7.2677667987
  H         2.4441345022        3.9491953362        7.1716197411
  H         1.6617451219        2.5472247568        6.7652843798
  H         3.3723360958        2.6330880156        6.7810031413
  H         1.5755528277        2.7376949064        9.1835366787
  H         3.3539644691        3.0044895877        9.1803244890
  H         2.7116044303        1.4060503015        8.7219322750
 Pb         5.3745776944       -0.3361285426        5.3825038861
 Br         8.1894059262       -0.1479973023        5.4047921025
 Br         5.3056005201        2.4472841078        5.8501586664
 Br         5.2817265200       -0.7029468325        8.2143328244
  C         7.9582187263        2.3791181217        8.7542486914
  N         8.1198713932        2.7081385248        7.3028390337
  H         7.9870423504        3.7149470671        7.1262587689
  H         7.3539602799        2.2442397061        6.7682416601
  H         9.0474194705        2.4460227468        6.9136963404
  H         7.2393242549        3.0846696836        9.1678770034
  H         8.9305212085        2.4439270849        9.2631958752
  H         7.5313139580        1.3800053559        8.8508905362
 Pb        -0.2927307703        5.1727619026        5.4015158199
 Br         2.4974357632        5.3381417941        5.1416363633
 Br        -0.5538158272        7.9452940273        5.6668573371
 Br        -0.1815253522        5.0598267614        8.1711586040
  C         2.4904550094        7.5223010714        8.5917914092
  N         2.5032629765        8.0735458301        7.2005871437
  H         2.4344966200        9.0993894904        7.1713932069
  H         1.6679010925        7.7234463140        6.6835473083
  H         3.3748606487        7.7941135927        6.7015415187
  H         1.5843080156        7.8513129993        9.1166996123
  H         3.4030317925        7.8244543281        9.1204579161
  H         2.4650378859        6.4398460518        8.5088611677
 Pb         5.2941178469        5.2233499171        5.3632248488
 Br         8.0862997117        5.1653044994        5.5667604135
 Br         5.2960760651        7.9209876023        4.8837023616
 Br         5.1571270691        5.5385707512        8.1473247792
  C         7.8743510489        7.6026107615        8.6574720126
  N         7.8355544118        8.1511817686        7.2623120638
  H         7.6805592789        9.1614090768        7.2288759373
  H         7.0786985083        7.7066251203        6.7104455981
  H         8.7661363018        7.9772763400        6.7950043471
  H         7.1098994141        8.1027910415        9.2601094708
  H         8.8837588787        7.7171929895        9.0901470680
  H         7.6456250719        6.5412565027        8.6081002607
      96
 i =       54, E =      -805.5409420848
 Pb        -0.2243859667       -0.1789840556       -0.2057644143
 Br         2.4562302591       -0.2506395572       -0.2269780453
 Br        -0.0983644298        2.6393983638        0.1635151411
 Br        -0.2994366856       -0.4561360611        2.7032071292
  C         2.5942623557        2.6229198135        3.1811423994
  N         2.6334582076        2.7878222735        1.6810971364
  H         2.6427666098        3.8052969905        1.4117667181
  H         1.7756122133        2.3686416041        1.2585269692
  H         3.4573018545        2.3265728857        1.2535419985
  H         1.7168985268        3.1534057893        3.5525547303
  H         3.4630250453        3.0725572338        3.6449595777
  H         2.5195175881        1.5356216305        3.4528245733
 Pb         5.2264810964       -0.1965785573       -0.0817548953
 Br         7.9576924344       -0.2156904384       -0.2338168355
 Br         5.1887794892        2.5064790817       -0.7587749052
 Br         5.2543586404        0.1740207281        2.6045887886
  C         7.7401521978        2.6231693219        3.2693080771
  N         7.7853538502        2.7064406905        1.7572072354
  H         7.7329067073        3.7064044782        1.3820106787
  H         6.9948767047        2.2079602311        1.3122937842
  H         8.6404083907        2.2865446964        1.3613069718
  H         6.9491412285        3.2900713098        3.6265463098
  H         8.6855849418        2.9869589445        3.6672397116
  H         7.4947342159        1.5809162292        3.5689928082
 Pb        -0.3829162590        5.3334604361       -0.0601013175
 Br         2.4216288979        5.4785396232       -0.1495174884
 Br        -0.5504255377        8.1813406473       -0.5531804013
 Br        -0.4782311061        5.5518247268        2.5684549727
  C         2.3391413171        7.9293248346        3.1237010092
  N         2.3026678954        8.2059617154        1.6467156409
  H         2.3746272093        9.2363549916        1.4176046441
  H         1.4770303403        7.8160946856        1.1730610311
  H         3.1429190696        7.7758524860        1.2068186371
  H         1.4940694191        8.4185423462        3.6035877604
  H         3.2631181716        8.3334950036        3.5376310650
  H         2.2851881320        6.8270258478        3.2534094902
 Pb         5.2102549288        5.1967935992       -0.2480970754
 Br         8.0017309630        5.1935799907       -0.3994493331
 Br         5.1585656766        8.0637860962        0.2499815953
 Br         5.2890949206        4.9244183840        2.5950799688
  C         7.8265118490        7.9276912136        3.2042226329
  N         7.8672014900        8.1000402322        1.7006029044
  H         7.7455355039        9.1170190970        1.4222587493
  H         7.0681219807        7.5973979268        1.2623063285
  H         8.7248921250        7.7262150489        1.2686112707
  H         7.1386878993        8.6844073604        3.6037787639
  H         8.8036284290        8.0983488459        3.6313189204
  H         7.4262369069        6.9057962717        3.4412625291
 Pb        -0.1937679722       -0.3222957033        5.5346815893
 Br         2.5481811355       -0.4417161284        5.3377715084
 Br         0.0110857358        2.4657011749        5.0662662115
 Br        -0.2650920937       -0.0491873239        8.1783502289
  C         2.4731998285        2.5032903965        8.6888793863
  N         2.4264813613        2.9427680477        7.2494119933
  H         2.3852644529        3.9829757297        7.1248572449
  H         1.6245966538        2.5393549277        6.7292534751
  H         3.2974162035        2.6451085231        6.7598335774
  H         1.5329222240        2.7602994135        9.1732275623
  H         3.2769193287        3.0677914272        9.1769443753
  H         2.6865494241        1.4083080570        8.7249226149
 Pb         5.3160439509       -0.3276217297        5.4203376785
 Br         7.9987227005       -0.1751349361        5.3589751368
 Br         5.2105485212        2.4494562312        5.8767692543
 Br         5.1881058319       -0.7965806727        8.0933949634
  C         7.8290682646        2.3667953582        8.7604170734
  N         7.9988759811        2.6933286149        7.3002248102
  H         7.8554508304        3.7225119857        7.0840329921
  H         7.2499901273        2.2256570457        6.7472182903
  H         8.8908516708        2.4220908054        6.8844347888
  H         7.1282228350        3.1451184451        9.1521072899
  H         8.7769824690        2.4551865334        9.2646414722
  H         7.3627320573        1.3586103519        8.8496257243
 Pb        -0.2407649457        5.2194859593        5.3225785418
 Br         2.4454427149        5.3610786465        5.1022934430
 Br        -0.5961275868        7.9273810264        5.7077475929
 Br        -0.1946058712        5.0367710094        8.2339386593
  C         2.4461514447        7.5391625037        8.5935137859
  N         2.4522533034        8.0912403692        7.1882372581
  H         2.3846718828        9.1390628972        7.1285645795
  H         1.6475659934        7.7268137750        6.6441415912
  H         3.3068390898        7.8170373086        6.6752000255
  H         1.5467072083        7.8917060837        9.1027763102
  H         3.3421803737        7.8639453559        9.1201885894
  H         2.4135108627        6.4342035076        8.4954923947
 Pb         5.1277059232        5.2035900799        5.3867424548
 Br         7.9767108041        5.1874380009        5.5379617323
 Br         5.2095433649        8.0164573625        4.7632676597
 Br         5.0628047129        5.6334976236        8.0995785670
  C         7.7137131075        7.6232415148        8.6492657401
  N         7.6920461959        8.1840525693        7.2446225934
  H         7.4999556711        9.2188460235        7.1905256481
  H         6.9419774867        7.7317154122        6.6916600089
  H         8.5856905949        7.9969597750        6.7486605915
  H         6.9743012802        8.1564114813        9.2639508921
  H         8.7114192317        7.7502573228        9.0651936385
  H         7.4710210832        6.5426501059        8.5932190762
      96
 i =       55, E =      -805.6531765313
 Pb        -0.2672862528       -0.1624682565       -0.1472377307
 Br         2.4930275889       -0.2390369717       -0.2173982144
 Br        -0.0824646375        2.5887147804        0.2137582542
 Br        -0.2885446610       -0.4728763339        2.6395413768
  C         2.6182559857        2.6079633397        3.1838466227
  N         2.6681411323        2.7589694875        1.6861815989
  H         2.6681374462        3.7650030898        1.4077078537
  H         1.8029699951        2.3491273100        1.2666968776
  H         3.4922845434        2.3057574909        1.2559490091
  H         1.7337980591        3.1430691111        3.5383986629
  H         3.4979028400        3.0525080888        3.6361478413
  H         2.5374253593        1.5365148090        3.4474559209
 Pb         5.2544576812       -0.2305114739       -0.1562483075
 Br         8.0340563798       -0.1971185420       -0.2224720809
 Br         5.2266914961        2.4840488857       -0.7712902088
 Br         5.2930450306        0.2061652810        2.6065520479
  C         7.7971072885        2.6149025599        3.2639669038
  N         7.8375930722        2.6829359793        1.7528097110
  H         7.7965654126        3.6691016061        1.3911278110
  H         7.0386379860        2.1876914980        1.3183512868
  H         8.7035268744        2.2606677329        1.3705813043
  H         7.0011167904        3.2649400699        3.6202416566
  H         8.7482047313        2.9728906048        3.6606961036
  H         7.5583530694        1.5857857780        3.5686680438
 Pb        -0.3041091286        5.3469531313       -0.1757413134
 Br         2.4686273876        5.4471531022       -0.1186381226
 Br        -0.5521633884        8.0872388373       -0.5731730734
 Br        -0.4792480947        5.5448905327        2.6325295756
  C         2.3426135136        7.8900305905        3.1201152763
  N         2.3130614688        8.1564687974        1.6465753538
  H         2.3806750010        9.1738929115        1.4202924017
  H         1.4794521596        7.7664501295        1.1819706255
  H         3.1585997134        7.7253756577        1.2121413964
  H         1.4975038516        8.3744055999        3.6034265305
  H         3.2762587735        8.2923602228        3.5237260591
  H         2.2986045006        6.8001333307        3.2578154875
 Pb         5.2192894653        5.2127344346       -0.2331467614
 Br         7.9678910304        5.1455301324       -0.4054770775
 Br         5.1986998715        7.9958257268        0.2876125639
 Br         5.3320623993        4.8632848207        2.5527517828
  C         7.8896986634        7.8871872928        3.2021700821
  N         7.9320770481        8.0448940618        1.7005791113
  H         7.8189752803        9.0483689175        1.4227394436
  H         7.1272741545        7.5440768058        1.2687442256
  H         8.7962994831        7.6705029347        1.2753555436
  H         7.2013307037        8.6384296573        3.5915356843
  H         8.8768768046        8.0495367669        3.6261442168
  H         7.4926858952        6.8811400158        3.4424845144
 Pb        -0.2067572857       -0.3286288298        5.4416165703
 Br         2.5438079748       -0.4280349672        5.3510684752
 Br         0.0230383524        2.4232912462        5.0404187005
 Br        -0.2573145175       -0.0152952615        8.2168807745
  C         2.4875476459        2.4992433684        8.6858425350
  N         2.4424965715        2.9233830111        7.2467330693
  H         2.3943651872        3.9521911056        7.1272747325
  H         1.6342438803        2.5190836258        6.7360149177
  H         3.3219433583        2.6282928879        6.7654555093
  H         1.5395465443        2.7408987835        9.1705919717
  H         3.2904293418        3.0633876480        9.1694134204
  H         2.7144910972        1.4175715725        8.7294373388
 Pb         5.3294521303       -0.3198269950        5.3733592990
 Br         8.1118785041       -0.1539712734        5.3727073830
 Br         5.2432608142        2.4208288222        5.9120400359
 Br         5.2194390182       -0.8145476176        8.1641846377
  C         7.8909314850        2.3636067669        8.7550125163
  N         8.0658550476        2.6681286063        7.2939287156
  H         7.9296660323        3.6862652988        7.0874191226
  H         7.3070102361        2.2027620136        6.7548365526
  H         8.9712379951        2.3942786360        6.8930496338
  H         7.1920773001        3.1185227373        9.1475203339
  H         8.8478049032        2.4280897830        9.2654021434
  H         7.4233569441        1.3697500757        8.8538221955
 Pb        -0.2823625974        5.1618845923        5.4098433747
 Br         2.4794260455        5.3388578106        5.0893455097
 Br        -0.5878820078        7.9246017945        5.7411575023
 Br        -0.1829472495        4.9833352456        8.1856230698
  C         2.4634878776        7.4964445685        8.5890114566
  N         2.4752486702        8.0377152816        7.1855168279
  H         2.3990612416        9.0740510408        7.1335500466
  H         1.6628069418        7.6705580704        6.6515425584
  H         3.3390135146        7.7653094201        6.6819140118
  H         1.5602960718        7.8437961235        9.0992636800
  H         3.3644747955        7.8129349471        9.1173521985
  H         2.4310922031        6.4021160732        8.5033140425
 Pb         5.2247299989        5.1995992360        5.3623347372
 Br         8.0069025754        5.1462109162        5.5497459965
 Br         5.2440816932        7.9439780096        4.7493952498
 Br         5.0919844708        5.6090282223        8.1208110800
  C         7.7648193017        7.5825664905        8.6451216225
  N         7.7292689758        8.1325098790        7.2426814582
  H         7.5566177927        9.1551308192        7.1967922772
  H         6.9783460820        7.6824275500        6.6905826553
  H         8.6384964563        7.9510170836        6.7590781234
  H         7.0259501563        8.1076398445        9.2612686791
  H         8.7727455708        7.6969322903        9.0573591642
  H         7.5209154434        6.5138210090        8.5963168564
      96
 i =       56, E =      -805.6415446554
 Pb        -0.3072661320       -0.1932672747       -0.1159560801
 Br         2.5363911244       -0.2204668106       -0.1912879945
 Br        -0.0545721654        2.5692045761        0.3274741052
 Br        -0.2775198640       -0.5321501785        2.5919693564
  C         2.6843383049        2.5773214405        3.1765613230
  N         2.7595468835        2.6995007049        1.6908157957
  H         2.7414630982        3.6816396207        1.3992070522
  H         1.8734670717        2.2981691317        1.2855760211
  H         3.5896722814        2.2547466421        1.2616636680
  H         1.7845212166        3.1292133297        3.4955864909
  H         3.5904323697        3.0102206222        3.6077853845
  H         2.5854342139        1.5377945619        3.4320644171
 Pb         5.3998241319       -0.2629054454       -0.2851866907
 Br         8.1585085237       -0.1560773394       -0.1842910520
 Br         5.3114481168        2.4509211952       -0.8064120726
 Br         5.3876366755        0.2879064923        2.6177135741
  C         7.9483155639        2.5934663370        3.2444622856
  N         7.9747160871        2.6336817948        1.7448532274
  H         7.9679528383        3.5920204444        1.4029184636
  H         7.1554689308        2.1391591508        1.3328594841
  H         8.8666433569        2.1975437152        1.3940715485
  H         7.1365838125        3.2153729658        3.5929932263
  H         8.9146455717        2.9491981370        3.6344447191
  H         7.7272901106        1.5911359024        3.5649407739
 Pb        -0.3302570836        5.2940788173       -0.1259347289
 Br         2.4815069184        5.3967130055       -0.0509978025
 Br        -0.5485249581        7.9665115021       -0.6568255064
 Br        -0.4881084694        5.5289919768        2.6030397383
  C         2.3525947780        7.8110448062        3.1027326519
  N         2.3398999350        8.0579492931        1.6439413882
  H         2.3941913229        9.0489358660        1.4227154825
  H         1.4816813911        7.6607013805        1.2065883042
  H         3.1983122911        7.6163101767        1.2245876125
  H         1.5049534722        8.2897315527        3.5916416922
  H         3.3095850947        8.2187539464        3.4794238893
  H         2.3336780814        6.7444592771        3.2673634345
 Pb         5.3162964667        5.1803377385       -0.2530302782
 Br         8.1763721297        5.0452300959       -0.3922762726
 Br         5.2898716093        7.8516757003        0.4027100202
 Br         5.4450113392        4.7341372270        2.5233370286
  C         8.0580826737        7.8015725741        3.1897081924
  N         8.1033878355        7.9314740315        1.7006850941
  H         8.0144787070        8.9081050396        1.4182703539
  H         7.2858156017        7.4263172815        1.2853906101
  H         8.9856273585        7.5478164676        1.2928893937
  H         7.3695683264        8.5589585890        3.5513569609
  H         9.0710982058        7.9540665631        3.6021703773
  H         7.6702532791        6.8294009925        3.4399435571
 Pb        -0.2027310239       -0.2811632612        5.3632925111
 Br         2.6541710887       -0.4101547847        5.3564133641
 Br         0.0518830032        2.3656365250        4.9580129770
 Br        -0.2229137199        0.0705193903        8.1808472558
  C         2.5254955525        2.4930985083        8.6630843593
  N         2.4783363298        2.8875451286        7.2313042518
  H         2.4190812327        3.8937744624        7.1116322692
  H         1.6571632766        2.4723134089        6.7392934188
  H         3.3802245714        2.5961379971        6.7684551113
  H         1.5555391282        2.7026931999        9.1446816143
  H         3.3272442994        3.0679144157        9.1309590905
  H         2.7896043926        1.4387303697        8.7265394990
 Pb         5.4158400887       -0.3821140328        5.3899245666
 Br         8.1949512939       -0.1066936847        5.3643431765
 Br         5.3470634484        2.4660637570        5.9877490603
 Br         5.2987871171       -0.8503144186        8.1240563601
  C         8.0596539016        2.3490387844        8.7258620441
  N         8.2469552397        2.6158040432        7.2721686798
  H         8.1276755979        3.6110325739        7.0822140791
  H         7.4644831375        2.1501669646        6.7624430885
  H         9.1825218807        2.3289762720        6.9023299845
  H         7.3640675008        3.0739133814        9.1107210827
  H         9.0355498646        2.3728342958        9.2474780524
  H         7.5822971346        1.3862234057        8.8464914259
 Pb        -0.2774506076        5.1005380273        5.3345779287
 Br         2.5236981983        5.2815279004        5.0867532620
 Br        -0.5679897203        7.8163124676        5.8289660768
 Br        -0.1456369189        4.8335844513        8.1433883896
  C         2.5089851115        7.4055557718        8.5635221015
  N         2.5376403972        7.9256057533        7.1698802609
  H         2.4390815017        8.9396764476        7.1295984118
  H         1.7070147427        7.5472058589        6.6575995893
  H         3.4248916579        7.6559854822        6.6868335756
  H         1.5933356664        7.7476856778        9.0702990638
  H         3.4244319885        7.7105290426        9.0908576800
  H         2.4767910570        6.3309369169        8.5087750852
 Pb         5.3503139716        5.1814340976        5.3213825057
 Br         8.1335102685        5.0596576988        5.5889006963
 Br         5.3444005115        7.7698631529        4.6798232126
 Br         5.1563575833        5.5655809823        8.0744257433
  C         7.8967690944        7.4970521038        8.6156516571
  N         7.8354388895        8.0260983372        7.2243622350
  H         7.6969965288        9.0257997530        7.1963435306
  H         7.0746244972        7.5832400779        6.6797269220
  H         8.7819639883        7.8517089091        6.7694369942
  H         7.1605138646        8.0109110327        9.2359744265
  H         8.9322667084        7.5864846274        9.0137822982
  H         7.6519249253        6.4512246921        8.5864876290
      96
 i =       57, E =      -805.7235519337
 Pb        -0.2824397267       -0.1705703743       -0.1500963237
 Br         2.5480253747       -0.2415932087       -0.2082311247
 Br        -0.0383562736        2.5532949734        0.4671915750
 Br        -0.2837459384       -0.6385849200        2.5961683697
  C         2.7150910945        2.5791781294        3.1550684350
  N         2.7989786173        2.6635138477        1.6694403487
  H         2.7782935864        3.6440232534        1.3585319566
  H         1.9103424375        2.2440626729        1.2786471334
  H         3.6327610980        2.2032907185        1.2579332163
  H         1.8206213602        3.1577012959        3.4499129864
  H         3.6196150054        3.0010925815        3.5963357005
  H         2.5780310249        1.5424670305        3.4459148321
 Pb         5.3488668739       -0.2540918886       -0.2530152551
 Br         8.1762694382       -0.1535443396       -0.2005897194
 Br         5.3164882383        2.4221510569       -0.9358185217
 Br         5.4046671715        0.3771773957        2.5678427561
  C         7.9580515863        2.5909987803        3.2361192506
  N         7.9806902635        2.5924232223        1.7372876648
  H         7.9878170569        3.5481832006        1.3639098050
  H         7.1514057828        2.0992147789        1.3391781314
  H         8.8645458060        2.1355037479        1.3920545442
  H         7.1415994923        3.2182166585        3.5727668042
  H         8.9230133613        2.9681533400        3.6126825580
  H         7.7425888399        1.5913550867        3.5852978242
 Pb        -0.3121959765        5.2521033233       -0.1382696467
 Br         2.4881462275        5.3989393055       -0.0067646575
 Br        -0.5916988382        7.9376615249       -0.8204613997
 Br        -0.5104388957        5.6140394603        2.6157871056
  C         2.3184627383        7.8106472355        3.0944083220
  N         2.2936770571        8.0236197874        1.6327423732
  H         2.3554875220        9.0142337793        1.3838732161
  H         1.4378189483        7.6157071306        1.2006256382
  H         3.1545532439        7.5712980809        1.2254727213
  H         1.4724011973        8.2911332984        3.5824858905
  H         3.2763379352        8.2384226319        3.4527605097
  H         2.3111052298        6.7429195224        3.2849667501
 Pb         5.3435655447        5.1257074983       -0.2735161789
 Br         8.1446093494        4.9896521326       -0.4354257947
 Br         5.2956393461        7.8515834895        0.5169784192
 Br         5.4800599701        4.6391326049        2.5046118153
  C         8.1012059049        7.7906376257        3.1780143199
  N         8.1484399813        7.8768004635        1.6851710555
  H         8.0655008061        8.8509048134        1.3725699727
  H         7.3272375432        7.3608233006        1.2862240588
  H         9.0278728052        7.4717690106        1.2888834427
  H         7.4234841334        8.5783030748        3.5118597540
  H         9.1117585002        7.9416092599        3.5938175818
  H         7.6866112279        6.8294551199        3.4575944549
 Pb        -0.2170337206       -0.3042611307        5.3725464488
 Br         2.6025052372       -0.4250808291        5.3274026104
 Br         0.0728986915        2.3914264226        4.7877797915
 Br        -0.2210695390        0.1788357346        8.1060806523
  C         2.5132054128        2.5090248186        8.6418810739
  N         2.4533842573        2.8740191381        7.2027327457
  H         2.3876043333        3.8826209819        7.0603750745
  H         1.6428979950        2.4359789735        6.7146193523
  H         3.3657375077        2.5848962546        6.7515770273
  H         1.5350643273        2.6942646691        9.1197209215
  H         3.2933182280        3.1296489011        9.0962268379
  H         2.8295272343        1.4606808611        8.7252581892
 Pb         5.4246581705       -0.3277720750        5.3235991519
 Br         8.2629742473       -0.0949253960        5.3311768674
 Br         5.3594918764        2.3949340294        6.0775781939
 Br         5.2955010803       -0.9618006884        8.1264382221
  C         8.0993098154        2.3274143309        8.7088480862
  N         8.3037016831        2.5684217467        7.2554294057
  H         8.1886199408        3.5666906413        7.0392026262
  H         7.5171474894        2.0994052482        6.7515288180
  H         9.2319235383        2.2651699735        6.8849883666
  H         7.4205618836        3.0988866415        9.0666933561
  H         9.0683255413        2.3442973202        9.2349254821
  H         7.5803992749        1.3800399215        8.8367616779
 Pb        -0.2798765376        5.0832950791        5.3082563188
 Br         2.5281439079        5.2766070711        5.0426027038
 Br        -0.5851351661        7.7929505133        5.9331940495
 Br        -0.1335950225        4.7129216535        8.1107219599
  C         2.5122175720        7.3691199434        8.5439401267
  N         2.5467864475        7.8738467872        7.1455732238
  H         2.4303783989        8.8907961294        7.0914800243
  H         1.7263831903        7.4746587697        6.6298081680
  H         3.4405619641        7.6095887736        6.6703062933
  H         1.5927884390        7.7250012924        9.0375025416
  H         3.4246633741        7.6806251512        9.0726366034
  H         2.4724674155        6.2888775920        8.5038264631
 Pb         5.3302040336        5.1272284959        5.2911309283
 Br         8.1801221651        5.0293740059        5.5906886143
 Br         5.3570636411        7.7941039520        4.5176707311
 Br         5.1357117860        5.6317287477        8.0516298915
  C         7.8792025643        7.4657651476        8.5839768787
  N         7.8079951353        7.9901629308        7.1932443827
  H         7.6718723234        8.9946482922        7.1653480500
  H         7.0456160520        7.5445893496        6.6527795647
  H         8.7562912248        7.8108874268        6.7408847058
  H         7.1645533540        7.9961717319        9.2182594053
  H         8.9233535020        7.5479438859        8.9615396624
  H         7.6177793215        6.4191509111        8.5664364432
      96
 i =       58, E =      -805.7965831639
 Pb        -0.2665221310       -0.1593606039       -0.1850400156
 Br         2.5144256150       -0.2759210635       -0.2451967239
 Br        -0.0230335259        2.5192319154        0.6380889854
 Br        -0.2992599857       -0.7789206853        2.5552618420
  C         2.7292705551        2.5725550168        3.1242187268
  N         2.8250180270        2.6070003110        1.6345185875
  H         2.8007159400        3.5874675954        1.2956200741
  H         1.9423247392        2.1661637120        1.2587295631
  H         3.6555242985        2.1277207397        1.2427250071
  H         1.8521314968        3.1831021933        3.3931544011
  H         3.6224419609        2.9762627040        3.5854741624
  H         2.5449826095        1.5378075945        3.4608952121
 Pb         5.2838928555       -0.2480778993       -0.1935669384
 Br         8.1148263459       -0.1616115749       -0.2375139547
 Br         5.2768628297        2.4043308869       -1.1269585274
 Br         5.3719491832        0.4965391041        2.5523868405
  C         7.8929286794        2.5769390779        3.2254221450
  N         7.9137252998        2.5321028562        1.7251889486
  H         7.9290688366        3.4863559004        1.3007263685
  H         7.0800565653        2.0439883047        1.3384523338
  H         8.7710097546        2.0475970175        1.3763185996
  H         7.0765989642        3.2119092698        3.5501121310
  H         8.8465683451        2.9826631737        3.5852893767
  H         7.6810071402        1.5786839363        3.6093256559
 Pb        -0.3142704206        5.2143540198       -0.1838910042
 Br         2.4995704841        5.3747792363        0.0321266862
 Br        -0.6374591340        7.8600234332       -1.0301893352
 Br        -0.5395701984        5.7176899231        2.5968884388
  C         2.2559947029        7.7835590633        3.0856736977
  N         2.2034799553        7.9466360575        1.6127376832
  H         2.2810947143        8.9391382890        1.3240789340
  H         1.3621047131        7.5331518392        1.1769902111
  H         3.0614642462        7.4880362045        1.2178026597
  H         1.4126494618        8.2580040094        3.5707905286
  H         3.2025147822        8.2342130366        3.4278308000
  H         2.2574750054        6.7134167033        3.2998184441
 Pb         5.2834123921        5.0863558138       -0.2627598227
 Br         8.0634911109        4.9050991683       -0.5047174055
 Br         5.2472714083        7.7763189563        0.6485117273
 Br         5.4763767494        4.4986780326        2.4883719674
  C         8.0793377881        7.7503988075        3.1624170681
  N         8.1341245968        7.7718709361        1.6570266980
  H         8.0473093364        8.7460179447        1.2998311750
  H         7.3106983510        7.2529502783        1.2771830671
  H         8.9985616056        7.3468494204        1.2686798499
  H         7.4184295731        8.5675269086        3.4648009034
  H         9.0752266844        7.8983702702        3.5870799912
  H         7.6262462580        6.8005517938        3.4778781831
 Pb        -0.2177680000       -0.2979655805        5.3365189697
 Br         2.5748226291       -0.4478172690        5.2749131787
 Br         0.0765757530        2.3718925490        4.5554973385
 Br        -0.2337444282        0.3218004195        8.0754340888
  C         2.4719238889        2.5183573201        8.6048442397
  N         2.3960532210        2.8436518909        7.1503478386
  H         2.3202922607        3.8572800982        6.9747669562
  H         1.6069670905        2.3799558913        6.6623060648
  H         3.3099283432        2.5593228739        6.7071620431
  H         1.4933222710        2.6737672719        9.0803194522
  H         3.2170132178        3.1967290985        9.0442190173
  H         2.8485940719        1.4784178663        8.7066650242
 Pb         5.3938515509       -0.3005550574        5.2450164366
 Br         8.2037816311       -0.0948893166        5.2786152693
 Br         5.3192088089        2.3741918506        6.1729581340
 Br         5.2375944962       -1.1043681904        8.0597854667
  C         8.0712083130        2.2873960013        8.6785748822
  N         8.2938881592        2.4949027449        7.2201870948
  H         8.1847440249        3.4993443855        6.9635718480
  H         7.5141161187        2.0243242160        6.7138320005
  H         9.2008913529        2.1749434498        6.8410527682
  H         7.4176057668        3.1194115832        9.0009994706
  H         9.0212015660        2.3016112364        9.2105693285
  H         7.5019048455        1.3585813496        8.8084007528
 Pb        -0.2630555521        5.0495666577        5.3345277385
 Br         2.5113002545        5.2506036724        4.9609177939
 Br        -0.6178989454        7.7331442758        6.0600853911
 Br        -0.1297116048        4.5434122827        8.0728181106
  C         2.4919924213        7.2928914724        8.5128837285
  N         2.5305948585        7.7743771055        7.1021189374
  H         2.3963265154        8.7971243643        7.0213478937
  H         1.7350767099        7.3546530198        6.5715181150
  H         3.4232850040        7.5243041464        6.6286721470
  H         1.5741921783        7.6696055722        8.9865481979
  H         3.3926960147        7.6164164189        9.0430410544
  H         2.4402185150        6.2042886491        8.4803420536
 Pb         5.2968431852        5.0796544621        5.2615986986
 Br         8.1051366715        4.9787737929        5.5650535189
 Br         5.3118306350        7.7295797897        4.3067365555
 Br         5.0653207291        5.7034079255        7.9919268559
  C         7.7751611190        7.3926710580        8.5329353019
  N         7.7007869849        7.9152450400        7.1394228724
  H         7.5558200690        8.9291364179        7.1028515042
  H         6.9422304399        7.4685698685        6.5992936929
  H         8.6330867885        7.7271563494        6.6784186736
  H         7.0940931675        7.9481853320        9.1868623783
  H         8.8183764139        7.4743223512        8.8831608510
  H         7.4934142644        6.3439925413        8.5218648681
      96
 i =       59, E =      -805.8581954063
 Pb        -0.2828169887       -0.1612009182       -0.1834118132
 Br         2.5175709209       -0.3010530025       -0.2770981935
 Br        -0.0163169200        2.4851109613        0.8162380312
 Br        -0.3156884962       -0.9256823021        2.5212370137
  C         2.7700893579        2.5449985229        3.0887124940
  N         2.8836288424        2.5270555704        1.6015784878
  H         2.8547498868        3.4997283834        1.2304554467
  H         2.0020642537        2.0749465689        1.2376257472
  H         3.7165567516        2.0404553328        1.2255930336
  H         1.9045631883        3.1916584855        3.3217596571
  H         3.6649764673        2.9275473052        3.5602610553
  H         2.5391841526        1.5247780948        3.4521181675
 Pb         5.2830325489       -0.2301611331       -0.1984954232
 Br         8.1082421446       -0.1621057736       -0.2584181130
 Br         5.2811726369        2.3647534625       -1.2970502024
 Br         5.3802847717        0.6279316875        2.5152663290
  C         7.8988073786        2.5480481251        3.2012739335
  N         7.9115787873        2.4557478739        1.7055837523
  H         7.9421619776        3.3989040864        1.2455539538
  H         7.0632409219        1.9797970845        1.3346428090
  H         8.7533221093        1.9442573935        1.3622197320
  H         7.0746222052        3.1756695486        3.5157105997
  H         8.8472928765        2.9777704000        3.5446736787
  H         7.6956383772        1.5601895885        3.6162606057
 Pb        -0.3060699436        5.1293186080       -0.1891049937
 Br         2.4935848878        5.3194275492        0.0824939081
 Br        -0.6543349438        7.7403113737       -1.2329679589
 Br        -0.5622746322        5.7865897763        2.5947520302
  C         2.2063081645        7.7097100664        3.0644491027
  N         2.1347095366        7.8258066962        1.5889889688
  H         2.2180946427        8.8106614890        1.2692438751
  H         1.2945239167        7.4091351765        1.1582522949
  H         2.9918844298        7.3575589089        1.2064017956
  H         1.3602213156        8.1701532249        3.5504116891
  H         3.1488842263        8.1831168791        3.3853992280
  H         2.2235677413        6.6459669287        3.3035688974
 Pb         5.2931852245        4.9874381122       -0.2630299966
 Br         8.0511879416        4.7972305780       -0.5628493245
 Br         5.2382886739        7.6607501897        0.8061173974
 Br         5.5173430115        4.3223875195        2.4460645146
  C         8.1287918572        7.6637045092        3.1358891687
  N         8.1902283789        7.6190212148        1.6253659071
  H         8.1082521376        8.5837807092        1.2288190066
  H         7.3606392680        7.0983285694        1.2653503855
  H         9.0505387797        7.1775390351        1.2500540770
  H         7.4794488519        8.5021295689        3.4018257362
  H         9.1206996867        7.8059661247        3.5662783850
  H         7.6478539313        6.7350991743        3.4813626517
 Pb        -0.2174952675       -0.2793074964        5.2715583247
 Br         2.5647918945       -0.4557173099        5.2093235640
 Br         0.0659147068        2.3520859588        4.3110982510
 Br        -0.2379966908        0.4874885078        7.9637474254
  C         2.4497687067        2.5161498563        8.5381247676
  N         2.3610132912        2.7960934857        7.0733404490
  H         2.2691789335        3.8060193655        6.8687599329
  H         1.5829825678        2.3076382384        6.5939145805
  H         3.2817315775        2.5163904942        6.6398241099
  H         1.4641991796        2.6318531775        9.0145739613
  H         3.1624309035        3.2432615569        8.9601728954
  H         2.8864565717        1.4955641672        8.6592807030
 Pb         5.3907418844       -0.2924481202        5.2001763852
 Br         8.2192875978       -0.0851924449        5.2105320307
 Br         5.3319368543        2.3281451118        6.2560472789
 Br         5.2209861085       -1.2243650183        7.9720426388
  C         8.1156147624        2.2423717510        8.6119374523
  N         8.3608488053        2.4059861645        7.1514399157
  H         8.2618933980        3.4078495044        6.8720216521
  H         7.5758074746        1.9342405827        6.6553542145
  H         9.2616391834        2.0665086741        6.7769354867
  H         7.4832556045        3.1029270094        8.9059148897
  H         9.0540430916        2.2390990217        9.1593935483
  H         7.5024002374        1.3396816223        8.7505934586
 Pb        -0.2756221837        4.9748615055        5.2842730939
 Br         2.5250040758        5.1927927490        4.8724224598
 Br        -0.6339594728        7.6300730674        6.1929140791
 Br        -0.1197038727        4.3250099008        7.9926550155
  C         2.4916145151        7.1745695552        8.4540996430
  N         2.5389986940        7.6263682292        7.0361152388
  H         2.3833923210        8.6468973013        6.9333364826
  H         1.7611407789        7.1872137298        6.4966350869
  H         3.4413577908        7.3944693513        6.5698559289
  H         1.5708645395        7.5706805877        8.9073232613
  H         3.3884054225        7.5056515142        8.9844204540
  H         2.4271894761        6.0854377904        8.4363300564
 Pb         5.2989969534        5.0105668436        5.2109615960
 Br         8.1216398198        4.8985409584        5.5350490184
 Br         5.3076673376        7.6311005839        4.0849566768
 Br         5.0340845063        5.7463818875        7.9113394123
  C         7.7262352511        7.2758637527        8.4511018285
  N         7.6474679680        7.7925303105        7.0612513558
  H         7.5047214201        8.8080700614        7.0207923891
  H         6.8873743027        7.3496340126        6.5216313610
  H         8.5756321208        7.5970983493        6.5992383892
  H         7.0767495711        7.8492444267        9.1244074581
  H         8.7784288677        7.3524085111        8.7697062400
  H         7.4328811521        6.2333930800        8.4484468820
      96
 i =       60, E =      -805.9157260471
 Pb        -0.2821298397       -0.1530088683       -0.2148156154
 Br         2.5110730717       -0.3143601932       -0.3132431888
 Br        -0.0274690989        2.4286907449        0.9924402232
 Br        -0.3420626731       -1.0831396136        2.4675317463
  C         2.8341715043        2.4985541686        3.0294116305
  N         2.9693805568        2.4345416060        1.5569614731
  H         2.9376689303        3.3940402894        1.1573667345
  H         2.0893863999        1.9672166427        1.2041937447
  H         3.8110684301        1.9402743017        1.2005730558
  H         1.9818272523        3.1798435760        3.2272570510
  H         3.7375123822        2.8525794798        3.5120626413
  H         2.5551411289        1.4992715627        3.4114345203
 Pb         5.2957394243       -0.2192276606       -0.1967624211
 Br         8.1691303920       -0.1679029723       -0.2675745902
 Br         5.3197858415        2.3066831175       -1.4438642936
 Br         5.4192061363        0.7508673625        2.4653164246
  C         7.9602039942        2.5009389363        3.1511693419
  N         7.9599984846        2.3676725241        1.6721500775
  H         8.0077622379        3.2940414349        1.1879060052
  H         7.0881082117        1.9112310138        1.3194476992
  H         8.7890700850        1.8268921851        1.3389061460
  H         7.1234573399        3.1108725244        3.4618864726
  H         8.9039746450        2.9533400496        3.4788769694
  H         7.7689114413        1.5278393414        3.5942967089
 Pb        -0.3169950290        5.0224272752       -0.1811203351
 Br         2.5306064107        5.2169025561        0.1339858351
 Br        -0.6386964801        7.5714918414       -1.4055249301
 Br        -0.5768187126        5.8264472307        2.5427602927
  C         2.1680434639        7.5881774660        3.0191391551
  N         2.0762702746        7.6659170979        1.5554371032
  H         2.1592046449        8.6378031070        1.2099406455
  H         1.2282264519        7.2477859790        1.1346900877
  H         2.9308319240        7.1848314714        1.1821355515
  H         1.3133937706        8.0245108235        3.5099081967
  H         3.1068520435        8.0851086867        3.3195350597
  H         2.2026612542        6.5361264026        3.2810911311
 Pb         5.3113474452        4.8810059986       -0.2665687653
 Br         8.0988613575        4.6781858522       -0.6020763079
 Br         5.2698337958        7.5046641816        0.9458433147
 Br         5.5814112723        4.1050203739        2.4142678814
  C         8.2305089716        7.5285258110        3.0834995733
  N         8.3045982082        7.4273246422        1.5829463522
  H         8.2285163932        8.3765397574        1.1514248121
  H         7.4671138229        6.8992833087        1.2433986456
  H         9.1655426964        6.9666492804        1.2242680670
  H         7.5905456016        8.3848716230        3.3121294192
  H         9.2213543877        7.6664942026        3.5209155347
  H         7.7318748108        6.6260180179        3.4567613169
 Pb        -0.2201187204       -0.2631467290        5.1721319288
 Br         2.5720520953       -0.4437499865        5.1084972660
 Br         0.0262217525        2.3318557922        4.0274936080
 Br        -0.2383117918        0.6740817028        7.8226294406
  C         2.4425572783        2.4992118921        8.4080851769
  N         2.3358862502        2.7312431590        6.9411682447
  H         2.2280807023        3.7326105631        6.7084736300
  H         1.5631142097        2.2175118929        6.4770502135
  H         3.2659689897        2.4573344759        6.5173880670
  H         1.4485006233        2.5703064830        8.8876964634
  H         3.1211456394        3.2684856250        8.8110061142
  H         2.9315178236        1.5069302002        8.5448787296
 Pb         5.4196393490       -0.2655854241        5.0921044974
 Br         8.2708488155       -0.0787210102        5.1047073447
 Br         5.3807053914        2.2727587844        6.2875209200
 Br         5.2350624351       -1.3222916558        7.8427298015
  C         8.2165724121        2.1777372899        8.4754810677
  N         8.4852165139        2.3024176028        7.0252667130
  H         8.4033092610        3.2970031647        6.7290654144
  H         7.6924431597        1.8302481918        6.5403048494
  H         9.3879176646        1.9436122298        6.6617106971
  H         7.6021070504        3.0559427166        8.7409159400
  H         9.1426893781        2.1636221352        9.0424272793
  H         7.5697240724        1.3068666869        8.6199457454
 Pb        -0.2636151748        4.8874767305        5.1938281609
 Br         2.5421979224        5.0948172794        4.7563118696
 Br        -0.6291700402        7.4781424258        6.2918811019
 Br        -0.1136880108        4.0565319912        7.8645525316
  C         2.5044988074        7.0164105603        8.3312237598
  N         2.5649645745        7.4389716916        6.9155793044
  H         2.3847986472        8.4522463079        6.7953735340
  H         1.8026493116        6.9744639862        6.3737364439
  H         3.4836510880        7.2217044316        6.4625692880
  H         1.5820639468        7.4307934437        8.7668510672
  H         3.4003957437        7.3503412679        8.8641388691
  H         2.4256221597        5.9301949657        8.3373067071
 Pb         5.3368105184        4.9080433643        5.1125602682
 Br         8.1645342316        4.8009181014        5.4653202405
 Br         5.3348008463        7.4858571561        3.8548983147
 Br         5.0466632217        5.7688810265        7.7616819992
  C         7.7142537609        7.1167054481        8.3040547163
  N         7.6294408250        7.6252134127        6.9258362445
  H         7.4978101182        8.6394631902        6.8843912101
  H         6.8627596904        7.1886977379        6.3877053336
  H         8.5582718080        7.4209695516        6.4671027559
  H         7.0929948462        7.6974571042        8.9930254738
  H         8.7772632501        7.1859555490        8.5928394703
  H         7.4109781022        6.0841068172        8.3076432651
      96
 i =       61, E =      -805.9710859867
 Pb        -0.3111472013       -0.1742836479       -0.1628007550
 Br         2.5449563927       -0.2947444615       -0.3752842760
 Br        -0.0943941722        2.3765220089        1.0022290551
 Br        -0.3960455572       -1.1622852207        2.4138471914
  C         2.8657732494        2.4297879723        2.9586017456
  N         3.0054087941        2.3520647854        1.5012770606
  H         2.9968463135        3.3045091358        1.0964321464
  H         2.1506968839        1.8817097762        1.1334837727
  H         3.8602287508        1.8718106728        1.1572426567
  H         2.0451008760        3.1207358175        3.1590444038
  H         3.7671776770        2.7484262072        3.4687705369
  H         2.5755118790        1.4458004884        3.3304634832
 Pb         5.3292322012       -0.2023722659       -0.1575161557
 Br         8.1332689586       -0.2108141070       -0.2629653319
 Br         5.3438873306        2.2805283070       -1.4118484348
 Br         5.4210718087        0.7930964519        2.4307751032
  C         7.9946609775        2.4324940833        3.0845901497
  N         7.9800786943        2.3066231293        1.6297750267
  H         8.0254536261        3.2232603725        1.1402163984
  H         7.0992064933        1.8782244735        1.2715536180
  H         8.7821422923        1.7466254286        1.2899113065
  H         7.1597041111        3.0152057491        3.4237781078
  H         8.9182297330        2.8960375627        3.4125369653
  H         7.8130481523        1.4652454770        3.5287400102
 Pb        -0.3043994068        4.8720283995       -0.2003555838
 Br         2.4947944652        5.0481891882        0.1294242589
 Br        -0.5512949322        7.4067002088       -1.3806772078
 Br        -0.5549216127        5.8012004157        2.5193628554
  C         2.1550080346        7.4260671012        2.9598347267
  N         2.0343541229        7.5061589914        1.5169372826
  H         2.1102912501        8.4705623591        1.1697329852
  H         1.1815093069        7.0975495177        1.0949299903
  H         2.8681128231        7.0200260024        1.1301189936
  H         1.2893997320        7.8135547120        3.4706483860
  H         3.0697020089        7.9324455486        3.2672129979
  H         2.1927074831        6.3823122324        3.2111310968
 Pb         5.3436638889        4.7645274505       -0.2391987008
 Br         8.1168747230        4.6394777084       -0.5604080054
 Br         5.2688751288        7.3274553841        0.9084226710
 Br         5.5650849660        3.9531346729        2.3355040029
  C         8.2669404856        7.3587452936        3.0172336579
  N         8.3437447513        7.2382050792        1.5336966655
  H         8.2797275522        8.1776509099        1.0859021757
  H         7.5196806282        6.7136336100        1.1842913714
  H         9.2068925580        6.7885226276        1.1792355729
  H         7.6261747376        8.2008327262        3.2352560148
  H         9.2393492059        7.4998765636        3.4774949760
  H         7.7800525700        6.4662494735        3.3929746170
 Pb        -0.2245015924       -0.2175983375        5.0464042607
 Br         2.5837568650       -0.3753043170        4.9791475022
 Br        -0.0887026128        2.2838564311        3.8655925542
 Br        -0.2301261893        0.8251107235        7.6086412776
  C         2.4376356908        2.4491848154        8.2273354168
  N         2.3260047150        2.6590943520        6.7638140814
  H         2.1895078226        3.6545785180        6.5120898086
  H         1.5477144696        2.1400111681        6.3169031913
  H         3.2322319057        2.3868210800        6.3205063096
  H         1.4652532900        2.4952771844        8.7305828793
  H         3.0869807107        3.2244283099        8.6248205328
  H         2.9061891743        1.4849839425        8.3572819711
 Pb         5.4058978950       -0.2769936661        5.0227160796
 Br         8.2516700466       -0.1137677493        4.9789917041
 Br         5.4126113592        2.2393441962        6.1353816741
 Br         5.2225117731       -1.2836820149        7.6186743399
  C         8.2613417588        2.0963280462        8.2765061322
  N         8.5251276584        2.2182316734        6.8443859434
  H         8.4731692363        3.2095075131        6.5473046714
  H         7.7459191861        1.7512436562        6.3462113393
  H         9.4284832566        1.8572953809        6.4880039003
  H         7.6462858041        2.9575332805        8.5310684427
  H         9.1575600901        2.1059874805        8.8731491603
  H         7.6325208143        1.2412542839        8.4137462493
 Pb        -0.2958201116        4.7792742657        5.0873333448
 Br         2.5624855146        4.9535245647        4.6560864116
 Br        -0.5828798019        7.3236851650        6.2375395313
 Br        -0.1400669044        3.8408832181        7.6973918031
  C         2.5016183471        6.8506189182        8.1629049574
  N         2.5664730263        7.2575906441        6.7529119895
  H         2.3839723513        8.2669334081        6.6204433115
  H         1.8272921403        6.7805186527        6.2031741828
  H         3.4870631329        7.0552661082        6.2998416289
  H         1.5960562705        7.2817781803        8.5945271868
  H         3.3871663325        7.1859991087        8.7054696030
  H         2.4072305120        5.7649801058        8.1800656237
 Pb         5.3352205431        4.8101196999        5.0210667696
 Br         8.1957729942        4.7417811255        5.3187740219
 Br         5.3090739684        7.3317224301        3.7974346461
 Br         5.0645172475        5.7140645672        7.6001289445
  C         7.6719095658        6.9429963693        8.1120863460
  N         7.5993367519        7.4484691645        6.7411975584
  H         7.4658837724        8.4685064743        6.6958088287
  H         6.8263512007        7.0291798749        6.1939007515
  H         8.5040468942        7.2319190021        6.2692189653
  H         7.0591494329        7.5077337437        8.8060291877
  H         8.7139999016        7.0169097729        8.4050527433
  H         7.3691922479        5.9132580152        8.0979988219
      96
 i =       62, E =      -805.9735524726
 Pb        -0.3202454740       -0.1529862710       -0.1504686308
 Br         2.4773905007       -0.2362895314       -0.3914165286
 Br        -0.1170223444        2.3881859256        0.9407097829
 Br        -0.4062333186       -1.1422357381        2.4426347309
  C         2.8661512420        2.4205646378        2.9621097926
  N         3.0054739432        2.3482922743        1.4976884987
  H         3.0186448843        3.3106791321        1.0926986184
  H         2.1753623269        1.8880647759        1.1067684205
  H         3.8642562401        1.8961950760        1.1491293793
  H         2.0668495294        3.1271542040        3.1711789902
  H         3.7677903127        2.7316157005        3.4743520101
  H         2.5923020220        1.4324019756        3.3160309913
 Pb         5.3621336755       -0.1771697311       -0.2400295948
 Br         8.2315688809       -0.2452415724       -0.2177022624
 Br         5.3844055077        2.2850711577       -1.2920977523
 Br         5.4356452481        0.7789308930        2.4314999579
  C         8.0417994299        2.4446468288        3.0799695812
  N         8.0201953298        2.3385184866        1.6220172397
  H         8.0821407553        3.2621345416        1.1482617273
  H         7.1477114236        1.9149554095        1.2549660346
  H         8.8129006743        1.7652478491        1.2860071571
  H         7.2193417894        3.0194642626        3.4482042221
  H         8.9574304624        2.9042489035        3.4089564642
  H         7.8891459594        1.4655416566        3.5170679169
 Pb        -0.3271878902        4.9453462621       -0.1194314178
 Br         2.5141019284        5.0164298195        0.1180416644
 Br        -0.5098486622        7.4304562950       -1.2542243331
 Br        -0.4975522541        5.8014318498        2.4669227269
  C         2.1745506002        7.4643638755        2.9502697134
  N         2.0595034429        7.5815808857        1.5137642602
  H         2.1208678969        8.5532271932        1.1907545608
  H         1.1978168472        7.1629853993        1.1066091736
  H         2.8690306852        7.0783346121        1.1089263054
  H         1.3225144521        7.8298044480        3.4984417458
  H         3.0736855964        7.9761085430        3.2659653211
  H         2.2272946116        6.4098266333        3.1958385003
 Pb         5.3106752138        4.8079949152       -0.2331423194
 Br         8.2124330441        4.7387225740       -0.4674032413
 Br         5.2833509471        7.3744556541        0.9051609375
 Br         5.5555461622        3.9650268152        2.4005147096
  C         8.2809965013        7.3937789000        3.0085116888
  N         8.3651186104        7.2900364599        1.5305970744
  H         8.3156784151        8.2355231141        1.0931761199
  H         7.5590786766        6.7560390418        1.1689103448
  H         9.2314930321        6.8509100868        1.1776561168
  H         7.6432745442        8.2413057914        3.2367932471
  H         9.2390338086        7.5369686533        3.4865981450
  H         7.8250249484        6.4867884127        3.3952811893
 Pb        -0.2286630119       -0.2061835261        5.0220302989
 Br         2.5788039675       -0.2766008497        4.9854670458
 Br        -0.1112891578        2.3394481036        3.9234258418
 Br        -0.1838462855        0.8266404762        7.6432573257
  C         2.4571490391        2.4514242334        8.2113551639
  N         2.3521123971        2.6734284007        6.7490780391
  H         2.2019534759        3.6734826174        6.5043277609
  H         1.5661109063        2.1491188299        6.3155259505
  H         3.2352266161        2.3931389375        6.2918038344
  H         1.5158689638        2.4964170422        8.7432562129
  H         3.0988460347        3.2216349153        8.6141559184
  H         2.9106865889        1.4803653267        8.3598067232
 Pb         5.4036456989       -0.2711522881        5.0699517405
 Br         8.2599773831       -0.1477166081        4.9985347663
 Br         5.4671824021        2.2580001804        6.0909410250
 Br         5.2254100797       -1.2051125462        7.6498755256
  C         8.2950916765        2.1107119732        8.2445414911
  N         8.5516963212        2.2498301487        6.8137253562
  H         8.5126845179        3.2473591964        6.5399161769
  H         7.7856770756        1.7683844555        6.3127311172
  H         9.4519503260        1.8732286705        6.4697653522
  H         7.6735576067        2.9421045034        8.5157738027
  H         9.1812728579        2.1147457442        8.8696789086
  H         7.6887517472        1.2352704894        8.4038325715
 Pb        -0.2792068875        4.7910606808        5.0818477164
 Br         2.5514443024        4.9441347645        4.7024878772
 Br        -0.5157047350        7.3517932120        6.1685192672
 Br        -0.1537384785        3.8557128081        7.6759104437
  C         2.5095486851        6.9023256201        8.1546588247
  N         2.5699191899        7.3208335034        6.7456926110
  H         2.3937958730        8.3369087806        6.6255297504
  H         1.8409273619        6.8319609663        6.1985226355
  H         3.4852727538        7.1150002400        6.2958337028
  H         1.6271863690        7.3406294468        8.5995901138
  H         3.3827560911        7.2332055133        8.7104639269
  H         2.4032248881        5.8087838296        8.1874142752
 Pb         5.3929637415        4.8562003183        4.9917440239
 Br         8.1892402776        4.8231775214        5.2924858730
 Br         5.2856082521        7.3863640866        3.8642178844
 Br         5.0742069621        5.7277859246        7.5772775912
  C         7.7107150362        6.9942281902        8.1017937809
  N         7.6362261697        7.5026124607        6.7222846017
  H         7.5177030424        8.5322007468        6.6896003765
  H         6.8610401933        7.0896630706        6.1679922376
  H         8.5271829188        7.2782794925        6.2482195414
  H         7.0797701672        7.5374082526        8.7879548946
  H         8.7362164484        7.0562743875        8.4216925054
  H         7.4121066578        5.9530255410        8.0724167425
      96
 i =       63, E =      -805.9924136931
 Pb        -0.2851473567       -0.1411085648       -0.1807857209
 Br         2.5625879344       -0.1713090485       -0.3895910441
 Br        -0.1086608707        2.3926571804        0.9855669997
 Br        -0.3990181426       -1.1495356201        2.4280973232
  C         2.9006500595        2.4154006871        2.9601549374
  N         3.0675829072        2.3430995785        1.4929114223
  H         3.0710468110        3.3045549083        1.0972966285
  H         2.2368434466        1.8682321208        1.1069432151
  H         3.9352818322        1.8886943721        1.1570714239
  H         2.1095377032        3.1512228661        3.1584129868
  H         3.8204752614        2.7183526061        3.4592287013
  H         2.6167679461        1.4297201671        3.3191540194
 Pb         5.4298089144       -0.2475470006       -0.1772706768
 Br         8.2673848000       -0.2578074093       -0.1749626229
 Br         5.4715398150        2.3282336145       -1.3184834123
 Br         5.5232107118        0.7729920993        2.4657889307
  C         8.1761153482        2.4634485150        3.0808917345
  N         8.1405741580        2.3570301934        1.6153415058
  H         8.2501319115        3.2791500092        1.1576572185
  H         7.2591066032        1.9301667251        1.2602450726
  H         8.9444525434        1.7663623876        1.3035990717
  H         7.3501179368        3.0377705870        3.4568806378
  H         9.1057377408        2.9301112229        3.3894183441
  H         8.0668292959        1.4818753540        3.5153966839
 Pb        -0.3231049005        4.9313894747       -0.1199703216
 Br         2.5308452069        5.0178831846        0.1434064329
 Br        -0.5178812258        7.5202517553       -1.2622026644
 Br        -0.4608235790        5.8534706490        2.4853529479
  C         2.1998940089        7.5105042419        2.9525053142
  N         2.0960315033        7.6494154392        1.5160651182
  H         2.1479657413        8.6224382326        1.2025378211
  H         1.2120574409        7.2268534587        1.1343370521
  H         2.8957079800        7.1350859466        1.0985966556
  H         1.3529779190        7.8757893864        3.5176691953
  H         3.1085377167        8.0467714382        3.2448562990
  H         2.2905258995        6.4535886035        3.1896580423
 Pb         5.4099055950        4.9212386471       -0.2211406859
 Br         8.3337905819        4.7894274921       -0.3999840175
 Br         5.3511206460        7.4403951959        0.9499104131
 Br         5.6248716560        3.9237450017        2.3919119112
  C         8.3867516708        7.4401055302        3.0080478676
  N         8.4978402433        7.3386123065        1.5358218048
  H         8.4583814581        8.2804045257        1.1002591844
  H         7.6959635957        6.7838930978        1.1765891734
  H         9.3784803967        6.8951613799        1.1975727896
  H         7.7508674157        8.3052619834        3.2240924456
  H         9.3654463067        7.5748438437        3.4775518543
  H         7.9512550982        6.5325932230        3.4040223441
 Pb        -0.2673006325       -0.1900424249        5.0610177836
 Br         2.6187116725       -0.1894269775        5.0042018202
 Br        -0.0839798589        2.3127513565        3.8891195121
 Br        -0.1411402482        0.8096422425        7.6789564851
  C         2.5111820003        2.4667066716        8.2157174046
  N         2.3828599467        2.6827755896        6.7538110078
  H         2.2397695666        3.6779977123        6.5153807110
  H         1.5893270377        2.1494165411        6.3334065050
  H         3.2757359966        2.4059598577        6.3039159396
  H         1.5602963909        2.4996306672        8.7427300153
  H         3.1515046133        3.2521228657        8.6048610444
  H         2.9895784456        1.4930196707        8.3850429737
 Pb         5.4756469005       -0.2252382102        5.0034293806
 Br         8.3519006678       -0.1717513423        5.0334173879
 Br         5.5850675977        2.3702738290        6.1621530112
 Br         5.2860092892       -1.2450564267        7.6441819105
  C         8.4186629133        2.1283190687        8.2404577175
  N         8.7031010250        2.2660345352        6.8054714400
  H         8.6666229078        3.2629899976        6.5396410900
  H         7.9330269959        1.7791818946        6.3123866034
  H         9.6124698578        1.8709865834        6.4814805126
  H         7.7983344503        2.9722400861        8.5105308857
  H         9.3278334541        2.1107323406        8.8618603018
  H         7.8233516850        1.2428535355        8.4116607710
 Pb        -0.2634487526        4.8674628071        5.0673226318
 Br         2.5693295816        4.9425091894        4.7336172838
 Br        -0.4528566634        7.4146419773        6.1845240644
 Br        -0.1613008659        3.8897639652        7.7314391476
  C         2.5424331507        6.9580715456        8.1584901202
  N         2.6128953303        7.3818412344        6.7514689028
  H         2.4189051627        8.3958803243        6.6467136941
  H         1.8774943409        6.8732634943        6.2226029019
  H         3.5403577813        7.1681575389        6.3199219742
  H         1.6648039173        7.4028140115        8.6061700518
  H         3.4237375516        7.2733785664        8.7163527795
  H         2.4236350659        5.8666190427        8.2142504553
 Pb         5.4449945946        4.8754584277        5.0000491207
 Br         8.3303142628        4.8828191621        5.3086515403
 Br         5.3339520608        7.4001498620        3.8533786013
 Br         5.1377931980        5.7840672338        7.6041332032
  C         7.8319583365        7.0489275108        8.1039357177
  N         7.7391828228        7.5575523488        6.7203763685
  H         7.6645135157        8.5841763201        6.7063149092
  H         6.9519765772        7.1484606882        6.1715158085
  H         8.6461070615        7.3326131246        6.2614287569
  H         7.1817012583        7.5804496438        8.7805346165
  H         8.8807830601        7.0810424558        8.4276653782
  H         7.5373134695        6.0060185009        8.0704207347
      96
 i =       64, E =      -806.0129624931
 Pb        -0.2917469533       -0.1585613507       -0.1612605632
 Br         2.5601611544       -0.1804643851       -0.3903503882
 Br        -0.1159802562        2.4019326076        0.9988128787
 Br        -0.4216504055       -1.1588519161        2.4383607364
  C         2.8973211130        2.3940923851        2.9437716578
  N         3.0737094053        2.3254627339        1.4731522627
  H         3.0663012871        3.2807590329        1.0852695482
  H         2.2472291186        1.8210408080        1.0916816327
  H         3.9419095732        1.8443840784        1.1530156912
  H         2.1077512266        3.1217856323        3.1388556510
  H         3.8146112110        2.6834370755        3.4514375143
  H         2.5876695209        1.4118125142        3.3120255493
 Pb         5.3719979058       -0.1929620853       -0.1864146544
 Br         8.2743890916       -0.2773827226       -0.1871462178
 Br         5.4556319666        2.3403035644       -1.3423684855
 Br         5.5214507352        0.8022486188        2.4413249420
  C         8.1560146504        2.4412392433        3.0872036367
  N         8.1191395205        2.3241180361        1.6086187670
  H         8.2318470567        3.2444007562        1.1365535844
  H         7.2319181462        1.9176841104        1.2512722183
  H         8.9115913638        1.7424883147        1.2867723166
  H         7.3209518693        3.0206826658        3.4519733935
  H         9.0927487188        2.9247681144        3.3720487344
  H         8.0595490983        1.4607065180        3.5085630294
 Pb        -0.3433304868        4.9112474105       -0.1426169975
 Br         2.5412922583        4.9883239276        0.1325660429
 Br        -0.5362191656        7.4013002430       -1.3343292117
 Br        -0.4697852160        5.8756987234        2.4985372540
  C         2.1990582971        7.4572074322        2.9658621390
  N         2.0614777710        7.5787861230        1.5066930023
  H         2.1326891633        8.5534354270        1.1804378902
  H         1.1833112566        7.1851726971        1.1115472835
  H         2.8645157406        7.0872900837        1.0812993643
  H         1.3325809612        7.8207100785        3.5054458435
  H         3.1053390119        8.0038283910        3.2490740575
  H         2.2965680977        6.4055819268        3.1691534873
 Pb         5.4159941212        4.8361667785       -0.2040641072
 Br         8.2820200986        4.7429434568       -0.4238879495
 Br         5.3280155085        7.3510813763        0.9543349224
 Br         5.6155315659        3.8841156870        2.3719972064
  C         8.3614146997        7.3900195789        3.0125212256
  N         8.4852382875        7.2703713982        1.5289091938
  H         8.4314844468        8.2083298187        1.0774187423
  H         7.6871647845        6.7218292752        1.1630676489
  H         9.3683911637        6.8316024746        1.1969220802
  H         7.7131980576        8.2329597925        3.2126616108
  H         9.3488582906        7.5232444461        3.4688263821
  H         7.8998555938        6.4865310899        3.3895490022
 Pb        -0.2664130660       -0.1974725779        5.0434737562
 Br         2.6198649341       -0.1858726461        4.9872087274
 Br        -0.1225842848        2.2909442833        3.8735829059
 Br        -0.1728382526        0.8257461781        7.6131165985
  C         2.5172280490        2.4499078964        8.2066379277
  N         2.3579724691        2.6445823785        6.7321058489
  H         2.2252804191        3.6349125432        6.4830364463
  H         1.5706874889        2.1261825974        6.3021551320
  H         3.2537340773        2.3830860853        6.2750992613
  H         1.5429488366        2.4793811556        8.7037624769
  H         3.1598018116        3.2453697550        8.5768675136
  H         2.9958112532        1.4868018940        8.3450311867
 Pb         5.4673362721       -0.2483910034        5.0199646433
 Br         8.3169752623       -0.2025938451        5.0227436989
 Br         5.5727180878        2.3156107804        6.1568384282
 Br         5.2806604302       -1.2672503046        7.6208156364
  C         8.3960639044        2.0983432667        8.2325479075
  N         8.7001908680        2.2270015987        6.7833658259
  H         8.6587066305        3.2228149915        6.4868567389
  H         7.9352237854        1.7617420318        6.2716888438
  H         9.6040240673        1.8502828771        6.4487981959
  H         7.7754454992        2.9771777859        8.4829176482
  H         9.3120019724        2.1023163195        8.8226137189
  H         7.7963182838        1.2160697101        8.3668839910
 Pb        -0.2619155904        4.8115203876        5.0817351064
 Br         2.5768025559        4.9022314036        4.6975818355
 Br        -0.4670732154        7.3766269857        6.2185167981
 Br        -0.1983747103        3.8817497307        7.6743289998
  C         2.5258839113        6.9054689035        8.1491459877
  N         2.6073094514        7.3204389503        6.7295757382
  H         2.4038644991        8.3296542900        6.6047445798
  H         1.8763528148        6.8185266064        6.1936084391
  H         3.5336459944        7.1178609271        6.2929904132
  H         1.6397877666        7.3593432399        8.5812074175
  H         3.4217554397        7.2140517921        8.6908366267
  H         2.4019987423        5.8231512736        8.1809732207
 Pb         5.4237468024        4.8740692561        4.9766018336
 Br         8.2982311661        4.8532700037        5.2938460430
 Br         5.3004379579        7.3635245264        3.8351304301
 Br         5.1452678161        5.8229251271        7.5914548628
  C         7.7944196746        6.9757564963        8.0785648601
  N         7.7166102212        7.5012561071        6.6951690989
  H         7.6304106837        8.5236616343        6.6675947953
  H         6.9201334905        7.1055446612        6.1505018292
  H         8.6075683074        7.2718900055        6.2184248881
  H         7.1442663513        7.5267021430        8.7536442631
  H         8.8477973920        7.0226721789        8.3878631793
  H         7.5031608318        5.9391615058        8.0313637271
      96
 i =       65, E =      -806.0156178123
 Pb        -0.3257863831       -0.1581819244       -0.1544660345
 Br         2.5217871234       -0.1934054512       -0.3819213874
 Br        -0.1242165988        2.3748594604        0.9587941888
 Br        -0.4305763213       -1.1419288921        2.4236004929
  C         2.8765741958        2.3826504712        2.9503251116
  N         3.0457576353        2.3246860225        1.4758484262
  H         3.0439687284        3.2850349023        1.0764832394
  H         2.2349239795        1.8200264046        1.0743972532
  H         3.9154708879        1.8518907143        1.1566600573
  H         2.0833896317        3.1109956895        3.1376826017
  H         3.7903114505        2.6719809953        3.4595279266
  H         2.5594341396        1.3998175848        3.2901265095
 Pb         5.4127362706       -0.1861163548       -0.2002270976
 Br         8.2288110792       -0.2902269122       -0.2002791495
 Br         5.4315010027        2.3119348574       -1.3342396314
 Br         5.4958398217        0.7870465455        2.4452760377
  C         8.1262823817        2.4445459182        3.0800463767
  N         8.0874354205        2.3404150978        1.5964408821
  H         8.1908862437        3.2653114778        1.1407427497
  H         7.1973967089        1.9327403618        1.2434060681
  H         8.8707389156        1.7424279864        1.2735676018
  H         7.2921587560        3.0138990336        3.4574858737
  H         9.0514211088        2.9343782997        3.3701337259
  H         8.0349174725        1.4494720991        3.5152356501
 Pb        -0.3174654903        4.9237021115       -0.1281147730
 Br         2.5251998821        5.0071319890        0.1058458547
 Br        -0.5445148687        7.4622270496       -1.2983370296
 Br        -0.4688243725        5.8652992631        2.5021225310
  C         2.2021676726        7.4679696537        2.9611151803
  N         2.0464089316        7.6021497647        1.4918462248
  H         2.1289834028        8.5831765257        1.1866121446
  H         1.1708515446        7.2089772561        1.0993462459
  H         2.8504188906        7.1010291428        1.0673401779
  H         1.3362949537        7.8223281458        3.5074915471
  H         3.0939530592        8.0141401315        3.2604451246
  H         2.3136750134        6.4074328695        3.1627478787
 Pb         5.3582096903        4.8376918591       -0.1895735714
 Br         8.2349723313        4.7510498661       -0.4359977886
 Br         5.2995085244        7.4123037237        0.9188181077
 Br         5.5976258094        3.9171854308        2.3922952144
  C         8.3103061614        7.3911560736        3.0140406558
  N         8.4384274026        7.2831963393        1.5281258387
  H         8.3744074306        8.2254104590        1.0773630879
  H         7.6471010626        6.7333504616        1.1531533319
  H         9.3265065791        6.8525227745        1.2050143550
  H         7.6550667971        8.2301679578        3.2136378002
  H         9.2853294704        7.5375138916        3.4755770840
  H         7.8318587214        6.4804866693        3.3746483957
 Pb        -0.2555177148       -0.1969293414        5.0245088662
 Br         2.5894106974       -0.1843724779        4.9917049948
 Br        -0.1595216835        2.3237419274        3.9260678444
 Br        -0.1983821473        0.8029075492        7.6368280210
  C         2.5067343223        2.4467836558        8.1987994827
  N         2.3527726235        2.6433380007        6.7224538631
  H         2.2163332352        3.6369986562        6.4813282545
  H         1.5601167196        2.1255399219        6.2993626388
  H         3.2397844868        2.3745087630        6.2562077326
  H         1.5397323948        2.4862536180        8.6995296831
  H         3.1577262906        3.2363481746        8.5625478680
  H         2.9929229738        1.4812129710        8.3243739923
 Pb         5.4301016718       -0.2293349130        5.0711026914
 Br         8.3141501653       -0.2317838219        5.0294825229
 Br         5.5550388860        2.3252317455        6.1036749030
 Br         5.2638164215       -1.2315682181        7.6376683676
  C         8.3601509086        2.1146097482        8.2134705192
  N         8.6496953351        2.2449868951        6.7548991251
  H         8.6157359849        3.2427035458        6.4704999049
  H         7.8907559883        1.7646644033        6.2410470374
  H         9.5621862142        1.8610846103        6.4382750367
  H         7.7341387441        2.9583186932        8.4805225612
  H         9.2651645279        2.1151093980        8.8160518461
  H         7.7501387205        1.2170663389        8.3490037819
 Pb        -0.2977915172        4.8309243468        5.0573814691
 Br         2.5741757633        4.9105109895        4.6941028317
 Br        -0.4810813416        7.3815054406        6.1850035136
 Br        -0.2216524814        3.8936832847        7.6904642324
  C         2.5080944395        6.9241648274        8.1493870326
  N         2.5863060316        7.3426612645        6.7219193928
  H         2.3934361969        8.3536290377        6.5869432518
  H         1.8616079000        6.8405329984        6.1791251027
  H         3.5118848884        7.1405967895        6.2870398967
  H         1.6239543811        7.3871408385        8.5799531041
  H         3.4067653038        7.2261071137        8.6897942619
  H         2.3761395509        5.8413908971        8.1642462191
 Pb         5.4123860038        4.8623200987        5.0113444579
 Br         8.2681057427        4.8700451859        5.2851861766
 Br         5.2497092397        7.3809136536        3.8361709038
 Br         5.1445495627        5.8295225375        7.5847780197
  C         7.7630965387        6.9729834026        8.0695834392
  N         7.6982292987        7.5175950429        6.6867917293
  H         7.5981822964        8.5438120829        6.6602570199
  H         6.8933843130        7.1332559176        6.1477479361
  H         8.5733284313        7.2795811656        6.1955129617
  H         7.1066915405        7.5291288497        8.7443098358
  H         8.8009579980        7.0433679248        8.3843238811
  H         7.4710441837        5.9328756778        8.0114752271
      96
 i =       66, E =      -806.0230666459
 Pb        -0.3241843878       -0.1510598348       -0.1496832314
 Br         2.5225968399       -0.1798614812       -0.3695457955
 Br        -0.1189623171        2.4021127423        0.9836318390
 Br        -0.4299247751       -1.1546946320        2.4343829387
  C         2.8752978918        2.3762135268        2.9441101821
  N         3.0544833324        2.3189372333        1.4736168215
  H         3.0550071395        3.2795085004        1.0751341969
  H         2.2531528428        1.8159951873        1.0664921578
  H         3.9295040450        1.8626634501        1.1622468923
  H         2.0924285328        3.1137398654        3.1297146489
  H         3.7876376573        2.6556374855        3.4584049570
  H         2.5505148426        1.3954338791        3.2744679560
 Pb         5.3976223913       -0.1816565330       -0.1677831397
 Br         8.2596733954       -0.2910281701       -0.1920311536
 Br         5.4509170724        2.3492834795       -1.3155017509
 Br         5.5078380522        0.7803085416        2.4464775946
  C         8.1578540435        2.4484828587        3.0743846213
  N         8.1056410993        2.3543256349        1.5972008578
  H         8.2265556982        3.2806763832        1.1443333321
  H         7.2168450752        1.9523310604        1.2437519866
  H         8.8797051238        1.7428330597        1.2754390773
  H         7.3232453055        3.0061708774        3.4579010316
  H         9.0713575416        2.9551754283        3.3582680950
  H         8.0896265789        1.4494760881        3.5070858535
 Pb        -0.3327227248        4.9556057824       -0.1162707255
 Br         2.5136141550        5.0220628416        0.1196202541
 Br        -0.5396472519        7.4702428372       -1.2605320086
 Br        -0.4497159205        5.8749986644        2.4971699588
  C         2.2022516449        7.4917518331        2.9486889167
  N         2.0527519819        7.6470808144        1.4897496908
  H         2.1292322744        8.6295425159        1.1981359537
  H         1.1712788848        7.2459305019        1.1117301530
  H         2.8436987755        7.1300421770        1.0580550448
  H         1.3485848272        7.8380434609        3.5137319863
  H         3.0854181693        8.0537295691        3.2445384117
  H         2.3431558552        6.4272671617        3.1592714072
 Pb         5.3829533717        4.8752325059       -0.2118678852
 Br         8.2608501598        4.7767423454       -0.4042158841
 Br         5.3083667787        7.4252526607        0.9395748205
 Br         5.5951166885        3.9172612140        2.3876392469
  C         8.3142520741        7.4078685247        3.0050975138
  N         8.4529326072        7.3086767160        1.5288867937
  H         8.3998292217        8.2493636435        1.0877636102
  H         7.6719572512        6.7460990159        1.1517991704
  H         9.3472999669        6.8819697991        1.2188892014
  H         7.6655256758        8.2587788116        3.2048506349
  H         9.2779851438        7.5600781840        3.4776179835
  H         7.8501160364        6.4966218953        3.3680973985
 Pb        -0.2555571071       -0.1904221851        5.0355657119
 Br         2.5898826681       -0.1534596524        5.0026942930
 Br        -0.1644056551        2.3372860342        3.9065219461
 Br        -0.1779953868        0.8205519437        7.6257916478
  C         2.5145495356        2.4521966124        8.1788824241
  N         2.3667716038        2.6546169595        6.7135371641
  H         2.2155227027        3.6486215470        6.4782536963
  H         1.5663830623        2.1216608679        6.3112848643
  H         3.2425497002        2.3699626015        6.2449272146
  H         1.5637867643        2.4901603388        8.6973908229
  H         3.1592086245        3.2443947429        8.5410664722
  H         3.0117753775        1.4871546792        8.3238337795
 Pb         5.4406585873       -0.2330901569        5.0260831099
 Br         8.3125856350       -0.2379372181        5.0349084220
 Br         5.5938997970        2.3452151327        6.1302240413
 Br         5.2680141599       -1.2305442506        7.6307539364
  C         8.3784741948        2.1230168400        8.1889268569
  N         8.6688374406        2.2643712057        6.7391679604
  H         8.6500311781        3.2608335849        6.4620298609
  H         7.9186656358        1.7683716755        6.2264056435
  H         9.5837477730        1.8662953757        6.4387604247
  H         7.7577282743        2.9605014498        8.4635064736
  H         9.2758840999        2.1184427931        8.8037475061
  H         7.7919304056        1.2212370292        8.3321862633
 Pb        -0.2892655350        4.8572780267        5.0667971892
 Br         2.5720621832        4.9182455615        4.7164709319
 Br        -0.4540639283        7.4194464364        6.1644493998
 Br        -0.2088172168        3.8732372228        7.6821374134
  C         2.5100136686        6.9584288450        8.1371822063
  N         2.5901495111        7.3812755126        6.7152566329
  H         2.3970711708        8.3914084973        6.5867114886
  H         1.8713834410        6.8649252788        6.1777888667
  H         3.5177430437        7.1724609625        6.2928788193
  H         1.6387231197        7.4294868459        8.5747861698
  H         3.4018866537        7.2517580793        8.6866405925
  H         2.3646092947        5.8739738474        8.1662795043
 Pb         5.4253617372        4.9058180810        5.0087605905
 Br         8.2775830494        4.9025622353        5.2855471110
 Br         5.2442141598        7.4216180189        3.8611845568
 Br         5.1369005339        5.8216157798        7.5863820005
  C         7.7869183759        7.0011265340        8.0565276897
  N         7.7066229516        7.5438046210        6.6760999213
  H         7.6321335622        8.5717719680        6.6705632640
  H         6.8988740234        7.1712187989        6.1379497516
  H         8.5838393245        7.3026483274        6.1899445053
  H         7.1223455910        7.5356836361        8.7288019445
  H         8.8178410648        7.0659993555        8.3815907261
  H         7.4942649681        5.9581649523        7.9976498649
      96
 i =       67, E =      -806.0276019987
 Pb        -0.3039615776       -0.1558402048       -0.1529356491
 Br         2.5500267856       -0.1559297283       -0.3642196257
 Br        -0.1148845430        2.4090376914        0.9962627444
 Br        -0.4389004035       -1.1595951387        2.4520279493
  C         2.8718091558        2.3604482887        2.9320172661
  N         3.0736165382        2.3101807010        1.4627044482
  H         3.0686457327        3.2671437408        1.0710446716
  H         2.2786694338        1.7902158529        1.0570247751
  H         3.9558158877        1.8578966061        1.1655772744
  H         2.1042486102        3.1058557810        3.1235591291
  H         3.7835792818        2.6213985478        3.4611554334
  H         2.5277135637        1.3815445124        3.2666450692
 Pb         5.3853547242       -0.2026871885       -0.1870596322
 Br         8.2495423721       -0.2900688107       -0.1892360567
 Br         5.4714212900        2.3404322790       -1.2993610957
 Br         5.5344093161        0.8109069186        2.4701308207
  C         8.1919046194        2.4424316401        3.0850029450
  N         8.1293089495        2.3461339069        1.6021765900
  H         8.2723055898        3.2728648090        1.1409633892
  H         7.2358072786        1.9703883964        1.2431933631
  H         8.8909456676        1.7375461911        1.2706440455
  H         7.3470680093        2.9908926943        3.4654905310
  H         9.1040709549        2.9749215391        3.3440570466
  H         8.1658829532        1.4450687480        3.4912223687
 Pb        -0.3442551608        4.9442612006       -0.1134060858
 Br         2.5472134596        5.0152117903        0.1330176249
 Br        -0.5501326921        7.4685105438       -1.2766959628
 Br        -0.4365397486        5.9010228410        2.5036525714
  C         2.2060993627        7.4886931393        2.9551651858
  N         2.0522029462        7.6547193639        1.4963931146
  H         2.1269669478        8.6389559040        1.2027435210
  H         1.1639823456        7.2671198153        1.1214274481
  H         2.8275327627        7.1447035125        1.0415937707
  H         1.3501847281        7.8232846645        3.5242363047
  H         3.0864710210        8.0797028145        3.2308880213
  H         2.3772012502        6.4287457958        3.1440049741
 Pb         5.3982098378        4.8899191197       -0.1797095837
 Br         8.2647054054        4.7816968410       -0.3868943048
 Br         5.3202634633        7.4209746817        0.9609526641
 Br         5.5994773036        3.9207110914        2.4056544076
  C         8.3146423751        7.4065174233        3.0051656195
  N         8.4761281346        7.3039259043        1.5296189551
  H         8.4276002631        8.2414758404        1.0875978335
  H         7.7071959772        6.7308002676        1.1450107731
  H         9.3788177135        6.8848747081        1.2335234735
  H         7.6660160326        8.2526720700        3.2007796225
  H         9.2801283648        7.5510669619        3.4862314561
  H         7.8599737170        6.4962500106        3.3655543269
 Pb        -0.2758898639       -0.1850629624        5.0381191300
 Br         2.6010731823       -0.1179239252        5.0120284611
 Br        -0.1705002763        2.3285167998        3.8925596222
 Br        -0.1604791949        0.8378594529        7.6375390502
  C         2.5416250192        2.4498045937        8.1753926584
  N         2.3695998788        2.6415755915        6.7096140996
  H         2.2150947819        3.6336344431        6.4695259534
  H         1.5655368902        2.1109382003        6.3174427743
  H         3.2430040828        2.3601610886        6.2349507459
  H         1.5866059519        2.4770833683        8.6960369945
  H         3.1767706389        3.2534566832        8.5326281894
  H         3.0313398089        1.4921453290        8.3258128926
 Pb         5.4519675501       -0.2123056749        5.0391046581
 Br         8.3187340925       -0.2466466435        5.0384810788
 Br         5.6386083665        2.3517713416        6.1425828369
 Br         5.2758103761       -1.2242123039        7.6348219442
  C         8.3997461905        2.1097162408        8.1849856256
  N         8.7082841242        2.2586101872        6.7380235536
  H         8.6919564560        3.2535139535        6.4421541570
  H         7.9664179956        1.7734492793        6.2113812450
  H         9.6157502882        1.8671802459        6.4343063521
  H         7.7796046631        2.9786182405        8.4467084429
  H         9.3006793197        2.1150420990        8.7906615554
  H         7.8332450974        1.2067984454        8.3130191041
 Pb        -0.2570812834        4.8604927520        5.0882438241
 Br         2.5701513920        4.9084355505        4.7332894318
 Br        -0.4249135434        7.4184979501        6.1950117574
 Br        -0.2164700184        3.8760745148        7.6903249475
  C         2.5066019720        6.9705388459        8.1361343626
  N         2.6001889909        7.3948202668        6.7141806344
  H         2.3957190569        8.4019246545        6.5842016096
  H         1.8868204202        6.8675611870        6.1789206174
  H         3.5293793105        7.1838608670        6.2994798971
  H         1.6461252101        7.4555908151        8.5774409569
  H         3.4009356404        7.2515738853        8.6880818007
  H         2.3443545235        5.8889784301        8.1712141014
 Pb         5.4074964174        4.8885014409        4.9718266780
 Br         8.3029434097        4.9258085451        5.2884287194
 Br         5.2385612614        7.4106577132        3.8658017130
 Br         5.1314175459        5.8543554494        7.5933422595
  C         7.8045035107        6.9984017261        8.0510713834
  N         7.7165126635        7.5440956389        6.6714527591
  H         7.6701883146        8.5713445696        6.6815307154
  H         6.9033699719        7.1883751226        6.1300438801
  H         8.5926121514        7.2989172785        6.1808158795
  H         7.1320805108        7.5175549931        8.7233969898
  H         8.8438592650        7.0542988858        8.3769802211
  H         7.5248771863        5.9564204718        7.9821678605
      96
 i =       68, E =      -806.0358779815
 Pb        -0.3176909368       -0.1522952429       -0.1428018664
 Br         2.5388191781       -0.1525949224       -0.3592293242
 Br        -0.1089872189        2.3972214497        0.9836599782
 Br        -0.4567437355       -1.1526648196        2.4434198224
  C         2.8617065604        2.3414008601        2.9277414852
  N         3.0782714784        2.3015810475        1.4571942869
  H         3.0677667108        3.2569948252        1.0621715507
  H         2.2920411091        1.7681436456        1.0424237000
  H         3.9686079091        1.8494669037        1.1711684570
  H         2.0979305325        3.0975983174        3.1159568718
  H         3.7756859406        2.5885167660        3.4670835125
  H         2.4985511752        1.3651150281        3.2489291796
 Pb         5.3976610337       -0.1839201629       -0.1616712149
 Br         8.2687702469       -0.2960669857       -0.1973545411
 Br         5.4759628373        2.3472093992       -1.2938152137
 Br         5.5473472188        0.8132199629        2.4689546625
  C         8.2078931020        2.4414528009        3.0790491370
  N         8.1405814716        2.3454895496        1.5889098541
  H         8.2904310479        3.2714097590        1.1457399977
  H         7.2307104496        1.9794208834        1.2424849646
  H         8.8970263506        1.7218163273        1.2590112512
  H         7.3547349402        2.9698128666        3.4718968025
  H         9.1132831290        2.9875872843        3.3331275625
  H         8.2174271372        1.4382696519        3.4895279869
 Pb        -0.3364175061        4.9360837144       -0.1095044325
 Br         2.5311685389        5.0150181697        0.1339896018
 Br        -0.5704880496        7.4653851083       -1.2889267513
 Br        -0.4294130659        5.9032047532        2.5150696554
  C         2.2177148487        7.4821835445        2.9581741091
  N         2.0382720332        7.6498356847        1.4913139009
  H         2.1261182600        8.6366945381        1.2073950127
  H         1.1453637381        7.2751538043        1.1165312351
  H         2.8140331994        7.1474947327        1.0273947728
  H         1.3498655105        7.7958005400        3.5274698499
  H         3.0909480040        8.0855999804        3.2311246819
  H         2.4082750856        6.4256121591        3.1269490629
 Pb         5.3956291927        4.8741966663       -0.1835534883
 Br         8.2807222312        4.7707045360       -0.3960387313
 Br         5.3220430795        7.4217490417        0.9636946169
 Br         5.6077968546        3.9092479078        2.4082588996
  C         8.3023064239        7.3946925771        3.0076079644
  N         8.4829955752        7.2921187324        1.5294047797
  H         8.4260896760        8.2292099558        1.0795096799
  H         7.7225399316        6.7125439970        1.1345511498
  H         9.3940706157        6.8796159255        1.2458308038
  H         7.6453596866        8.2327522679        3.1969770174
  H         9.2710582737        7.5351219308        3.4950704472
  H         7.8332460605        6.4819734817        3.3591836037
 Pb        -0.2824181128       -0.1847915576        5.0466999971
 Br         2.5986856605       -0.1044535665        5.0151455204
 Br        -0.1857840253        2.3302261222        3.9128538049
 Br        -0.1610218562        0.8234685152        7.6414336497
  C         2.5607734416        2.4448940661        8.1726358523
  N         2.3636681952        2.6223465923        6.7016099914
  H         2.2165921245        3.6127868698        6.4605758389
  H         1.5575447950        2.0983444191        6.3126392103
  H         3.2397903953        2.3484218591        6.2195286202
  H         1.5953642250        2.4666025862        8.6887373731
  H         3.1971921546        3.2529694050        8.5215124189
  H         3.0533548954        1.4917741254        8.3147052807
 Pb         5.4612075091       -0.2132615471        5.0363942125
 Br         8.3272311249       -0.2607380777        5.0377887568
 Br         5.6540873142        2.3543778885        6.1395909305
 Br         5.2785073334       -1.2318716453        7.6382852102
  C         8.4115262095        2.1121682682        8.1717361382
  N         8.7278003175        2.2548016472        6.7185757440
  H         8.7064612072        3.2483913492        6.4211130082
  H         7.9852170407        1.7745302884        6.1876508839
  H         9.6398318968        1.8662349763        6.4238287039
  H         7.7821655763        2.9684742796        8.4329104155
  H         9.3151340868        2.1137382137        8.7799075253
  H         7.8294502717        1.2003248535        8.2940636227
 Pb        -0.2764337833        4.8542239545        5.0871719322
 Br         2.5793403077        4.8981801144        4.7228939665
 Br        -0.4165753114        7.4178539753        6.2140778378
 Br        -0.2364615535        3.8933741800        7.6920588552
  C         2.4962583442        6.9743969157        8.1367206453
  N         2.6009868403        7.3972260030        6.7096494239
  H         2.3903381388        8.4018942608        6.5703396640
  H         1.8913393719        6.8699119110        6.1697493867
  H         3.5358227885        7.1892755242        6.3000675923
  H         1.6377667354        7.4741451163        8.5747084823
  H         3.4020664902        7.2416146721        8.6839028428
  H         2.3182352775        5.8972243639        8.1611035587
 Pb         5.4276671932        4.8963899859        5.0029313410
 Br         8.2982310651        4.9289726445        5.2850887844
 Br         5.2188098600        7.4175325199        3.8676189225
 Br         5.1398032662        5.8561327699        7.5963391561
  C         7.8058998446        6.9736979998        8.0417188063
  N         7.7252164743        7.5383274909        6.6677312688
  H         7.6868184847        8.5649268729        6.6811890444
  H         6.9026996896        7.1956848158        6.1270274914
  H         8.5925876760        7.2840877064        6.1627645256
  H         7.1301019554        7.4951126136        8.7186939524
  H         8.8512621281        7.0394016026        8.3641979724
  H         7.5374379947        5.9324228671        7.9614261267
      96
 i =       69, E =      -806.0423833493
 Pb        -0.3393218411       -0.1544442799       -0.1348074609
 Br         2.5261065119       -0.1560725020       -0.3439750095
 Br        -0.0919779186        2.4058277789        1.0026724860
 Br        -0.4952845209       -1.1549415812        2.4660599634
  C         2.8331356728        2.3089008432        2.9197789646
  N         3.0734621412        2.2791684030        1.4505546588
  H         3.0566338294        3.2335974025        1.0422000973
  H         2.3167206189        1.7319769544        1.0067636308
  H         3.9748002780        1.8439611119        1.1820743611
  H         2.0785191153        3.0829844816        3.0947883913
  H         3.7444104452        2.5246786517        3.4776593590
  H         2.4274516310        1.3391011515        3.1973852605
 Pb         5.4027661898       -0.1696053132       -0.1409307945
 Br         8.2466536901       -0.3053362930       -0.2118908536
 Br         5.4660537236        2.3506008801       -1.3057117332
 Br         5.5475823402        0.8185830562        2.4679057194
  C         8.2116604975        2.4361845852        3.0633435421
  N         8.1244536485        2.3501843594        1.5725985493
  H         8.2944415936        3.2769449311        1.1423668950
  H         7.2002223659        2.0059132073        1.2369906615
  H         8.8563194751        1.6948161668        1.2355022756
  H         7.3412747720        2.9225894553        3.4752542452
  H         9.0895994776        3.0275715868        3.3048302948
  H         8.2936429106        1.4215465151        3.4771559978
 Pb        -0.3272991326        4.9541889014       -0.0984742294
 Br         2.5233741511        5.0258226312        0.1417229335
 Br        -0.5997511937        7.4514507022       -1.2525604067
 Br        -0.4084604240        5.8998025743        2.5134714691
  C         2.2225860479        7.4833462564        2.9413410101
  N         2.0004766289        7.6680553068        1.4740713910
  H         2.1076248061        8.6594425673        1.2210481956
  H         1.1025211891        7.2985556747        1.1111230367
  H         2.7701833291        7.1563290960        1.0003212403
  H         1.3500362224        7.7502157981        3.5308234654
  H         3.0667771468        8.1087438218        3.2204581648
  H         2.4684033176        6.4275978316        3.1009180822
 Pb         5.3807583597        4.8751489667       -0.1657824296
 Br         8.2342809763        4.7550222797       -0.4074583996
 Br         5.2995268199        7.4195876243        0.9679880703
 Br         5.5974139036        3.9074532220        2.4078728273
  C         8.2469562392        7.3711824072        3.0050606637
  N         8.4578396728        7.2769689539        1.5315208244
  H         8.3910705030        8.2129095623        1.0678645808
  H         7.7237312988        6.6841868670        1.1122391626
  H         9.3796781886        6.8805411481        1.2731303870
  H         7.5801460117        8.2163147265        3.1760651514
  H         9.2009749727        7.5200506450        3.5107388557
  H         7.7524689445        6.4561464981        3.3333002975
 Pb        -0.2714145741       -0.1841702655        5.0444138289
 Br         2.5877203823       -0.0848635263        5.0144760354
 Br        -0.2236875428        2.3449955574        3.9152918976
 Br        -0.1512048043        0.8272795026        7.6175821912
  C         2.5677369856        2.4370887820        8.1393415386
  N         2.3572120165        2.6091559746        6.6754900765
  H         2.2034680926        3.5973257926        6.4307648314
  H         1.5474428778        2.0674949978        6.3096063899
  H         3.2159525746        2.3192649466        6.1742971491
  H         1.6151404373        2.4598078688        8.6690065781
  H         3.2031771844        3.2545139592        8.4689730263
  H         3.1004521119        1.4884391690        8.2853277043
 Pb         5.4403655049       -0.2042286514        5.0629865532
 Br         8.3074390087       -0.2858631811        5.0239354625
 Br         5.6657616797        2.3604715097        6.1393907828
 Br         5.2591917862       -1.2247546406        7.6402825025
  C         8.3944234039        2.1167223147        8.1222848980
  N         8.7252813274        2.2607700675        6.6701376026
  H         8.7075411052        3.2518406925        6.3750881439
  H         7.9916523394        1.7698161045        6.1320139596
  H         9.6436334403        1.8642642300        6.3998534456
  H         7.7582009836        2.9487267408        8.3884920506
  H         9.2889444186        2.1154682437        8.7421663817
  H         7.8129623631        1.1925887249        8.2365724108
 Pb        -0.3029151603        4.8631163773        5.0821496583
 Br         2.5567325817        4.8871842258        4.7084021152
 Br        -0.4037277418        7.4275879302        6.1965974186
 Br        -0.2583567515        3.8754114139        7.6859100868
  C         2.4676506574        6.9954368001        8.1224489753
  N         2.5882081966        7.4159959330        6.6918131176
  H         2.3755130376        8.4168352241        6.5344930791
  H         1.8973008466        6.8818927639        6.1381091909
  H         3.5292795651        7.2142887980        6.2959437923
  H         1.6216775319        7.5274516681        8.5529709559
  H         3.3842360012        7.2342355020        8.6651766379
  H         2.2496591565        5.9241376584        8.1323380075
 Pb         5.4307461214        4.9030153142        5.0251507497
 Br         8.2874393251        4.9390976580        5.2772487712
 Br         5.1645578119        7.4235575041        3.8614679985
 Br         5.1246924156        5.8586189531        7.5989379139
  C         7.7829978228        6.9335194479        8.0059609231
  N         7.7067690282        7.5364553337        6.6491296693
  H         7.6858089914        8.5649613920        6.6770226088
  H         6.8682161823        7.2264934162        6.1120945578
  H         8.5505181458        7.2608153753        6.1195799797
  H         7.1036656403        7.4505066640        8.6906891998
  H         8.8170184315        7.0274061839        8.3311040120
  H         7.5210524144        5.8890324669        7.9062770528
      96
 i =       70, E =      -806.0513096770
 Pb        -0.3415948773       -0.1487065314       -0.0805471901
 Br         2.5104629742       -0.1519889976       -0.3226952954
 Br        -0.0642574327        2.3918227981        1.0240902484
 Br        -0.5534241014       -1.1576652829        2.4683151272
  C         2.7950421364        2.2685137206        2.9005455139
  N         3.0794069557        2.2485597770        1.4327122383
  H         3.0531500503        3.2003409138        1.0232676061
  H         2.3607200306        1.6766280917        0.9578891968
  H         4.0051090360        1.8422021742        1.2013211324
  H         2.0655550816        3.0608384672        3.0723208151
  H         3.6980094961        2.4254670852        3.5003445516
  H         2.3220917751        1.3078258861        3.1317060491
 Pb         5.3971394186       -0.1534398189       -0.1115338192
 Br         8.2365789619       -0.3152009424       -0.2278715268
 Br         5.4702466401        2.3499004265       -1.2919059970
 Br         5.5659179444        0.8244751224        2.4961054659
  C         8.2422556192        2.4302431608        3.0560488993
  N         8.1224858127        2.3516505327        1.5634879460
  H         8.3329351896        3.2798252689        1.1346704203
  H         7.1808109723        2.0558967474        1.2331300542
  H         8.8131661541        1.6674163603        1.2035586206
  H         7.3384477316        2.8461390825        3.4908774512
  H         9.0788035363        3.1013697211        3.2671083157
  H         8.4438362582        1.4065368635        3.4495502213
 Pb        -0.3359882185        4.9469742239       -0.0881764442
 Br         2.5143703390        5.0486205201        0.1700197935
 Br        -0.6388688253        7.4773023671       -1.2324370764
 Br        -0.3798164315        5.9162185119        2.5511136697
  C         2.2270208338        7.4908991514        2.9272862125
  N         1.9616666661        7.7121268996        1.4680999689
  H         2.0761447567        8.7099187992        1.2436567749
  H         1.0535633028        7.3522815744        1.1213930390
  H         2.7049821107        7.1870453596        0.9590151849
  H         1.3534821992        7.6935937039        3.5491068667
  H         3.0318289907        8.1726497053        3.1973888593
  H         2.5667152509        6.4410550523        3.0637169877
 Pb         5.3657943516        4.8623415036       -0.1513509365
 Br         8.2362892759        4.7436590599       -0.4061106812
 Br         5.2840062409        7.4468473624        1.0048566420
 Br         5.6004191840        3.9069350196        2.4373048983
  C         8.1779687379        7.3552568491        2.9974586210
  N         8.4425668530        7.2647689170        1.5284420705
  H         8.3704204388        8.1968380781        1.0678304610
  H         7.7443167118        6.6442613471        1.0833590274
  H         9.3877075898        6.8924078583        1.3179215235
  H         7.5064725342        8.1964378922        3.1564379527
  H         9.1094250345        7.5006010930        3.5432646211
  H         7.6674584665        6.4390976120        3.3028512818
 Pb        -0.2637146883       -0.1712500301        5.0318301114
 Br         2.5739622543       -0.0488102119        5.0326089281
 Br        -0.2643200640        2.3665408410        3.9230254546
 Br        -0.1092726428        0.8494760988        7.6379859487
  C         2.5993221512        2.4340684894        8.1117794263
  N         2.3559275327        2.5920267977        6.6565664943
  H         2.1856517183        3.5771795900        6.4001417992
  H         1.5397618979        2.0303971995        6.3249159873
  H         3.1892721716        2.2814912346        6.1267489038
  H         1.6609470826        2.4458957930        8.6626564127
  H         3.2244410366        3.2687607309        8.4170127124
  H         3.1596299074        1.4983633146        8.2598754260
 Pb         5.4171209699       -0.2016489599        5.0706671785
 Br         8.3009572848       -0.3101412926        5.0212188069
 Br         5.7133652840        2.3675904272        6.1684960974
 Br         5.2409680124       -1.2268640963        7.6494785825
  C         8.3893594264        2.1124702284        8.0708551895
  N         8.7512222304        2.2689510273        6.6267453906
  H         8.7423824035        3.2569564207        6.3258087659
  H         8.0355576624        1.7670898999        6.0696447337
  H         9.6718622022        1.8667174705        6.3815272230
  H         7.7459226574        2.9423422878        8.3334965459
  H         9.2681264426        2.1195430850        8.7063656507
  H         7.8289618294        1.1762648025        8.1665397447
 Pb        -0.2899527903        4.8776354347        5.0894577760
 Br         2.5674636754        4.8811941183        4.7217173790
 Br        -0.3795103162        7.4395960065        6.2110536705
 Br        -0.2832710711        3.8490618845        7.6862936442
  C         2.4297061050        7.0443432543        8.1155895484
  N         2.5795524831        7.4545731024        6.6793800120
  H         2.3614532784        8.4507657687        6.5081018029
  H         1.9148564968        6.9061656690        6.1094170790
  H         3.5342142142        7.2643428299        6.3104114158
  H         1.6117818627        7.6262433692        8.5427392464
  H         3.3568034794        7.2341653210        8.6614656967
  H         2.1462066676        5.9812536702        8.1203764529
 Pb         5.3916662768        4.9290863629        5.0300322323
 Br         8.2592742707        4.9682739452        5.2829396163
 Br         5.1108082102        7.4463678810        3.8879302586
 Br         5.0946278811        5.8737328907        7.5890922361
  C         7.7720000886        6.8969799425        7.9738457856
  N         7.6891223612        7.5410863818        6.6373105073
  H         7.7159379948        8.5729372441        6.7012550450
  H         6.8265852050        7.2869379902        6.1029253518
  H         8.5072349036        7.2397544087        6.0788072894
  H         7.0830950719        7.3839229959        8.6707785413
  H         8.7961047378        7.0113052501        8.3066690703
  H         7.5221116303        5.8464585607        7.8425720099
      96
 i =       71, E =      -806.0588799976
 Pb        -0.3351046872       -0.1462257303       -0.0792958402
 Br         2.5234328442       -0.1400121070       -0.3057470702
 Br        -0.0328006075        2.4080108797        1.0350754450
 Br        -0.6005812424       -1.1541097732        2.5047313740
  C         2.7508197503        2.2238683256        2.8845962998
  N         3.0946909814        2.2350802766        1.4259893825
  H         3.0548362628        3.1806678762        1.0200410496
  H         2.4090230748        1.6310472076        0.9266352649
  H         4.0406409549        1.8514190094        1.2254008359
  H         2.0547764050        3.0417866380        3.0671762321
  H         3.6462024541        2.3278782653        3.5225566586
  H         2.2325659969        1.2780007546        3.0764106044
 Pb         5.3941824271       -0.1677394225       -0.0874758224
 Br         8.2432138471       -0.3127687085       -0.2420148331
 Br         5.4928972349        2.3549079572       -1.2449196127
 Br         5.5975808348        0.8274373023        2.5309526665
  C         8.2980818899        2.4306580022        3.0569355123
  N         8.1470795015        2.3486726244        1.5570766248
  H         8.3886810918        3.2718687749        1.1406372302
  H         7.1818277655        2.1045323756        1.2374491422
  H         8.8047311306        1.6517105250        1.1744887147
  H         7.3569901274        2.7532753337        3.5207328150
  H         9.0865900234        3.1651748119        3.2512559366
  H         8.6036071909        1.4146214725        3.4082586028
 Pb        -0.3275058463        4.9503944519       -0.0600335291
 Br         2.5235082179        5.0652865670        0.2051858688
 Br        -0.6657448978        7.4678027074       -1.2231131967
 Br        -0.3590792457        5.9167578282        2.5644804168
  C         2.2432510181        7.4848990358        2.9377334269
  N         1.9471281173        7.7262729025        1.4837476834
  H         2.0518308797        8.7279282932        1.2725399815
  H         1.0217156181        7.3985854661        1.1455284303
  H         2.6620697609        7.2221566145        0.9223625180
  H         1.3631637406        7.6298550669        3.5767045846
  H         3.0170044917        8.2297551286        3.1850814808
  H         2.6549865976        6.4564698071        3.0198330791
 Pb         5.3751169458        4.8764218129       -0.1328043325
 Br         8.2479862468        4.7215152095       -0.4014473441
 Br         5.2866655573        7.4317432758        1.0350876807
 Br         5.6209993679        3.9087807766        2.4668116903
  C         8.1213922007        7.3304521241        2.9972782296
  N         8.4476404829        7.2435359569        1.5309364836
  H         8.3696357016        8.1699741839        1.0795660410
  H         7.7786788346        6.6041899952        1.0633333437
  H         9.4149896225        6.9001454585        1.3603579714
  H         7.4510065719        8.1638806035        3.1546691700
  H         9.0417020294        7.4601833184        3.5806998640
  H         7.6159326512        6.4180599501        3.2802172852
 Pb        -0.2883951762       -0.1617205046        5.0810567022
 Br         2.5833120684       -0.0196815179        5.0575592109
 Br        -0.2547929601        2.3608560513        3.9507325726
 Br        -0.0528645540        0.8226901084        7.6769183641
  C         2.6556063115        2.4356957451        8.1187202752
  N         2.3596977764        2.5633853822        6.6619257622
  H         2.1805662653        3.5421644715        6.3992583230
  H         1.5323865316        2.0104465791        6.3587255508
  H         3.1859686881        2.2546675154        6.1139636803
  H         1.7165478612        2.4249684440        8.6851572041
  H         3.2684399418        3.2789759575        8.4097454698
  H         3.1971617280        1.5188525453        8.2555153514
 Pb         5.4414155822       -0.1805287288        5.1021932221
 Br         8.2978045048       -0.3114640517        5.0408287092
 Br         5.7536207877        2.3742766056        6.1802856567
 Br         5.2406357326       -1.2250585743        7.6930098118
  C         8.4071433310        2.1047889768        8.0485007638
  N         8.7969581797        2.2694054338        6.6102004547
  H         8.7937689042        3.2535444594        6.3097928094
  H         8.0931817288        1.7711799560        6.0350144779
  H         9.7248739136        1.8731481858        6.3874146066
  H         7.7498627958        2.9368702451        8.3038781552
  H         9.2732708381        2.1182982303        8.7061431588
  H         7.8608726892        1.1608704434        8.1295899796
 Pb        -0.2822060325        4.8822920122        5.1343052585
 Br         2.5584347812        4.8760832793        4.7484821067
 Br        -0.3593651300        7.4460398842        6.2513236301
 Br        -0.2965886331        3.8583844792        7.7226439000
  C         2.3936793646        7.0873291289        8.1309586449
  N         2.5851684174        7.4811076675        6.6892065132
  H         2.3564925279        8.4716360151        6.5165165356
  H         1.9365301392        6.9249327695        6.1082621796
  H         3.5563802503        7.3043093190        6.3487154880
  H         1.6093380260        7.7144936010        8.5625224786
  H         3.3317390758        7.2238096455        8.6842684245
  H         2.0521128929        6.0396040656        8.1409481566
 Pb         5.3964382173        4.9117391597        5.0495244953
 Br         8.2672806582        4.9854170225        5.2991281769
 Br         5.0821942092        7.4475809191        3.9286356397
 Br         5.0548068385        5.8613476824        7.6315979422
  C         7.7813405136        6.8636300599        7.9748966169
  N         7.6933100882        7.5354482320        6.6545655392
  H         7.7783188247        8.5645331337        6.7569585546
  H         6.8084191254        7.3369071029        6.1223277169
  H         8.4960017843        7.2179450690        6.0727294489
  H         7.0812652496        7.3068610767        8.6864418527
  H         8.8151290781        6.9726525372        8.3131768804
  H         7.5576611459        5.8122531830        7.8101041885
      96
 i =       72, E =      -806.0653626935
 Pb        -0.3180180518       -0.1431399150       -0.0738796008
 Br         2.5389143278       -0.1497248849       -0.3128444057
 Br        -0.0227040801        2.4018671671        1.0550409450
 Br        -0.6113189184       -1.1543550230        2.5243333979
  C         2.7326890350        2.2055119893        2.8712710669
  N         3.1148835626        2.2448832225        1.4352546484
  H         3.0597139998        3.1890266555        1.0189313050
  H         2.4448328385        1.6324735649        0.9257988324
  H         4.0562071632        1.8646807222        1.2346899782
  H         2.0561578368        3.0516671569        3.0580344862
  H         3.6193637618        2.3000364454        3.5084177145
  H         2.2035450488        1.2714879873        3.0497954172
 Pb         5.4000080853       -0.1868902907       -0.0908136478
 Br         8.2445739739       -0.3041198416       -0.2496035093
 Br         5.5139864427        2.3316027781       -1.2438752256
 Br         5.6025653685        0.8361691697        2.5380995626
  C         8.3279773506        2.4328894618        3.0415807609
  N         8.1648077515        2.3477892585        1.5536377545
  H         8.4049274422        3.2622219461        1.1317887706
  H         7.1934962962        2.1127845943        1.2468370053
  H         8.8064097054        1.6368973230        1.1608445425
  H         7.3782078380        2.6936540341        3.5253367421
  H         9.0730310002        3.1844577996        3.2538736508
  H         8.6464418319        1.4452254402        3.3642868923
 Pb        -0.3343906287        4.9315080458       -0.0577251193
 Br         2.5416212099        5.0705875423        0.2308861630
 Br        -0.6564795177        7.4443381544       -1.2415957982
 Br        -0.3731915362        5.9275226178        2.5541015507
  C         2.2546200503        7.4870254900        2.9324334602
  N         1.9349056386        7.7124384095        1.4921646561
  H         2.0285157704        8.7134413843        1.2844188679
  H         1.0018437775        7.3894546781        1.1620804662
  H         2.6473316635        7.2286199205        0.9218006404
  H         1.3751130207        7.6007054271        3.5711134847
  H         3.0059970866        8.2295605377        3.1876125223
  H         2.6603897659        6.4816507534        2.9984616786
 Pb         5.3993336676        4.8649071838       -0.1268043749
 Br         8.2548211838        4.6999095026       -0.4078015801
 Br         5.2883090495        7.4005981963        1.0560936342
 Br         5.6443550649        3.8974430340        2.4690753315
  C         8.1125410315        7.2957101209        2.9917830827
  N         8.4538194365        7.2203048386        1.5431309777
  H         8.3728043525        8.1480349626        1.0671417685
  H         7.8024169977        6.5796791087        1.0603959318
  H         9.4109687101        6.8866504761        1.3669918984
  H         7.4476444887        8.1635592626        3.1333846534
  H         9.0263555459        7.4279648058        3.5791377308
  H         7.5900973595        6.3880785349        3.2722333155
 Pb        -0.2815469274       -0.1642243507        5.0777283765
 Br         2.5885415669       -0.0398910133        5.0344622491
 Br        -0.2012841723        2.3505860379        3.9319072318
 Br        -0.0290569810        0.8362052668        7.6823334966
  C         2.6600748917        2.4393874184        8.1081471715
  N         2.3625693551        2.5538449120        6.6579142012
  H         2.1769576849        3.5307596760        6.3861953092
  H         1.5327096162        2.0081716209        6.3656180731
  H         3.1923404839        2.2529556289        6.1122553051
  H         1.7362978311        2.4321724586        8.6884438661
  H         3.2667163901        3.2992362229        8.3913725551
  H         3.2353573618        1.5230427098        8.2525713555
 Pb         5.4413244955       -0.1926650010        5.1017367520
 Br         8.3013933631       -0.2837904966        5.0392223339
 Br         5.7382733226        2.3697221144        6.1990330132
 Br         5.2496701459       -1.2341714804        7.6992340085
  C         8.4238530526        2.0919607720        8.0313596125
  N         8.8243617308        2.2522518908        6.6046734633
  H         8.8213880619        3.2398973339        6.3026583692
  H         8.1252025642        1.7640455592        6.0208616850
  H         9.7544187367        1.8673182535        6.3821359694
  H         7.7539984854        2.9314635912        8.2673415506
  H         9.2838435357        2.1093304791        8.6991304353
  H         7.8606156671        1.1546780760        8.1087471926
 Pb        -0.2857646245        4.8649293986        5.1397819056
 Br         2.5468441121        4.8793015941        4.7416616129
 Br        -0.3902421846        7.4194691584        6.2792184427
 Br        -0.2680566597        3.8494492723        7.7274334779
  C         2.3729741338        7.0897712175        8.1235079778
  N         2.5942707690        7.4796553178        6.6939582172
  H         2.3588443216        8.4713615739        6.5123705991
  H         1.9596188605        6.9124549496        6.0996752886
  H         3.5638465784        7.3024741211        6.3616996267
  H         1.6101175805        7.7429655470        8.5478867720
  H         3.3076556735        7.2103261273        8.6777393504
  H         2.0108731315        6.0552766426        8.1466126312
 Pb         5.4049232837        4.8947145594        5.0415093464
 Br         8.2796540378        4.9656769701        5.2936886414
 Br         5.1104037083        7.4150475966        3.9263830746
 Br         5.0245431120        5.8439431464        7.6329986868
  C         7.7774791945        6.8346939946        7.9662068496
  N         7.6893581429        7.5244364845        6.6651331799
  H         7.7994861039        8.5471018083        6.7687803022
  H         6.8048024825        7.3409781254        6.1363718123
  H         8.4846874534        7.2029497362        6.0776940930
  H         7.0867766547        7.2670899802        8.6873336069
  H         8.8193024474        6.9310788876        8.3007826599
  H         7.5640250126        5.7858172262        7.7894957151
      96
 i =       73, E =      -806.0757773592
 Pb        -0.3174638945       -0.1591200290       -0.0652799312
 Br         2.5550264762       -0.1623174417       -0.3136431255
 Br        -0.0135108152        2.4021138261        1.0731096211
 Br        -0.6302941599       -1.1588744288        2.5276448152
  C         2.7158315652        2.1976442382        2.8531766708
  N         3.1299373457        2.2471841641        1.4268686177
  H         3.0588560132        3.1913000099        1.0252346306
  H         2.4778057609        1.6329957170        0.9041881222
  H         4.0857638128        1.8806033943        1.2499945041
  H         2.0532288145        3.0387762517        3.0481103105
  H         3.5870979646        2.2552722456        3.5114015920
  H         2.1438675664        1.2730951886        3.0114269524
 Pb         5.4041226291       -0.1991877838       -0.0799177981
 Br         8.2532027440       -0.3084335282       -0.2559443747
 Br         5.5335210759        2.3204833866       -1.2509487224
 Br         5.5973092736        0.8303618707        2.5531597021
  C         8.3451069440        2.4201840754        3.0260864598
  N         8.1726614175        2.3451841258        1.5506543711
  H         8.4214610006        3.2528222750        1.1085374980
  H         7.1973265408        2.1280756005        1.2553772800
  H         8.7926348333        1.6255161731        1.1413442586
  H         7.3906399945        2.6231573320        3.5327517055
  H         9.0436730252        3.2257462235        3.2417177794
  H         8.7305293002        1.4557475864        3.3384174346
 Pb        -0.3132517817        4.9279855821       -0.0518015694
 Br         2.5375895557        5.0697447640        0.2516499331
 Br        -0.6618337282        7.4247129058       -1.2099643206
 Br        -0.3910139945        5.9178630786        2.5722306611
  C         2.2553460038        7.4776118681        2.9226996896
  N         1.9107347215        7.7103393329        1.5019443901
  H         1.9947992391        8.7131002583        1.3002158956
  H         0.9768355570        7.3760095811        1.1836102312
  H         2.6153309983        7.2306079635        0.9158759441
  H         1.3881174805        7.5601527127        3.5753492417
  H         2.9820665989        8.2373420652        3.1816492702
  H         2.7034410588        6.4899936871        2.9845064989
 Pb         5.3877928162        4.8461126280       -0.1030668541
 Br         8.2694590310        4.6739215169       -0.4268508558
 Br         5.2835032918        7.3625946966        1.0639952605
 Br         5.6761777844        3.8832180866        2.4797698387
  C         8.0801666106        7.2782930160        2.9725547490
  N         8.4407684158        7.1937829184        1.5283134475
  H         8.3565424781        8.1204533858        1.0695413520
  H         7.8028960301        6.5374487892        1.0447733170
  H         9.4129783990        6.8646458061        1.3829861698
  H         7.4208924267        8.1200399532        3.1223208738
  H         8.9867363137        7.3780150613        3.5857064703
  H         7.5359952576        6.3718973594        3.2564436806
 Pb        -0.2852663605       -0.1681839500        5.0989806556
 Br         2.5975454107       -0.0642480073        5.0075298621
 Br        -0.1711605222        2.3437509295        3.9315794015
 Br        -0.0102700468        0.8402007661        7.6875825054
  C         2.6779849751        2.4477227836        8.0993199827
  N         2.3616559775        2.5450585317        6.6532213771
  H         2.1743400722        3.5192796989        6.3733904559
  H         1.5309377291        1.9880848731        6.3772145253
  H         3.1897374650        2.2420153000        6.1068232659
  H         1.7629818104        2.4338521329        8.6929358671
  H         3.2782522948        3.3125346597        8.3739787409
  H         3.2676481532        1.5353570413        8.2460119345
 Pb         5.4471849115       -0.1979088764        5.1285045434
 Br         8.2927908373       -0.2702853992        5.0441025128
 Br         5.7177920092        2.3476225779        6.2139737994
 Br         5.2541059309       -1.2494823653        7.6997025788
  C         8.4207982559        2.0830533393        8.0058002739
  N         8.8520791661        2.2417341752        6.5884312051
  H         8.8424769050        3.2325822326        6.2950553859
  H         8.1598692178        1.7513671475        5.9958993038
  H         9.7850343174        1.8578680428        6.3731718201
  H         7.7404592331        2.9118501426        8.2330094372
  H         9.2763021013        2.0964407767        8.6865903465
  H         7.8593383003        1.1508206729        8.0779241532
 Pb        -0.2826898463        4.8616397616        5.1332897587
 Br         2.5523424930        4.8817081891        4.7303849425
 Br        -0.4284753931        7.4091849718        6.2681969906
 Br        -0.2476528820        3.8235086944        7.7196585682
  C         2.3464859121        7.1004864724        8.1200081646
  N         2.5888584788        7.4757874928        6.6952585954
  H         2.3597179201        8.4676335347        6.5049798130
  H         1.9726921088        6.9059558381        6.0826735784
  H         3.5695476946        7.3052800221        6.3871665326
  H         1.6065093525        7.7847665803        8.5300395728
  H         3.2773888691        7.1902423833        8.6818805037
  H         1.9414551769        6.0825457938        8.1525174755
 Pb         5.3920537438        4.8689925944        5.0460533153
 Br         8.2618080303        4.9397337990        5.2953666328
 Br         5.1167647704        7.3969020586        3.9240372247
 Br         5.0006055504        5.8316178727        7.6386710925
  C         7.7671421856        6.7861356517        7.9582684192
  N         7.6792622731        7.5108257692        6.6799178335
  H         7.8160426762        8.5268374969        6.7872926652
  H         6.7900963007        7.3520727459        6.1575116721
  H         8.4584810585        7.1792323592        6.0783720553
  H         7.0843102106        7.2087638703        8.6924391891
  H         8.8071836703        6.8792323216        8.2938989389
  H         7.5525677045        5.7394806726        7.7575215190
      96
 i =       74, E =      -806.0775972361
 Pb        -0.3139154581       -0.1530855169       -0.0367124421
 Br         2.5580341721       -0.1637367892       -0.3021885625
 Br         0.0055372208        2.3951284249        1.0656912601
 Br        -0.6628720264       -1.1525338868        2.5628072619
  C         2.6843356514        2.1798268584        2.8396658675
  N         3.1412549310        2.2407646458        1.4184042039
  H         3.0550941695        3.1884331336        1.0328756855
  H         2.5260507969        1.6271885539        0.8583003227
  H         4.1194542485        1.9119768010        1.2730670642
  H         2.0383365755        3.0336440191        3.0295712556
  H         3.5383375345        2.1826204597        3.5258851227
  H         2.0632371222        1.2715824841        2.9411515862
 Pb         5.4267774389       -0.1888843449       -0.0457279446
 Br         8.2466551825       -0.3215380054       -0.2614922778
 Br         5.5446442386        2.3039253272       -1.2235463062
 Br         5.5851367573        0.8082958311        2.5594015530
  C         8.3658287630        2.4109375525        3.0095429210
  N         8.1691606512        2.3387938620        1.5359642665
  H         8.4417410800        3.2401360774        1.0800422833
  H         7.1850247905        2.1568733487        1.2586505801
  H         8.7656806034        1.6149960288        1.1132844274
  H         7.3990323202        2.5275823128        3.5415630937
  H         9.0066262884        3.2843085506        3.2210297018
  H         8.8807229815        1.4671771297        3.3212965848
 Pb        -0.3168363012        4.9183938483       -0.0404238350
 Br         2.5549212047        5.0743584247        0.2776637729
 Br        -0.6790431092        7.4118440697       -1.1725735673
 Br        -0.4013922709        5.9000138291        2.5715252703
  C         2.2530286399        7.4653441441        2.9153626902
  N         1.8751857083        7.7274306955        1.5172612723
  H         1.9442719746        8.7356936559        1.3250833168
  H         0.9442521062        7.3750354773        1.2162853760
  H         2.5615293279        7.2483819238        0.8983463330
  H         1.4030974613        7.5068104966        3.5919845136
  H         2.9506994938        8.2765710371        3.1643399648
  H         2.7918692191        6.4949628198        2.9638894218
 Pb         5.3983087365        4.8160300919       -0.0886015756
 Br         8.2490930666        4.6468141132       -0.4447152494
 Br         5.2624857540        7.3556573154        1.0713753773
 Br         5.7076025547        3.8585295994        2.4904335802
  C         8.0094967832        7.2447951970        2.9659152284
  N         8.4062147295        7.1620967451        1.5266189962
  H         8.3170534502        8.0882939598        1.0682563011
  H         7.8019299612        6.4913287976        1.0188736172
  H         9.3932819001        6.8566463324        1.4111499581
  H         7.3569712082        8.0946594573        3.1050613331
  H         8.9106856149        7.3219463184        3.5904954137
  H         7.4655638143        6.3466995959        3.2080028845
 Pb        -0.2779463833       -0.1598910822        5.0855570602
 Br         2.5889136101       -0.0758842588        4.9833000863
 Br        -0.1651613110        2.3522451048        3.9664166992
 Br         0.0137613464        0.8223545206        7.6972264030
  C         2.7173162313        2.4599639426        8.0927383735
  N         2.3639645408        2.5353794160        6.6506562590
  H         2.1695302614        3.5053923885        6.3577507249
  H         1.5339678486        1.9555616509        6.3983172604
  H         3.1772642360        2.2204854049        6.0916555336
  H         1.8058999976        2.4325403797        8.6967302440
  H         3.3095622753        3.3287913673        8.3501165119
  H         3.2906411872        1.5592064160        8.2287717096
 Pb         5.4290161664       -0.2101069413        5.1384396216
 Br         8.2789096454       -0.2724045489        5.0601616041
 Br         5.7053932919        2.3469637952        6.2258867373
 Br         5.2576064635       -1.2690191906        7.7187721849
  C         8.4060261638        2.0681620482        7.9672761049
  N         8.8762867177        2.2430443258        6.5653773045
  H         8.8662876372        3.2361750907        6.2808288638
  H         8.2059045321        1.7399563625        5.9501026563
  H         9.8142033738        1.8555798799        6.3669073126
  H         7.7170851984        2.8903680947        8.1866876965
  H         9.2476721230        2.0875328748        8.6636873582
  H         7.8565289898        1.1369533730        8.0254959821
 Pb        -0.2883768960        4.8532017450        5.1380627198
 Br         2.5268524201        4.8865685143        4.7154216337
 Br        -0.4657195791        7.3903217467        6.2599772873
 Br        -0.2321309677        3.8199312460        7.7368229002
  C         2.3012201592        7.1338506904        8.1191657238
  N         2.5732300528        7.4795015985        6.6913886744
  H         2.3559160535        8.4705552181        6.4936020868
  H         1.9787902679        6.9180329527        6.0596426875
  H         3.5732697700        7.3229644836        6.4240769924
  H         1.5954134027        7.8653910608        8.5094485693
  H         3.2324274660        7.1689482361        8.6921349114
  H         1.8325432138        6.1398374833        8.1565365163
 Pb         5.3703221765        4.8718351233        5.0686483158
 Br         8.2559807521        4.9181737619        5.3046895186
 Br         5.0927493396        7.3697733265        3.9480058282
 Br         4.9640988065        5.8112456933        7.6508243827
  C         7.7520394029        6.7294511981        7.9473965174
  N         7.6629049369        7.4990043121        6.6922869879
  H         7.8384473262        8.5092147668        6.8274562212
  H         6.7574212361        7.3865949204        6.1841710723
  H         8.4182658733        7.1521502238        6.0700822564
  H         7.0713699342        7.1270658108        8.6996044252
  H         8.7854254055        6.8134292347        8.2905231450
  H         7.5250408626        5.6854254842        7.7072701443
      96
 i =       75, E =      -806.0804436707
 Pb        -0.3066440267       -0.1517327722       -0.0363829925
 Br         2.5591511572       -0.1558995460       -0.3001344152
 Br         0.0009971092        2.3947547496        1.0587283651
 Br        -0.6525150786       -1.1584622616        2.5386354376
  C         2.6905885866        2.1919809357        2.8472850602
  N         3.1381782354        2.2554292764        1.4280284792
  H         3.0614992569        3.2109389335        1.0417290442
  H         2.5307559065        1.6454446096        0.8557813389
  H         4.1095218770        1.9344070269        1.2721963315
  H         2.0417416166        3.0620069730        3.0275482784
  H         3.5430692686        2.2071835349        3.5214255346
  H         2.1000461930        1.2870816789        2.9406699100
 Pb         5.4180358817       -0.2017161071       -0.0586778285
 Br         8.2586048514       -0.3282798048       -0.2530713057
 Br         5.5457016377        2.3112844202       -1.2184396515
 Br         5.5735982543        0.8077843859        2.5588836829
  C         8.3751112143        2.4228921977        3.0144931647
  N         8.1649407519        2.3348242738        1.5319504279
  H         8.4294836436        3.2356064431        1.0796545521
  H         7.1862306722        2.1460138116        1.2571311742
  H         8.7731069972        1.6169055899        1.1204196447
  H         7.4128928463        2.5365544788        3.5280906781
  H         9.0165748809        3.2645909295        3.2363927083
  H         8.8552587903        1.4931334529        3.3244159176
 Pb        -0.3181546499        4.9239839852       -0.0429170491
 Br         2.5416862061        5.0780395389        0.2766441561
 Br        -0.6726657279        7.4321412734       -1.1851670813
 Br        -0.4168982961        5.8980893687        2.5805360162
  C         2.2593840614        7.4848725683        2.9201855307
  N         1.8758441338        7.7333153301        1.5167156605
  H         1.9325612153        8.7434767459        1.3262090288
  H         0.9485087910        7.3663586682        1.2227669481
  H         2.5714390932        7.2601273846        0.9089378881
  H         1.4082362885        7.5272914257        3.5925188527
  H         2.9651080294        8.2797495255        3.1734220051
  H         2.7699177762        6.5146300520        2.9739363338
 Pb         5.4029254676        4.8292462063       -0.0978815455
 Br         8.2655237729        4.6554859577       -0.4470641557
 Br         5.2628134290        7.3596691834        1.0615576546
 Br         5.7071431393        3.8590644128        2.4954296550
  C         8.0205390796        7.2509002694        2.9662368440
  N         8.3948740869        7.1778985483        1.5299988993
  H         8.3108213310        8.1068604158        1.0644094377
  H         7.7908787490        6.5104337611        1.0229176526
  H         9.3726695771        6.8709636970        1.3998646805
  H         7.3774034469        8.1310198291        3.1011957989
  H         8.9216553251        7.3364125262        3.5735232201
  H         7.4776720061        6.3541574769        3.2037920393
 Pb        -0.2660230730       -0.1618769966        5.0979768473
 Br         2.5799829780       -0.0815902637        4.9719265895
 Br        -0.1647537775        2.3550543801        3.9584905815
 Br         0.0010379425        0.8103006307        7.7002022532
  C         2.7098099011        2.4693274094        8.1013764456
  N         2.3733886448        2.5508171649        6.6596688259
  H         2.1723302153        3.5225195745        6.3637063550
  H         1.5469516226        1.9654163384        6.4036141439
  H         3.1830171113        2.2311427645        6.1018616299
  H         1.7997139396        2.4500728171        8.7010151488
  H         3.3058760488        3.3386299686        8.3574959457
  H         3.2793536408        1.5633843151        8.2379120429
 Pb         5.4128576702       -0.2143342248        5.1400842379
 Br         8.2784490682       -0.2726021734        5.0681915016
 Br         5.6939970316        2.3389519560        6.2112967716
 Br         5.2684643982       -1.2641104415        7.7131908794
  C         8.4093622476        2.0641037713        7.9767310843
  N         8.8642135492        2.2474422958        6.5798846075
  H         8.8651399766        3.2432200289        6.2995962811
  H         8.2030661764        1.7425166608        5.9563018305
  H         9.8084077558        1.8624681931        6.3834511787
  H         7.7244535483        2.8934615747        8.1919657010
  H         9.2436050668        2.0910640482        8.6725729399
  H         7.8473882915        1.1345797306        8.0345667891
 Pb        -0.2959803627        4.8615140647        5.1337676275
 Br         2.5421104398        4.9013501503        4.7062988689
 Br        -0.4765536584        7.4060701660        6.2589508310
 Br        -0.2175383079        3.8333490472        7.7259932550
  C         2.2942351234        7.1416688881        8.1225351064
  N         2.5717679987        7.4795494122        6.6935652729
  H         2.3591705479        8.4745471907        6.4986564960
  H         1.9722321675        6.9252573374        6.0672425002
  H         3.5650247773        7.3182081710        6.4259350003
  H         1.5927882784        7.8714763478        8.5087141422
  H         3.2225853730        7.1789167703        8.6949849066
  H         1.8433702903        6.1515101654        8.1617522155
 Pb         5.3750316541        4.8657611425        5.0701983237
 Br         8.2381190295        4.9185250318        5.3115214158
 Br         5.0926875626        7.3845347723        3.9424629088
 Br         4.9647163966        5.8110454604        7.6494221604
  C         7.7524245092        6.7455747823        7.9575769475
  N         7.6670572089        7.5051928120        6.6943271312
  H         7.8292195430        8.5164473205        6.8372795478
  H         6.7606470249        7.3912554053        6.1947263705
  H         8.4248501580        7.1672750218        6.0775034864
  H         7.0746431184        7.1445723055        8.7092869050
  H         8.7872610979        6.8086659953        8.2992866456
  H         7.5046111616        5.7052336494        7.7190187905
      96
 i =       76, E =      -806.0853265366
 Pb        -0.3104777840       -0.1538014782       -0.0404385890
 Br         2.5622250342       -0.1378212851       -0.2957065971
 Br         0.0008748704        2.3903884132        1.0707481705
 Br        -0.6455381435       -1.1619474424        2.5355304602
  C         2.7063060895        2.2056056121        2.8329120532
  N         3.1527662316        2.2725552823        1.4190858407
  H         3.0788400021        3.2331373931        1.0482034964
  H         2.5514067378        1.6454085378        0.8484705161
  H         4.1262078494        1.9459361836        1.2728402087
  H         2.0638011360        3.0691359042        3.0197702663
  H         3.5522911672        2.2140922767        3.5196264402
  H         2.1063503539        1.2996846047        2.9463201142
 Pb         5.4362905334       -0.2016867828       -0.0639920734
 Br         8.2738721922       -0.3361805639       -0.2440957526
 Br         5.5644118681        2.3047472300       -1.2225376379
 Br         5.5747876061        0.8148292545        2.5514421125
  C         8.4029891828        2.4180307018        3.0108156616
  N         8.1928970927        2.3376145387        1.5313417290
  H         8.4421395567        3.2346511083        1.0811369490
  H         7.2102023512        2.1346898489        1.2680985248
  H         8.7938460820        1.5904950770        1.1226729321
  H         7.4520666589        2.5325817207        3.5194147412
  H         9.0381344696        3.2693958744        3.2272533052
  H         8.8772383719        1.5031619073        3.3232322293
 Pb        -0.3012421448        4.9275150718       -0.0437164458
 Br         2.5456639895        5.0804647705        0.2833220685
 Br        -0.6686306178        7.4354987293       -1.2021617229
 Br        -0.4305022213        5.9139494952        2.5661734557
  C         2.2736599595        7.5044373191        2.9251452458
  N         1.8743311989        7.7301385202        1.5114292551
  H         1.9130333459        8.7407677973        1.3297433743
  H         0.9426918915        7.3563443177        1.2309739517
  H         2.5774768488        7.2722541770        0.9094905184
  H         1.4137938469        7.5314715354        3.5960112292
  H         2.9837535367        8.2803195369        3.1796642898
  H         2.7588429226        6.5384105626        2.9709847073
 Pb         5.4006065639        4.8230396281       -0.1047244730
 Br         8.2842731031        4.6566046457       -0.4443312898
 Br         5.2723454233        7.3656169617        1.0731219701
 Br         5.7149398557        3.8609030588        2.4903982091
  C         8.0480123661        7.2676256685        2.9481536757
  N         8.4048661110        7.1880779613        1.5112936410
  H         8.3221212902        8.1162714050        1.0577104084
  H         7.7958628497        6.5120253975        1.0208678383
  H         9.3863469149        6.8735564338        1.3884030793
  H         7.4165844427        8.1307029774        3.0993902911
  H         8.9456950839        7.3371556662        3.5635853500
  H         7.4756338698        6.3652608532        3.2186466178
 Pb        -0.3010668175       -0.1657281607        5.0868517352
 Br         2.5761358006       -0.0650364217        4.9609370898
 Br        -0.1559751710        2.3476225642        3.9388614285
 Br         0.0072590842        0.8284822350        7.6941099659
  C         2.7061071152        2.4793816193        8.1002191628
  N         2.3821252475        2.5525731764        6.6554682983
  H         2.1770918046        3.5228329416        6.3592436734
  H         1.5541660461        1.9762979860        6.4029159770
  H         3.1964142127        2.2392031979        6.1017780294
  H         1.8003388628        2.4668057455        8.7014994540
  H         3.3051988861        3.3507395866        8.3526352540
  H         3.3063079454        1.5668672244        8.2504693139
 Pb         5.4366600082       -0.2177787203        5.1221925522
 Br         8.2855770046       -0.2757074598        5.0741288630
 Br         5.7073424617        2.3351278739        6.2173622096
 Br         5.2772080789       -1.2646206039        7.7087023929
  C         8.4333888330        2.0645962759        7.9761948971
  N         8.8851816469        2.2389055879        6.5780058563
  H         8.8938820281        3.2353525000        6.3087602282
  H         8.2286141507        1.7458169566        5.9495368772
  H         9.8376553202        1.8662985903        6.3885148705
  H         7.7493350278        2.8851985675        8.1879722326
  H         9.2658763080        2.0823162108        8.6775704335
  H         7.8545330316        1.1341304366        8.0346145153
 Pb        -0.2953926920        4.8634176858        5.1343688598
 Br         2.5351579098        4.9009815236        4.6962325182
 Br        -0.4677150837        7.4039727554        6.2755981587
 Br        -0.2080778948        3.8337003547        7.7223774013
  C         2.2883279871        7.1429787697        8.1185215789
  N         2.5779513370        7.4835123323        6.6935937064
  H         2.3644345606        8.4795393266        6.4927531341
  H         1.9821939623        6.9122115345        6.0689130691
  H         3.5591726346        7.3040830782        6.4253118889
  H         1.5970215028        7.8871317593        8.4990562306
  H         3.2138860076        7.1830690436        8.6903429230
  H         1.8321419999        6.1564922073        8.1668759048
 Pb         5.3803043265        4.8641241209        5.0670190179
 Br         8.2557152700        4.9247147451        5.3168840697
 Br         5.0987645368        7.3824342103        3.9389670568
 Br         4.9681392947        5.8167916724        7.6456785441
  C         7.7611770169        6.7407907987        7.9590791035
  N         7.6842123563        7.5029563458        6.6946393829
  H         7.8423383194        8.5143882718        6.8406547823
  H         6.7771555832        7.3935754928        6.1966358162
  H         8.4374306250        7.1699044463        6.0719961027
  H         7.0903450892        7.1532402739        8.7104068609
  H         8.8037698975        6.7846017106        8.2906250725
  H         7.5025570216        5.7091739672        7.7218622410
      96
 i =       77, E =      -806.0864195953
 Pb        -0.3049074956       -0.1509258627       -0.0391706971
 Br         2.5680654554       -0.1324674274       -0.2856176106
 Br         0.0096330264        2.3919075165        1.0627364909
 Br        -0.6581240548       -1.1588892064        2.5399214193
  C         2.6990844577        2.2026128706        2.8257049756
  N         3.1657877924        2.2782895338        1.4160652210
  H         3.0800585196        3.2417231310        1.0503014419
  H         2.5740581791        1.6531464896        0.8363669087
  H         4.1416745296        1.9619945350        1.2768462866
  H         2.0650353303        3.0708469493        3.0138641802
  H         3.5420455336        2.1988183796        3.5176898075
  H         2.0826523897        1.3010528210        2.9286905785
 Pb         5.4314369035       -0.2088428934       -0.0580522246
 Br         8.2768582494       -0.3415254197       -0.2483107456
 Br         5.5770333013        2.3020720245       -1.2285650879
 Br         5.5790318113        0.8096404110        2.5573067085
  C         8.4121979669        2.4096059376        3.0074875307
  N         8.2021814949        2.3297169904        1.5295984544
  H         8.4564034113        3.2245155978        1.0698870739
  H         7.2139470345        2.1349809462        1.2751624154
  H         8.7947062508        1.5888387596        1.1133509369
  H         7.4626599592        2.5019947957        3.5264201173
  H         9.0322037146        3.2893468132        3.2122306892
  H         8.9354470658        1.5055213147        3.3182680885
 Pb        -0.3106316657        4.9199696265       -0.0431901432
 Br         2.5500929370        5.0884076252        0.2894652637
 Br        -0.6761225966        7.4297610487       -1.1869349206
 Br        -0.4360229821        5.9096285037        2.5702527777
  C         2.2732942580        7.4982784159        2.9264170857
  N         1.8689702181        7.7330048263        1.5184007485
  H         1.8883445030        8.7445285965        1.3358193162
  H         0.9396033025        7.3499749604        1.2456403960
  H         2.5659143994        7.2840820049        0.9011147730
  H         1.4206467385        7.5207793756        3.6031318890
  H         2.9786424805        8.2914711839        3.1724219442
  H         2.7868432202        6.5382494164        2.9605090204
 Pb         5.4113744844        4.8249702861       -0.0928064896
 Br         8.2841316216        4.6457508819       -0.4459995487
 Br         5.2682984756        7.3535885876        1.0693955604
 Br         5.7251620564        3.8662609435        2.4992084704
  C         8.0237559399        7.2556458785        2.9532328182
  N         8.3986129112        7.1755344252        1.5150140787
  H         8.3049793918        8.1044159150        1.0454817612
  H         7.7986117028        6.5043097267        1.0147823917
  H         9.3748048924        6.8758292875        1.3837353396
  H         7.3991500760        8.1324914635        3.0991929243
  H         8.9322595001        7.3144873022        3.5576429657
  H         7.4624618472        6.3585862699        3.2042104094
 Pb        -0.2905916251       -0.1698929724        5.0943958117
 Br         2.5698848592       -0.0616144287        4.9554014961
 Br        -0.1501406907        2.3492032885        3.9556848729
 Br         0.0114452757        0.8233105849        7.6964760779
  C         2.7241876006        2.4863634597        8.0998071237
  N         2.3822650561        2.5475800786        6.6532238285
  H         2.1821999927        3.5141206416        6.3546847036
  H         1.5551516916        1.9739121237        6.4063405000
  H         3.2004910841        2.2380451764        6.1007464313
  H         1.8149222520        2.4719963567        8.7005134884
  H         3.3207077794        3.3592863200        8.3496764958
  H         3.3142360551        1.5763869908        8.2500910401
 Pb         5.4189981170       -0.2196366647        5.1245092383
 Br         8.2798147371       -0.2833023520        5.0795169292
 Br         5.7126059098        2.3304422884        6.2196536861
 Br         5.2809163555       -1.2685343964        7.7113245596
  C         8.4285858699        2.0582946889        7.9691161332
  N         8.9031625857        2.2366749024        6.5735729930
  H         8.9046289758        3.2334305638        6.3083392053
  H         8.2530110235        1.7483954925        5.9363382385
  H         9.8537253214        1.8705895656        6.3857345871
  H         7.7446014322        2.8803959786        8.1786158867
  H         9.2644239766        2.0686055935        8.6719535390
  H         7.8592682109        1.1278013249        8.0206827657
 Pb        -0.3035062706        4.8618883173        5.1325275025
 Br         2.5332202107        4.8977504283        4.6864074393
 Br        -0.4735675085        7.4036397485        6.2654034201
 Br        -0.2000563314        3.8365981194        7.7214538408
  C         2.2738986227        7.1538886246        8.1168541287
  N         2.5730351504        7.4841696944        6.6905572384
  H         2.3659113739        8.4789521436        6.4814294722
  H         1.9826328902        6.9079166358        6.0631820354
  H         3.5604833672        7.3004457483        6.4380501605
  H         1.5951845512        7.9140750850        8.4899355153
  H         3.1997079682        7.1763850447        8.6929082010
  H         1.7880099209        6.1755797422        8.1691036723
 Pb         5.3791789893        4.8577606570        5.0704515659
 Br         8.2474514012        4.9197118926        5.3212658923
 Br         5.0983319130        7.3753626456        3.9492430026
 Br         4.9531127622        5.8107188232        7.6511689731
  C         7.7594939696        6.7132980564        7.9571490708
  N         7.6862742350        7.4965477930        6.7024312109
  H         7.8570836439        8.5045400646        6.8528891086
  H         6.7782906207        7.3999708855        6.2044404058
  H         8.4305064257        7.1599016473        6.0685605090
  H         7.0946906438        7.1345942789        8.7124387864
  H         8.8033684916        6.7484709022        8.2843952197
  H         7.4922274292        5.6889678448        7.7115794409
      96
 i =       78, E =      -806.0884007976
 Pb        -0.3028678794       -0.1541686913       -0.0394973456
 Br         2.5745139033       -0.1286461736       -0.2706951908
 Br         0.0178275684        2.3936318405        1.0629669703
 Br        -0.6658344574       -1.1600574589        2.5462654370
  C         2.6932151990        2.2067194191        2.8224623184
  N         3.1792574609        2.2915287754        1.4172428077
  H         3.0839098692        3.2599082409        1.0563200712
  H         2.5998220586        1.6798550794        0.8228316391
  H         4.1562923461        1.9914142394        1.2818980880
  H         2.0669338398        3.0872661980        3.0062632593
  H         3.5342441757        2.1975152025        3.5099677889
  H         2.0787820131        1.3133527302        2.9053026008
 Pb         5.4327008205       -0.2026630359       -0.0554145205
 Br         8.2685878580       -0.3495344248       -0.2528809152
 Br         5.5852385826        2.2985081118       -1.2176933424
 Br         5.5688878323        0.8047960115        2.5556441527
  C         8.4235886352        2.4121307973        3.0074538387
  N         8.1943201198        2.3122679337        1.5258171965
  H         8.4616930418        3.2039453408        1.0543379520
  H         7.2106998270        2.1206316633        1.2760494638
  H         8.7881050047        1.5896750096        1.1100473465
  H         7.4698242349        2.4648171026        3.5319519961
  H         9.0258291125        3.2869020538        3.2104479419
  H         8.9758066614        1.5289877398        3.3131563367
 Pb        -0.3094841369        4.9201321293       -0.0472403668
 Br         2.5548900909        5.0960447036        0.2931925529
 Br        -0.6843356815        7.4265268373       -1.1747925217
 Br        -0.4550321161        5.8983092534        2.5695622502
  C         2.2700278201        7.4908341794        2.9250978481
  N         1.8569010585        7.7354070824        1.5269470228
  H         1.8499052767        8.7469942297        1.3424478588
  H         0.9408796371        7.3240044944        1.2624765931
  H         2.5529108825        7.2969816196        0.8995633152
  H         1.4310298875        7.5170854281        3.6090591454
  H         2.9716081437        8.2957453309        3.1659517257
  H         2.8062631058        6.5362607210        2.9583388191
 Pb         5.4084210582        4.8104521750       -0.0868139566
 Br         8.2721780249        4.6268231982       -0.4485556661
 Br         5.2560109175        7.3488331241        1.0703443849
 Br         5.7449949080        3.8537465698        2.4999066284
  C         8.0025447566        7.2468093724        2.9472567385
  N         8.3724692188        7.1695009967        1.5072028188
  H         8.2740052939        8.0964901929        1.0391076492
  H         7.7791033789        6.4877929517        1.0078021209
  H         9.3526844210        6.8735433178        1.3780194085
  H         7.3936382364        8.1347868056        3.0976333138
  H         8.9156673643        7.2887758432        3.5472084025
  H         7.4445883522        6.3564503218        3.1928340130
 Pb        -0.2954374157       -0.1686152218        5.0935907677
 Br         2.5660053503       -0.0665785033        4.9466114163
 Br        -0.1435605900        2.3510142416        3.9621441799
 Br         0.0133187687        0.8181876486        7.6964857409
  C         2.7404129288        2.4975609418        8.1040471444
  N         2.3894413117        2.5556083552        6.6591058729
  H         2.1868448987        3.5186417159        6.3480781916
  H         1.5669445073        1.9679491423        6.4180129447
  H         3.2052454748        2.2390487183        6.1064158071
  H         1.8274923724        2.4864424926        8.7015678448
  H         3.3334766073        3.3727802044        8.3518400644
  H         3.3037774671        1.5909776651        8.2533262155
 Pb         5.4123415687       -0.2241712411        5.1286131360
 Br         8.2693680502       -0.2923719736        5.0884464263
 Br         5.7022117992        2.3232540606        6.2104005467
 Br         5.2736257877       -1.2865418907        7.7072259916
  C         8.4203075016        2.0404997198        7.9654170532
  N         8.9135981882        2.2403633629        6.5801060886
  H         8.9080483841        3.2387833951        6.3175660436
  H         8.2781889812        1.7442150080        5.9283261294
  H         9.8601498455        1.8721239379        6.3949000105
  H         7.7433414835        2.8798350068        8.1710052753
  H         9.2513033985        2.0514058447        8.6707992376
  H         7.8561307531        1.1133110709        8.0108607744
 Pb        -0.3065398978        4.8594945266        5.1292475797
 Br         2.5235071872        4.8952917354        4.6737414122
 Br        -0.4906052577        7.3991140871        6.2545564620
 Br        -0.1865550444        3.8319978431        7.7219455177
  C         2.2524688248        7.1671570813        8.1183100832
  N         2.5654189280        7.4678304499        6.6841610063
  H         2.3690110209        8.4619968974        6.4659292973
  H         1.9737648968        6.8996535185        6.0602695970
  H         3.5623537693        7.2833364073        6.4519544503
  H         1.5888886401        7.9371912839        8.4809827905
  H         3.1779302668        7.1660567443        8.6988107221
  H         1.7468962657        6.2020162452        8.1720397528
 Pb         5.3634594437        4.8523232267        5.0760751202
 Br         8.2409009732        4.9031341716        5.3310411959
 Br         5.0950785109        7.3630121458        3.9528283911
 Br         4.9343150752        5.8023232911        7.6540977011
  C         7.7543335119        6.6859190894        7.9592209970
  N         7.6802953266        7.4801660980        6.7098054511
  H         7.8649487750        8.4839763410        6.8718597564
  H         6.7714518984        7.3969285423        6.2161658270
  H         8.4211571582        7.1461601126        6.0723629210
  H         7.0993818706        7.1139244845        8.7194422634
  H         8.7973765931        6.6932189729        8.2827373541
  H         7.4516026229        5.6713649492        7.7076993478
      96
 i =       79, E =      -806.0920492646
 Pb        -0.3097899992       -0.1489636120       -0.0283871410
 Br         2.5725459142       -0.1139531680       -0.2469209477
 Br         0.0341855460        2.3954296379        1.0670802869
 Br        -0.6870347799       -1.1657544753        2.5460841619
  C         2.6908534165        2.2131014738        2.8016611186
  N         3.1957540168        2.3159332991        1.4055070800
  H         3.0968269939        3.2882532411        1.0620957629
  H         2.6424397926        1.6906620939        0.7914391761
  H         4.1853202303        2.0268948865        1.2944557110
  H         2.0788903476        3.1007119718        2.9852455381
  H         3.5225443012        2.1789897838        3.5082337033
  H         2.0521134027        1.3267812507        2.8670058546
 Pb         5.4372968043       -0.2130878728       -0.0512064463
 Br         8.2685695502       -0.3622577550       -0.2624015071
 Br         5.5977311222        2.2984474504       -1.2121618921
 Br         5.5667868969        0.8114965317        2.5557280437
  C         8.4493931223        2.4040250217        2.9973315159
  N         8.2001117497        2.3031632458        1.5209007651
  H         8.4725193605        3.1900000084        1.0410157000
  H         7.2145063977        2.1151316677        1.2823098830
  H         8.7785893801        1.5589815713        1.1024074408
  H         7.4936492905        2.4116849010        3.5361901201
  H         9.0165183143        3.3178799461        3.1890684149
  H         9.0581353740        1.5432400831        3.2992075944
 Pb        -0.3159762455        4.9203611488       -0.0386283074
 Br         2.5514309025        5.1139112367        0.3039723604
 Br        -0.7033650576        7.4265397658       -1.1798307043
 Br        -0.4700630035        5.9035091982        2.5725590584
  C         2.2767202328        7.5000041090        2.9191931288
  N         1.8283733492        7.7449781860        1.5260038537
  H         1.7959513057        8.7591881603        1.3562467151
  H         0.9221523543        7.3080753748        1.2771099925
  H         2.5285137257        7.3299100175        0.8882505539
  H         1.4422805566        7.5030742073        3.6172316504
  H         2.9671721068        8.3179801087        3.1549795507
  H         2.8373212918        6.5525427459        2.9428379878
 Pb         5.4162204087        4.8176896326       -0.0745864128
 Br         8.2702676634        4.6066770601       -0.4438477691
 Br         5.2384106499        7.3483466608        1.0760387363
 Br         5.7649740349        3.8440526310        2.5059541086
  C         7.9806159448        7.2398665293        2.9359320934
  N         8.3499102555        7.1639982162        1.4953175025
  H         8.2389128397        8.0883863279        1.0266821834
  H         7.7674508500        6.4696881568        0.9953100565
  H         9.3372507752        6.8798057432        1.3731398139
  H         7.3874804323        8.1421415132        3.0859493652
  H         8.8904339831        7.2670942030        3.5381973553
  H         7.4047270866        6.3552658678        3.1771536562
 Pb        -0.2966321033       -0.1620771166        5.0902184004
 Br         2.5560212111       -0.0539239005        4.9360255075
 Br        -0.1445838999        2.3569862600        3.9531837098
 Br         0.0296809157        0.8212603889        7.6882718447
  C         2.7550323763        2.5164353793        8.0933316604
  N         2.4018592185        2.5636035373        6.6514391248
  H         2.1880284593        3.5226038149        6.3262843765
  H         1.5807698199        1.9584708424        6.4275379940
  H         3.2106263895        2.2358380407        6.0943548347
  H         1.8462597300        2.5087268303        8.6966612350
  H         3.3473418219        3.3922947991        8.3307650073
  H         3.3231805596        1.6108602143        8.2506538941
 Pb         5.3996203277       -0.2253611817        5.1287747022
 Br         8.2616983107       -0.3058928201        5.0919810759
 Br         5.7054924196        2.3142417263        6.2060090617
 Br         5.2642079057       -1.2950090559        7.7025386387
  C         8.4260103866        2.0281932406        7.9396386769
  N         8.9387654169        2.2415397397        6.5626514299
  H         8.9290555218        3.2423613808        6.3138654826
  H         8.3187567738        1.7407020977        5.8977080337
  H         9.8928580339        1.8739980461        6.3993332029
  H         7.7537245491        2.8670574971        8.1447285312
  H         9.2433735735        2.0329485877        8.6601287678
  H         7.8537766172        1.0991582197        7.9752019774
 Pb        -0.3098088172        4.8560797474        5.1262473977
 Br         2.5179989565        4.8942740213        4.6533334814
 Br        -0.4989457254        7.4033047459        6.2591414684
 Br        -0.1785971136        3.8290313371        7.7089385555
  C         2.2203354716        7.1915214770        8.1084888338
  N         2.5598827738        7.4684981536        6.6715983644
  H         2.3713466615        8.4611424393        6.4303656626
  H         1.9768720138        6.8906535440        6.0475976553
  H         3.5571430940        7.2722400345        6.4585411154
  H         1.5840305935        7.9995258101        8.4572025441
  H         3.1449707642        7.1621886827        8.6919724870
  H         1.6828143080        6.2429912352        8.1654087742
 Pb         5.3531015753        4.8448044508        5.0756642175
 Br         8.2291875937        4.9002756910        5.3358726684
 Br         5.0755778492        7.3631880958        3.9496452562
 Br         4.9047914020        5.8010714843        7.6523912946
  C         7.7458269839        6.6541516690        7.9457329806
  N         7.6777861300        7.4663319478        6.7053128072
  H         7.8828633446        8.4673285242        6.8911424435
  H         6.7596792719        7.4109887793        6.2190943332
  H         8.4088783647        7.1279584900        6.0583475551
  H         7.1041309304        7.0854604661        8.7163020283
  H         8.7917352173        6.6231636143        8.2605125108
  H         7.4055942321        5.6504237213        7.6846475811
      96
 i =       80, E =      -806.0943956325
 Pb        -0.3123686146       -0.1405273078       -0.0309246211
 Br         2.5688752199       -0.0836989298       -0.1947788217
 Br         0.0483215092        2.4001421659        1.0511964585
 Br        -0.7041012922       -1.1602432565        2.5406374136
  C         2.7107081771        2.2558815076        2.7780583351
  N         3.2284208299        2.3849520592        1.3937228393
  H         3.1216114396        3.3644714821        1.0824523635
  H         2.6960205110        1.7520338080        0.7647338242
  H         4.2183735729        2.0993485576        1.2990143104
  H         2.1069733604        3.1314043954        2.9668036229
  H         3.5318405144        2.2113141496        3.4977857929
  H         2.0687815651        1.3732182095        2.8357236239
 Pb         5.4291297698       -0.2143187131       -0.0609373603
 Br         8.2650000439       -0.3812429282       -0.2791790580
 Br         5.6153216370        2.3024916846       -1.2099879599
 Br         5.5607734593        0.8047300805        2.5466499814
  C         8.4772186068        2.3842454269        2.9920857820
  N         8.2187231832        2.2799727722        1.5258631429
  H         8.4646430495        3.1593679417        1.0336378024
  H         7.2295272490        2.0839262018        1.3033978771
  H         8.7894604901        1.5189538885        1.1096183483
  H         7.5446628080        2.3767435574        3.5388910755
  H         9.0072109158        3.3372453125        3.1681862150
  H         9.1019314618        1.5652955649        3.2849340101
 Pb        -0.3176519171        4.9240515001       -0.0373857182
 Br         2.5469984766        5.1532226851        0.3014123643
 Br        -0.7365260593        7.4447294204       -1.1778897978
 Br        -0.5072906887        5.9119697124        2.5686705052
  C         2.2889192746        7.5250016511        2.9186802450
  N         1.7975766659        7.7489295560        1.5240027663
  H         1.7135045979        8.7645976378        1.3769951207
  H         0.9162145618        7.2644356333        1.2910967990
  H         2.5240094997        7.3922126192        0.8848214205
  H         1.4592720464        7.5235521798        3.6244104685
  H         2.9861912236        8.3333274886        3.1446639676
  H         2.8295355482        6.5827418129        2.9310090824
 Pb         5.4114954865        4.8245008037       -0.0741441378
 Br         8.2700102573        4.5836842279       -0.4260917946
 Br         5.2140939831        7.3646124840        1.0746644070
 Br         5.7925646164        3.8653417907        2.5096551881
  C         7.9771295891        7.2559481363        2.9292852369
  N         8.3234338695        7.1699171315        1.4759691271
  H         8.1758405560        8.0906738859        1.0080686277
  H         7.7292413181        6.4848888379        0.9960507898
  H         9.3051073856        6.9075230152        1.3267511695
  H         7.4108072032        8.1672010050        3.0902377815
  H         8.8967016826        7.2570626795        3.5106702862
  H         7.3788137584        6.3833201403        3.1693997826
 Pb        -0.3012425788       -0.1693922102        5.0854119804
 Br         2.5443253764       -0.0348960361        4.9293743002
 Br        -0.1343845845        2.3578278697        3.9471332093
 Br         0.0463777423        0.8193799878        7.6800739277
  C         2.7601910695        2.5558579248        8.0966641802
  N         2.4249339752        2.5887863272        6.6525604284
  H         2.2057250830        3.5402753585        6.3155931383
  H         1.6113587239        1.9798977475        6.4356445694
  H         3.2383076993        2.2578905052        6.1028634143
  H         1.8498758726        2.5674676483        8.6959743370
  H         3.3643671411        3.4166491013        8.3279710221
  H         3.3323235103        1.6417501454        8.2694801575
 Pb         5.3850602554       -0.2393025312        5.1137829583
 Br         8.2550374450       -0.3216956503        5.1023437126
 Br         5.7061527868        2.3066825750        6.2039248690
 Br         5.2493645831       -1.2967919208        7.6893458151
  C         8.4349852107        2.0184947505        7.9362047816
  N         8.9669370231        2.2405392580        6.5622083934
  H         8.9423297655        3.2460371410        6.3408997637
  H         8.3627896800        1.7490968995        5.8833712550
  H         9.9342241966        1.8936126461        6.4242421042
  H         7.7743608599        2.8459763774        8.1471229248
  H         9.2424187440        1.9995130033        8.6672923055
  H         7.8503967457        1.0908680858        7.9452316468
 Pb        -0.3199083122        4.8720443866        5.1257179836
 Br         2.5104745113        4.9010944871        4.6205873421
 Br        -0.5037556340        7.4159422493        6.2414844829
 Br        -0.1616572522        3.8477234061        7.7028026688
  C         2.1886856202        7.2256914116        8.0962226481
  N         2.5505799020        7.4696082640        6.6588861165
  H         2.3868547855        8.4578686399        6.3803443496
  H         1.9696164669        6.8661940510        6.0482470081
  H         3.5350695301        7.2324284925        6.4620685875
  H         1.5837457647        8.0636161254        8.4270674164
  H         3.1021432124        7.1749424415        8.6862896659
  H         1.6300538374        6.3000720828        8.1616265763
 Pb         5.3453986167        4.8434495492        5.0728190669
 Br         8.2203937539        4.8952290186        5.3472336897
 Br         5.0622355423        7.3655585082        3.9543396951
 Br         4.8705954818        5.7945868566        7.6485204381
  C         7.7325370228        6.6200840616        7.9447047161
  N         7.6925245048        7.4538026759        6.7145974002
  H         7.8974106174        8.4467710056        6.9138442444
  H         6.7750750179        7.4156863523        6.2321338505
  H         8.4138007215        7.1140160245        6.0571868954
  H         7.1276317612        7.0914113752        8.7274525760
  H         8.7876880379        6.5162134976        8.2283277213
  H         7.3246223342        5.6428813117        7.6926102252
      96
 i =       81, E =      -806.0986403487
 Pb        -0.3231717968       -0.1495462602       -0.0363941799
 Br         2.5597805705       -0.0641238615       -0.1616113442
 Br         0.0552470411        2.3950805459        1.0676230118
 Br        -0.7212338622       -1.1664641242        2.5256137812
  C         2.7280990194        2.2605929308        2.7728910105
  N         3.2617122211        2.4036428026        1.3923814589
  H         3.1439843641        3.3841843075        1.0737738276
  H         2.7347716433        1.7829135765        0.7537777771
  H         4.2450750213        2.1272901715        1.2913462362
  H         2.1264132979        3.1597088556        2.9524811635
  H         3.5486903708        2.2274072599        3.4883142388
  H         2.0828957190        1.3785800283        2.8189151840
 Pb         5.4257947254       -0.2131545679       -0.0601834444
 Br         8.2646037791       -0.3918967486       -0.2986111907
 Br         5.6287939386        2.3040593772       -1.2213191746
 Br         5.5710807020        0.8174696500        2.5434098948
  C         8.4854071428        2.3835317971        2.9848951455
  N         8.2359132211        2.2475406395        1.5165672868
  H         8.4747547024        3.1255021931        1.0290225763
  H         7.2300381589        2.0600606351        1.3096736405
  H         8.8106662485        1.4919747025        1.1089230189
  H         7.5609520159        2.3606440030        3.5493556799
  H         9.0075885397        3.3189390211        3.1570576748
  H         9.1431940833        1.5708523023        3.2895303413
 Pb        -0.3189539924        4.9350561267       -0.0368566293
 Br         2.5356847852        5.1696152944        0.2954366222
 Br        -0.7558388181        7.4432795048       -1.1764456151
 Br        -0.5165558757        5.9293168286        2.5596545634
  C         2.2802526106        7.5272513345        2.9107710720
  N         1.7893005468        7.7449152116        1.5194838186
  H         1.6658719868        8.7579641694        1.3866300843
  H         0.9143313667        7.2390565743        1.2925633523
  H         2.5209023336        7.4132230649        0.8706753694
  H         1.4561063592        7.5286451525        3.6271243536
  H         2.9851388515        8.3352368730        3.1218067281
  H         2.8251491562        6.5824367416        2.9184493586
 Pb         5.4076110930        4.8275344834       -0.0685540527
 Br         8.2791886565        4.5680560548       -0.4086258613
 Br         5.2049570165        7.3691976685        1.0801867909
 Br         5.8104567081        3.8670347101        2.5089330453
  C         7.9927972389        7.2529149141        2.9206316188
  N         8.3203274651        7.1677461152        1.4649812574
  H         8.1611140031        8.0844327365        0.9925689376
  H         7.7236366896        6.4680250276        0.9955974684
  H         9.3029601227        6.9109549904        1.3029280252
  H         7.4371321591        8.1714813019        3.0851176459
  H         8.9116201227        7.2462184284        3.5030898221
  H         7.3760043895        6.3876587114        3.1770152500
 Pb        -0.3142462033       -0.1579679043        5.0754749815
 Br         2.5465643450       -0.0110700216        4.9216929089
 Br        -0.1283313140        2.3583377600        3.9315442224
 Br         0.0684690966        0.8435464704        7.6614351863
  C         2.7647886044        2.5648365178        8.0895686198
  N         2.4333767862        2.5930413655        6.6426716358
  H         2.2128088318        3.5402901316        6.2986336927
  H         1.6231947119        1.9927746771        6.4242811106
  H         3.2542984024        2.2701985232        6.0984117852
  H         1.8527577776        2.5927472655        8.6834757434
  H         3.3700651390        3.4410426638        8.3171679691
  H         3.3396856721        1.6487447791        8.2717082782
 Pb         5.4010902662       -0.2381362655        5.1016416991
 Br         8.2617088555       -0.3291466284        5.0979384342
 Br         5.7213436663        2.3035169060        6.2024275337
 Br         5.2356360260       -1.3035344187        7.6766082878
  C         8.4554443426        2.0011836543        7.9309833257
  N         8.9881324891        2.2304097316        6.5592773340
  H         8.9656780391        3.2377851300        6.3337155217
  H         8.3972316163        1.7441975547        5.8666898123
  H         9.9578554156        1.9030799320        6.4258742944
  H         7.7982281962        2.8456974738        8.1360483426
  H         9.2595866052        1.9772416416        8.6609162928
  H         7.8650005573        1.0775528171        7.9173390404
 Pb        -0.3224044883        4.8619989960        5.1148552165
 Br         2.5098018208        4.8966208726        4.6016247359
 Br        -0.4920232343        7.4150483777        6.2528462267
 Br        -0.1603510994        3.8305727049        7.6882406810
  C         2.1854679595        7.2364773144        8.0762739472
  N         2.5493344780        7.4612587870        6.6387156157
  H         2.3950325789        8.4437526305        6.3423902886
  H         1.9677618948        6.8405737187        6.0401306366
  H         3.5318682396        7.2017146843        6.4498951375
  H         1.5897879799        8.0763721376        8.4033487769
  H         3.0917643922        7.1777417617        8.6740505899
  H         1.6045452449        6.3159970649        8.1534230420
 Pb         5.3519599260        4.8377836414        5.0658673665
 Br         8.2255162048        4.8940752927        5.3401141917
 Br         5.0600539842        7.3645225586        3.9434749514
 Br         4.8559300386        5.8022360322        7.6375071812
  C         7.7285635760        6.5913301868        7.9327876157
  N         7.6983471028        7.4396147308        6.7116158464
  H         7.9125219605        8.4293509152        6.9079189431
  H         6.7865836160        7.4059242418        6.2184460001
  H         8.4158065022        7.0939626186        6.0494470633
  H         7.1466088214        7.0868492670        8.7205664173
  H         8.7805004642        6.4625861330        8.1967839194
  H         7.2938487146        5.6285934781        7.6876446344
      96
 i =       82, E =      -806.1020635197
 Pb        -0.3401703102       -0.1422618000       -0.0386448887
 Br         2.5504557948       -0.0554233840       -0.1281929026
 Br         0.0585983338        2.4000292421        1.0694537995
 Br        -0.7400754628       -1.1602712736        2.5324906209
  C         2.7411379362        2.2695594400        2.7687520665
  N         3.2759111377        2.4211418416        1.3876965051
  H         3.1572918100        3.3973115775        1.0685710313
  H         2.7482985141        1.8083820445        0.7457656003
  H         4.2653899168        2.1476625500        1.2913227444
  H         2.1331108649        3.1598947354        2.9508561550
  H         3.5601768013        2.2397790431        3.4882246658
  H         2.0996400973        1.3851459728        2.8079587747
 Pb         5.4192971150       -0.1995984341       -0.0561762076
 Br         8.2498946601       -0.3997625159       -0.3277322585
 Br         5.6289662064        2.3084920784       -1.2160277606
 Br         5.5804878526        0.8241472411        2.5454324435
  C         8.4860724168        2.3711679173        2.9945562788
  N         8.2256529103        2.2131290536        1.5279078344
  H         8.4782321258        3.0930172096        1.0171353810
  H         7.2323384402        2.0322982584        1.3034157454
  H         8.8036478041        1.4727135952        1.1171046042
  H         7.5499595591        2.3410076233        3.5553705466
  H         9.0022585420        3.3113622202        3.1570861931
  H         9.1300623605        1.5625975262        3.2870388633
 Pb        -0.3233113338        4.9224001349       -0.0326096724
 Br         2.5303192246        5.1777913621        0.2817048861
 Br        -0.7715531840        7.4288264175       -1.1827317013
 Br        -0.5167619661        5.9263947061        2.5630212558
  C         2.2678814245        7.5169559588        2.9007113525
  N         1.7904536246        7.7389145635        1.5193244257
  H         1.6312723715        8.7453813227        1.3983969102
  H         0.9237773169        7.2181018099        1.2860380812
  H         2.5211711103        7.4240043550        0.8587259989
  H         1.4498620084        7.5296005519        3.6216753309
  H         2.9760035754        8.3224669543        3.1024683542
  H         2.8117114651        6.5690133753        2.9089928357
 Pb         5.3948856146        4.8268957330       -0.0645801907
 Br         8.2698995089        4.5502476940       -0.3929801740
 Br         5.1916815014        7.3620487684        1.0818568592
 Br         5.8254826721        3.8644864119        2.5064926322
  C         7.9922663168        7.2415438825        2.9140770481
  N         8.2986129686        7.1637308130        1.4581401923
  H         8.1394827673        8.0752347016        0.9884155168
  H         7.7036235117        6.4430698783        0.9959269819
  H         9.2883331851        6.9081181216        1.2897884534
  H         7.4432168970        8.1604578440        3.0864454018
  H         8.9109660190        7.2276957140        3.5026495936
  H         7.3756469808        6.3851408658        3.1863560265
 Pb        -0.3013056342       -0.1662375774        5.0695072614
 Br         2.5583251057       -0.0039695091        4.9160871856
 Br        -0.1174959493        2.3586585606        3.9199558646
 Br         0.0884299520        0.8442825623        7.6549821575
  C         2.7668434617        2.5712643899        8.0834650453
  N         2.4422746831        2.6035541745        6.6353473379
  H         2.2191088062        3.5469529162        6.2934105665
  H         1.6323779897        1.9959956760        6.4179892542
  H         3.2683961648        2.2791577510        6.0995503845
  H         1.8523871766        2.6078112407        8.6762269372
  H         3.3736927649        3.4429755995        8.3176271940
  H         3.3269816820        1.6549315006        8.2734140995
 Pb         5.4049054058       -0.2341974301        5.1024712161
 Br         8.2615792128       -0.3311026304        5.0964130754
 Br         5.7261916304        2.3064902024        6.1896472039
 Br         5.2172785131       -1.3109151487        7.6713108744
  C         8.4599423436        1.9892288384        7.9219266520
  N         8.9850750461        2.2325917183        6.5551123368
  H         8.9642698774        3.2386225981        6.3289508882
  H         8.4046653104        1.7314962932        5.8599423244
  H         9.9556515127        1.9107189482        6.4271517304
  H         7.8060408611        2.8366024401        8.1360133788
  H         9.2618119727        1.9555274463        8.6575212907
  H         7.8686039902        1.0699662998        7.9044399895
 Pb        -0.3209236230        4.8687970015        5.1102831496
 Br         2.5097160683        4.8944975815        4.5939843852
 Br        -0.4909793878        7.4106693826        6.2522054128
 Br        -0.1627131815        3.8215527011        7.6886731705
  C         2.1810329546        7.2378433341        8.0664701527
  N         2.5481476333        7.4409942800        6.6267135688
  H         2.3974376731        8.4168454471        6.3129261085
  H         1.9594473798        6.8292558263        6.0379930687
  H         3.5313767967        7.1773802394        6.4369629197
  H         1.5873285486        8.0798686555        8.3909661820
  H         3.0889963719        7.1754326537        8.6621126384
  H         1.6012852935        6.3221195011        8.1447536528
 Pb         5.3515280126        4.8379109582        5.0675027172
 Br         8.2239448158        4.8812132390        5.3307637659
 Br         5.0623322079        7.3557801121        3.9408113348
 Br         4.8416679635        5.7994818403        7.6299855916
  C         7.7220384113        6.5698644112        7.9287471073
  N         7.6882960429        7.4178063578        6.7119155428
  H         7.9210739538        8.4046725463        6.9074578715
  H         6.7827997329        7.3896255571        6.2050960106
  H         8.4126721735        7.0728448055        6.0563451750
  H         7.1543285531        7.0671407171        8.7180605360
  H         8.7648102331        6.4243546085        8.1807714221
  H         7.2673691170        5.6176644391        7.6841149053
      96
 i =       83, E =      -806.1041956464
 Pb        -0.3453279775       -0.1507230434       -0.0427195365
 Br         2.5407475644       -0.0381812557       -0.0709815175
 Br         0.0641066670        2.4018398602        1.0742852952
 Br        -0.7726426761       -1.1544417212        2.5300267473
  C         2.7563038026        2.2904334885        2.7639157632
  N         3.2952551628        2.4592540919        1.3842600186
  H         3.1750608129        3.4317190874        1.0721677409
  H         2.7739381206        1.8469600322        0.7313338504
  H         4.2886754619        2.1885606677        1.2919130889
  H         2.1382737780        3.1606833956        2.9533729849
  H         3.5721175249        2.2607061697        3.4886489067
  H         2.1336998362        1.4027117636        2.7883350382
 Pb         5.3963604261       -0.1854748507       -0.0519318632
 Br         8.2200801574       -0.4172728070       -0.3758441568
 Br         5.6274103656        2.3175288765       -1.2049802916
 Br         5.5874010431        0.8253320207        2.5515732268
  C         8.4756866022        2.3540025045        2.9902159877
  N         8.2133140415        2.1844529283        1.5317560272
  H         8.4691284014        3.0611925320        1.0212329811
  H         7.2309230225        1.9896016118        1.3039557656
  H         8.7951361049        1.4220939692        1.1330292830
  H         7.5413943352        2.3141869614        3.5614491027
  H         8.9726252523        3.3040317382        3.1514458992
  H         9.1229987353        1.5500086611        3.2991881169
 Pb        -0.3390556559        4.9333414394       -0.0358158829
 Br         2.5227954165        5.1972203262        0.2622672043
 Br        -0.7928645435        7.4311124115       -1.1709824848
 Br        -0.5217671986        5.9311145740        2.5654145344
  C         2.2678633170        7.5147087600        2.8906867799
  N         1.7727413995        7.7409104982        1.5202937186
  H         1.5777703345        8.7401092921        1.4170097817
  H         0.9314412374        7.1972947889        1.2658067038
  H         2.5156821131        7.4665872688        0.8529544711
  H         1.4503230942        7.5409064662        3.6060612701
  H         2.9717575103        8.3208260271        3.0885470553
  H         2.7885746383        6.5629934584        2.9007282511
 Pb         5.3891100106        4.8270176931       -0.0603252358
 Br         8.2509561953        4.5254212949       -0.3652630654
 Br         5.1665832000        7.3731474697        1.0903227897
 Br         5.8458008044        3.8727399307        2.5043217975
  C         7.9735132110        7.2354628759        2.9195138919
  N         8.2653029759        7.1539064190        1.4546397803
  H         8.0872703023        8.0610693110        0.9816368372
  H         7.6681550135        6.4416568406        1.0003604421
  H         9.2557772954        6.9163246805        1.2618937616
  H         7.4353272962        8.1591251773        3.1007562427
  H         8.9044236676        7.2107424412        3.4940237537
  H         7.3703841440        6.3939613487        3.1913659801
 Pb        -0.2864753907       -0.1503263543        5.0690611473
 Br         2.5731865462       -0.0016883877        4.9090265037
 Br        -0.1038567965        2.3670789495        3.9250226273
 Br         0.1169247662        0.8288797747        7.6505536540
  C         2.7713665092        2.5901218829        8.0891502803
  N         2.4636812887        2.6258438595        6.6390773374
  H         2.2289729431        3.5666825190        6.2900819100
  H         1.6586818356        2.0051772377        6.4168196496
  H         3.2887580835        2.2980210319        6.1062110133
  H         1.8491405611        2.6391959300        8.6724220891
  H         3.3871990254        3.4432357257        8.3271970767
  H         3.3018478854        1.6721957923        8.2808357460
 Pb         5.4114155063       -0.2333634485        5.1118815459
 Br         8.2663723316       -0.3389126925        5.1093639986
 Br         5.7308030545        2.3112247530        6.1897180397
 Br         5.1911113108       -1.3103948263        7.6690031348
  C         8.4548541664        1.9784564407        7.9131801170
  N         8.9852725131        2.2402670808        6.5507193210
  H         8.9487816391        3.2457553887        6.3306361388
  H         8.4151525030        1.7196816719        5.8591082067
  H         9.9549518797        1.9222162898        6.4299031050
  H         7.8082399819        2.8176959889        8.1502838995
  H         9.2565977057        1.9289229451        8.6501831183
  H         7.8672241889        1.0639418331        7.8913775797
 Pb        -0.3124130163        4.8635922037        5.1106752930
 Br         2.5112396693        4.9058674107        4.5891486447
 Br        -0.4968442739        7.4149704365        6.2483984531
 Br        -0.1643914347        3.8229007327        7.6890685135
  C         2.1693506574        7.2577791457        8.0577202981
  N         2.5391721461        7.4276986804        6.6148098836
  H         2.4018439001        8.3951262772        6.2778394613
  H         1.9449338706        6.8189450956        6.0371048582
  H         3.5236503949        7.1556083046        6.4279430177
  H         1.5817199844        8.1089992452        8.3765075554
  H         3.0791277048        7.1858244454        8.6519302472
  H         1.5909777912        6.3500909525        8.1416892868
 Pb         5.3406157496        4.8440590459        5.0626861599
 Br         8.2231972968        4.8693061102        5.3261568046
 Br         5.0557899895        7.3562305708        3.9423472660
 Br         4.8164428637        5.7983896587        7.6251511468
  C         7.7021665304        6.5491663294        7.9298469555
  N         7.6781750818        7.3949482960        6.7167529318
  H         7.9258023539        8.3777885502        6.9221661800
  H         6.7731296948        7.3831945249        6.2012581001
  H         8.4101267515        7.0489590328        6.0710877713
  H         7.1602681701        7.0435332330        8.7331226810
  H         8.7443308455        6.3585037075        8.1626853118
  H         7.2205153435        5.6106607019        7.6843673371
      96
 i =       84, E =      -806.1086597290
 Pb        -0.3697517352       -0.1388201387       -0.0394243106
 Br         2.5239503224       -0.0022516594        0.0048440456
 Br         0.0683043324        2.4072487207        1.0675894118
 Br        -0.8159241204       -1.1468694325        2.5283133688
  C         2.7811392299        2.3101740959        2.7532271706
  N         3.3374382918        2.5034983992        1.3794615004
  H         3.2025530469        3.4771022075        1.0762172488
  H         2.8290656815        1.8955260160        0.7085144546
  H         4.3291714531        2.2447374491        1.2871120809
  H         2.1533936241        3.1802102358        2.9419718428
  H         3.5902198252        2.2818825509        3.4822624530
  H         2.1639862294        1.4182324888        2.7527741551
 Pb         5.3923542680       -0.1793205730       -0.0457884656
 Br         8.2035799086       -0.4515820625       -0.4307753250
 Br         5.6346389371        2.3293073534       -1.2017334016
 Br         5.5970513710        0.8335434690        2.5518999936
  C         8.4779723188        2.3268630891        2.9879551297
  N         8.2146819973        2.1235012233        1.5292223683
  H         8.4696558439        2.9943838943        1.0201312558
  H         7.2237027932        1.9380926076        1.3107647476
  H         8.8024275392        1.3689644921        1.1436384699
  H         7.5471226612        2.2757767864        3.5604864658
  H         8.9478830241        3.3041116217        3.1330062819
  H         9.1473782548        1.5375188529        3.3057853200
 Pb        -0.3449672078        4.9264388422       -0.0208485434
 Br         2.5106947239        5.2250162673        0.2423530797
 Br        -0.8257739659        7.4268329375       -1.1749710212
 Br        -0.5317828189        5.9466985104        2.5690636878
  C         2.2642148689        7.5211866787        2.8737537666
  N         1.7376193627        7.7482205728        1.5128604116
  H         1.4952450523        8.7418482481        1.4413375699
  H         0.9241521112        7.1667894330        1.2450735265
  H         2.5017153093        7.5359823877        0.8411455893
  H         1.4505818296        7.5528316133        3.5938331048
  H         2.9655058510        8.3339421217        3.0617534396
  H         2.7846342092        6.5629529979        2.8845299770
 Pb         5.3815846383        4.8440399843       -0.0540011131
 Br         8.2435825149        4.4956625280       -0.3347483725
 Br         5.1334279193        7.3809641444        1.0969324891
 Br         5.8730329846        3.8801295933        2.5024264624
  C         7.9630170236        7.2310369785        2.9142857684
  N         8.2318385892        7.1465440362        1.4422628618
  H         8.0197320217        8.0482092651        0.9687767199
  H         7.6348366702        6.4321578583        1.0030049197
  H         9.2206829568        6.9249147412        1.2251403014
  H         7.4407207931        8.1594816559        3.1070281152
  H         8.9008642237        7.1925766124        3.4745538422
  H         7.3333196677        6.4017708648        3.1991545351
 Pb        -0.2718339036       -0.1513568888        5.0556492733
 Br         2.5836068679        0.0151660196        4.8873911617
 Br        -0.0927110349        2.3723761318        3.9095200711
 Br         0.1586452326        0.8344552887        7.6327950310
  C         2.7790269690        2.6162194983        8.0868512611
  N         2.4893779381        2.6420216624        6.6315577001
  H         2.2444873811        3.5802640816        6.2729838006
  H         1.6919598337        2.0192386590        6.4016091295
  H         3.3180075187        2.3245795802        6.1012736880
  H         1.8494705557        2.6865292916        8.6556400411
  H         3.4067650319        3.4606187518        8.3210661023
  H         3.2922742305        1.6928445870        8.2866030627
 Pb         5.4137985018       -0.2309090654        5.1124710408
 Br         8.2717970736       -0.3550850955        5.1284942731
 Br         5.7488220958        2.3150100828        6.1929687877
 Br         5.1619908491       -1.3047848279        7.6616915757
  C         8.4619280176        1.9575193481        7.8948244442
  N         9.0065818037        2.2355377432        6.5355948418
  H         8.9432342780        3.2426722617        6.3174414550
  H         8.4514055022        1.7107558617        5.8390556739
  H         9.9808601693        1.9362871941        6.4249562375
  H         7.8204298654        2.8000411832        8.1471763772
  H         9.2628945353        1.8969484808        8.6236414310
  H         7.8666051781        1.0480115354        7.8497719940
 Pb        -0.3044659190        4.8760911980        5.1073835972
 Br         2.5129132680        4.9200020778        4.5654205391
 Br        -0.5009328208        7.4210999318        6.2319438805
 Br        -0.1669809612        3.8134594106        7.6776696916
  C         2.1533021702        7.2946771832        8.0309521673
  N         2.5234013631        7.4218122506        6.5861542466
  H         2.4066483831        8.3799305068        6.2200024375
  H         1.9306614912        6.7931851565        6.0211027743
  H         3.5085422050        7.1289304035        6.4122434008
  H         1.5796209770        8.1619538797        8.3387209175
  H         3.0585818444        7.2069579531        8.6307670783
  H         1.5482779542        6.3970915999        8.1342845553
 Pb         5.3372568817        4.8473477309        5.0564437348
 Br         8.2209121571        4.8630704033        5.3161021122
 Br         5.0391715618        7.3610193590        3.9385064127
 Br         4.7860708496        5.7991247209        7.6137033308
  C         7.6788807260        6.5051598301        7.9153321547
  N         7.6758333659        7.3703367104        6.7143958106
  H         7.9314196061        8.3474210667        6.9347624986
  H         6.7685438174        7.3835125757        6.1944120029
  H         8.4047804703        7.0136470177        6.0704918576
  H         7.1762864203        7.0121921911        8.7418438587
  H         8.7194331659        6.2582927194        8.1233153725
  H         7.1554601101        5.5855039538        7.6678429378
      96
 i =       85, E =      -806.1132674200
 Pb        -0.3775652826       -0.1400055008       -0.0497883253
 Br         2.5113852315        0.0341482201        0.0693448430
 Br         0.0599675640        2.4019879877        1.0703196144
 Br        -0.8516894764       -1.1348778979        2.5112345203
  C         2.8176702652        2.3350601834        2.7397727708
  N         3.3661588801        2.5445327899        1.3708514106
  H         3.2255365343        3.5198157016        1.0886650838
  H         2.8582309774        1.9316754353        0.7016222823
  H         4.3638426394        2.2805106445        1.2864203843
  H         2.1694950507        3.1835156184        2.9361436101
  H         3.6178088559        2.3067207321        3.4832699426
  H         2.1984844095        1.4278222919        2.7407586150
 Pb         5.3822337617       -0.1753780968       -0.0386397000
 Br         8.1959948661       -0.4911013307       -0.4803832814
 Br         5.6434676575        2.3390288296       -1.1997135110
 Br         5.6133617789        0.8399351113        2.5569524418
  C         8.4733524697        2.3030528722        2.9974608296
  N         8.2236078580        2.0748205582        1.5377686323
  H         8.4757824211        2.9417582597        1.0078451560
  H         7.2307420721        1.8862832383        1.3180959362
  H         8.8121932507        1.3225137941        1.1577949800
  H         7.5408005516        2.2629634696        3.5508296813
  H         8.9442144577        3.2771428381        3.1201989416
  H         9.1307120801        1.5197186587        3.3164782655
 Pb        -0.3496310031        4.9291911556       -0.0155540628
 Br         2.5024976351        5.2434315313        0.2212403602
 Br        -0.8401458674        7.4275856417       -1.1815551467
 Br        -0.5308658659        5.9649001656        2.5618048912
  C         2.2473330684        7.5335164632        2.8586575420
  N         1.7101740376        7.7570028755        1.5004662049
  H         1.4368433107        8.7445745191        1.4612275121
  H         0.9169391792        7.1531674437        1.2148974494
  H         2.4929907947        7.6032862298        0.8326204704
  H         1.4408281876        7.5734920621        3.5905421707
  H         2.9592114618        8.3447734078        3.0341166811
  H         2.7769843602        6.5641225066        2.8702394220
 Pb         5.3850919764        4.8627498116       -0.0539814565
 Br         8.2467410760        4.4799168887       -0.3059905952
 Br         5.1117879150        7.3927061215        1.0975275051
 Br         5.8871481660        3.8966585469        2.5041531242
  C         7.9626646615        7.2302062018        2.9122143563
  N         8.2093782641        7.1537402464        1.4397905582
  H         7.9776316777        8.0512566915        0.9703827404
  H         7.6177562604        6.4162460088        1.0123432513
  H         9.1914744085        6.9328099417        1.1996387574
  H         7.4521952681        8.1690938724        3.1157083481
  H         8.9066845852        7.1879888808        3.4554422679
  H         7.3227447664        6.4090768212        3.2061371162
 Pb        -0.2575086949       -0.1449370356        5.0408222716
 Br         2.5908655993        0.0331183178        4.8628151117
 Br        -0.0799577227        2.3777295080        3.8994356914
 Br         0.1893804621        0.8423093484        7.6115897802
  C         2.7760615942        2.6327292832        8.0761517025
  N         2.4983468475        2.6548862316        6.6148319745
  H         2.2659323877        3.5934874979        6.2722344461
  H         1.7096556420        2.0293829534        6.3707589601
  H         3.3475313586        2.3555399882        6.1025961899
  H         1.8460516343        2.7249003584        8.6371088032
  H         3.4133833259        3.4727657748        8.3178543405
  H         3.2884309529        1.6961717342        8.3030680107
 Pb         5.4184783688       -0.2252137999        5.1115522205
 Br         8.2847496189       -0.3666579442        5.1560387740
 Br         5.7739686218        2.3266962792        6.1875719464
 Br         5.1426501822       -1.2965719233        7.6594375368
  C         8.4794659251        1.9500238957        7.8790054687
  N         9.0238041779        2.2297141971        6.5174352477
  H         8.9329473751        3.2367980007        6.2990529335
  H         8.4742646775        1.7025457212        5.8234088145
  H        10.0091884132        1.9490869662        6.4136600908
  H         7.8354176464        2.7855616760        8.1468230229
  H         9.2822919361        1.8749441324        8.6046746152
  H         7.8673110815        1.0435827385        7.8192033925
 Pb        -0.3078351953        4.8779096615        5.0983176002
 Br         2.5195824561        4.9351697463        4.5456719864
 Br        -0.5001437978        7.4258496016        6.2303253602
 Br        -0.1699747285        3.8088477564        7.6650622224
  C         2.1464788875        7.3236169837        8.0088605838
  N         2.5108670105        7.4224614321        6.5639820413
  H         2.4026541287        8.3748611004        6.1760447876
  H         1.9174910218        6.7810295417        6.0084307327
  H         3.4897942611        7.1213719637        6.3870535267
  H         1.5761626548        8.1990458918        8.3086841181
  H         3.0503166704        7.2457880929        8.6043419598
  H         1.5441167978        6.4294429332        8.1283606684
 Pb         5.3574986984        4.8527528320        5.0506014955
 Br         8.2278214402        4.8635569226        5.3013969281
 Br         5.0299014799        7.3734580412        3.9381539203
 Br         4.7700275249        5.8126741131        7.6034688502
  C         7.6713266386        6.4688873949        7.9015688482
  N         7.6759053436        7.3643560427        6.7137378214
  H         7.9272474153        8.3378206679        6.9395932161
  H         6.7763959184        7.3804203569        6.1879963386
  H         8.3987891930        6.9942780741        6.0684034702
  H         7.1942312699        6.9889354909        8.7368305255
  H         8.6940973809        6.2077370756        8.0970443778
  H         7.1265865929        5.5618076863        7.6560524870
      96
 i =       86, E =      -806.1163882095
 Pb        -0.3817143912       -0.1392272791       -0.0578563359
 Br         2.5111320466        0.0514444507        0.0967219019
 Br         0.0500077530        2.3995015988        1.0731865322
 Br        -0.8718933538       -1.1282161038        2.5074112457
  C         2.8264685302        2.3293551601        2.7436928381
  N         3.3802983857        2.5473887373        1.3788719476
  H         3.2324226056        3.5263961634        1.0963172778
  H         2.8712406888        1.9408220072        0.7080900135
  H         4.3732130350        2.2870408603        1.2839860254
  H         2.1634151510        3.1811788089        2.9393592460
  H         3.6260982089        2.3068618141        3.4831136772
  H         2.2254445277        1.4137887176        2.7359591303
 Pb         5.3808887837       -0.1699183363       -0.0260979227
 Br         8.1945410080       -0.5155282677       -0.5093583034
 Br         5.6525968882        2.3394020497       -1.1963939793
 Br         5.6244556417        0.8417899902        2.5703166955
  C         8.4610432894        2.2881973258        2.9942984796
  N         8.2359648075        2.0559970979        1.5353688673
  H         8.4811015964        2.9175497171        1.0017354028
  H         7.2391742854        1.8595946994        1.3204709463
  H         8.8182703897        1.2821454864        1.1614423643
  H         7.5242920912        2.2498523736        3.5447227865
  H         8.9373702808        3.2583186140        3.1097501136
  H         9.1278016183        1.4966850247        3.3407957902
 Pb        -0.3402508843        4.9183769803       -0.0154178604
 Br         2.5064726864        5.2445176100        0.2142908830
 Br        -0.8341685846        7.4172802251       -1.1912352189
 Br        -0.5222588280        5.9697313268        2.5623593371
  C         2.2378941291        7.5399893512        2.8518947556
  N         1.7003206473        7.7638256353        1.4939619383
  H         1.4120739478        8.7469249912        1.4750013684
  H         0.9094322228        7.1662565006        1.1950012936
  H         2.4773962909        7.6377088779        0.8227632305
  H         1.4326742192        7.5707179605        3.5925698703
  H         2.9516212394        8.3480697566        3.0229909604
  H         2.7627370344        6.5720006321        2.8527865788
 Pb         5.3797691342        4.8631770969       -0.0530063817
 Br         8.2526578948        4.4736620820       -0.2936079005
 Br         5.1053755772        7.3867517794        1.1042015430
 Br         5.8923874169        3.9048585225        2.5068055602
  C         7.9528659029        7.2242777460        2.9188438440
  N         8.1945929286        7.1478030958        1.4484639704
  H         7.9634238756        8.0445689283        0.9778762462
  H         7.6153701614        6.4054883084        1.0169453797
  H         9.1773527514        6.9343207784        1.2058489592
  H         7.4408453624        8.1629016159        3.1229986228
  H         8.8986432605        7.1804546880        3.4557764619
  H         7.3165728188        6.4040472281        3.2051626911
 Pb        -0.2575218047       -0.1542398814        5.0354597946
 Br         2.5964796262        0.0426255193        4.8425609856
 Br        -0.0683805911        2.3764556816        3.8884186350
 Br         0.2081517898        0.8410859962        7.6057834829
  C         2.7735633682        2.6270713952        8.0721482622
  N         2.5003917650        2.6550814168        6.6112834170
  H         2.2697186742        3.5988097830        6.2727245844
  H         1.7194371216        2.0282770172        6.3506698598
  H         3.3570593729        2.3685148339        6.1015235076
  H         1.8473416298        2.7337524969        8.6285014684
  H         3.4163963969        3.4730971494        8.3123799749
  H         3.2833816432        1.6855207999        8.3047492305
 Pb         5.4257957586       -0.2160098432        5.1199517983
 Br         8.2855536938       -0.3694866211        5.1838878674
 Br         5.7920515642        2.3336062460        6.1880072052
 Br         5.1329296919       -1.2890705302        7.6651825650
  C         8.4903470854        1.9498645854        7.8640075790
  N         9.0255004985        2.2294985472        6.5044930259
  H         8.9284773691        3.2325658236        6.2776511301
  H         8.4840498997        1.6887842431        5.8070476024
  H        10.0160220245        1.9589800535        6.3965539498
  H         7.8381169840        2.7787935474        8.1377153962
  H         9.2928196707        1.8686908652        8.5945421882
  H         7.8752452969        1.0458766873        7.8039678753
 Pb        -0.2997656409        4.8875292575        5.0934013670
 Br         2.5279344411        4.9390550859        4.5467100095
 Br        -0.5034122888        7.4254231418        6.2283638855
 Br        -0.1723280904        3.8044310921        7.6594826651
  C         2.1427804137        7.3421030719        7.9964726847
  N         2.5018177085        7.4328451094        6.5521720925
  H         2.3845724156        8.3831576593        6.1648522761
  H         1.9102597548        6.7875581450        5.9994607360
  H         3.4788195807        7.1374441849        6.3742407487
  H         1.5704264638        8.2166388920        8.2942717115
  H         3.0496343375        7.2773645177        8.5886732300
  H         1.5473296680        6.4449762560        8.1336809557
 Pb         5.3619432752        4.8594135552        5.0506712309
 Br         8.2296753737        4.8658610749        5.2910501516
 Br         5.0248521826        7.3817689790        3.9442446627
 Br         4.7662187400        5.8249110317        7.5991264671
  C         7.6673761322        6.4538610700        7.8984267877
  N         7.6666548272        7.3579527017        6.7135301288
  H         7.9223849360        8.3316650977        6.9511281551
  H         6.7694060215        7.3807480090        6.1879862376
  H         8.3861373614        6.9946987371        6.0617968372
  H         7.1851100897        6.9539639651        8.7279829645
  H         8.6940378373        6.1918178247        8.0879375125
  H         7.1414692181        5.5467176755        7.6392882435
      96
 i =       87, E =      -806.1191549711
 Pb        -0.3896307546       -0.1471310674       -0.0717223220
 Br         2.5087003281        0.0744152174        0.1371862657
 Br         0.0461136417        2.3895589006        1.0737042619
 Br        -0.8989815113       -1.1273151340        2.4966104568
  C         2.8462363718        2.3341467311        2.7513433944
  N         3.4041182575        2.5629755652        1.3931163439
  H         3.2472861815        3.5497202516        1.1224771587
  H         2.8912104948        1.9693703170        0.7198314859
  H         4.3918803124        2.3047345746        1.2855240040
  H         2.1554049721        3.1656607688        2.9528401411
  H         3.6421094329        2.3218459997        3.4878948561
  H         2.2802433609        1.4034284290        2.7359023706
 Pb         5.3883279342       -0.1763198933       -0.0040944057
 Br         8.1893825098       -0.5508923023       -0.5560228609
 Br         5.6682979979        2.3328756028       -1.2002891698
 Br         5.6380425398        0.8453446982        2.5869019097
  C         8.4618319280        2.2557264136        3.0019705713
  N         8.2516601488        2.0036580929        1.5371579347
  H         8.4901374350        2.8557697841        0.9849416927
  H         7.2578766413        1.8061389570        1.3168406652
  H         8.8334324417        1.2348370383        1.1731586621
  H         7.5079410741        2.2246107520        3.5297436342
  H         8.9372770364        3.2380328885        3.1114744986
  H         9.0879977183        1.4650229137        3.3744893892
 Pb        -0.3387836637        4.9151977792       -0.0210590753
 Br         2.5135116843        5.2486457045        0.2048725840
 Br        -0.8191825120        7.4026592291       -1.2005745519
 Br        -0.5199794122        5.9718389661        2.5518830822
  C         2.2233323658        7.5428959811        2.8452242884
  N         1.6912075721        7.7791632842        1.4935319535
  H         1.3592501442        8.7549757249        1.4963568592
  H         0.9064579681        7.1738126811        1.1768490877
  H         2.4514087996        7.6954554117        0.8078202709
  H         1.4242722901        7.5749909616        3.5901984681
  H         2.9393827357        8.3492526956        3.0107473708
  H         2.7253614631        6.5827269249        2.8301883300
 Pb         5.3919425129        4.8654970839       -0.0517297693
 Br         8.2550613783        4.4594033187       -0.2770271810
 Br         5.0942386335        7.3800282506        1.1152958188
 Br         5.9057395188        3.9070469278        2.5050653389
  C         7.9408800365        7.2222855438        2.9279692147
  N         8.1658752098        7.1368050512        1.4557132565
  H         7.9301938797        8.0334763995        0.9867426297
  H         7.5968619742        6.3948097265        1.0285400538
  H         9.1555021286        6.9370862669        1.2153983464
  H         7.4301028920        8.1497321448        3.1422714095
  H         8.8882395475        7.1622933861        3.4627769447
  H         7.2964189590        6.3988751650        3.2182315007
 Pb        -0.2582859746       -0.1467713003        5.0283595336
 Br         2.5966214687        0.0494510941        4.8116134926
 Br        -0.0452182115        2.3807061882        3.8855735387
 Br         0.2311195522        0.8290430534        7.5968598584
  C         2.7718539317        2.6280718924        8.0799100240
  N         2.5137069433        2.6633479641        6.6168090987
  H         2.2717518552        3.6159564580        6.2819886657
  H         1.7441648185        2.0308294104        6.3291358319
  H         3.3785704305        2.3915685593        6.1099349346
  H         1.8440514354        2.7480462061        8.6296640756
  H         3.4287852183        3.4583986960        8.3197231753
  H         3.2551490587        1.6805000919        8.3082494011
 Pb         5.4315440086       -0.2024583176        5.1355645970
 Br         8.2868151367       -0.3751370963        5.2379620468
 Br         5.8079351791        2.3412881120        6.2013600100
 Br         5.1144859341       -1.2795777742        7.6832974502
  C         8.5021295954        1.9421724202        7.8541285482
  N         9.0303831298        2.2292182581        6.5009603341
  H         8.9195908229        3.2260932268        6.2552802230
  H         8.5028301792        1.6693824766        5.7972064495
  H        10.0209369388        1.9811699073        6.3727773491
  H         7.8428536905        2.7750882292        8.1332782115
  H         9.3030167657        1.8589591916        8.5869044955
  H         7.8922797048        1.0457134145        7.7937890987
 Pb        -0.2871391220        4.8731909529        5.0819932198
 Br         2.5351994408        4.9437362033        4.5485066360
 Br        -0.5224530331        7.4203029487        6.2290274551
 Br        -0.1608246001        3.7955662442        7.6499077697
  C         2.1361308174        7.3781255487        7.9828294714
  N         2.4805203939        7.4552882506        6.5369861181
  H         2.3509307070        8.4032810765        6.1511606013
  H         1.8909595811        6.7981338709        5.9929136895
  H         3.4596345348        7.1598134015        6.3676885445
  H         1.5590702031        8.2441297890        8.2736843080
  H         3.0468513835        7.3347439688        8.5753133414
  H         1.5515303774        6.4758424673        8.1535068316
 Pb         5.3631154825        4.8692255446        5.0549403546
 Br         8.2354413392        4.8632812019        5.2819042477
 Br         5.0192761048        7.3930460796        3.9509707983
 Br         4.7559616076        5.8357487042        7.6012489577
  C         7.6623392684        6.4227863718        7.9020856101
  N         7.6493794359        7.3398195036        6.7234681022
  H         7.9079722832        8.3119558713        6.9830649657
  H         6.7519608453        7.3770483232        6.2039786031
  H         8.3675828191        7.0036801103        6.0598759191
  H         7.1796139359        6.9039096566        8.7376397115
  H         8.7010490121        6.1566065964        8.0818863555
  H         7.1463555783        5.5137722980        7.6202501575
      96
 i =       88, E =      -806.1222391623
 Pb        -0.3892567107       -0.1576364134       -0.0867049503
 Br         2.5140983940        0.1026413183        0.1824076669
 Br         0.0572183886        2.3828181519        1.0682880363
 Br        -0.9355161024       -1.1267617720        2.4858936262
  C         2.8749195590        2.3420984217        2.7465322982
  N         3.4308453659        2.5977163642        1.4021163785
  H         3.2766952476        3.5906804677        1.1565273778
  H         2.9269337403        2.0001119588        0.7160598841
  H         4.4241363814        2.3342143510        1.2997445213
  H         2.1584047333        3.1407409802        2.9571112861
  H         3.6571661938        2.3358829870        3.5000319208
  H         2.3234782349        1.3933819203        2.7240033228
 Pb         5.3825084891       -0.1693043585        0.0047745823
 Br         8.1749301924       -0.5874253144       -0.6066039376
 Br         5.6854530223        2.3303582970       -1.1811643920
 Br         5.6599907687        0.8570234390        2.5985741970
  C         8.4659652302        2.2286983460        2.9936759298
  N         8.2718794252        1.9453074484        1.5234744343
  H         8.5156141398        2.7855236917        0.9693827910
  H         7.2776858182        1.7439900946        1.3072224154
  H         8.8560441228        1.1689848295        1.1846725564
  H         7.5006017940        2.1910056041        3.5148079512
  H         8.9332682095        3.1986596079        3.1094838918
  H         9.1018737318        1.4385040752        3.4114418991
 Pb        -0.3261272030        4.9070175746       -0.0288503628
 Br         2.5214799667        5.2619477443        0.1974742117
 Br        -0.8227398118        7.3944494584       -1.2068374677
 Br        -0.5218111151        5.9744703291        2.5452527622
  C         2.2075523951        7.5462296079        2.8317014682
  N         1.6631509667        7.8082489506        1.4921144214
  H         1.2934313117        8.7751069380        1.5227686229
  H         0.8934536398        7.1789124110        1.1621724476
  H         2.4103168309        7.7775061617        0.7863353785
  H         1.4164887910        7.5801060365        3.5790882475
  H         2.9202304683        8.3560511537        2.9947909240
  H         2.7194542894        6.5905053867        2.8054924757
 Pb         5.3935006576        4.8549841963       -0.0576206098
 Br         8.2552173305        4.4333212369       -0.2554451629
 Br         5.0811511385        7.3730500098        1.1448119728
 Br         5.9312815067        3.9014278406        2.5022441413
  C         7.9126248353        7.2118648296        2.9341349730
  N         8.1420736934        7.1304515767        1.4644181184
  H         7.8837162039        8.0255245462        0.9883399199
  H         7.5844625265        6.3738355635        1.0450469059
  H         9.1325806292        6.9445593286        1.2235987454
  H         7.4158670512        8.1555932213        3.1594808091
  H         8.8603079219        7.1364138130        3.4661712301
  H         7.2716131948        6.3877474897        3.2262815053
 Pb        -0.2601042515       -0.1492749063        5.0210492954
 Br         2.5956042621        0.0692446645        4.7796202090
 Br        -0.0300677155        2.3764404866        3.8628328683
 Br         0.2564483960        0.8213186236        7.5807432024
  C         2.7790266066        2.6348053972        8.0731089055
  N         2.5385388599        2.6790972243        6.6102265802
  H         2.2779080195        3.6359808097        6.2865204017
  H         1.7755490654        2.0350875817        6.3082052355
  H         3.4071215751        2.4150376557        6.1067364002
  H         1.8495103839        2.7656157380        8.6227999066
  H         3.4488402016        3.4425822147        8.3147550433
  H         3.2344390001        1.6809849525        8.3028393036
 Pb         5.4240297558       -0.1945470344        5.1545853683
 Br         8.2813441872       -0.3920805979        5.2884219607
 Br         5.8266928550        2.3571301144        6.2096753128
 Br         5.0907537037       -1.2709291756        7.6797292602
  C         8.5227428771        1.9346545343        7.8290391948
  N         9.0493440593        2.2280638866        6.4807627462
  H         8.9162990491        3.2192344834        6.2234329873
  H         8.5312654513        1.6588573528        5.7819247306
  H        10.0461746453        2.0071621807        6.3437588984
  H         7.8591661575        2.7660627550        8.1135034195
  H         9.3154373569        1.8513579125        8.5645818517
  H         7.9078985133        1.0407569370        7.7656049028
 Pb        -0.2863209994        4.8760423092        5.0724230096
 Br         2.5419454838        4.9479615700        4.5396710829
 Br        -0.5390127422        7.4176150959        6.2081585923
 Br        -0.1468906103        3.7853424926        7.6377387593
  C         2.1169951155        7.4260431415        7.9662456899
  N         2.4567081594        7.4825806337        6.5150888349
  H         2.3137074452        8.4282061182        6.1128331253
  H         1.8704375291        6.8183264820        5.9809111456
  H         3.4386482342        7.1924798734        6.3550271339
  H         1.5413268845        8.3088595873        8.2380536326
  H         3.0374163529        7.4058408793        8.5490871615
  H         1.5421724264        6.5237050669        8.1555666887
 Pb         5.3665951125        4.8805004045        5.0558230744
 Br         8.2426853951        4.8655121422        5.2664980447
 Br         4.9971419809        7.4022715235        3.9529143489
 Br         4.7352777221        5.8466596769        7.5953596422
  C         7.6621330634        6.3664664389        7.8831681598
  N         7.6308698624        7.3201669322        6.7279642863
  H         7.8930517994        8.2872818444        7.0160787446
  H         6.7246706845        7.3823634935        6.2210994567
  H         8.3443531393        7.0091399603        6.0477051006
  H         7.1921008300        6.8482755054        8.7437948550
  H         8.6975845562        6.1143692502        8.0604108187
  H         7.1359578217        5.4561649244        7.5879489498
      96
 i =       89, E =      -806.1243551923
 Pb        -0.3952978973       -0.1596538485       -0.0929111606
 Br         2.5128698056        0.1046333144        0.1749691622
 Br         0.0700741881        2.3820021709        1.0440997945
 Br        -0.9291319746       -1.1200116028        2.4782722683
  C         2.8896451389        2.3458598053        2.7596741657
  N         3.4228328140        2.6140997180        1.4182090921
  H         3.2890628802        3.6092177272        1.1826465502
  H         2.9114708331        2.0312889481        0.7285174532
  H         4.4121251159        2.3380460891        1.3069686256
  H         2.1543078754        3.1317101505        2.9681854259
  H         3.6733825163        2.3736822860        3.5045774388
  H         2.3741242958        1.3851386489        2.7396802908
 Pb         5.3846911813       -0.1778778757        0.0063921442
 Br         8.1724774589       -0.5866581169       -0.6084255243
 Br         5.6742107847        2.3309101474       -1.1812391530
 Br         5.6593917721        0.8480306612        2.5907810199
  C         8.4521084434        2.2112930266        2.9945127674
  N         8.2725432444        1.9356319540        1.5294243484
  H         8.5264620146        2.7734045544        0.9630032525
  H         7.2968431435        1.7098524000        1.2964037226
  H         8.8656338414        1.1500075597        1.2061997119
  H         7.4962438966        2.2235954456        3.4994446486
  H         8.9407132126        3.1603072943        3.1162449441
  H         9.0593535151        1.4175405718        3.4187035846
 Pb        -0.3235683490        4.9032432077       -0.0316061060
 Br         2.5268773105        5.2689250921        0.1823366393
 Br        -0.8272405859        7.3895046437       -1.2130089833
 Br        -0.5282875041        5.9600468045        2.5338744143
  C         2.1990615425        7.5480174426        2.8250630813
  N         1.6506368623        7.8240530516        1.4866629389
  H         1.3028709531        8.7828578797        1.5300967531
  H         0.8933724687        7.1878157526        1.1494824044
  H         2.4049542355        7.8060185110        0.7917186892
  H         1.4078455178        7.5972897956        3.5645225840
  H         2.9186021857        8.3394193118        3.0048817016
  H         2.7126828659        6.5835741523        2.8127017287
 Pb         5.3971735061        4.8608902613       -0.0591466892
 Br         8.2538104956        4.4293553699       -0.2483348772
 Br         5.0843897774        7.3761410499        1.1306833938
 Br         5.9340756659        3.9063682993        2.4981391106
  C         7.9080194369        7.2218487710        2.9439873268
  N         8.1420892372        7.1413358038        1.4710342831
  H         7.8774785717        8.0344421912        0.9989168258
  H         7.5751904376        6.3807960997        1.0622937932
  H         9.1276831061        6.9522778007        1.2261465831
  H         7.4146981204        8.1633074677        3.1787025037
  H         8.8596447139        7.1433990206        3.4689695254
  H         7.2895464116        6.3941289560        3.2321388119
 Pb        -0.2708922621       -0.1523539753        5.0066279287
 Br         2.5888455426        0.0746536086        4.7763795776
 Br        -0.0358496292        2.3679832335        3.8561977286
 Br         0.2437714709        0.8160454110        7.5633957515
  C         2.7753516896        2.6214367816        8.0703496957
  N         2.5516199960        2.6929300770        6.6102600550
  H         2.2897940756        3.6489144748        6.3010823793
  H         1.7886772848        2.0570981945        6.2968717706
  H         3.4214170691        2.4338846585        6.1097382135
  H         1.8421411216        2.7656103520        8.6152495313
  H         3.4488809537        3.4295929888        8.3235976981
  H         3.2143132100        1.6603874687        8.2987422046
 Pb         5.4170678131       -0.1862023569        5.1461186548
 Br         8.2719625644       -0.4000480189        5.2972458389
 Br         5.8189821590        2.3597468356        6.1990246875
 Br         5.0754605407       -1.2722494685        7.6759874613
  C         8.5269496087        1.9477075657        7.8299360841
  N         9.0382590687        2.2343068610        6.4739604582
  H         8.8922001317        3.2228517928        6.2217240245
  H         8.5095677010        1.6651630870        5.7978497660
  H        10.0407909489        2.0194251052        6.3340086775
  H         7.8679781643        2.7693473282        8.1191053108
  H         9.3203634733        1.8616561986        8.5624751356
  H         7.9086985364        1.0496159783        7.7755586599
 Pb        -0.2747819268        4.8687944168        5.0595337145
 Br         2.5427315395        4.9487369096        4.5390790212
 Br        -0.5457969165        7.4130315129        6.1863282708
 Br        -0.1394584416        3.7940592382        7.6211341090
  C         2.1234781850        7.4436746353        7.9682775172
  N         2.4506959424        7.4918595081        6.5073346614
  H         2.2983165207        8.4386751934        6.1080474572
  H         1.8519735144        6.8401660959        5.9859130126
  H         3.4311398726        7.2194434119        6.3337800117
  H         1.5278429899        8.3035442846        8.2316738388
  H         3.0513124170        7.4560337404        8.5388284779
  H         1.5802735991        6.5327723713        8.1444115639
 Pb         5.3589472260        4.8865644489        5.0453429156
 Br         8.2434997154        4.8672439966        5.2550804182
 Br         4.9842240447        7.4117445874        3.9539159432
 Br         4.7353679883        5.8511861918        7.5932146651
  C         7.6662392080        6.3614787463        7.8786000959
  N         7.6198914994        7.3136559934        6.7318603295
  H         7.8601581099        8.2771321217        7.0210105283
  H         6.7128016513        7.3696185590        6.2321100947
  H         8.3385847044        7.0307370163        6.0442531151
  H         7.1871464540        6.8462087661        8.7350942647
  H         8.7091590564        6.1333618632        8.0538316801
  H         7.1484032734        5.4453257569        7.5992215228
      96
 i =       90, E =      -806.1300267898
 Pb        -0.3878481629       -0.1634896169       -0.1007677366
 Br         2.5123534280        0.1228129117        0.1821608571
 Br         0.1042461278        2.3705793053        1.0443542113
 Br        -0.9631947562       -1.1299748961        2.4661920132
  C         2.8889491485        2.3456204297        2.7586024582
  N         3.4442649491        2.6352982521        1.4188868973
  H         3.3174721184        3.6342697409        1.2052348358
  H         2.9421329019        2.0741093555        0.7084401085
  H         4.4371147375        2.3661283219        1.3152343200
  H         2.1530611162        3.1281431749        2.9642111103
  H         3.6756930349        2.3769356472        3.5104469023
  H         2.3962109189        1.3823266935        2.7122571445
 Pb         5.3733719007       -0.1760569591        0.0037292950
 Br         8.1690242276       -0.5910341579       -0.6185297215
 Br         5.6764958163        2.3242863677       -1.1769156938
 Br         5.6637234986        0.8476737866        2.5829578850
  C         8.4812532833        2.1801950733        2.9909302144
  N         8.2894970424        1.9051795469        1.5331843718
  H         8.5647725052        2.7353566348        0.9471801446
  H         7.3176075394        1.6823986197        1.2913228184
  H         8.8749658487        1.1105701412        1.2145108402
  H         7.5171680091        2.1898794576        3.4916190704
  H         8.9570387359        3.1735216485        3.0955517170
  H         9.1019230494        1.4061561843        3.3855039224
 Pb        -0.3165948613        4.8991655970       -0.0363929697
 Br         2.5270664562        5.2921980099        0.1791233472
 Br        -0.8634173019        7.3853890265       -1.2087161532
 Br        -0.5411659231        5.9533430457        2.5186991972
  C         2.1990817925        7.5450357285        2.8135707892
  N         1.6110707068        7.8314907076        1.4802715216
  H         1.2483274596        8.7880346265        1.5576626990
  H         0.8673458885        7.1915446072        1.1517970590
  H         2.3741231529        7.8493861823        0.7761215239
  H         1.4052318155        7.5710012072        3.5629918507
  H         2.9116809921        8.3494234837        2.9997303455
  H         2.7323274737        6.5823647597        2.7932949269
 Pb         5.3966449673        4.8483881497       -0.0566346474
 Br         8.2606047625        4.4002116377       -0.2384956375
 Br         5.0801822027        7.3693453022        1.1342695686
 Br         5.9615345612        3.9008193049        2.5059372282
  C         7.8966698682        7.2130763932        2.9456386607
  N         8.1302744797        7.1314025599        1.4698119682
  H         7.8588840860        8.0154494206        0.9977019295
  H         7.5715315129        6.3600070171        1.0591875974
  H         9.1222045597        6.9578882157        1.2318347053
  H         7.4088109933        8.1536954106        3.1762380119
  H         8.8421909938        7.1258622657        3.4747402649
  H         7.2571837103        6.3877830801        3.2227191391
 Pb        -0.2768223093       -0.1536590035        4.9954309604
 Br         2.5733667128        0.0995956229        4.7645115916
 Br        -0.0393706291        2.3600770286        3.8278761413
 Br         0.2519754310        0.8238321060        7.5416291236
  C         2.7962688598        2.6210215843        8.0505111104
  N         2.5672518602        2.7008253728        6.5904630367
  H         2.3117793933        3.6475672667        6.2900640822
  H         1.8036971901        2.0705232563        6.2848039569
  H         3.4394522467        2.4479246162        6.0925253730
  H         1.8612326878        2.7769498181        8.5929257684
  H         3.4662349531        3.4324794187        8.3138331991
  H         3.2360046190        1.6540519965        8.2875770253
 Pb         5.3936552076       -0.1871991163        5.1351975828
 Br         8.2598824450       -0.4175696063        5.2920406075
 Br         5.8257345365        2.3620771626        6.1860459692
 Br         5.0587412657       -1.2831092429        7.6580618303
  C         8.5405748346        1.9445280537        7.8068412619
  N         9.0581233344        2.2402172016        6.4509809427
  H         8.9014211871        3.2288238680        6.2041371149
  H         8.5467767512        1.6541564080        5.7681597733
  H        10.0641232087        2.0282060122        6.3218011792
  H         7.8901760342        2.7693114481        8.0895934609
  H         9.3304981381        1.8507302156        8.5432817681
  H         7.9270728918        1.0418675324        7.7425944727
 Pb        -0.2934079498        4.8613943979        5.0382433955
 Br         2.5365855108        4.9437886564        4.5108591725
 Br        -0.5501686303        7.3986527900        6.1763838072
 Br        -0.1256645106        3.7830837166        7.6012039452
  C         2.1061254822        7.4765150504        7.9495713633
  N         2.4449095870        7.5018569103        6.4817838412
  H         2.2919266664        8.4440001912        6.0714581496
  H         1.8461313545        6.8338954983        5.9734999788
  H         3.4265584767        7.2326046692        6.3125328829
  H         1.5165523505        8.3497440012        8.1986097099
  H         3.0325783063        7.4947183122        8.5220901396
  H         1.5421375534        6.5672615137        8.1329990533
 Pb         5.3652188966        4.8791415839        5.0410819757
 Br         8.2377940221        4.8585281367        5.2393208020
 Br         4.9551606059        7.4018652887        3.9490866710
 Br         4.7018861818        5.8465052917        7.5827267901
  C         7.6626257809        6.3175256576        7.8555546040
  N         7.5991657332        7.2819828105        6.7286218717
  H         7.8508634704        8.2388317724        7.0459984369
  H         6.6860487084        7.3550128516        6.2352150801
  H         8.3118461222        7.0171765013        6.0227907562
  H         7.1779032404        6.7892899424        8.7054207268
  H         8.7194791425        6.0802191158        8.0191168531
  H         7.1369154046        5.4060620040        7.5841742231
      96
 i =       91, E =      -806.1321686443
 Pb        -0.3966330729       -0.1572567810       -0.1081741844
 Br         2.5060167583        0.1273328079        0.1694301881
 Br         0.1177881595        2.3667252682        1.0364852538
 Br        -0.9725069245       -1.1395932967        2.4605019057
  C         2.9018926779        2.3558744406        2.7655903410
  N         3.4391343957        2.6416089950        1.4182509698
  H         3.3257830475        3.6434138454        1.2316539110
  H         2.9216025520        2.0998684358        0.7138752343
  H         4.4332976106        2.3579705213        1.3184211007
  H         2.1477306203        3.1001857288        2.9759187766
  H         3.6913985396        2.3987098260        3.5230734593
  H         2.4243928374        1.3774043160        2.7289642398
 Pb         5.3725660444       -0.1842386923       -0.0001017335
 Br         8.1638861474       -0.5845050974       -0.6170036651
 Br         5.6667226288        2.3186465345       -1.1940673865
 Br         5.6551807506        0.8499628255        2.5770754193
  C         8.4695123652        2.1809560900        2.9822369161
  N         8.3015948932        1.8865855865        1.5196206131
  H         8.5701320925        2.7100719899        0.9557878176
  H         7.3178940432        1.6637160004        1.2825842019
  H         8.8985825644        1.0996298531        1.2195953027
  H         7.5054868936        2.1973843974        3.4893650865
  H         8.9683653610        3.1313903402        3.0971365449
  H         9.0690165809        1.4002125145        3.3936594328
 Pb        -0.3145242618        4.8876897025       -0.0435746386
 Br         2.5266499334        5.2942023881        0.1680722729
 Br        -0.8667678803        7.3735087531       -1.2227940940
 Br        -0.5442670036        5.9499147194        2.5087788186
  C         2.1880906969        7.5381022394        2.8106474754
  N         1.6144858264        7.8339841254        1.4801732515
  H         1.2349207352        8.7882664188        1.5759058472
  H         0.8719445596        7.2028393575        1.1500408972
  H         2.3649948481        7.8502638803        0.7735344620
  H         1.3924899631        7.5597398818        3.5612870542
  H         2.9057503066        8.3434104868        3.0018529433
  H         2.6961235502        6.5767571314        2.7818291161
 Pb         5.3975157346        4.8495906543       -0.0569567985
 Br         8.2634165527        4.3934308713       -0.2321236707
 Br         5.0845814756        7.3592818600        1.1324403868
 Br         5.9631377523        3.8960270641        2.5029693912
  C         7.9008860411        7.2120178396        2.9579212965
  N         8.1279754595        7.1271824481        1.4807587145
  H         7.8615174759        8.0060622631        1.0047820079
  H         7.5701730174        6.3671982956        1.0653609522
  H         9.1184007287        6.9552994859        1.2426664707
  H         7.4067779084        8.1464593347        3.1827759566
  H         8.8426653855        7.1311218263        3.4867364050
  H         7.2536048831        6.3846366534        3.2303024160
 Pb        -0.2829919318       -0.1637110905        4.9861542285
 Br         2.5628850834        0.1057619474        4.7602477510
 Br        -0.0369282919        2.3517770040        3.8092754423
 Br         0.2487332698        0.8245252307        7.5297899639
  C         2.7960646287        2.6166572952        8.0520067928
  N         2.5698669142        2.7059800591        6.5862876379
  H         2.3216418912        3.6540758537        6.2924140630
  H         1.8092201807        2.0786925513        6.2703259144
  H         3.4447252353        2.4609947189        6.0893939677
  H         1.8553517344        2.7684376138        8.5854957612
  H         3.4696847081        3.4057505025        8.3309269926
  H         3.2325187426        1.6435023608        8.2796577472
 Pb         5.3823094164       -0.1857043230        5.1271310915
 Br         8.2449995792       -0.4182580033        5.2895279698
 Br         5.8253898312        2.3590850382        6.1845261867
 Br         5.0499661894       -1.2784500063        7.6537625864
  C         8.5374954176        1.9513162753        7.8120094600
  N         9.0487396346        2.2405055628        6.4487836027
  H         8.8827102011        3.2280449057        6.1971890971
  H         8.5404990839        1.6443055537        5.7680281760
  H        10.0488021156        2.0327287233        6.3089315198
  H         7.8952670064        2.7828177034        8.0926904340
  H         9.3350128212        1.8557888924        8.5416836238
  H         7.9379648719        1.0480354538        7.7522109657
 Pb        -0.2900353063        4.8536707841        5.0229058848
 Br         2.5332914324        4.9425169399        4.5048913250
 Br        -0.5542505834        7.3866134377        6.1760464221
 Br        -0.1147887648        3.7768041204        7.5868365145
  C         2.1110994442        7.4798209131        7.9415431322
  N         2.4389681197        7.5185251832        6.4789672575
  H         2.2801907146        8.4572198653        6.0717702717
  H         1.8419077431        6.8329463409        5.9758085824
  H         3.4149754692        7.2498543689        6.2959548963
  H         1.5091726226        8.3453740133        8.1889449033
  H         3.0309289520        7.5313405735        8.5182629820
  H         1.5730269425        6.5603689003        8.1384845265
 Pb         5.3572867211        4.8784726955        5.0374904102
 Br         8.2289230260        4.8521784578        5.2258618476
 Br         4.9484529972        7.3968362831        3.9376355322
 Br         4.6950934686        5.8377789396        7.5784908880
  C         7.6586747226        6.3014740009        7.8463443072
  N         7.5753153361        7.2680376147        6.7294029754
  H         7.8142333925        8.2220678772        7.0594060455
  H         6.6661783119        7.3236180889        6.2421364639
  H         8.2889341820        7.0192027436        6.0202309521
  H         7.1693122687        6.7621165479        8.6966221527
  H         8.7066625249        6.0986788551        8.0182250951
  H         7.1503848775        5.3841844425        7.5876978640
      96
 i =       92, E =      -806.1317952404
 Pb        -0.4086403745       -0.1623901638       -0.1163604393
 Br         2.5033609887        0.1494684184        0.2001526727
 Br         0.1317105280        2.3648458390        1.0297504731
 Br        -1.0047495933       -1.1373529136        2.4488875785
  C         2.9283701615        2.3573109453        2.7694302228
  N         3.4595946014        2.6794829316        1.4324008511
  H         3.3503599034        3.6904287638        1.2614836781
  H         2.9481490347        2.1442523288        0.7072813554
  H         4.4415667495        2.3841557278        1.3224779290
  H         2.1488583149        3.0961074279        2.9733101588
  H         3.7122296299        2.4260532658        3.5219726312
  H         2.4639445969        1.3624221067        2.7218302610
 Pb         5.3708105644       -0.1851358432        0.0028556354
 Br         8.1556658795       -0.6032759678       -0.6465871534
 Br         5.6814701174        2.3188570516       -1.1969653388
 Br         5.6583730420        0.8588139277        2.5782551874
  C         8.4736135848        2.1515157238        2.9773587878
  N         8.3243021090        1.8379045573        1.5197297448
  H         8.5994623220        2.6535182793        0.9326590093
  H         7.3435302413        1.6239162050        1.2712320900
  H         8.9220052431        1.0565185591        1.2300180869
  H         7.5066091546        2.1717186297        3.4791369112
  H         8.9736634076        3.1171180628        3.0801122380
  H         9.0798637074        1.3728192426        3.4162703293
 Pb        -0.3093742357        4.8871208744       -0.0534913760
 Br         2.5256022074        5.3112794950        0.1549831912
 Br        -0.8743449786        7.3670636598       -1.2297888187
 Br        -0.5543938561        5.9578596347        2.4995306333
  C         2.1684256583        7.5462824085        2.7998580034
  N         1.5994115796        7.8574617260        1.4824664176
  H         1.1812839628        8.8056819093        1.6060013535
  H         0.8686142648        7.1965527614        1.1474380540
  H         2.3360303673        7.9045700650        0.7613515580
  H         1.3799310276        7.5584562575        3.5563900724
  H         2.8906150448        8.3422408143        2.9889653153
  H         2.6735216935        6.5880343912        2.7489330061
 Pb         5.4020210439        4.8494860275       -0.0540694975
 Br         8.2715216997        4.3740215778       -0.2125561828
 Br         5.0789171532        7.3564824660        1.1463826244
 Br         5.9874823124        3.8967437023        2.4953869764
  C         7.8832175933        7.2059240501        2.9629859726
  N         8.1169727085        7.1297686891        1.4907794166
  H         7.8318446263        8.0039933967        1.0040519365
  H         7.5700465933        6.3559173990        1.0760870661
  H         9.1036799540        6.9595611610        1.2461648765
  H         7.4012814756        8.1571153394        3.1919528621
  H         8.8306101466        7.1137220662        3.4878048700
  H         7.2434576139        6.3839732439        3.2351478576
 Pb        -0.2971111109       -0.1684689811        4.9724076003
 Br         2.5620294455        0.1176949056        4.7311832782
 Br        -0.0157985262        2.3441136963        3.7938029035
 Br         0.2737191145        0.8183530952        7.5092594640
  C         2.8035478721        2.6180833937        8.0507401696
  N         2.5916237218        2.7200110829        6.5843208465
  H         2.3311024591        3.6747151789        6.2800530687
  H         1.8391073060        2.0863334180        6.2524702919
  H         3.4664657273        2.4831997789        6.0824123017
  H         1.8610150802        2.7818597040        8.5726225274
  H         3.4885995143        3.4023798430        8.3316199703
  H         3.2259071075        1.6388012119        8.2623491853
 Pb         5.3905320299       -0.1846544095        5.1229839259
 Br         8.2368094837       -0.4268710948        5.3078552168
 Br         5.8417219169        2.3562167603        6.1819212713
 Br         5.0366623497       -1.2777200751        7.6411860664
  C         8.5575909842        1.9497048397        7.7959141331
  N         9.0617266024        2.2321414531        6.4291368466
  H         8.8783604861        3.2187256854        6.1765205562
  H         8.5609103953        1.6333822619        5.7500290105
  H        10.0717018144        2.0536630792        6.2907246424
  H         7.9182687194        2.7843918066        8.0803768756
  H         9.3546461447        1.8524015539        8.5257460705
  H         7.9456540073        1.0461660915        7.7359755735
 Pb        -0.2797806372        4.8471735235        5.0064208557
 Br         2.5335025775        4.9538253236        4.4869270797
 Br        -0.5712772273        7.3830264815        6.1665535016
 Br        -0.0983057620        3.7741822243        7.5642134802
  C         2.0966011609        7.5214907326        7.9227629468
  N         2.4257651793        7.5414964445        6.4629238705
  H         2.2588793854        8.4739940715        6.0392846933
  H         1.8326670698        6.8510918519        5.9658888208
  H         3.4041088674        7.2703050628        6.2809972920
  H         1.4892142469        8.3852074975        8.1576450391
  H         3.0177954857        7.5879447421        8.5010465393
  H         1.5785780340        6.6009294793        8.1412492331
 Pb         5.3485207617        4.8809324183        5.0299357891
 Br         8.2280149394        4.8469935362        5.2081178392
 Br         4.9390818246        7.3985518305        3.9271498253
 Br         4.6728264166        5.8379292475        7.5665720651
  C         7.6467053696        6.2555913240        7.8310688951
  N         7.5623770815        7.2506781817        6.7350237284
  H         7.7887323885        8.1980292984        7.0819279452
  H         6.6494703530        7.3110262602        6.2549090800
  H         8.2654871982        7.0133432335        6.0125813686
  H         7.1769564702        6.7150283982        8.7043985914
  H         8.6951707330        6.0596286459        7.9954008649
  H         7.1373260971        5.3376158381        7.5579966394
      96
 i =       93, E =      -806.1347528891
 Pb        -0.3973451181       -0.1629836456       -0.1206403421
 Br         2.5081733525        0.1462893155        0.1842895032
 Br         0.1321887955        2.3621986501        1.0239313835
 Br        -1.0064240235       -1.1386801474        2.4471280216
  C         2.9266911638        2.3471894989        2.7744603489
  N         3.4578767196        2.6754704582        1.4355159846
  H         3.3527501924        3.6893711611        1.2738755755
  H         2.9328335317        2.1500735537        0.7150586539
  H         4.4337130299        2.3685343986        1.3188919380
  H         2.1440075766        3.0839932826        2.9817986199
  H         3.7142961825        2.4273322987        3.5205325715
  H         2.4841301894        1.3491442065        2.7333658676
 Pb         5.3662492387       -0.1828228813       -0.0063176756
 Br         8.1604910877       -0.5952401625       -0.6363417081
 Br         5.6846702799        2.3170001227       -1.1974706951
 Br         5.6586177602        0.8661068918        2.5708218741
  C         8.4804640409        2.1516502862        2.9722767610
  N         8.3372491590        1.8445790274        1.5176459946
  H         8.6182950446        2.6578433278        0.9304972434
  H         7.3610281329        1.6262648774        1.2594383051
  H         8.9346313320        1.0492636796        1.2338319829
  H         7.5108834710        2.1779814700        3.4713975931
  H         8.9907671786        3.1045082756        3.0818632240
  H         9.0776695162        1.3648803402        3.4219708142
 Pb        -0.3124829553        4.8818313399       -0.0564826919
 Br         2.5312201207        5.3023667901        0.1516867737
 Br        -0.8719847893        7.3626154384       -1.2336692258
 Br        -0.5529541986        5.9499582213        2.4951408947
  C         2.1635861730        7.5360678821        2.8052315328
  N         1.5930771370        7.8536214982        1.4890770788
  H         1.2114184869        8.7966954500        1.5983843801
  H         0.8627849177        7.2010166552        1.1474360312
  H         2.3247507497        7.8956260580        0.7707282851
  H         1.3725672242        7.5471000292        3.5526080758
  H         2.8866973999        8.3246078988        3.0022473566
  H         2.6765136865        6.5759491478        2.7431536627
 Pb         5.4141576992        4.8438101636       -0.0596135725
 Br         8.2763601196        4.3738101421       -0.2105040639
 Br         5.0877086756        7.3477613386        1.1462169357
 Br         5.9895841530        3.8846965441        2.4916651745
  C         7.8912410354        7.2065473699        2.9617221656
  N         8.1308151377        7.1264737580        1.4896983062
  H         7.8515131266        7.9989859726        1.0099727679
  H         7.5823828068        6.3506921773        1.0765379405
  H         9.1250085984        6.9492100964        1.2607145898
  H         7.4041266234        8.1415157244        3.1929250541
  H         8.8347716253        7.1123055775        3.5003003616
  H         7.2438775935        6.3805385970        3.2460744015
 Pb        -0.2925662902       -0.1720995950        4.9740198183
 Br         2.5588550954        0.1126750512        4.7320505926
 Br        -0.0165499446        2.3390579538        3.7913989774
 Br         0.2664270868        0.8174919892        7.5078520531
  C         2.8047713559        2.6045657357        8.0468699844
  N         2.5931074619        2.7143040867        6.5804202703
  H         2.3321442808        3.6720169945        6.2830794141
  H         1.8365991469        2.0830863007        6.2495360533
  H         3.4680575476        2.4769212782        6.0777763693
  H         1.8670808431        2.7586851701        8.5752679194
  H         3.4875702602        3.3921498153        8.3359053549
  H         3.2287532840        1.6260657565        8.2486609248
 Pb         5.3808083628       -0.1877845116        5.1162315750
 Br         8.2394718626       -0.4326735507        5.3027403492
 Br         5.8444160756        2.3536222740        6.1796614049
 Br         5.0472854801       -1.2840767730        7.6328369150
  C         8.5638576288        1.9518801292        7.7982179573
  N         9.0663101591        2.2259790034        6.4262916568
  H         8.8793771310        3.2111351819        6.1682249283
  H         8.5586003936        1.6321434846        5.7547833739
  H        10.0729411604        2.0524994519        6.2821879846
  H         7.9291043407        2.7956633478        8.0808506117
  H         9.3649029860        1.8671885178        8.5214268272
  H         7.9520624221        1.0470924167        7.7509957266
 Pb        -0.2883414487        4.8400802836        5.0019187090
 Br         2.5342296965        4.9512493560        4.4856818899
 Br        -0.5778715848        7.3701491228        6.1598970478
 Br        -0.0922324610        3.7650443154        7.5629474837
  C         2.1068262362        7.5215888947        7.9281950110
  N         2.4250066777        7.5423007526        6.4682024226
  H         2.2515656279        8.4731488819        6.0458079598
  H         1.8334538249        6.8655868226        5.9662185420
  H         3.4109138026        7.2827590453        6.2819234971
  H         1.4795497769        8.3660936416        8.1589737769
  H         3.0293643534        7.5990229042        8.5064167699
  H         1.5916627468        6.5927025993        8.1455314412
 Pb         5.3583415019        4.8708950980        5.0259358863
 Br         8.2347954816        4.8428607774        5.2037588207
 Br         4.9381606212        7.3842903032        3.9229403908
 Br         4.6747039071        5.8342063523        7.5630334408
  C         7.6456664513        6.2528181123        7.8339283966
  N         7.5592279544        7.2427589370        6.7373030077
  H         7.7752789076        8.1891236950        7.0846106010
  H         6.6409625951        7.2964222718        6.2580973331
  H         8.2601833922        7.0117074790        6.0127816657
  H         7.1692160168        6.7007096246        8.7079090353
  H         8.7079306020        6.0647595104        7.9990979823
  H         7.1488302273        5.3258044927        7.5460526545
      96
 i =       94, E =      -806.1358045978
 Pb        -0.4011899912       -0.1627827537       -0.1178180151
 Br         2.5063350208        0.1571178967        0.1985883702
 Br         0.1402545862        2.3632684145        1.0246666604
 Br        -1.0163744027       -1.1338460241        2.4451756072
  C         2.9305907404        2.3550440663        2.7673343693
  N         3.4691304639        2.6969167937        1.4273341769
  H         3.3687939866        3.7152211108        1.2898174782
  H         2.9366079841        2.1880429347        0.7049462382
  H         4.4490263229        2.3886047650        1.3175156777
  H         2.1500461098        3.0804020951        2.9839552778
  H         3.7165757880        2.4321451851        3.5205080165
  H         2.5062136219        1.3563107084        2.7196742809
 Pb         5.3674973685       -0.1782514266       -0.0091932526
 Br         8.1627433599       -0.5975975277       -0.6390937894
 Br         5.6918597856        2.3202138347       -1.1992451985
 Br         5.6550117068        0.8653004742        2.5619524502
  C         8.5011149355        2.1476811167        2.9690461363
  N         8.3535021278        1.8317971620        1.5151027028
  H         8.6387939916        2.6403756734        0.9306310186
  H         7.3756992354        1.6151044807        1.2557103437
  H         8.9478543407        1.0286758923        1.2356264437
  H         7.5293204459        2.1604524585        3.4670558083
  H         9.0014665302        3.1029417281        3.0776655897
  H         9.1011496673        1.3701436364        3.4081884502
 Pb        -0.3104889280        4.8828779344       -0.0538524576
 Br         2.5296097000        5.3133630859        0.1440946792
 Br        -0.8907374066        7.3610262907       -1.2338894004
 Br        -0.5668067869        5.9457420692        2.4926078094
  C         2.1658362887        7.5307734956        2.8027449877
  N         1.5794912431        7.8509895932        1.4895951335
  H         1.1836554569        8.7940960468        1.6064802570
  H         0.8512138100        7.1953154680        1.1544522609
  H         2.3193542669        7.9138490016        0.7694216654
  H         1.3763177710        7.5340208985        3.5538219239
  H         2.8830391613        8.3234270777        3.0078519510
  H         2.6825000127        6.5688866202        2.7335527330
 Pb         5.4100855786        4.8436120850       -0.0547931409
 Br         8.2793688568        4.3606294594       -0.1999108742
 Br         5.0792734134        7.3502262882        1.1383469739
 Br         6.0092819993        3.8829016708        2.4916131632
  C         7.8849382616        7.1981968555        2.9658704437
  N         8.1266944243        7.1182790799        1.4905916813
  H         7.8402867902        7.9885561232        1.0007137582
  H         7.5805460744        6.3485436290        1.0744742884
  H         9.1224502767        6.9536463802        1.2559300143
  H         7.4051855744        8.1491611569        3.1926566033
  H         8.8297460915        7.1067017244        3.4987874704
  H         7.2376824048        6.3800984980        3.2408301167
 Pb        -0.3010848047       -0.1743664364        4.9693663214
 Br         2.5572890585        0.1162812485        4.7287785106
 Br        -0.0133468154        2.3357406722        3.7870392354
 Br         0.2765463369        0.8204751723        7.5007521571
  C         2.8146959226        2.6080066438        8.0371707776
  N         2.5998906094        2.7185635480        6.5701041864
  H         2.3454264264        3.6733385828        6.2816252258
  H         1.8418455748        2.0881052016        6.2471502345
  H         3.4799904131        2.4794224745        6.0746108743
  H         1.8796157817        2.7575982346        8.5728637830
  H         3.4949244394        3.3937747333        8.3369341714
  H         3.2396265920        1.6270769397        8.2433056294
 Pb         5.3824523395       -0.1911608027        5.1044333493
 Br         8.2380253708       -0.4481705123        5.2984121203
 Br         5.8474687535        2.3426217431        6.1708782239
 Br         5.0455054713       -1.2966455539        7.6235890981
  C         8.5704531772        1.9496013386        7.7904279599
  N         9.0774510149        2.2294954057        6.4189600687
  H         8.8866065601        3.2143971177        6.1662598340
  H         8.5797309033        1.6206571510        5.7441570106
  H        10.0840727061        2.0572709040        6.2847438377
  H         7.9441790262        2.7943498614        8.0761864306
  H         9.3723840164        1.8611692031        8.5162802390
  H         7.9615990458        1.0447158859        7.7481982738
 Pb        -0.2869386070        4.8377977973        4.9968253142
 Br         2.5316161201        4.9510884853        4.4753967096
 Br        -0.5842695625        7.3638926801        6.1546923956
 Br        -0.0877560089        3.7628482170        7.5551718162
  C         2.0973308891        7.5365666853        7.9287993437
  N         2.4209469173        7.5416094412        6.4677745899
  H         2.2548409036        8.4678558602        6.0302342496
  H         1.8337651077        6.8583996893        5.9659841069
  H         3.4068096650        7.2797339584        6.2807518059
  H         1.4679088637        8.3902875978        8.1494165117
  H         3.0172611414        7.6152555550        8.5059342558
  H         1.5745444995        6.6104419237        8.1446694109
 Pb         5.3537583701        4.8594819270        5.0211995900
 Br         8.2343581825        4.8332504489        5.2035484388
 Br         4.9261378663        7.3751564359        3.9204687442
 Br         4.6568500625        5.8298085441        7.5586905998
  C         7.6378425058        6.2282582587        7.8301801209
  N         7.5488527404        7.2294384126        6.7407927548
  H         7.7774865615        8.1736830538        7.0999926163
  H         6.6297158741        7.2840662097        6.2574234694
  H         8.2483226069        6.9978676033        6.0174435716
  H         7.1696008275        6.6769674448        8.7053138648
  H         8.7014338683        6.0208478693        7.9922573082
  H         7.1264363974        5.3064845886        7.5373498572
      96
 i =       95, E =      -806.1354259027
 Pb        -0.3986325413       -0.1615799696       -0.1189115957
 Br         2.5062678232        0.1582978949        0.1921499857
 Br         0.1430269386        2.3654201266        1.0277582855
 Br        -1.0130618667       -1.1356995999        2.4428092211
  C         2.9391435119        2.3548743553        2.7729266770
  N         3.4598097319        2.7020783885        1.4300585012
  H         3.3753694149        3.7236597284        1.3038730571
  H         2.9153954415        2.2128015902        0.7037266833
  H         4.4349475668        2.3880917486        1.3108226910
  H         2.1480653345        3.0729117378        2.9864425834
  H         3.7264064096        2.4415873537        3.5224657528
  H         2.5218553830        1.3505598516        2.7183758331
 Pb         5.3658629839       -0.1732284546       -0.0181495065
 Br         8.1625653752       -0.5909824076       -0.6312852781
 Br         5.6893989156        2.3255870397       -1.2030411318
 Br         5.6511236719        0.8654661917        2.5545780178
  C         8.5042465916        2.1450166395        2.9689246281
  N         8.3602216575        1.8333520086        1.5168631575
  H         8.6561087320        2.6413664348        0.9335448035
  H         7.3840464841        1.6208157393        1.2480478491
  H         8.9556224399        1.0401807513        1.2377865240
  H         7.5346445430        2.1729604772        3.4595048270
  H         9.0096051331        3.1096747487        3.0753587806
  H         9.0966602568        1.3617108310        3.4025749727
 Pb        -0.3106039292        4.8880562616       -0.0590229609
 Br         2.5277041381        5.3179211905        0.1354196927
 Br        -0.8947652298        7.3666784656       -1.2362567690
 Br        -0.5687498320        5.9475855302        2.4903751014
  C         2.1677397553        7.5285588795        2.7987858732
  N         1.5856993314        7.8568659330        1.4872572753
  H         1.1885834973        8.8023812748        1.6105161866
  H         0.8504432650        7.2117248955        1.1555583973
  H         2.3238806195        7.9078067980        0.7752676590
  H         1.3777254915        7.5238343139        3.5540509622
  H         2.8798047891        8.3256720885        3.0176426879
  H         2.6714590828        6.5633278595        2.7312416176
 Pb         5.4058882715        4.8474711120       -0.0590355591
 Br         8.2781948461        4.3675259700       -0.1943267339
 Br         5.0789557778        7.3586552170        1.1339401440
 Br         6.0112875103        3.8856596835        2.4876115745
  C         7.8883430260        7.2070393143        2.9680591847
  N         8.1300187967        7.1264468499        1.4930581793
  H         7.8529120105        7.9960962906        1.0050423551
  H         7.5858830860        6.3530689394        1.0739641215
  H         9.1244538193        6.9598035068        1.2603470592
  H         7.4028834644        8.1499570689        3.1903952681
  H         8.8297499171        7.1232439016        3.5033833221
  H         7.2397864462        6.3896759680        3.2410383262
 Pb        -0.3013245527       -0.1761965279        4.9684667650
 Br         2.5555262750        0.1153329506        4.7312669052
 Br        -0.0117733770        2.3339100879        3.7851936952
 Br         0.2723125710        0.8155782075        7.4976968671
  C         2.8180438484        2.5989241986        8.0337220949
  N         2.6006097885        2.7190650571        6.5695877823
  H         2.3508582096        3.6760455440        6.2808106068
  H         1.8436845530        2.0943658786        6.2426978178
  H         3.4757740755        2.4782574911        6.0689602037
  H         1.8801393939        2.7407991567        8.5665203704
  H         3.4973272498        3.3852471073        8.3381729681
  H         3.2446965599        1.6179529196        8.2279450145
 Pb         5.3811423427       -0.1978808025        5.0948998328
 Br         8.2364457936       -0.4526794216        5.2869791282
 Br         5.8481893739        2.3380467527        6.1617671919
 Br         5.0538325571       -1.2909149725        7.6157139747
  C         8.5739386456        1.9592740281        7.7909454105
  N         9.0722167196        2.2304183722        6.4144646872
  H         8.8806044684        3.2149416214        6.1596111082
  H         8.5729739826        1.6164305949        5.7447554111
  H        10.0784966792        2.0579376240        6.2845816258
  H         7.9494110636        2.8018884849        8.0747021130
  H         9.3810488199        1.8731531579        8.5129507645
  H         7.9660083555        1.0528353685        7.7576553881
 Pb        -0.2879061727        4.8390894226        4.9958274646
 Br         2.5308321944        4.9528454945        4.4773630795
 Br        -0.5831702021        7.3655307743        6.1563238527
 Br        -0.0881475381        3.7731251859        7.5527130661
  C         2.0967348032        7.5457924986        7.9281296172
  N         2.4203191085        7.5529423614        6.4694049953
  H         2.2547735477        8.4769544642        6.0393247704
  H         1.8328459461        6.8586684064        5.9726392876
  H         3.4048604054        7.2931122217        6.2761862167
  H         1.4586796607        8.3916406767        8.1546664854
  H         3.0134748874        7.6366225110        8.5061225441
  H         1.5921669630        6.6139599830        8.1454337439
 Pb         5.3542050802        4.8571565329        5.0184184680
 Br         8.2344490033        4.8346164850        5.1999846300
 Br         4.9214551675        7.3728158845        3.9112476168
 Br         4.6556061366        5.8220064993        7.5533415089
  C         7.6296385604        6.2270310978        7.8245480900
  N         7.5361361608        7.2329459179        6.7391621193
  H         7.7648395992        8.1783518528        7.1001783136
  H         6.6186366137        7.2756737167        6.2532837512
  H         8.2388493194        7.0013316491        6.0217781525
  H         7.1619491216        6.6728566659        8.6980317539
  H         8.6809049568        6.0340284759        7.9962295159
  H         7.1349872842        5.3040674619        7.5397953039
      96
 i =       96, E =      -806.1378259977
 Pb        -0.4023418695       -0.1565232597       -0.1249583105
 Br         2.5039001554        0.1751484970        0.2086843492
 Br         0.1472245240        2.3657866507        1.0278818385
 Br        -1.0220444688       -1.1406435346        2.4387729309
  C         2.9618444872        2.3605636702        2.7760055010
  N         3.4655658758        2.7256154248        1.4338506845
  H         3.3968427643        3.7520793403        1.3305081370
  H         2.9084377418        2.2583337504        0.6991917929
  H         4.4311674634        2.3989621367        1.2986443227
  H         2.1518274214        3.0586434391        2.9927049373
  H         3.7486755794        2.4586899804        3.5231705314
  H         2.5605336465        1.3452946134        2.7145112317
 Pb         5.3647754199       -0.1685272383       -0.0219753224
 Br         8.1615105027       -0.5998726432       -0.6457499875
 Br         5.6989932164        2.3288629926       -1.2127584478
 Br         5.6554625447        0.8717341096        2.5506377573
  C         8.5110609332        2.1369618302        2.9665585860
  N         8.3743048782        1.8166342372        1.5147721324
  H         8.6824504973        2.6192551119        0.9265500886
  H         7.4012857136        1.6004532328        1.2388267303
  H         8.9715722182        1.0188152414        1.2467883321
  H         7.5411849691        2.1680743161        3.4517453061
  H         9.0185145961        3.0936756283        3.0727190364
  H         9.0956064581        1.3501059186        3.4161051421
 Pb        -0.3150367516        4.8839281244       -0.0604191695
 Br         2.5255308332        5.3217040125        0.1201315019
 Br        -0.9035162195        7.3595713195       -1.2427567251
 Br        -0.5723957601        5.9498260263        2.4873706773
  C         2.1571778875        7.5192577155        2.7979329810
  N         1.5814538032        7.8575542703        1.4904136192
  H         1.1687655154        8.8014950475        1.6244116158
  H         0.8508230479        7.2050408199        1.1506727869
  H         2.3152983576        7.9215284513        0.7712258579
  H         1.3689700331        7.5097149558        3.5547036975
  H         2.8742828271        8.3118664926        3.0189780991
  H         2.6526439313        6.5519952339        2.7190102417
 Pb         5.4055036619        4.8500360241       -0.0611256538
 Br         8.2773525628        4.3605261123       -0.1786308462
 Br         5.0717086943        7.3565871352        1.1323968348
 Br         6.0247888461        3.8847056793        2.4820409988
  C         7.8889380962        7.2069153724        2.9690986364
  N         8.1268664534        7.1239713920        1.4927515024
  H         7.8456069421        7.9916516995        1.0050583487
  H         7.5847697210        6.3439121882        1.0783404048
  H         9.1193055884        6.9561138024        1.2572889626
  H         7.4056350973        8.1471733228        3.1923390589
  H         8.8318264098        7.1202585809        3.5052223098
  H         7.2368262852        6.3939681814        3.2506811510
 Pb        -0.2978424800       -0.1791351695        4.9653213502
 Br         2.5556596694        0.1211967107        4.7193229261
 Br         0.0012167921        2.3317058530        3.7807091892
 Br         0.2804917620        0.8169634663        7.4915483817
  C         2.8207359353        2.5931426396        8.0320555185
  N         2.6109463652        2.7243256860        6.5684833167
  H         2.3606868379        3.6843131028        6.2801511416
  H         1.8570186035        2.0982264910        6.2336267025
  H         3.4843117739        2.4836626948        6.0652953956
  H         1.8789830431        2.7300584698        8.5609792657
  H         3.5037805415        3.3699499442        8.3428619113
  H         3.2476536166        1.6097596359        8.2188209490
 Pb         5.3811038673       -0.2037780984        5.0854305326
 Br         8.2376188606       -0.4601926015        5.2923746743
 Br         5.8591670723        2.3295446569        6.1566443543
 Br         5.0532319850       -1.2888355166        7.6106650754
  C         8.5888439225        1.9599415448        7.7917347530
  N         9.0777787141        2.2195720979        6.4084758029
  H         8.8751642445        3.2019207000        6.1461771740
  H         8.5807978303        1.6033583650        5.7430983623
  H        10.0883219017        2.0623802458        6.2824191798
  H         7.9658597793        2.8053807738        8.0744918212
  H         9.4005532913        1.8750903644        8.5093246814
  H         7.9756579644        1.0567521459        7.7628397677
 Pb        -0.2865836491        4.8340399990        4.9901849040
 Br         2.5325946553        4.9491824801        4.4728678612
 Br        -0.5886359996        7.3578922428        6.1577326496
 Br        -0.0810235172        3.7637191000        7.5496883055
  C         2.0922714742        7.5600786804        7.9260209862
  N         2.4143015462        7.5489915187        6.4653891910
  H         2.2427674490        8.4692151875        6.0275716120
  H         1.8229887609        6.8529037244        5.9800795791
  H         3.3992364982        7.2920828025        6.2707699904
  H         1.4439018198        8.3953439265        8.1519379418
  H         3.0057654534        7.6686135710        8.5053257902
  H         1.6027362128        6.6239189034        8.1575637631
 Pb         5.3571148396        4.8494325734        5.0154779076
 Br         8.2367034069        4.8283295551        5.1937654702
 Br         4.9192416790        7.3600177132        3.9018454426
 Br         4.6412335525        5.8172934635        7.5468899445
  C         7.6114401341        6.2050982220        7.8288206460
  N         7.5189018315        7.2114069210        6.7456750045
  H         7.7408523095        8.1543145358        7.1063672900
  H         6.6040856075        7.2552190358        6.2523311922
  H         8.2223647672        6.9903298180        6.0240517064
  H         7.1509156849        6.6455692383        8.7045927354
  H         8.6672100263        6.0018629702        7.9899038845
  H         7.1162985465        5.2849100258        7.5345562067
      96
 i =       97, E =      -806.1409035080
 Pb        -0.4014297496       -0.1540586415       -0.1298261230
 Br         2.5094933932        0.1968065678        0.2147638736
 Br         0.1557395049        2.3661374510        1.0277075627
 Br        -1.0219964453       -1.1392268315        2.4352539864
  C         2.9858925234        2.3570893183        2.7830640922
  N         3.4675700278        2.7549091095        1.4414978465
  H         3.4299014646        3.7911526654        1.3883384026
  H         2.8674710602        2.3382440894        0.7064679219
  H         4.4147573677        2.3940730848        1.2690646594
  H         2.1485396689        3.0173957226        3.0186840963
  H         3.7776228121        2.4749701997        3.5218507211
  H         2.6345231022        1.3223787554        2.7155650799
 Pb         5.3699280368       -0.1592487888       -0.0299389774
 Br         8.1689034098       -0.6012087807       -0.6559927073
 Br         5.7183093159        2.3358407923       -1.2258448217
 Br         5.6647943811        0.8789702072        2.5434483845
  C         8.5308748478        2.1283907706        2.9656310395
  N         8.4063316129        1.7993893533        1.5102130466
  H         8.7367044212        2.5922525211        0.9230986915
  H         7.4361715414        1.5906468887        1.2155012942
  H         9.0051721510        0.9976376847        1.2588391935
  H         7.5499724958        2.1690171475        3.4342741161
  H         9.0499254366        3.0795453013        3.0718045855
  H         9.0897880398        1.3273250602        3.4313623922
 Pb        -0.3171412229        4.8807650955       -0.0632191804
 Br         2.5228906071        5.3205833000        0.0958770571
 Br        -0.9105628564        7.3488085207       -1.2487514845
 Br        -0.5708179117        5.9447045227        2.4858367161
  C         2.1407474986        7.5009548002        2.8020235447
  N         1.5714197557        7.8665024286        1.4997365886
  H         1.1826381790        8.8061058831        1.6389684635
  H         0.8457984481        7.2172918347        1.1380621999
  H         2.2950495292        7.9329671381        0.7763892182
  H         1.3509073092        7.4766216041        3.5539359576
  H         2.8661463815        8.2774666899        3.0364625776
  H         2.6315606849        6.5300150497        2.6986496894
 Pb         5.4050428249        4.8532637014       -0.0666819861
 Br         8.2808049072        4.3592929648       -0.1589704874
 Br         5.0688321925        7.3539735137        1.1285011050
 Br         6.0439014208        3.8822955873        2.4704836847
  C         7.8896881872        7.2045157182        2.9743814792
  N         8.1353682952        7.1205182153        1.5010577696
  H         7.8534197707        7.9884493990        1.0085486766
  H         7.5981722380        6.3413282942        1.0862797275
  H         9.1275937034        6.9498908361        1.2719954232
  H         7.4037960978        8.1538406213        3.1898096587
  H         8.8316881465        7.1266651927        3.5155569001
  H         7.2384604543        6.3943694557        3.2649579463
 Pb        -0.3006157486       -0.1875774448        4.9641138987
 Br         2.5580098214        0.1232789735        4.7017460234
 Br         0.0208679792        2.3218936501        3.7788654450
 Br         0.2873716542        0.8169476925        7.4875691807
  C         2.8295151664        2.5648996086        8.0252219277
  N         2.6269437059        2.7232228856        6.5656672783
  H         2.3760707418        3.6912868913        6.2877850382
  H         1.8695976844        2.1025923895        6.2207612538
  H         3.4957563606        2.4832402653        6.0548775581
  H         1.8843832132        2.6853568030        8.5517515575
  H         3.5105914453        3.3359287423        8.3522640175
  H         3.2604244646        1.5804656261        8.1904238473
 Pb         5.3887743585       -0.2137654251        5.0694138474
 Br         8.2412772573       -0.4741912688        5.2987664765
 Br         5.8782420601        2.3132881822        6.1459493090
 Br         5.0598138311       -1.2875114020        7.6014529510
  C         8.6176996483        1.9692313594        7.7932147545
  N         9.0888882900        2.2073225452        6.3992745334
  H         8.8685879091        3.1826513791        6.1163441124
  H         8.5914860622        1.5750708845        5.7490619125
  H        10.0965205510        2.0660892732        6.2691720470
  H         7.9966021798        2.8247381397        8.0710927413
  H         9.4377788274        1.8993644650        8.5022315231
  H         7.9998782967        1.0692230307        7.7885133129
 Pb        -0.2794729461        4.8221676106        4.9845911775
 Br         2.5393563980        4.9396280278        4.4766821583
 Br        -0.5997550742        7.3430412218        6.1583377317
 Br        -0.0719252563        3.7549305063        7.5471838145
  C         2.0958201003        7.5776949981        7.9328483323
  N         2.4014111242        7.5547638785        6.4740159517
  H         2.2126324838        8.4706813116        6.0231053235
  H         1.8105860672        6.8552548918        5.9992148164
  H         3.3887889899        7.3109088108        6.2736567866
  H         1.4141401256        8.3957090489        8.1516695427
  H         3.0055026576        7.7348585028        8.5098689560
  H         1.6323468451        6.6269548879        8.1864093659
 Pb         5.3636932745        4.8342872751        5.0099673673
 Br         8.2459595624        4.8233005097        5.1855838376
 Br         4.9170569036        7.3394265495        3.8865065372
 Br         4.6221709569        5.8087137490        7.5382145806
  C         7.5858021270        6.1758328967        7.8293939178
  N         7.4835806071        7.1822070051        6.7490625165
  H         7.6897529852        8.1248740283        7.1174393369
  H         6.5680773061        7.2201683419        6.2515091998
  H         8.1944934355        6.9774484692        6.0285259585
  H         7.1327524838        6.6056054770        8.7189622191
  H         8.6412599501        5.9830101190        7.9907026191
  H         7.1008271413        5.2498254654        7.5240735341
      96
 i =       98, E =      -806.1396689321
 Pb        -0.3981229533       -0.1502994090       -0.1397448932
 Br         2.5193958785        0.2523907748        0.2639136444
 Br         0.1838769364        2.3656378052        1.0226111060
 Br        -1.0457177137       -1.1286612994        2.4255883858
  C         3.0405163220        2.3620990007        2.7841709051
  N         3.4912838337        2.8495895857        1.4559954641
  H         3.5097027873        3.9042831599        1.5021344260
  H         2.8229436209        2.5309774173        0.7134480375
  H         4.4073581876        2.4295112099        1.2197502959
  H         2.1554795367        2.9575020827        3.0570407213
  H         3.8308327885        2.5191123705        3.5161518012
  H         2.7854683792        1.2933979391        2.6897121042
 Pb         5.3721742630       -0.1428018434       -0.0432549871
 Br         8.1717015973       -0.6192925014       -0.6978671586
 Br         5.7575840914        2.3494929648       -1.2399591554
 Br         5.6862046020        0.8885484537        2.5289448694
  C         8.5635619047        2.1000270579        2.9599851600
  N         8.4727877801        1.7399273893        1.5019341391
  H         8.8281834586        2.5107723744        0.9110516276
  H         7.5036654374        1.5452705154        1.1847428937
  H         9.0673312106        0.9194180362        1.2825694850
  H         7.5726125220        2.1468364466        3.4082285876
  H         9.0878440678        3.0422400940        3.0596593259
  H         9.1096944948        1.2919600112        3.4521194721
 Pb        -0.3280958837        4.8750791187       -0.0662135009
 Br         2.5176140274        5.3425344013        0.0498311547
 Br        -0.9448092712        7.3335790619       -1.2588388912
 Br        -0.5832938326        5.9327747514        2.4804690261
  C         2.1104375621        7.4733290267        2.7940609100
  N         1.5388679183        7.8929618091        1.5072547383
  H         1.1370338953        8.8267250748        1.6853794992
  H         0.8279266533        7.2305379491        1.1194006505
  H         2.2612473438        8.0029281445        0.7770139588
  H         1.3294823203        7.4289736429        3.5505939913
  H         2.8459809044        8.2268303483        3.0540024646
  H         2.5919774609        6.4976152125        2.6528472182
 Pb         5.4057109232        4.8628170842       -0.0720509165
 Br         8.2782660175        4.3357971161       -0.1118724758
 Br         5.0408591441        7.3547393730        1.1198117866
 Br         6.0963988264        3.8849644425        2.4547395994
  C         7.8785754143        7.2137154218        2.9761825888
  N         8.1138794901        7.1184414813        1.5007478181
  H         7.8235268898        7.9831689705        1.0116643215
  H         7.5866015311        6.3262869277        1.0964754149
  H         9.1149427849        6.9555058179        1.2812734038
  H         7.3979139610        8.1578517343        3.1903050919
  H         8.8225230358        7.1266323177        3.5222847885
  H         7.2179361763        6.4127051007        3.2836631589
 Pb        -0.2958052468       -0.2009802650        4.9553489967
 Br         2.5588442103        0.1322995426        4.6604122509
 Br         0.0597025003        2.3061554230        3.7666747880
 Br         0.3140815901        0.8090825886        7.4686823525
  C         2.8562668083        2.5280809269        8.0065265734
  N         2.6706907661        2.7329413048        6.5526136614
  H         2.4191671181        3.7101043075        6.3004033495
  H         1.9085598365        2.1249640205        6.1916294331
  H         3.5403828082        2.5013895277        6.0380566788
  H         1.9038997359        2.6387810369        8.5237699930
  H         3.5328742608        3.2932172689        8.3669412671
  H         3.2782746744        1.5368401391        8.1468720716
 Pb         5.3859905995       -0.2296687258        5.0416963463
 Br         8.2436918104       -0.5145707957        5.3273135861
 Br         5.9112607814        2.2899433674        6.1227736683
 Br         5.0485837237       -1.2883428306        7.5787271310
  C         8.6703190030        1.9806851720        7.7777792275
  N         9.1189093863        2.1955043938        6.3719990578
  H         8.8581815803        3.1575172890        6.0662262162
  H         8.6346187094        1.5169595437        5.7477190477
  H        10.1282745731        2.0885181164        6.2447729584
  H         8.0587533068        2.8447514947        8.0572574965
  H         9.4969387888        1.9205194725        8.4828709082
  H         8.0461802164        1.0868790908        7.8091168323
 Pb        -0.2704712149        4.8019847197        4.9717208452
 Br         2.5489612743        4.9291586767        4.4633481016
 Br        -0.6298785112        7.3189678891        6.1492842725
 Br        -0.0482203078        3.7502175405        7.5336773232
  C         2.0770753273        7.6468366259        7.9309029785
  N         2.3632725540        7.5728165661        6.4690226924
  H         2.1617775268        8.4751437876        5.9876745650
  H         1.7755353069        6.8443340978        6.0254548485
  H         3.3536153955        7.3319238524        6.2734814600
  H         1.3511437069        8.4319704877        8.1284706581
  H         2.9849864776        7.8698979564        8.5012973886
  H         1.6594842312        6.6830650887        8.2270025508
 Pb         5.3716865406        4.8098798686        4.9970593964
 Br         8.2572407981        4.8069575285        5.1699349201
 Br         4.8975134576        7.3085840307        3.8682020785
 Br         4.5616104348        5.7913324058        7.5190373645
  C         7.5352226996        6.0926616577        7.8199933664
  N         7.4229478410        7.1175924663        6.7557288815
  H         7.6022164629        8.0569346006        7.1521188380
  H         6.5056485976        7.1578521706        6.2562860548
  H         8.1402635447        6.9399790609        6.0323481490
  H         7.1090534169        6.5239383685        8.7306470673
  H         8.5900196151        5.8875674417        7.9671479023
  H         7.0294659358        5.1696648823        7.5059978079
      96
 i =       99, E =      -806.1423254603
 Pb        -0.3867115109       -0.1487667520       -0.1291002131
 Br         2.5301561688        0.2280600026        0.2281997723
 Br         0.1812874488        2.3681614721        1.0282332789
 Br        -1.0172638874       -1.1366717351        2.4356732714
  C         3.0247434418        2.3522323429        2.7806075596
  N         3.4724921074        2.8282521277        1.4544508604
  H         3.4985532740        3.8731114618        1.4815743781
  H         2.7992388827        2.5124834211        0.7290814992
  H         4.3858777472        2.4130237436        1.2075498185
  H         2.1624087910        2.9598553761        3.0536499752
  H         3.8137120049        2.4941274903        3.5141041023
  H         2.7455669521        1.3021634291        2.6862608247
 Pb         5.3833821680       -0.1452932791       -0.0498902300
 Br         8.1847151788       -0.5934153322       -0.6627745634
 Br         5.7535771207        2.3452968979       -1.2381014769
 Br         5.6824454396        0.8831441355        2.5240764816
  C         8.5627933193        2.1212568425        2.9626742385
  N         8.4577063592        1.7843298082        1.5074360443
  H         8.8106919487        2.5617250434        0.9181625239
  H         7.4897077869        1.5929177215        1.1955738068
  H         9.0435577448        0.9642137213        1.2708722782
  H         7.5790198549        2.1619572753        3.4210413232
  H         9.0821817933        3.0690520977        3.0672655298
  H         9.1275880034        1.3172382075        3.4302946851
 Pb        -0.3263041979        4.8791227059       -0.0609854285
 Br         2.5159211490        5.3279423018        0.0711851887
 Br        -0.9367628449        7.3418414732       -1.2509605725
 Br        -0.5843965540        5.9274814360        2.4892476613
  C         2.1216459717        7.4640843076        2.8022833420
  N         1.5591646073        7.8722881472        1.5070460397
  H         1.1746506947        8.8171740396        1.6640467650
  H         0.8271295158        7.2348561212        1.1366004592
  H         2.2929754889        7.9494033723        0.7903211560
  H         1.3410167175        7.4269893497        3.5570377907
  H         2.8557935747        8.2240631484        3.0627201419
  H         2.6083455755        6.4925851424        2.6740027915
 Pb         5.3991279445        4.8549719146       -0.0734534292
 Br         8.2758211428        4.3492739189       -0.1356496017
 Br         5.0447567029        7.3538500286        1.1151111036
 Br         6.0812196180        3.8774548848        2.4572466603
  C         7.8859027946        7.2166490145        2.9695351461
  N         8.1256266233        7.1191017744        1.4959006303
  H         7.8479858495        7.9898333323        1.0030431913
  H         7.5935061576        6.3357586134        1.0851045707
  H         9.1246086527        6.9503989771        1.2794164627
  H         7.4016951757        8.1656994431        3.1751652015
  H         8.8298090155        7.1389174589        3.5129003049
  H         7.2351794384        6.4125844383        3.2699580708
 Pb        -0.2972266140       -0.1989440252        4.9672471765
 Br         2.5596339439        0.1147165524        4.6784062828
 Br         0.0437314411        2.3067661553        3.7771280864
 Br         0.2942562980        0.8140484167        7.4857756431
  C         2.8560402519        2.5246879757        8.0088040817
  N         2.6522516308        2.7177251707        6.5558152279
  H         2.4103468972        3.6909475142        6.3054812202
  H         1.8827527590        2.1158107399        6.2083077891
  H         3.5204876577        2.4795717721        6.0413760567
  H         1.9045155534        2.6217575734        8.5313121397
  H         3.5187291789        3.2982226659        8.3653988953
  H         3.2921733639        1.5415600334        8.1528703300
 Pb         5.3883211952       -0.2327918398        5.0432802890
 Br         8.2483686433       -0.5033272419        5.3099758852
 Br         5.8931040288        2.2858646639        6.1283873817
 Br         5.0592280841       -1.2937881031        7.5822019441
  C         8.6586823262        1.9858043004        7.7903184383
  N         9.1141391057        2.1931474819        6.3862712879
  H         8.8736901527        3.1551233977        6.0864627884
  H         8.6216775226        1.5269782971        5.7640420356
  H        10.1220730546        2.0719613573        6.2587367951
  H         8.0448808672        2.8468752393        8.0602673867
  H         9.4822635093        1.9292202956        8.4982570028
  H         8.0393605530        1.0913259165        7.8222469245
 Pb        -0.2740930183        4.8036534329        4.9856763416
 Br         2.5457896942        4.9189686166        4.4721178867
 Br        -0.6227615535        7.3199608862        6.1595271753
 Br        -0.0526519456        3.7503909340        7.5485090818
  C         2.0776842123        7.6161191265        7.9470142161
  N         2.3765427776        7.5589961759        6.4850226573
  H         2.1784284255        8.4646458288        6.0184237263
  H         1.7889105947        6.8342425404        6.0371891957
  H         3.3634859030        7.3101703519        6.2939590455
  H         1.3608316424        8.3974770037        8.1523566452
  H         2.9881643095        7.8164646935        8.5121780268
  H         1.6556623203        6.6593863100        8.2258080440
 Pb         5.3699918809        4.8035783740        5.0010192461
 Br         8.2564149420        4.8083570223        5.1874764158
 Br         4.9092981696        7.3042391436        3.8730190207
 Br         4.5774557201        5.7823684040        7.5260746959
  C         7.5423276603        6.1264888806        7.8283166330
  N         7.4382760815        7.1348317377        6.7496654644
  H         7.6172377654        8.0793427617        7.1271507468
  H         6.5249562365        7.1639246456        6.2502717049
  H         8.1569321642        6.9386794567        6.0354048740
  H         7.1057636534        6.5766206316        8.7219539491
  H         8.6023691737        5.9113982636        7.9793803776
  H         7.0283119222        5.2033019865        7.5296409284
      96
 i =      100, E =      -806.1465293831
 Pb        -0.3798993206       -0.1477862025       -0.1301405581
 Br         2.5395112916        0.2333971839        0.2264672337
 Br         0.1957649936        2.3637964094        1.0315847292
 Br        -1.0218165294       -1.1425241963        2.4340072334
  C         3.0505799960        2.3412890848        2.7902047110
  N         3.4657016477        2.8428047217        1.4708289926
  H         3.5347003388        3.8807093875        1.5211268662
  H         2.7560637366        2.5942290331        0.7570749059
  H         4.3598471333        2.4153810008        1.1694508271
  H         2.1666475897        2.9227944522        3.0682304777
  H         3.8386453599        2.4896598283        3.5236437518
  H         2.7886184547        1.2885080624        2.6637011856
 Pb         5.3912102608       -0.1438467404       -0.0519931968
 Br         8.1931176121       -0.5848239755       -0.6684829973
 Br         5.7630838570        2.3439513865       -1.2403165919
 Br         5.7016345358        0.8814605931        2.5190506014
  C         8.5712820835        2.1153201873        2.9651206447
  N         8.4718679604        1.7799304203        1.5097041674
  H         8.8352044117        2.5527962861        0.9197262490
  H         7.5030669686        1.5991428333        1.1936353255
  H         9.0477404446        0.9521186075        1.2761170488
  H         7.5831272321        2.1644654214        3.4191512194
  H         9.0898672612        3.0653872945        3.0729529054
  H         9.1198026774        1.3118002569        3.4214492270
 Pb        -0.3237244350        4.8738149611       -0.0584601694
 Br         2.5129355045        5.3273332452        0.0678878737
 Br        -0.9469687313        7.3345219663       -1.2487905711
 Br        -0.5881472010        5.9218345120        2.4895494424
  C         2.1128427754        7.4399935110        2.7995596120
  N         1.5533701310        7.8658572044        1.5036210938
  H         1.1863801007        8.8163768825        1.6726358942
  H         0.8137508826        7.2535166629        1.1229519861
  H         2.3007830306        7.9479581414        0.7971065564
  H         1.3316145484        7.4051129497        3.5542752887
  H         2.8519521758        8.1975797616        3.0696750918
  H         2.5946019819        6.4698064298        2.6675262448
 Pb         5.3927650271        4.8500798145       -0.0784140131
 Br         8.2747476223        4.3455763445       -0.1343586545
 Br         5.0302945951        7.3481304568        1.1149939676
 Br         6.0905312258        3.8753517892        2.4544351003
  C         7.8805045972        7.2207848769        2.9686335577
  N         8.1196982304        7.1150163140        1.4963278388
  H         7.8471151181        7.9877938337        1.0002606513
  H         7.5885965105        6.3337247528        1.0839896891
  H         9.1146736986        6.9475237652        1.2777090047
  H         7.3942978938        8.1685358134        3.1692157691
  H         8.8268877182        7.1514167942        3.5025399778
  H         7.2384484711        6.4144850143        3.2678016837
 Pb        -0.2953047714       -0.2034414358        4.9667082424
 Br         2.5622716915        0.1105757084        4.6642530928
 Br         0.0440330482        2.2974107992        3.7683003569
 Br         0.2985134554        0.8120864163        7.4824816433
  C         2.8621563702        2.4986091808        8.0027741085
  N         2.6577851137        2.7051750952        6.5511159239
  H         2.4222457576        3.6811039336        6.3149470250
  H         1.8841847016        2.1164468092        6.1935479117
  H         3.5240176608        2.4746525923        6.0295759216
  H         1.9062687853        2.5873024086        8.5187487081
  H         3.5164044560        3.2756264091        8.3662511192
  H         3.3071210842        1.5178214487        8.1407893530
 Pb         5.3906906139       -0.2302116755        5.0392292246
 Br         8.2529084631       -0.5076481459        5.3210539353
 Br         5.8997798582        2.2839562838        6.1301073218
 Br         5.0477605837       -1.2907302666        7.5795318477
  C         8.6731750611        1.9991445490        7.7901885145
  N         9.1226667530        2.1857469864        6.3820979642
  H         8.8717397718        3.1396500627        6.0625869757
  H         8.6316276703        1.5061906651        5.7745614035
  H        10.1331694618        2.0709290813        6.2454248386
  H         8.0564168240        2.8577851817        8.0506372792
  H         9.4981815629        1.9452660025        8.4949937343
  H         8.0547944840        1.1053322415        7.8289347579
 Pb        -0.2691720241        4.7948086460        4.9855445902
 Br         2.5482093400        4.9045100201        4.4691276591
 Br        -0.6250172076        7.3057441416        6.1638111458
 Br        -0.0476626163        3.7438242271        7.5495059246
  C         2.0774003786        7.6133279170        7.9519782755
  N         2.3643831807        7.5555494858        6.4889445631
  H         2.1619458474        8.4559558594        6.0183377851
  H         1.7771779122        6.8331090854        6.0513180750
  H         3.3492045293        7.3144518444        6.2971822470
  H         1.3484505739        8.3991766395        8.1454499843
  H         2.9884211601        7.8459656938        8.5028528340
  H         1.6662371049        6.6530401575        8.2400895391
 Pb         5.3728044839        4.7959181458        4.9963370386
 Br         8.2603922442        4.8024314289        5.1841450506
 Br         4.8999951309        7.2954631418        3.8691587138
 Br         4.5655639457        5.7715061071        7.5202188560
  C         7.5270679713        6.1133354755        7.8215052657
  N         7.4125050682        7.1194523821        6.7408876554
  H         7.5907192504        8.0680043980        7.1140095397
  H         6.5085200587        7.1360363858        6.2371577908
  H         8.1373824793        6.9248270184        6.0310080480
  H         7.0875434526        6.5783277579        8.7003805113
  H         8.5863215569        5.9000545006        7.9695092135
  H         7.0207087397        5.1925292394        7.5444203057
      96
 i =      101, E =      -806.1462331249
 Pb        -0.3665575993       -0.1460722848       -0.1292691114
 Br         2.5603314632        0.2469211802        0.2303776332
 Br         0.2266154113        2.3597336033        1.0318042466
 Br        -1.0217976356       -1.1366819716        2.4313544295
  C         3.0913747924        2.3230517859        2.8007120915
  N         3.4570491681        2.9030950751        1.5009885693
  H         3.6132479312        3.9315739898        1.6263245062
  H         2.6606069420        2.7872382639        0.8236391237
  H         4.2996074274        2.4245973093        1.0817049049
  H         2.1775567717        2.8396301019        3.1156029397
  H         3.8800639111        2.4800554226        3.5326938688
  H         2.8962909689        1.2633938696        2.6235915129
 Pb         5.4035550908       -0.1432705648       -0.0608095642
 Br         8.2087719147       -0.5649316320       -0.6787118354
 Br         5.7900073046        2.3450296242       -1.2471430876
 Br         5.7388126600        0.8757464258        2.5078631584
  C         8.5860115679        2.1082641708        2.9618917525
  N         8.4991586190        1.7759841242        1.5080446907
  H         8.8926516910        2.5380230486        0.9231308171
  H         7.5311590728        1.6156615956        1.1835107820
  H         9.0607228863        0.9362220305        1.2891571724
  H         7.5983511870        2.1686339620        3.4132076945
  H         9.1022775763        3.0612952361        3.0787035252
  H         9.1265874179        1.3023028970        3.4262916206
 Pb        -0.3246957697        4.8683879888       -0.0573274688
 Br         2.5067270647        5.3320536413        0.0562932301
 Br        -0.9670132549        7.3246519971       -1.2438645625
 Br        -0.6030340900        5.9060273863        2.4918921574
  C         2.0889515109        7.3994154879        2.7953858295
  N         1.5478545644        7.8702086967        1.5035955819
  H         1.2120309241        8.8332954647        1.6936142284
  H         0.7976425995        7.2836995644        1.1006814446
  H         2.3136070591        7.9466861063        0.8166694059
  H         1.3100889099        7.3629202719        3.5536489923
  H         2.8426179036        8.1357932147        3.0873303164
  H         2.5624143837        6.4307479137        2.6462672350
 Pb         5.3863700513        4.8477754643       -0.0855737792
 Br         8.2727056738        4.3441341999       -0.1298040973
 Br         5.0006409768        7.3404928290        1.1091742385
 Br         6.1156723663        3.8818211048        2.4469018990
  C         7.8714506023        7.2362536820        2.9578190879
  N         8.0977950986        7.1202138550        1.4902543346
  H         7.8396685997        7.9968604464        0.9959467227
  H         7.5677214652        6.3369352443        1.0787268042
  H         9.0924180561        6.9510789759        1.2759871200
  H         7.3853327739        8.1899064295        3.1514392774
  H         8.8182570713        7.1828707561        3.4833054839
  H         7.2324038633        6.4235893932        3.2710230300
 Pb        -0.2927797753       -0.2191084072        4.9638930271
 Br         2.5637339292        0.0963113659        4.6301723814
 Br         0.0588426489        2.2768093991        3.7621246600
 Br         0.3087645511        0.7979836944        7.4753736282
  C         2.8769999118        2.4472179282        7.9892296698
  N         2.6715867103        2.6855681287        6.5423311309
  H         2.4502758738        3.6695402321        6.3366440341
  H         1.8892543626        2.1186313164        6.1666020899
  H         3.5348186009        2.4632441927        6.0103261638
  H         1.9144902643        2.5117320582        8.4965456117
  H         3.5131521179        3.2295917294        8.3730589705
  H         3.3407896493        1.4697433216        8.1127731276
 Pb         5.3919567587       -0.2342007851        5.0267308614
 Br         8.2548997532       -0.5171045859        5.3429866833
 Br         5.9160697169        2.2744523794        6.1221998386
 Br         5.0343918325       -1.2848780627        7.5692805943
  C         8.7043165733        2.0285096710        7.7897104048
  N         9.1387793413        2.1771777890        6.3762168648
  H         8.8674783290        3.1138679305        6.0194724673
  H         8.6571345284        1.4582080416        5.7960969606
  H        10.1513445726        2.0749450316        6.2228919851
  H         8.0870352357        2.8940751113        8.0315370285
  H         9.5309133509        1.9820543908        8.4936994381
  H         8.0840306663        1.1345486600        7.8525242675
 Pb        -0.2638692348        4.7762835971        4.9830103975
 Br         2.5505124262        4.8800378691        4.4578908973
 Br        -0.6361721873        7.2826027034        6.1713836019
 Br        -0.0274039951        3.7474349652        7.5502639444
  C         2.0664199453        7.6362377968        7.9589738169
  N         2.3417881700        7.5661690710        6.4944698276
  H         2.1263699758        8.4555868627        6.0199168610
  H         1.7567799804        6.8201561139        6.0835229277
  H         3.3229628770        7.3239135881        6.3069957823
  H         1.3159885889        8.3931610735        8.1450938563
  H         2.9780750497        7.9121881606        8.4919160104
  H         1.6893476312        6.6688959929        8.2773082848
 Pb         5.3754072114        4.7796666474        4.9881198146
 Br         8.2639818904        4.7913663431        5.1808315716
 Br         4.8879407821        7.2775803005        3.8622113460
 Br         4.5329536352        5.7485097609        7.5101785688
  C         7.4947862951        6.0928305869        7.8139331723
  N         7.3724846711        7.0907106316        6.7263040803
  H         7.5279687068        8.0464259478        7.0888259357
  H         6.4748680324        7.0904168802        6.2173061522
  H         8.1029301623        6.8986263515        6.0205695481
  H         7.0583007646        6.5836758021        8.6808261933
  H         8.5492561847        5.8780538933        7.9568915885
  H         6.9770780906        5.1741165212        7.5605944687
      96
 i =      102, E =      -806.1473674059
 Pb        -0.3646589551       -0.1448041747       -0.1257626242
 Br         2.5629830282        0.2403741221        0.2447217678
 Br         0.2388138949        2.3550562412        1.0355704252
 Br        -1.0358596711       -1.1339171737        2.4298797434
  C         3.1009239797        2.3002058392        2.7988703303
  N         3.4544866964        2.9174092208        1.5144753493
  H         3.6499944437        3.9275618569        1.6606779263
  H         2.6348617744        2.8543978875        0.8802859418
  H         4.2682804692        2.4473728201        1.0387671851
  H         2.1934011748        2.8051732532        3.1327888863
  H         3.8854189165        2.4430778048        3.5369944322
  H         2.9138365862        1.2524814787        2.5908138095
 Pb         5.4038100113       -0.1542427684       -0.0522997512
 Br         8.2092468668       -0.5568436678       -0.6914298875
 Br         5.7974003256        2.3371098556       -1.2438690487
 Br         5.7605865357        0.8709248798        2.5117400579
  C         8.5824800256        2.1121681860        2.9621475064
  N         8.4926189918        1.7743196296        1.5067207003
  H         8.8860658330        2.5350258705        0.9304958056
  H         7.5160172918        1.6352489614        1.1945797437
  H         9.0396071550        0.9325537182        1.2835964125
  H         7.5947251357        2.1548802186        3.4225755334
  H         9.0860891330        3.0701679659        3.0802223713
  H         9.1385460443        1.3168451589        3.4275226208
 Pb        -0.3259377389        4.8641814249       -0.0538097543
 Br         2.5077705293        5.3352103154        0.0676571907
 Br        -0.9712593066        7.3193492990       -1.2393609206
 Br        -0.6190171236        5.9063458873        2.4912134402
  C         2.0798269169        7.3881151684        2.7922380385
  N         1.5466148563        7.8686900422        1.5034302941
  H         1.2221469406        8.8405636627        1.6951255080
  H         0.7964228601        7.2855894112        1.0854118165
  H         2.3200457246        7.9373545159        0.8205687086
  H         1.2965579220        7.3558523480        3.5506079612
  H         2.8382058602        8.1142028516        3.0795567452
  H         2.5531568466        6.4231893193        2.6350250647
 Pb         5.3906279254        4.8453145906       -0.0836067415
 Br         8.2722393484        4.3429872590       -0.1415291447
 Br         4.9811902141        7.3306423492        1.1197166821
 Br         6.1230919486        3.8820212065        2.4501691874
  C         7.8518847148        7.2495946582        2.9445362924
  N         8.0733783275        7.1175584071        1.4745064144
  H         7.8152705396        7.9950389168        0.9854954166
  H         7.5371489941        6.3375971837        1.0661288399
  H         9.0700858433        6.9492195992        1.2581457488
  H         7.3676934708        8.1870713624        3.1439345413
  H         8.8076347654        7.1867306103        3.4619144572
  H         7.2249496976        6.4309921050        3.2629321533
 Pb        -0.2867858204       -0.2245306098        4.9565272045
 Br         2.5613841805        0.0878722595        4.6047805057
 Br         0.0607460072        2.2731100042        3.7508234193
 Br         0.3221560656        0.7901877939        7.4677221091
  C         2.8789626632        2.4307033686        7.9826313152
  N         2.6711386334        2.6714372375        6.5377108332
  H         2.4491545370        3.6577103084        6.3337086073
  H         1.8884161101        2.1082650696        6.1544731222
  H         3.5308775994        2.4498381924        6.0004748443
  H         1.9194958138        2.4911082514        8.4887319172
  H         3.5046175933        3.2309206838        8.3621827081
  H         3.3526762268        1.4595306069        8.1108248353
 Pb         5.3864787250       -0.2240242797        5.0314409302
 Br         8.2513875418       -0.5078293647        5.3570922286
 Br         5.9241363745        2.2845935179        6.1270670718
 Br         5.0159561179       -1.2837310506        7.5682897048
  C         8.7067757625        2.0418106019        7.7761455570
  N         9.1499481999        2.1768008430        6.3694334921
  H         8.8728488290        3.1052615604        6.0042061840
  H         8.6755403233        1.4487217484        5.7979219434
  H        10.1665649716        2.0726353786        6.2084634775
  H         8.0883439851        2.9043310837        8.0114781852
  H         9.5238455516        1.9854047060        8.4930255093
  H         8.0851107172        1.1449799232        7.8375717538
 Pb        -0.2673201335        4.7695183135        4.9784737556
 Br         2.5452187856        4.8689402943        4.4415826475
 Br        -0.6351446706        7.2757172280        6.1752854518
 Br        -0.0104667869        3.7436562200        7.5459819382
  C         2.0549093177        7.6345414850        7.9583433516
  N         2.3317906713        7.5574618162        6.4921126127
  H         2.1202547029        8.4444882532        6.0009890029
  H         1.7573761197        6.8111699690        6.0729094650
  H         3.3141588458        7.3208967204        6.3061216227
  H         1.3209903908        8.4079095385        8.1356101691
  H         2.9677117542        7.8996002615        8.4812530711
  H         1.6733113864        6.6774139342        8.2719111083
 Pb         5.3690698297        4.7821218012        4.9856238244
 Br         8.2564989629        4.7895042934        5.1807299566
 Br         4.8804783385        7.2825289073        3.8647424109
 Br         4.5174026725        5.7436294647        7.5059667080
  C         7.4938681136        6.1016575091        7.7982761559
  N         7.3782268918        7.0907072972        6.7011338522
  H         7.5355276459        8.0526107806        7.0564651619
  H         6.4736877886        7.0937731840        6.1957281611
  H         8.1027498485        6.8854126823        5.9952387343
  H         7.0656451642        6.6047938114        8.6734053922
  H         8.5346640721        5.8817122525        7.9439560140
  H         6.9615243691        5.1878630398        7.5564943802
      96
 i =      103, E =      -806.1565551396
 Pb        -0.3666219890       -0.1411546246       -0.1347799712
 Br         2.5665276750        0.2482936211        0.2653902354
 Br         0.2599209250        2.3520750249        1.0301152145
 Br        -1.0585666825       -1.1436392118        2.4088722885
  C         3.1525784147        2.2713478699        2.8010798698
  N         3.4452476515        2.9664977099        1.5355967162
  H         3.7324910635        3.9630954833        1.7611820056
  H         2.5712514625        3.0132031024        0.9537172403
  H         4.2068979669        2.4795819906        0.9765079260
  H         2.2239241487        2.7307782004        3.1656117028
  H         3.9330610403        2.4256063625        3.5392097349
  H         3.0019193426        1.2185443007        2.5564691826
 Pb         5.4084828711       -0.1593999427       -0.0610918502
 Br         8.2124621074       -0.5417360639       -0.7075696758
 Br         5.8123087429        2.3298782585       -1.2515543764
 Br         5.7803528455        0.8799686904        2.4927424414
  C         8.5879204473        2.1044908286        2.9607554988
  N         8.5095456464        1.7601424609        1.5104008739
  H         8.9251703755        2.5120419277        0.9229316982
  H         7.5359490244        1.6393766057        1.1876384830
  H         9.0353931848        0.8986701223        1.2933855595
  H         7.6008310076        2.1506921685        3.4117628205
  H         9.0984335411        3.0593233096        3.0703465154
  H         9.1440073943        1.3165095844        3.4386304055
 Pb        -0.3181359830        4.8610937459       -0.0591608344
 Br         2.5099049810        5.3394731564        0.0580573178
 Br        -0.9841275353        7.3115591005       -1.2505160326
 Br        -0.6596711599        5.9062297720        2.4743481108
  C         2.0533599273        7.3595287781        2.7860308158
  N         1.5419222446        7.8701425846        1.5082413719
  H         1.2283732543        8.8480304904        1.6997762241
  H         0.7933685580        7.2997216393        1.0647449670
  H         2.3143090719        7.9321803247        0.8304728790
  H         1.2641492877        7.3339663869        3.5348114033
  H         2.8199080909        8.0735293514        3.0840240187
  H         2.5049862193        6.3913394677        2.6024589361
 Pb         5.3956363595        4.8418838906       -0.0904658638
 Br         8.2806961219        4.3360738309       -0.1405138450
 Br         4.9607752591        7.3191090167        1.1320129685
 Br         6.1548257476        3.8660462578        2.4347400126
  C         7.8371267930        7.2583518757        2.9335322245
  N         8.0569834960        7.1191297816        1.4660093727
  H         7.7885026690        7.9937862715        0.9637077630
  H         7.5111802340        6.3424036521        1.0614529656
  H         9.0460596884        6.9407901218        1.2379391298
  H         7.3574215004        8.2089132793        3.1274348697
  H         8.7983585030        7.2045431052        3.4400227706
  H         7.2229988487        6.4360923066        3.2620591371
 Pb        -0.2948698827       -0.2402317445        4.9298555683
 Br         2.5522081471        0.0758292078        4.5535446826
 Br         0.0753320510        2.2593213091        3.7128419703
 Br         0.3336449062        0.7833976373        7.4301391594
  C         2.8899048601        2.4036237468        7.9547298218
  N         2.6837768650        2.6634058820        6.5102704980
  H         2.4637233025        3.6562746585        6.3221249571
  H         1.8971887578        2.1049681677        6.1175031400
  H         3.5426862563        2.4382291243        5.9749232564
  H         1.9279178861        2.4306245882        8.4630644092
  H         3.5021954089        3.2004239611        8.3548050902
  H         3.3686721460        1.4368273664        8.0721461677
 Pb         5.3808684204       -0.2196168890        5.0087195068
 Br         8.2437344715       -0.5094330390        5.3595519918
 Br         5.9412730334        2.2832483367        6.1124172415
 Br         4.9944533337       -1.2931450796        7.5309733463
  C         8.7306752199        2.0652707839        7.7518015481
  N         9.1755258805        2.1680238237        6.3441339873
  H         8.8762088198        3.0824070466        5.9592795545
  H         8.7088308607        1.4250241763        5.7969768456
  H        10.1929024452        2.0768783647        6.1725506274
  H         8.1254735346        2.9429927248        7.9740420729
  H         9.5431733835        2.0089984302        8.4719315631
  H         8.1108421306        1.1672449739        7.8297272024
 Pb        -0.2713307851        4.7536628092        4.9478878939
 Br         2.5401596668        4.8493188375        4.4051403594
 Br        -0.6510241379        7.2550713940        6.1554612491
 Br         0.0342702453        3.7244384415        7.5123278372
  C         2.0460604813        7.6574483276        7.9353737758
  N         2.3067669920        7.5584343749        6.4693912818
  H         2.0969862400        8.4365776868        5.9680563421
  H         1.7443774379        6.7927784279        6.0539182650
  H         3.3016123244        7.3353347796        6.2831770318
  H         1.3096802240        8.4268080154        8.1037386291
  H         2.9518509692        7.9341836729        8.4632744510
  H         1.6755217061        6.6971516430        8.2693598301
 Pb         5.3614512904        4.7716580213        4.9649898999
 Br         8.2525471217        4.7823545309        5.1634504400
 Br         4.8602440741        7.2744359578        3.8428697162
 Br         4.4867032685        5.7312334037        7.4756727252
  C         7.4754467875        6.1047052728        7.7717241884
  N         7.3656663590        7.0729163590        6.6642489226
  H         7.5108436465        8.0397594852        7.0082027107
  H         6.4528925998        7.0623931214        6.1617544293
  H         8.0815198965        6.8689713310        5.9525101362
  H         7.0548040504        6.6018249569        8.6527543653
  H         8.5252806271        5.8658521112        7.9080284236
  H         6.9389021480        5.1908236387        7.5288554353
      96
 i =      104, E =      -806.1556263064
 Pb        -0.3736587861       -0.1404812657       -0.1418325783
 Br         2.5579666817        0.2336428224        0.2759403562
 Br         0.2548777491        2.3594792456        1.0074557138
 Br        -1.0764890000       -1.1447022089        2.3885890623
  C         3.1637838976        2.2454243131        2.8107375600
  N         3.4314348799        2.9795243924        1.5590669004
  H         3.7395008976        3.9543958285        1.7868037355
  H         2.5794332056        3.0423338835        1.0026206180
  H         4.1564258142        2.5151252146        0.9786770882
  H         2.2365609814        2.6921699650        3.1838738628
  H         3.9517652776        2.3933142295        3.5388141927
  H         3.0013722359        1.1987270236        2.5424842213
 Pb         5.3978532011       -0.1710130697       -0.0579480415
 Br         8.2045147616       -0.5297369632       -0.7174035421
 Br         5.8029994607        2.3236287104       -1.2488201347
 Br         5.7790811641        0.8818739798        2.4843524353
  C         8.5834479900        2.1139261800        2.9585859741
  N         8.4986972168        1.7686196055        1.5101362651
  H         8.9146906300        2.5202514316        0.9273532302
  H         7.5234363517        1.6538653600        1.1903306452
  H         9.0120518111        0.8941448958        1.2893904028
  H         7.5963373882        2.1445002027        3.4109498934
  H         9.0940193146        3.0677809475        3.0634301271
  H         9.1488887356        1.3352039063        3.4478979916
 Pb        -0.3130930592        4.8708756660       -0.0701360452
 Br         2.5219286329        5.3460639732        0.0589817402
 Br        -0.9787404184        7.3239101864       -1.2545958719
 Br        -0.6970393836        5.9094083440        2.4586096345
  C         2.0444786437        7.3685580925        2.7797459388
  N         1.5483449608        7.8756275749        1.5051649076
  H         1.2357924555        8.8551472981        1.6851769885
  H         0.7966542661        7.3099291503        1.0615433408
  H         2.3162870381        7.9295397095        0.8231716828
  H         1.2481972137        7.3475948028        3.5242806707
  H         2.8038916388        8.0804615312        3.0848727528
  H         2.4835148337        6.3928360016        2.5910823208
 Pb         5.4093794782        4.8417003620       -0.0882638587
 Br         8.2888232519        4.3387084074       -0.1552692069
 Br         4.9684786738        7.3215904689        1.1374753234
 Br         6.1661814091        3.8672496718        2.4264413587
  C         7.8283247339        7.2625341378        2.9195545703
  N         8.0473382830        7.1370817577        1.4552667966
  H         7.7702885102        8.0041207080        0.9552922115
  H         7.4854536402        6.3561132717        1.0569033730
  H         9.0337262843        6.9424717678        1.2202553271
  H         7.3485569326        8.2294973585        3.1137330272
  H         8.7788508345        7.2228177473        3.4350977590
  H         7.2008183108        6.4320865787        3.2602325946
 Pb        -0.3091678796       -0.2457014397        4.9027134182
 Br         2.5406469114        0.0589973226        4.5320839125
 Br         0.0789690855        2.2599805476        3.6989393629
 Br         0.3367004004        0.7677793354        7.3972118472
  C         2.8877557196        2.4128658866        7.9401188567
  N         2.6853494563        2.6645276102        6.4919135907
  H         2.4611958541        3.6566828740        6.2961220835
  H         1.8965214258        2.0995890241        6.1083597623
  H         3.5427565084        2.4289310244        5.9607895532
  H         1.9284899210        2.4184703440        8.4586343378
  H         3.5027746169        3.1942433053        8.3419580037
  H         3.3747812372        1.4489838095        8.0507613153
 Pb         5.3742247644       -0.2131036164        4.9957539646
 Br         8.2300236868       -0.4905462163        5.3391026033
 Br         5.9416020574        2.2905383256        6.1023039911
 Br         4.9831271302       -1.3076602348        7.5064914633
  C         8.7286534132        2.0779787915        7.7320549880
  N         9.1854711142        2.1836756447        6.3321811489
  H         8.8840489620        3.0947810265        5.9403248577
  H         8.7293386710        1.4351213410        5.7797832347
  H        10.1991099416        2.0880415482        6.1600293687
  H         8.1321657781        2.9701640283        7.9440935581
  H         9.5345600499        2.0219744183        8.4529811814
  H         8.1082745976        1.1753002371        7.8015854074
 Pb        -0.2726917865        4.7562440616        4.9213003658
 Br         2.5334393481        4.8448650241        4.3764729211
 Br        -0.6664932364        7.2622196519        6.1124912432
 Br         0.0694798110        3.7366957215        7.4780557782
  C         2.0393883698        7.6704705895        7.9027961208
  N         2.3092407301        7.5660206099        6.4394791922
  H         2.0944494429        8.4439764651        5.9438831663
  H         1.7489907973        6.8042382706        6.0155285217
  H         3.3113181678        7.3566746562        6.2442890079
  H         1.3286824496        8.4601083416        8.0795300643
  H         2.9459608809        7.9096555244        8.4503957278
  H         1.6397989826        6.7135691306        8.2394155219
 Pb         5.3445187279        4.7807034298        4.9452809835
 Br         8.2427252252        4.7866491466        5.1553385391
 Br         4.8480112883        7.2899567529        3.8398818523
 Br         4.4845034103        5.7397623424        7.4565739967
  C         7.4973708729        6.1428813585        7.7536428476
  N         7.3870026416        7.1072029695        6.6412443465
  H         7.5524031565        8.0747501691        6.9568659271
  H         6.4724008984        7.0862358219        6.1374944037
  H         8.0863516333        6.8915882657        5.9137794046
  H         7.0680670224        6.6254868622        8.6266246727
  H         8.5550735483        5.9037174205        7.8894466515
  H         6.9708810523        5.2256329356        7.4886330290
      96
 i =      105, E =      -806.1673760869
 Pb        -0.3677374491       -0.1283912581       -0.1537873380
 Br         2.5599180434        0.2340872792        0.2804046176
 Br         0.2612361908        2.3668893667        0.9958375560
 Br        -1.0890211250       -1.1586411637        2.3606039231
  C         3.2086868148        2.2003189287        2.8394502415
  N         3.4161357228        3.0325491168        1.6136107682
  H         3.8051325319        3.9776344317        1.9020499584
  H         2.5062174680        3.2363490697        1.1028797292
  H         4.0492636851        2.5505524444        0.9140723087
  H         2.2630425113        2.5698936363        3.2625477137
  H         4.0172267318        2.3511605660        3.5435599998
  H         3.1077776914        1.1544469758        2.5098499804
 Pb         5.3973626544       -0.1737817727       -0.0719941232
 Br         8.2140690914       -0.5005906700       -0.7307785329
 Br         5.8166761294        2.3195457989       -1.2680707347
 Br         5.8000396458        0.8966986520        2.4546361461
  C         8.6045732524        2.1245284426        2.9592355592
  N         8.5182867055        1.7723860699        1.5081593141
  H         8.9680037228        2.5125392914        0.9350848346
  H         7.5425599638        1.6855106312        1.1727121564
  H         9.0105754552        0.8899078405        1.2949952076
  H         7.6140773436        2.1469720509        3.4043021212
  H         9.1176217352        3.0744935086        3.0647826395
  H         9.1688597970        1.3479891049        3.4639685841
 Pb        -0.3161964161        4.8761897238       -0.0824204160
 Br         2.5294335587        5.3412013361        0.0404913466
 Br        -0.9847126630        7.3272789297       -1.2756110779
 Br        -0.7511109505        5.9039398237        2.4378649356
  C         2.0111818479        7.3348974915        2.7761047141
  N         1.5468268491        7.8665299091        1.5022740923
  H         1.2633694026        8.8544960174        1.6772981379
  H         0.7782998839        7.3275294051        1.0492155740
  H         2.3261634996        7.9050278919        0.8289242641
  H         1.2076811204        7.3089658636        3.5166244094
  H         2.7721577693        8.0242282583        3.1181711882
  H         2.4227817051        6.3445394639        2.5738823827
 Pb         5.4171678859        4.8352017352       -0.0956259190
 Br         8.2960587739        4.3433734328       -0.1595754421
 Br         4.9659053993        7.3166249292        1.1338744788
 Br         6.2046233375        3.8522040187        2.4047734712
  C         7.8135079152        7.2871330683        2.9099022153
  N         8.0376268894        7.1395918760        1.4356796033
  H         7.7674719759        7.9994089521        0.9371826453
  H         7.4509015651        6.3775292590        1.0447284566
  H         9.0266714682        6.9287111357        1.1993293915
  H         7.3212409469        8.2389853528        3.0922428907
  H         8.7664727782        7.2590068281        3.4327872330
  H         7.2051201689        6.4550617487        3.2558387114
 Pb        -0.3211484047       -0.2616149375        4.8694793176
 Br         2.5254733628        0.0266568621        4.4923296140
 Br         0.0980975107        2.2471291293        3.6650590355
 Br         0.3443399454        0.7695660581        7.3564884868
  C         2.9001513281        2.3669321910        7.9178767516
  N         2.6988054731        2.6502985383        6.4730308410
  H         2.4849993795        3.6458667025        6.2741872024
  H         1.9016873299        2.0959199645        6.0905226131
  H         3.5458176445        2.4032396789        5.9319547190
  H         1.9406627356        2.3307541969        8.4382093937
  H         3.4955065746        3.1578302590        8.3428146780
  H         3.4160020073        1.4134343044        7.9927540373
 Pb         5.3646902284       -0.2205596871        4.9550019327
 Br         8.2244551632       -0.4741389333        5.3088969644
 Br         5.9523104025        2.2744305263        6.0800916202
 Br         4.9714619221       -1.3319850154        7.4685072392
  C         8.7663209131        2.1222438463        7.7157845185
  N         9.2163730522        2.1846944922        6.3072501718
  H         8.9046492081        3.0784376063        5.8883807505
  H         8.7700542615        1.4060423599        5.7781517816
  H        10.2344303711        2.0988042194        6.1461061148
  H         8.1838936842        3.0205782175        7.9056699510
  H         9.5711594907        2.0711839637        8.4400078301
  H         8.1396313585        1.2200827163        7.8104915646
 Pb        -0.2736554779        4.7398567192        4.8885918325
 Br         2.5312343720        4.8047974307        4.3379607596
 Br        -0.7001421137        7.2414055566        6.0770128405
 Br         0.1310055465        3.7316246406        7.4422439296
  C         2.0216644540        7.6836645149        7.8899070307
  N         2.3080850913        7.5592415081        6.4270261397
  H         2.0558954070        8.4301815326        5.9138453631
  H         1.7494641352        6.7992139096        6.0112080726
  H         3.3027999918        7.3714124967        6.2036168364
  H         1.3099477938        8.4784610044        8.0650066642
  H         2.9365336822        7.9218134065        8.4376976417
  H         1.6302529795        6.7275092306        8.2283659693
 Pb         5.3412568284        4.7567264677        4.9167246049
 Br         8.2441621165        4.7774953327        5.1512612919
 Br         4.8338507930        7.2672167561        3.8085418378
 Br         4.4584457082        5.7275677457        7.4243448721
  C         7.4935177479        6.1622932198        7.7241084566
  N         7.3736917711        7.1157000623        6.5993614969
  H         7.5454932932        8.0902746605        6.8855448991
  H         6.4577213075        7.0616994775        6.0935939885
  H         8.0678955330        6.8810041389        5.8724747549
  H         7.0703756527        6.6493224838        8.5984971203
  H         8.5461370561        5.9261588986        7.8713162917
  H         6.9697608065        5.2395492581        7.4540684425
      96
 i =      106, E =      -806.1703657539
 Pb        -0.3784058761       -0.1211333175       -0.1639515142
 Br         2.5474263802        0.2400203300        0.2864938840
 Br         0.2317438297        2.3756818144        1.0070290060
 Br        -1.0841517492       -1.1638424020        2.3455286402
  C         3.2064089729        2.2154198923        2.8416782080
  N         3.4231729537        3.0352398393        1.6230072319
  H         3.7776545585        3.9681595150        1.8801638363
  H         2.5297328366        3.2033633897        1.1250041434
  H         4.0534725920        2.5638934966        0.9468382808
  H         2.2726336013        2.5620266033        3.2884594957
  H         4.0251847479        2.3507749998        3.5461202347
  H         3.1236087928        1.1739977467        2.5281051823
 Pb         5.4005335502       -0.1653625454       -0.0787355316
 Br         8.2113607259       -0.5150879144       -0.7454464208
 Br         5.8091978752        2.3256801577       -1.2743192816
 Br         5.8008910500        0.9036304827        2.4483968170
  C         8.5927634121        2.1271799908        2.9662859559
  N         8.5077559267        1.7737890426        1.5140483135
  H         8.9524621217        2.5163617941        0.9336557260
  H         7.5365206359        1.6783130373        1.1747602630
  H         9.0040223676        0.8985634676        1.2976292221
  H         7.6122752976        2.1668850921        3.4118620303
  H         9.1041890013        3.0774923126        3.0692265006
  H         9.1498672450        1.3483996523        3.4671152531
 Pb        -0.3194325754        4.8868035528       -0.0877148639
 Br         2.5231140019        5.3315702345        0.0302060803
 Br        -0.9695923361        7.3419356454       -1.2956171371
 Br        -0.7498792901        5.9174753867        2.4289116969
  C         1.9999672721        7.3407425378        2.7749126306
  N         1.5376818999        7.8636876812        1.4939348204
  H         1.2547536594        8.8460409929        1.6596936869
  H         0.7807124416        7.3064885967        1.0390134680
  H         2.3278300667        7.9043802901        0.8244850594
  H         1.1968095625        7.3357286959        3.5061497085
  H         2.7660917498        8.0306470821        3.1154908042
  H         2.3979333909        6.3374168189        2.6035746762
 Pb         5.4062667856        4.8413193121       -0.1005231629
 Br         8.2930507953        4.3609997303       -0.1579068670
 Br         4.9771062524        7.3308208704        1.1265493312
 Br         6.2009887824        3.8512561960        2.3974168090
  C         7.8196728738        7.2999495404        2.9177290144
  N         8.0344151740        7.1442176711        1.4341847526
  H         7.7728769810        8.0038579337        0.9238791755
  H         7.4397592944        6.3971568725        1.0447317996
  H         9.0174264935        6.9262319121        1.1794785906
  H         7.3157650947        8.2331162983        3.0957401306
  H         8.7821493782        7.2712042425        3.4341317956
  H         7.2327568074        6.4766790791        3.2477128337
 Pb        -0.3162029542       -0.2556644359        4.8493216365
 Br         2.5273314705        0.0194860307        4.4987849429
 Br         0.1010277056        2.2590822790        3.6447724292
 Br         0.3451058098        0.8004176030        7.3370382334
  C         2.8969501689        2.3681818952        7.9191677562
  N         2.6978166207        2.6571923621        6.4753957188
  H         2.4906970628        3.6482946126        6.2554752322
  H         1.9054148646        2.1004889826        6.0957639335
  H         3.5457535046        2.4091992440        5.9359143774
  H         1.9365350377        2.3520091984        8.4248299779
  H         3.4866691003        3.1835301976        8.3444190213
  H         3.4003601790        1.4167449966        7.9912302247
 Pb         5.3650678145       -0.2267665204        4.9482978667
 Br         8.2320605487       -0.4526539187        5.2799688834
 Br         5.9419890494        2.2762536502        6.0685404540
 Br         4.9666080965       -1.3355840373        7.4633191901
  C         8.7668539799        2.1263363465        7.7146839040
  N         9.2225681384        2.1919041986        6.3043875744
  H         8.9148325392        3.0885997341        5.8856054233
  H         8.7692754600        1.4256814022        5.7752234595
  H        10.2420887266        2.1084220201        6.1598372166
  H         8.1876309198        3.0214037666        7.9100779024
  H         9.5774327556        2.0671557743        8.4355999377
  H         8.1448694309        1.2338457651        7.8043665159
 Pb        -0.2779948215        4.7557460069        4.8778696322
 Br         2.5383339767        4.7977163596        4.3280622890
 Br        -0.7027993861        7.2586975567        6.0682312831
 Br         0.1306097966        3.7394320780        7.4298684991
  C         2.0371527528        7.6711563456        7.8664506284
  N         2.3103364455        7.5558010379        6.4067752471
  H         2.0602393813        8.4275393850        5.9082654037
  H         1.7458542645        6.7820625168        5.9996940514
  H         3.3029448777        7.3563008517        6.1849176047
  H         1.3329967863        8.4663151115        8.0488876239
  H         2.9511016964        7.8923791564        8.4258183561
  H         1.6165920492        6.7207403780        8.1969290507
 Pb         5.3627826809        4.7598590564        4.9120231727
 Br         8.2534845539        4.7867946667        5.1531800748
 Br         4.8487565806        7.2729826983        3.7819020635
 Br         4.4849361182        5.7405622028        7.4130392389
  C         7.5039106059        6.1967591179        7.7093837862
  N         7.3932682548        7.1364413132        6.5743413704
  H         7.5707081818        8.1155655365        6.8660401686
  H         6.4718527564        7.0902374050        6.0782376102
  H         8.1009803477        6.8895100778        5.8668282443
  H         7.0898738507        6.6867885493        8.5922877100
  H         8.5537214709        5.9531975783        7.8624701591
  H         6.9861472318        5.2740037704        7.4536075705
      96
 i =      107, E =      -806.1675900721
 Pb        -0.3718232362       -0.1163242593       -0.1694800009
 Br         2.5595488174        0.2526986444        0.2956052973
 Br         0.2286423411        2.3866268240        0.9970601910
 Br        -1.0887498756       -1.1539894264        2.3356713089
  C         3.2270992442        2.2051039432        2.8514075626
  N         3.4062076218        3.0722642287        1.6597774319
  H         3.8182505612        3.9929069789        1.9418927767
  H         2.4842155869        3.2893146663        1.2030032171
  H         4.0095756503        2.6130214313        0.9345143351
  H         2.2900854355        2.5047235261        3.3383315561
  H         4.0381110916        2.3385431186        3.5614625029
  H         3.1878378172        1.1730653284        2.4951718711
 Pb         5.4141974634       -0.1616736670       -0.0844677279
 Br         8.2209750371       -0.5182450084       -0.7655900294
 Br         5.8296484618        2.3337413985       -1.2715586329
 Br         5.8264733860        0.8821246454        2.4432286091
  C         8.5973056411        2.1328447557        2.9691366835
  N         8.5229394456        1.7846579855        1.5144632127
  H         8.9646788833        2.5192324981        0.9426325278
  H         7.5463615316        1.7023120602        1.1794507042
  H         9.0039638608        0.8967400239        1.2983845087
  H         7.6168603425        2.1669142628        3.4201800185
  H         9.0922328132        3.0959222474        3.0749348454
  H         9.1671947779        1.3589941466        3.4501305464
 Pb        -0.3253617119        4.9043403191       -0.0950315148
 Br         2.5172406077        5.3342392661        0.0216092789
 Br        -0.9634509083        7.3637085138       -1.2830188041
 Br        -0.7628466463        5.9214755007        2.4247402608
  C         1.9748217170        7.3306050240        2.7752188954
  N         1.5299942334        7.8757677030        1.4882057825
  H         1.2523087581        8.8647816751        1.6637135837
  H         0.7755881886        7.3253765801        1.0204875469
  H         2.3337918633        7.9099045843        0.8287456645
  H         1.1718298063        7.3322787362        3.5023741076
  H         2.7580633081        8.0067161728        3.1188816809
  H         2.3674460987        6.3239666972        2.6115043168
 Pb         5.3977463853        4.8522433923       -0.1060945434
 Br         8.2879374535        4.3884296469       -0.1634277488
 Br         4.9575079172        7.3486687131        1.1059440343
 Br         6.2173529083        3.8701571911        2.3868643172
  C         7.8111380916        7.3183806745        2.9010697498
  N         8.0001877667        7.1741288519        1.4272186030
  H         7.7578139815        8.0403882451        0.9102499201
  H         7.4096157074        6.4120969661        1.0384143788
  H         8.9758847206        6.9366913052        1.1690786829
  H         7.2997765244        8.2516720843        3.0753132312
  H         8.7703539432        7.3079512534        3.4148637291
  H         7.2084390366        6.4884953296        3.2493395929
 Pb        -0.3132740131       -0.2541378841        4.8350091343
 Br         2.5321659099       -0.0007831458        4.4742913940
 Br         0.1093950111        2.2628119162        3.6518139212
 Br         0.3493583843        0.7909652526        7.3208120121
  C         2.9093654730        2.3552065246        7.9058711605
  N         2.7087669452        2.6497286522        6.4635929763
  H         2.5165737629        3.6404703305        6.2616720662
  H         1.9080489443        2.1074685349        6.0886774968
  H         3.5593140305        2.4003076591        5.9266423743
  H         1.9439909696        2.3260205366        8.4013241567
  H         3.4881552496        3.1614676876        8.3439049805
  H         3.4208604352        1.4048443948        7.9770609585
 Pb         5.3654487509       -0.2405353757        4.9367654855
 Br         8.2345207823       -0.4393665965        5.2731159547
 Br         5.9398817404        2.2713784811        6.0589899717
 Br         4.9567468490       -1.3255848582        7.4517415105
  C         8.7847942872        2.1516886801        7.7045495927
  N         9.2445058975        2.2019978283        6.2974341016
  H         8.9278164222        3.0893204647        5.8631056446
  H         8.7942543320        1.4286553937        5.7810742210
  H        10.2623312869        2.1321187456        6.1548262712
  H         8.2030320357        3.0527431547        7.8903694390
  H         9.5973369579        2.0945936828        8.4249649431
  H         8.1609900119        1.2665281815        7.8041438357
 Pb        -0.2688777639        4.7657888371        4.8713091360
 Br         2.5476349350        4.7852781773        4.3161889169
 Br        -0.7151765697        7.2778850856        6.0442774117
 Br         0.1415019782        3.7767226424        7.4200206837
  C         2.0335223107        7.6829154441        7.8612690455
  N         2.2858252479        7.5595921053        6.3991289427
  H         2.0411198594        8.4276947337        5.8979523995
  H         1.7260135329        6.7865176879        5.9993469597
  H         3.2840298458        7.3680980604        6.1903790294
  H         1.3317877121        8.4925829993        8.0259344770
  H         2.9507056317        7.9083159709        8.4029656013
  H         1.6004193294        6.7486483105        8.1752048809
 Pb         5.3697507592        4.7627117838        4.8964653601
 Br         8.2600381460        4.7989214411        5.1573204507
 Br         4.8557925729        7.2767140759        3.7729448918
 Br         4.4832330209        5.7360528336        7.3946474675
  C         7.4980663694        6.2197900524        7.6967014425
  N         7.3981815834        7.1480466539        6.5502461016
  H         7.5657860509        8.1354424411        6.8368853181
  H         6.4744698185        7.1246979993        6.0580944491
  H         8.1119595879        6.8933996542        5.8483723384
  H         7.0821461881        6.7287321111        8.5672995322
  H         8.5479795449        5.9734813681        7.8438912371
  H         6.9769048918        5.2990113841        7.4595251243
      96
 i =      108, E =      -806.1772643782
 Pb        -0.3612128103       -0.1088304272       -0.1807076559
 Br         2.5698814710        0.2580548614        0.2909518737
 Br         0.2233356968        2.3902006707        0.9825727174
 Br        -1.1185407098       -1.1605999743        2.3196696006
  C         3.2595762264        2.1780728780        2.8765402170
  N         3.3940704909        3.0886797878        1.7171729630
  H         3.8508774276        3.9942745858        2.0036648235
  H         2.4724030736        3.3297280833        1.2950218715
  H         3.9707990929        2.6603718005        0.9589103969
  H         2.3092266993        2.4302182784        3.3784257531
  H         4.0611280770        2.3222422810        3.5878791550
  H         3.2469761755        1.1612525383        2.4689834783
 Pb         5.4202842435       -0.1624277915       -0.0912513540
 Br         8.2275449352       -0.5192559456       -0.7905322323
 Br         5.8505768221        2.3291527544       -1.2719341732
 Br         5.8505449638        0.8795979836        2.4339437920
  C         8.6089908282        2.1294674992        2.9697244541
  N         8.5316866865        1.7802952258        1.5119382859
  H         8.9985197815        2.5039494498        0.9285957287
  H         7.5534546970        1.7085382370        1.1764786130
  H         9.0002892800        0.8868947976        1.3021130835
  H         7.6184191195        2.1462191821        3.4241492371
  H         9.0852316853        3.1026782102        3.0796676871
  H         9.1958739865        1.3634256796        3.4437495456
 Pb        -0.3245574760        4.9049235283       -0.1021190205
 Br         2.5194938092        5.3127180942        0.0199375010
 Br        -0.9526397813        7.3649375803       -1.2923185552
 Br        -0.7890935067        5.9276392940        2.4089757188
  C         1.9396438027        7.3116392370        2.7715741359
  N         1.5085191081        7.8688405582        1.4762076129
  H         1.2285408844        8.8552495720        1.6635352502
  H         0.7567506167        7.3294350543        1.0022763482
  H         2.3136624668        7.8900020670        0.8305389957
  H         1.1335612388        7.3045643377        3.5041646358
  H         2.7334504088        7.9623311525        3.1261928905
  H         2.3183011569        6.3061062774        2.6116570528
 Pb         5.4018803994        4.8462094093       -0.1140250047
 Br         8.2880403250        4.4060120652       -0.1737666047
 Br         4.9363055150        7.3399720369        1.0968989395
 Br         6.2411890513        3.8480037047        2.3712639697
  C         7.7822206544        7.3129307513        2.8875610812
  N         7.9764929438        7.1616646678        1.4123102391
  H         7.7453656609        8.0296263280        0.9030547344
  H         7.3767534912        6.4152684286        1.0331481140
  H         8.9520277030        6.9130302967        1.1613072518
  H         7.2718091958        8.2514229760        3.0662157771
  H         8.7441273855        7.3150888948        3.3962469329
  H         7.1930216389        6.4801009606        3.2476734772
 Pb        -0.3195236901       -0.2456613993        4.8134952809
 Br         2.5298323469       -0.0250676096        4.4405089760
 Br         0.1117390685        2.2666906081        3.6322595083
 Br         0.3572166334        0.7970191895        7.2942974637
  C         2.9215681296        2.3469918884        7.8907016381
  N         2.7274360581        2.6317768241        6.4422096341
  H         2.5358657043        3.6215327360        6.2566649603
  H         1.9160882363        2.1031588055        6.0780843777
  H         3.5772224386        2.3789214483        5.9074313918
  H         1.9523423506        2.2923048685        8.3840724402
  H         3.4913227707        3.1308459995        8.3425404234
  H         3.4452441637        1.3980394184        7.9647497934
 Pb         5.3568702987       -0.2492614968        4.9189842623
 Br         8.2290739830       -0.4258643821        5.2622405806
 Br         5.9387973879        2.2619021676        6.0589987861
 Br         4.9360507320       -1.3346297139        7.4263169633
  C         8.8178831546        2.1777071231        7.6794378481
  N         9.2721282577        2.2159319725        6.2770865005
  H         8.9573984937        3.0915511666        5.8365494453
  H         8.8385697299        1.4155648510        5.7648799516
  H        10.2898500905        2.1513218675        6.1459305565
  H         8.2371086461        3.0725305771        7.8584826198
  H         9.6231216562        2.1204414114        8.4133646522
  H         8.1664054969        1.2997078085        7.8020139294
 Pb        -0.2616156960        4.7636185540        4.8515723779
 Br         2.5560276432        4.7630971455        4.3001704493
 Br        -0.7354085916        7.2777523473        6.0177591282
 Br         0.1671335586        3.7693673343        7.3961483111
  C         2.0192608341        7.6841834401        7.8376152457
  N         2.2717316311        7.5484560804        6.3699532291
  H         2.0097202341        8.4135885469        5.8696543985
  H         1.7171516164        6.7647650504        5.9806902707
  H         3.2705304845        7.3647174652        6.1696373208
  H         1.3381221641        8.5004860319        7.9998693793
  H         2.9433979921        7.8910649234        8.3741518074
  H         1.5653719912        6.7627416918        8.1664923122
 Pb         5.3727044451        4.7492185577        4.8725501522
 Br         8.2665765777        4.7943178174        5.1540367002
 Br         4.8452798597        7.2592488537        3.7497827943
 Br         4.4719542470        5.7371296076        7.3646755815
  C         7.5052964164        6.2156061762        7.6787274444
  N         7.3974979765        7.1510977894        6.5330815338
  H         7.5666657495        8.1387557486        6.8048446709
  H         6.4838378607        7.1444246202        6.0372553287
  H         8.1011677902        6.8894919830        5.8176995845
  H         7.0756958314        6.7323524548        8.5311860277
  H         8.5497295613        5.9995949663        7.8255814905
  H         6.9767769427        5.2907137437        7.4450900431
      96
 i =      109, E =      -806.1804944354
 Pb        -0.3596781766       -0.0968429436       -0.1956254610
 Br         2.5759077371        0.2566118370        0.2912491194
 Br         0.2266875962        2.4012888380        0.9664616169
 Br        -1.1460024892       -1.1504349805        2.2860030306
  C         3.3162474572        2.1478933409        2.9103561150
  N         3.3844464129        3.1437208549        1.8018070820
  H         3.8804020371        4.0205281046        2.1035434194
  H         2.4367261792        3.4472623180        1.4505633368
  H         3.8954379334        2.7335217066        0.9716190296
  H         2.3411969075        2.3065228692        3.4342725347
  H         4.1135891803        2.3082888836        3.6189588593
  H         3.3477763246        1.1499520855        2.4469730181
 Pb         5.4275067507       -0.1653378898       -0.1164459462
 Br         8.2365895534       -0.4980915743       -0.8180368428
 Br         5.8796333288        2.3284456593       -1.2775953549
 Br         5.8812664505        0.8777884623        2.4022706390
  C         8.6272424712        2.1358572258        2.9594499416
  N         8.5522099726        1.7917537332        1.5053425689
  H         9.0374616267        2.4985793187        0.9271743948
  H         7.5758682516        1.7300481814        1.1652562366
  H         9.0008000092        0.8773330139        1.3075767701
  H         7.6359833917        2.1314493669        3.4221075818
  H         9.0824751714        3.1184608303        3.0770416620
  H         9.2210714931        1.3794450197        3.4377734554
 Pb        -0.3273450451        4.9190553661       -0.1143739195
 Br         2.5165844844        5.2955050712        0.0079620663
 Br        -0.9501136558        7.3814003691       -1.3084082772
 Br        -0.8420711459        5.9323197542        2.3829795091
  C         1.8788881039        7.2802146594        2.7733282491
  N         1.5004432436        7.8624140626        1.4758345158
  H         1.2104928875        8.8495599962        1.6518374357
  H         0.7497016593        7.3401646201        0.9872291775
  H         2.3070311871        7.8710105702        0.8367960694
  H         1.0705898549        7.2938888655        3.4966476824
  H         2.6934724731        7.9060389140        3.1396728944
  H         2.2261597343        6.2679696167        2.5958708457
 Pb         5.4061087621        4.8478546705       -0.1264114262
 Br         8.2896848391        4.4340385752       -0.1873538661
 Br         4.9003521228        7.3434499758        1.0772131672
 Br         6.2765227519        3.8300415616        2.3425425946
  C         7.7542046935        7.3306706323        2.8617813225
  N         7.9483669909        7.1727322710        1.3853105413
  H         7.7258318927        8.0428668969        0.8842475553
  H         7.3247595912        6.4328867121        1.0241579435
  H         8.9179612506        6.8909875618        1.1371134374
  H         7.2404242301        8.2693331717        3.0440005715
  H         8.7203465143        7.3535307122        3.3628377881
  H         7.1850196205        6.4945269453        3.2409473676
 Pb        -0.3281313379       -0.2458836848        4.7678149776
 Br         2.5210147180       -0.0752011143        4.3882448969
 Br         0.1295066933        2.2730899856        3.5936468489
 Br         0.3719882479        0.7969695199        7.2399023245
  C         2.9439239525        2.3105640017        7.8629420197
  N         2.7622715844        2.6153503003        6.4195250215
  H         2.5709476420        3.6091242747        6.2316317538
  H         1.9422651804        2.0979415440        6.0592868963
  H         3.5975772640        2.3450035084        5.8759676241
  H         1.9719868022        2.2358232472        8.3440180827
  H         3.4887776284        3.1163488165        8.3369475539
  H         3.4757030087        1.3672468498        7.9263832165
 Pb         5.3469097703       -0.2653603608        4.8733327879
 Br         8.2201688919       -0.4036068348        5.2264295816
 Br         5.9392576619        2.2454565860        6.0321734000
 Br         4.9089084544       -1.3533702854        7.3711614989
  C         8.8528278963        2.2178748784        7.6587348568
  N         9.3170006187        2.2229926496        6.2569002183
  H         8.9848959263        3.0859394416        5.7861389858
  H         8.9011273764        1.4138684158        5.7514300625
  H        10.3313774260        2.1839817173        6.1316716019
  H         8.2882848684        3.1416058072        7.8175096397
  H         9.6614616743        2.1713923985        8.3830405014
  H         8.1979400514        1.3548319031        7.7954084484
 Pb        -0.2648041329        4.7700632592        4.8108195797
 Br         2.5582637030        4.7429859017        4.2634653407
 Br        -0.7679964557        7.2860761277        5.9694752490
 Br         0.2208057903        3.7800879522        7.3493859171
  C         1.9973567659        7.6841035204        7.8001885133
  N         2.2598476007        7.5339055676        6.3346082848
  H         1.9720123135        8.3935546194        5.8146487038
  H         1.7133573322        6.7422388288        5.9543163795
  H         3.2475895144        7.3654616253        6.1193324189
  H         1.3461017195        8.5352083794        7.9572745377
  H         2.9292890222        7.8730362505        8.3276991610
  H         1.5319754677        6.7779564097        8.1475264518
 Pb         5.3763507306        4.7302170605        4.8349673081
 Br         8.2697486745        4.7903788563        5.1394636800
 Br         4.8297821843        7.2424009614        3.7012946422
 Br         4.4557542920        5.7304135031        7.3117937020
  C         7.4984005126        6.2491096828        7.6398679293
  N         7.3923358803        7.1710297763        6.4862523177
  H         7.5794832554        8.1610209080        6.7450793538
  H         6.4926462954        7.1577281875        5.9872359410
  H         8.0939111153        6.8949051051        5.7754464174
  H         7.0654960141        6.7706645248        8.4870164315
  H         8.5529574037        6.0307177712        7.7886511444
  H         6.9774409774        5.3188238194        7.4177546239
      96
 i =      110, E =      -806.1828828895
 Pb        -0.3591304992       -0.0916374812       -0.2018698080
 Br         2.5776088255        0.2435685083        0.2771553240
 Br         0.2314959093        2.4061142389        0.9630722385
 Br        -1.1526291239       -1.1325797912        2.2768908740
  C         3.3267701395        2.1550171369        2.9368530646
  N         3.3836209752        3.1451089872        1.8505497643
  H         3.8420474836        4.0232025601        2.1257814898
  H         2.4475263519        3.4077135888        1.5160030035
  H         3.9012956345        2.7643481027        1.0470993491
  H         2.3486112590        2.2823720345        3.4279102286
  H         4.1197982180        2.3243495462        3.6536977369
  H         3.3623998254        1.1789403539        2.4771141580
 Pb         5.4294953502       -0.1647457166       -0.1406208796
 Br         8.2471932578       -0.4785657508       -0.8216673238
 Br         5.9035451391        2.3304375084       -1.2814259198
 Br         5.8915704031        0.8658056580        2.3832541322
  C         8.6473922675        2.1483939747        2.9536343442
  N         8.5679707101        1.8063338812        1.4975981492
  H         9.0580612310        2.5047660651        0.9244669273
  H         7.5935877979        1.7454295581        1.1525163970
  H         9.0203681380        0.9081229209        1.3025387853
  H         7.6557145511        2.1182765394        3.4247428026
  H         9.0886561253        3.1304014006        3.0762126098
  H         9.2553489303        1.3934937267        3.4233328901
 Pb        -0.3348900713        4.9235680048       -0.1200695354
 Br         2.5104540165        5.2705393138        0.0103321010
 Br        -0.9533019644        7.3882996667       -1.3124852713
 Br        -0.8600592484        5.9402840584        2.3779593592
  C         1.8514090868        7.2633188974        2.7862995252
  N         1.4949322737        7.8474952713        1.4848434109
  H         1.1970126846        8.8276362335        1.6431856924
  H         0.7495628950        7.3215872384        0.9960717881
  H         2.3039666599        7.8552384310        0.8485034812
  H         1.0435854691        7.2965578746        3.5055756257
  H         2.6749792698        7.8736357262        3.1582390619
  H         2.1743492764        6.2510675476        2.5931882816
 Pb         5.4024677901        4.8437554310       -0.1301211939
 Br         8.2885731664        4.4545475604       -0.1956750762
 Br         4.8719879338        7.3453310475        1.0461797734
 Br         6.2776287883        3.8239843280        2.3346573281
  C         7.7592127524        7.3250212379        2.8569892909
  N         7.9437166279        7.1746415931        1.3828680658
  H         7.7353800122        8.0522050439        0.8734389538
  H         7.3193106964        6.4339404604        1.0171179103
  H         8.9064976937        6.8734350812        1.1411895505
  H         7.2317654087        8.2554112280        3.0335571659
  H         8.7250212904        7.3647982976        3.3524693914
  H         7.1822292676        6.4904460929        3.2392825142
 Pb        -0.3314226310       -0.2371319390        4.7589591788
 Br         2.5213073914       -0.1083794470        4.3817812655
 Br         0.1433376206        2.2867994253        3.5954182617
 Br         0.3837220859        0.8003464238        7.2336990832
  C         2.9615800225        2.3030324678        7.8704190454
  N         2.7846820232        2.6025155112        6.4283319111
  H         2.6003617352        3.5977145072        6.2255435634
  H         1.9637972072        2.0826707961        6.0727059786
  H         3.6092881420        2.3150260155        5.8777380608
  H         1.9850368194        2.2287377848        8.3389732293
  H         3.5018499746        3.1159775628        8.3455445461
  H         3.4963055708        1.3600731349        7.9374380099
 Pb         5.3524892438       -0.2850868091        4.8461448613
 Br         8.2227491403       -0.3923711722        5.2012623559
 Br         5.9388588699        2.2227903573        6.0199565569
 Br         4.9093381474       -1.3562563247        7.3527307845
  C         8.8733022006        2.2395005701        7.6663307169
  N         9.3406815636        2.2222581254        6.2572315082
  H         9.0084355743        3.0862221534        5.7952297773
  H         8.9261290654        1.4281587580        5.7491879817
  H        10.3634134712        2.2055571168        6.1552209015
  H         8.3178507430        3.1595708008        7.8283708082
  H         9.6890410395        2.1945472313        8.3871200463
  H         8.2110044296        1.3907731306        7.8155176658
 Pb        -0.2694054547        4.7851921516        4.8091824617
 Br         2.5562579364        4.7528121229        4.2801591707
 Br        -0.7775154813        7.2973520633        5.9617725634
 Br         0.2330568211        3.7983730743        7.3459031096
  C         1.9942104688        7.6591262185        7.7985332141
  N         2.2571971137        7.4948382879        6.3293811358
  H         1.9725565677        8.3519593206        5.8061708182
  H         1.7150013143        6.7191554851        5.9453199814
  H         3.2477964156        7.3444597993        6.1116824077
  H         1.3638144887        8.5337135575        7.9555199739
  H         2.9306691211        7.8239646041        8.3212439807
  H         1.5137421043        6.7662230350        8.1528210710
 Pb         5.3804224514        4.7118677798        4.8290860205
 Br         8.2736708174        4.7851955079        5.1384097839
 Br         4.8325392972        7.2190223331        3.6791333765
 Br         4.4649463631        5.7152610009        7.2989352292
  C         7.4917953334        6.2689823274        7.6374475289
  N         7.3955777545        7.1789854099        6.4816544501
  H         7.6051843687        8.1613569660        6.7578000308
  H         6.5022906680        7.1747905618        5.9772396469
  H         8.1078001337        6.9012475166        5.7883019563
  H         7.0549030945        6.7829699569        8.4919873051
  H         8.5552853960        6.0463672018        7.7972860753
  H         6.9858727434        5.3343242626        7.4185924892
      96
 i =      111, E =      -806.1861704499
 Pb        -0.3678139802       -0.0803264784       -0.2162212044
 Br         2.5764565782        0.2362852440        0.3032413636
 Br         0.2516311402        2.4073877871        0.9635444064
 Br        -1.1787482330       -1.1288094469        2.2536432148
  C         3.3700554686        2.1450050472        2.9638408860
  N         3.3850945145        3.1866030073        1.9095704188
  H         3.8806442613        4.0452963502        2.2118008510
  H         2.4096340208        3.4921493779        1.6493111363
  H         3.8506516468        2.8258652157        1.0315713650
  H         2.3811689859        2.1983582262        3.4619597589
  H         4.1684027526        2.3103309902        3.6889731321
  H         3.4682912856        1.1825542627        2.4699771411
 Pb         5.4361582006       -0.1657966096       -0.1605341772
 Br         8.2608573833       -0.4545664692       -0.8590560284
 Br         5.9367775576        2.3290821678       -1.2951691654
 Br         5.9367798306        0.8610663967        2.3550258181
  C         8.6664560875        2.1511834116        2.9524044354
  N         8.5959789737        1.8125889448        1.4980752905
  H         9.1109020350        2.4989486899        0.9188105978
  H         7.6274736488        1.7618964357        1.1388512378
  H         9.0275637106        0.8928536119        1.3079067754
  H         7.6771110123        2.1144394448        3.4168112255
  H         9.1020675099        3.1292492184        3.0701805360
  H         9.2706636226        1.3978756755        3.4200857463
 Pb        -0.3387540996        4.9140801463       -0.1233624811
 Br         2.5027399721        5.2486665117        0.0069426267
 Br        -0.9721139151        7.3778488458       -1.3289470156
 Br        -0.8976269633        5.9463908207        2.3700440730
  C         1.8070275430        7.2185939266        2.7817709426
  N         1.4733052739        7.8319237089        1.4859702228
  H         1.2088349535        8.8122513390        1.6467977472
  H         0.7370395664        7.3058859602        0.9630150282
  H         2.3127516276        7.8522992007        0.8714992341
  H         0.9928738798        7.2861468288        3.4945617101
  H         2.6430912175        7.7917267418        3.1776792055
  H         2.0830461909        6.1946399426        2.5731952144
 Pb         5.3910579670        4.8345791420       -0.1327954465
 Br         8.2900512377        4.4605937056       -0.1941433832
 Br         4.8276658986        7.3345962040        1.0332116482
 Br         6.2964946266        3.8205355197        2.3241344620
  C         7.7556729692        7.3311883851        2.8492107453
  N         7.9141365260        7.1721676176        1.3747844057
  H         7.7255450062        8.0536102074        0.8513517404
  H         7.2825279272        6.4403099495        1.0018608327
  H         8.8686077557        6.8582781017        1.1218875528
  H         7.2102937833        8.2488561869        3.0140377197
  H         8.7309592571        7.3905686485        3.3266589496
  H         7.1990431938        6.4963537179        3.2316306871
 Pb        -0.3269135546       -0.2426950998        4.7293343092
 Br         2.5235672909       -0.1398809735        4.3345934719
 Br         0.1707512663        2.2883626251        3.5699685595
 Br         0.4197918652        0.8011866713        7.1994959272
  C         2.9843937822        2.2721582521        7.8607139431
  N         2.8049063848        2.5735916409        6.4152479554
  H         2.6498894540        3.5751351022        6.2129360699
  H         1.9828497744        2.0597249053        6.0440909505
  H         3.6309800300        2.2809652099        5.8652938394
  H         1.9981575283        2.1756255584        8.3120905396
  H         3.5174256436        3.0747776384        8.3446096343
  H         3.5224878123        1.3362024206        7.9232490475
 Pb         5.3647290730       -0.2898944130        4.8141943427
 Br         8.2336366603       -0.3779762175        5.1948736444
 Br         5.9731524933        2.2120263947        5.9989399454
 Br         4.8787833515       -1.3543015929        7.3213965032
  C         8.9257598743        2.2741631768        7.6543557385
  N         9.3799802171        2.2248118674        6.2475648354
  H         9.0295675431        3.0747864979        5.7557808939
  H         8.9819341021        1.3967229481        5.7590167387
  H        10.4041143884        2.2261521798        6.1464439054
  H         8.3811591609        3.2028171183        7.8051162557
  H         9.7398604380        2.2306010162        8.3762660038
  H         8.2465169559        1.4379336200        7.8240837069
 Pb        -0.2753196140        4.7886344253        4.7963728435
 Br         2.5509496597        4.7396043424        4.2825826249
 Br        -0.7922033512        7.2882452728        5.9596312211
 Br         0.2709461966        3.8016300224        7.3261032329
  C         2.0046085932        7.6544025451        7.7673561467
  N         2.2250822239        7.4662658112        6.2996041576
  H         1.9541214407        8.3070660080        5.7864489634
  H         1.6979731783        6.6515724762        5.9283767496
  H         3.2360446224        7.3252121172        6.0934227857
  H         1.3853253978        8.5116253741        7.9299067343
  H         2.9360272396        7.8047763345        8.2985002556
  H         1.4993733774        6.7669819963        8.1573481227
 Pb         5.3878266777        4.6942318035        4.8156416156
 Br         8.2782941485        4.7747799442        5.1224846890
 Br         4.8219734195        7.1974626477        3.6439206977
 Br         4.4597599337        5.6878992809        7.2761854290
  C         7.4760837533        6.2813887171        7.6124660292
  N         7.3863480379        7.1724319184        6.4448993512
  H         7.6057916077        8.1528601702        6.7150885066
  H         6.4894498356        7.1670965198        5.9295502613
  H         8.1082021409        6.8849145260        5.7680593085
  H         7.0440749711        6.8028657539        8.4697717513
  H         8.5245735580        6.0633371436        7.7844856792
  H         6.9757678122        5.3463841965        7.3982319428
      96
 i =      112, E =      -806.1887926747
 Pb        -0.3657987648       -0.0798707486       -0.2211349478
 Br         2.5798198670        0.2321919463        0.3079867322
 Br         0.2703467468        2.3992556009        0.9631413575
 Br        -1.1789976069       -1.1283384952        2.2563645095
  C         3.3544531193        2.1556896442        2.9636437784
  N         3.3836436210        3.1773770459        1.9053808004
  H         3.8807169247        4.0516161036        2.2156213135
  H         2.4242640938        3.4401461291        1.6383886587
  H         3.8678940008        2.8248245747        1.0483529095
  H         2.3848824272        2.2243158910        3.4454455729
  H         4.1519744881        2.3160520070        3.6971621244
  H         3.4753929819        1.1922667469        2.4774456245
 Pb         5.4413490315       -0.1697347569       -0.1635932586
 Br         8.2666278549       -0.4490765510       -0.8642339362
 Br         5.9459054096        2.3235149538       -1.2988679154
 Br         5.9447944054        0.8513376157        2.3479463889
  C         8.6771001996        2.1454365141        2.9450687764
  N         8.6119519106        1.8157604220        1.4904331267
  H         9.1336228674        2.4997037799        0.9117048221
  H         7.6422519548        1.7658854468        1.1300843532
  H         9.0422044106        0.8874936892        1.3032154340
  H         7.6943741987        2.1157946136        3.4005118254
  H         9.1140062459        3.1298006757        3.0606420978
  H         9.2820179088        1.3902913465        3.4098481114
 Pb        -0.3374796252        4.8973998232       -0.1167302077
 Br         2.4994671334        5.2355150436        0.0246550620
 Br        -0.9817659301        7.3601030001       -1.3227226374
 Br        -0.8934924278        5.9290902020        2.3747024128
  C         1.8023696487        7.2012202335        2.7723949346
  N         1.4645994800        7.8320260171        1.4866310412
  H         1.2039577686        8.8145248684        1.6711777243
  H         0.7318194688        7.3005661536        0.9575446877
  H         2.3089143709        7.8535526837        0.8869974802
  H         0.9921595773        7.2807443134        3.4921913023
  H         2.6384427964        7.7650432341        3.1769005765
  H         2.0671579445        6.1769980428        2.5641560730
 Pb         5.3846367192        4.8232014520       -0.1273314867
 Br         8.2870278846        4.4505777054       -0.1888013823
 Br         4.8211742119        7.3190277247        1.0355582421
 Br         6.2875416178        3.8167819392        2.3343800916
  C         7.7483201804        7.3228888737        2.8473537492
  N         7.9159460332        7.1603080273        1.3734734999
  H         7.7321132226        8.0422245914        0.8685164566
  H         7.2827473548        6.4399103837        0.9988257264
  H         8.8744347214        6.8573097042        1.1311635544
  H         7.2052956929        8.2354624072        3.0203493384
  H         8.7249351441        7.3718942200        3.3262023727
  H         7.2127157280        6.4844060293        3.2287988661
 Pb        -0.3198777925       -0.2423959012        4.7344367691
 Br         2.5258674860       -0.1336788964        4.3242469081
 Br         0.1746106903        2.2886117369        3.5808894301
 Br         0.4224153220        0.7914042696        7.2046656871
  C         2.9931462995        2.2614620029        7.8588183301
  N         2.8096990717        2.5591668281        6.4130642462
  H         2.6667874780        3.5620568972        6.2144231022
  H         1.9849593849        2.0497138537        6.0379055863
  H         3.6444872703        2.2674850597        5.8733481317
  H         2.0160697653        2.1767924097        8.3149705709
  H         3.5293894548        3.0631732662        8.3380780405
  H         3.5209148241        1.3266029825        7.9317094253
 Pb         5.3695276169       -0.2861848478        4.8157349234
 Br         8.2416435749       -0.3841596253        5.2129183232
 Br         5.9958570967        2.2161430333        5.9973546294
 Br         4.8737929879       -1.3394092976        7.3187966906
  C         8.9392266404        2.2658736529        7.6551306734
  N         9.3840508624        2.2226701082        6.2560695412
  H         9.0305521150        3.0706334893        5.7544267002
  H         8.9905048073        1.3837861227        5.7732929945
  H        10.3949354591        2.2247445371        6.1338590432
  H         8.3964657117        3.2160594520        7.7957223584
  H         9.7539940465        2.2258452927        8.3744538698
  H         8.2659632833        1.4336211550        7.8270276428
 Pb        -0.2866009184        4.7855783906        4.8045398586
 Br         2.5433589701        4.7499647733        4.3176754783
 Br        -0.7966150863        7.2790673543        5.9785220873
 Br         0.2716900121        3.7902404964        7.3337728115
  C         2.0032262903        7.6332928923        7.7818309524
  N         2.2260278429        7.4633290226        6.3244851613
  H         1.9336498738        8.3021958614        5.7770760958
  H         1.7151122196        6.6249480578        5.9437084437
  H         3.2192591260        7.3095621765        6.1014612538
  H         1.3813821186        8.5033634668        7.9310945065
  H         2.9460717130        7.7992173015        8.2920525858
  H         1.5195154319        6.7507876660        8.1521914686
 Pb         5.3922382596        4.6955164718        4.8301281461
 Br         8.2761446592        4.7705290867        5.1136449425
 Br         4.8149976486        7.1912498485        3.6507724558
 Br         4.4616727184        5.6754044424        7.2917181100
  C         7.4617554524        6.2594954670        7.6196461917
  N         7.3773123616        7.1612292039        6.4573642069
  H         7.5811054959        8.1331979457        6.7282266380
  H         6.4747548626        7.1599231796        5.9370334450
  H         8.0941973617        6.8785684038        5.7700977160
  H         7.0137261078        6.7749806918        8.4626064272
  H         8.5123522367        6.0571806163        7.7919421808
  H         6.9686945832        5.3206882746        7.3891667166
      96
 i =      113, E =      -806.1928012522
 Pb        -0.3492379593       -0.0799056950       -0.2321734705
 Br         2.5922543842        0.2261872729        0.3051931199
 Br         0.2872613926        2.3893072781        0.9564256367
 Br        -1.1874367360       -1.1185256509        2.2449896676
  C         3.3727535687        2.1409213028        2.9857005549
  N         3.3778601763        3.1938226606        1.9478577476
  H         3.8775608801        4.0619240218        2.2649375602
  H         2.4045838157        3.4729785679        1.7153966295
  H         3.8355736181        2.8500952396        1.0610047658
  H         2.4050630061        2.1653955578        3.4799274071
  H         4.1643403973        2.3085145201        3.7234089170
  H         3.5378207708        1.1842625526        2.4799886404
 Pb         5.4451465669       -0.1764480720       -0.1750823226
 Br         8.2745621064       -0.4333014345       -0.8870160230
 Br         5.9635063909        2.3127714193       -1.3093828549
 Br         5.9748753563        0.8406369263        2.3318768913
  C         8.6956455774        2.1506129384        2.9394577113
  N         8.6377017128        1.8186874704        1.4754577090
  H         9.1744509026        2.4917732804        0.9127970703
  H         7.6625071865        1.7937559659        1.1094628264
  H         9.0591483760        0.9012455538        1.2929720933
  H         7.7093067405        2.1158619726        3.3837416069
  H         9.1315608060        3.1377532142        3.0602307423
  H         9.2974355488        1.3931245706        3.4060139599
 Pb        -0.3442789229        4.8843191921       -0.1196600517
 Br         2.5028805701        5.2088315855        0.0352889315
 Br        -0.9843481150        7.3419962083       -1.3221541631
 Br        -0.9234951732        5.9053385273        2.3695759533
  C         1.7631232281        7.1556618934        2.7710086570
  N         1.4576929825        7.8195800379        1.4910636506
  H         1.2002667869        8.8093589962        1.6923871589
  H         0.7240633013        7.3191867873        0.9371280854
  H         2.3040450684        7.8299442878        0.9068328230
  H         0.9508178049        7.2572094515        3.4879513698
  H         2.6183396081        7.6934154083        3.1876570308
  H         1.9914840720        6.1241527407        2.5521599342
 Pb         5.3884366668        4.8025245794       -0.1272405361
 Br         8.2821353417        4.4558096787       -0.1954809522
 Br         4.8078056439        7.2992554850        1.0309864279
 Br         6.2959544518        3.8007269862        2.3320905031
  C         7.7313039381        7.3147944861        2.8362497229
  N         7.9051741351        7.1582305022        1.3670322981
  H         7.7280612277        8.0428675914        0.8688461685
  H         7.2585177605        6.4514197268        0.9931906107
  H         8.8595795228        6.8399568588        1.1325497373
  H         7.1838944814        8.2331982862        3.0141278487
  H         8.7024985570        7.3793935035        3.3190407847
  H         7.2052803826        6.4622544764        3.2381766790
 Pb        -0.3175687923       -0.2441744021        4.7244897184
 Br         2.5257964428       -0.1641073438        4.2880035170
 Br         0.1826956787        2.2840536709        3.5742209869
 Br         0.4255148181        0.7788843782        7.1946794568
  C         3.0049181584        2.2200028194        7.8480819226
  N         2.8374652753        2.5285271064        6.4033623252
  H         2.7004622613        3.5345843258        6.2123359175
  H         1.9974486120        2.0388992316        6.0301519731
  H         3.6710440929        2.2250193258        5.8690423028
  H         2.0404015542        2.1299300655        8.3140612333
  H         3.5314725808        3.0317441362        8.3367109273
  H         3.5456667637        1.2885267993        7.9240793719
 Pb         5.3704340540       -0.2841338997        4.8011289007
 Br         8.2471039798       -0.3724112414        5.2159622498
 Br         6.0174784521        2.2124579743        5.9920329563
 Br         4.8559241277       -1.3309726547        7.2968722908
  C         8.9743622600        2.3108930646        7.6420589687
  N         9.4039335845        2.2168997065        6.2344193717
  H         9.0426961857        3.0489031728        5.7397677228
  H         9.0024447284        1.3704348334        5.7926399339
  H        10.4246881141        2.2364820918        6.1141413455
  H         8.4396043212        3.2371468899        7.7810110030
  H         9.7921526873        2.2503916033        8.3754134726
  H         8.2953518271        1.4840425583        7.8501103714
 Pb        -0.2881482208        4.7694916288        4.8030358222
 Br         2.5430927754        4.7448259366        4.3446973165
 Br        -0.8289908668        7.2612921017        5.9703483236
 Br         0.3010826557        3.7849002126        7.3256047421
  C         1.9974448167        7.6158096334        7.7815666977
  N         2.2157100391        7.4338608814        6.3210299991
  H         1.8891884373        8.2644440254        5.7757923912
  H         1.7041596695        6.6095083890        5.9534454804
  H         3.2111580954        7.2998342633        6.0898736959
  H         1.3832435407        8.4880298934        7.9323068208
  H         2.9536588932        7.7829724247        8.2792440208
  H         1.5189468549        6.7371716572        8.1592092387
 Pb         5.3901152748        4.6869973132        4.8271835315
 Br         8.2760512463        4.7640647369        5.1076726891
 Br         4.8021454980        7.1736784417        3.6454045387
 Br         4.4485827069        5.6642594531        7.2916154697
  C         7.4383708886        6.2616048094        7.6086917521
  N         7.3553170812        7.1598196573        6.4389992973
  H         7.5536493036        8.1316850549        6.7172597480
  H         6.4498029029        7.1455463587        5.9220402185
  H         8.0733034461        6.8701269048        5.7522470440
  H         6.9718926659        6.7662679172        8.4460279809
  H         8.4972746820        6.0739619593        7.7950112947
  H         6.9685797028        5.3105855278        7.3744554543
      96
 i =      114, E =      -806.1956712056
 Pb        -0.3369740091       -0.0792543966       -0.2427199813
 Br         2.6107372994        0.2134656443        0.3053104620
 Br         0.3217462055        2.3767731691        0.9509566625
 Br        -1.1992373842       -1.0980064383        2.2284438591
  C         3.4179963715        2.1337528716        3.0186027116
  N         3.3688375504        3.2225011025        2.0149511208
  H         3.8578773387        4.0851165953        2.3245751774
  H         2.3854272685        3.5171399156        1.8203431053
  H         3.8034503358        2.9063768481        1.1136310248
  H         2.4478063394        2.0896857661        3.5101288093
  H         4.1917964961        2.3193547136        3.7635681250
  H         3.6143538484        1.2018714993        2.4956410938
 Pb         5.4612918851       -0.1889825196       -0.2047336661
 Br         8.2973800245       -0.4021149489       -0.9221345697
 Br         6.0021762720        2.3010968244       -1.3284011816
 Br         6.0286867588        0.8214769979        2.3016726754
  C         8.7434933259        2.1706505308        2.9205052829
  N         8.6839652114        1.8551370249        1.4567489993
  H         9.2538865246        2.5116754998        0.9037201120
  H         7.7182466402        1.8413243148        1.0786769569
  H         9.0815107373        0.9115168167        1.2788217382
  H         7.7513430307        2.1047717867        3.3575151709
  H         9.1663339622        3.1607777031        3.0539095513
  H         9.3494188251        1.4147985270        3.3893979117
 Pb        -0.3541384627        4.8671884473       -0.1214398399
 Br         2.4989640088        5.1743506522        0.0542478669
 Br        -0.9970807518        7.3184742950       -1.3208718960
 Br        -0.9860799409        5.8760424000        2.3652765723
  C         1.6954406124        7.0911220017        2.7780365730
  N         1.4416114954        7.7896238224        1.5059482134
  H         1.1913105770        8.7882881670        1.7206838605
  H         0.7123368424        7.3353282111        0.9135478129
  H         2.3062415401        7.8029719805        0.9424472115
  H         0.8816731757        7.2332613671        3.4906339481
  H         2.5952253962        7.5639061472        3.2024008386
  H         1.8533473673        6.0470170782        2.5323157834
 Pb         5.3951606618        4.7769471697       -0.1261930537
 Br         8.2831287861        4.4669046372       -0.2108782136
 Br         4.7820563180        7.2757007075        1.0170683039
 Br         6.3121191253        3.7809667190        2.3278455129
  C         7.7172189870        7.3177509739        2.8258489245
  N         7.8922437877        7.1679939621        1.3594960662
  H         7.7278381821        8.0600117360        0.8550132581
  H         7.2272603663        6.4707454746        0.9795084757
  H         8.8347413512        6.8180733957        1.1265878993
  H         7.1541611857        8.2193956436        3.0056802960
  H         8.6944034975        7.3983152431        3.2996487576
  H         7.2078300856        6.4510298551        3.2336607737
 Pb        -0.3135280649       -0.2504211206        4.7059483998
 Br         2.5293219460       -0.2265222833        4.2381703191
 Br         0.2101089057        2.2805818614        3.5671158152
 Br         0.4465737328        0.7654326383        7.1785961155
  C         3.0361470199        2.1751524431        7.8443103797
  N         2.8944968738        2.4736427409        6.3963446113
  H         2.7696549177        3.4827581789        6.2027559449
  H         2.0344616629        2.0198083901        6.0252298156
  H         3.7186762780        2.1448058477        5.8647432520
  H         2.0654648295        2.0598948618        8.3101989918
  H         3.5584910246        2.9846401951        8.3341745955
  H         3.5966452890        1.2486016246        7.9193241688
 Pb         5.3812142410       -0.2831639302        4.7674287826
 Br         8.2633042199       -0.3480921952        5.1999510249
 Br         6.0519233063        2.1998584854        5.9803035473
 Br         4.8344410179       -1.3187196687        7.2617482409
  C         9.0424399054        2.3564290493        7.6446689871
  N         9.4604647291        2.2183250856        6.2392889103
  H         9.0655900650        3.0293510790        5.7120038485
  H         9.0674019862        1.3456624152        5.8358362892
  H        10.4701206856        2.2528278322        6.1001317572
  H         8.5302197582        3.3106358391        7.7567213297
  H         9.8675075945        2.2967620460        8.3669841825
  H         8.3450643809        1.5459337947        7.8856941634
 Pb        -0.2950236894        4.7570292918        4.8037383760
 Br         2.5412218515        4.7506578347        4.3860110730
 Br        -0.8783587928        7.2436447274        5.9568964490
 Br         0.3510665562        3.7875295127        7.3180235122
  C         1.9912276358        7.5857837830        7.7767677600
  N         2.1937273543        7.3731030112        6.3094062932
  H         1.8444573694        8.1862623404        5.7801290011
  H         1.6817099334        6.5641111852        5.9684013817
  H         3.2005568177        7.2683552814        6.0748586844
  H         1.4010047122        8.4647900413        7.9378761677
  H         2.9567625915        7.7328909302        8.2652018365
  H         1.4992476494        6.7172472599        8.1828629496
 Pb         5.3926886166        4.6712140794        4.8255174695
 Br         8.2817672506        4.7486680563        5.1078344482
 Br         4.7917810217        7.1456872388        3.6277366651
 Br         4.4268446303        5.6406152557        7.2925299366
  C         7.4084980218        6.2619110396        7.5872941091
  N         7.3262229985        7.1658597539        6.4125331912
  H         7.5306435690        8.1371357900        6.7045660643
  H         6.4256105213        7.1281641230        5.8941746091
  H         8.0526419132        6.8589101089        5.7406088852
  H         6.9287840450        6.7744752054        8.4289298703
  H         8.4583177614        6.1010748146        7.8085451179
  H         6.9512467733        5.2970579892        7.3566787638
      96
 i =      115, E =      -806.1985180038
 Pb        -0.3331630205       -0.0796994530       -0.2661029036
 Br         2.6268656588        0.1934635689        0.3210488491
 Br         0.3600880037        2.3630335586        0.9505833992
 Br        -1.2264051969       -1.0891379890        2.1951054021
  C         3.4878939943        2.1448881409        3.0613596476
  N         3.3550083782        3.2611323378        2.0941361153
  H         3.8528018950        4.1171089988        2.3922431702
  H         2.3710099439        3.5649409987        1.9396438982
  H         3.7531950197        2.9784778004        1.1654979253
  H         2.5046665206        2.0069238340        3.5434385867
  H         4.2507931889        2.3529194032        3.8047904663
  H         3.7235833812        1.2416236191        2.5121432503
 Pb         5.4757053769       -0.1988063343       -0.2401724901
 Br         8.3194261701       -0.3723129450       -0.9763410467
 Br         6.0435542252        2.2928785904       -1.3501654619
 Br         6.1012734429        0.8054239960        2.2599015077
  C         8.7858919284        2.1937785308        2.9014266267
  N         8.7466699222        1.8747051301        1.4368196002
  H         9.3349456102        2.5142555915        0.8925917499
  H         7.7854061247        1.8949087470        1.0431837297
  H         9.1181240721        0.9400701675        1.2515800835
  H         7.7931339569        2.1101911973        3.3256131200
  H         9.2057659315        3.1763781655        3.0416473174
  H         9.3951871292        1.4392907656        3.3738314663
 Pb        -0.3625472806        4.8463130630       -0.1253246432
 Br         2.4914878846        5.1367508426        0.0672562237
 Br        -1.0196690286        7.2910968245       -1.3370216797
 Br        -1.0724626590        5.8441757871        2.3546867542
  C         1.6034381760        7.0050537099        2.7790989767
  N         1.4139658646        7.7548817823        1.5266026807
  H         1.1965020293        8.7558657928        1.7408487277
  H         0.7083931883        7.3329954367        0.8740917995
  H         2.3103051689        7.7791661066        0.9935028224
  H         0.7971889294        7.2259222351        3.4878752349
  H         2.5633886483        7.3758153434        3.2107649781
  H         1.6467716969        5.9384605333        2.5142627481
 Pb         5.3958582508        4.7500486522       -0.1275974502
 Br         8.2832091077        4.4814980583       -0.2258288805
 Br         4.7502226285        7.2526923302        1.0022698035
 Br         6.3232210055        3.7668366648        2.3209820721
  C         7.7213079160        7.3241966232        2.8134221601
  N         7.8598228840        7.1815695548        1.3445963267
  H         7.7281547945        8.0792109045        0.8391799346
  H         7.1656957994        6.5031588156        0.9588481337
  H         8.7934413500        6.7984415209        1.1014522273
  H         7.1378890696        8.2156976212        2.9931301967
  H         8.7005814757        7.4373874538        3.2706629946
  H         7.2232501684        6.4431016675        3.2212999065
 Pb        -0.3081082287       -0.2579438426        4.6668627463
 Br         2.5350512867       -0.2975989630        4.1770982961
 Br         0.2572651618        2.2772050759        3.5470629929
 Br         0.4815410517        0.7514252114        7.1372770653
  C         3.0817329255        2.1233780120        7.8336750136
  N         2.9508800641        2.4180380881        6.3839248635
  H         2.8721579652        3.4289297291        6.1762630529
  H         2.0888565416        1.9833275242        5.9978593751
  H         3.7656932674        2.0458472353        5.8640157101
  H         2.0928461606        1.9878348866        8.2797626779
  H         3.5942293474        2.9310431875        8.3318017333
  H         3.6356270625        1.2031833912        7.9138102203
 Pb         5.3976430394       -0.2731986196        4.7172980190
 Br         8.2836480326       -0.3109123729        5.1661998692
 Br         6.0983231684        2.1910116982        5.9570395091
 Br         4.7926407286       -1.3055027437        7.2086033186
  C         9.1294298447        2.4222477461        7.6437756729
  N         9.5198385210        2.2143037761        6.2351003789
  H         9.0935977072        2.9946485012        5.6827885949
  H         9.1371818704        1.3097013561        5.8855311301
  H        10.5361949799        2.2760239372        6.0830202500
  H         8.6547866307        3.3913659459        7.7334915733
  H         9.9630775603        2.3479568525        8.3503573634
  H         8.4127324751        1.6356653824        7.9143371871
 Pb        -0.3063616677        4.7477232513        4.7914933137
 Br         2.5382467417        4.7549791525        4.4198818185
 Br        -0.9306965332        7.2242272382        5.9447884165
 Br         0.4188595035        3.7898746251        7.2975282705
  C         1.9969856575        7.5285113439        7.7638867874
  N         2.1635501695        7.3068129876        6.3034904171
  H         1.7916714756        8.0979705872        5.7540702777
  H         1.6703987111        6.4512692500        5.9865223635
  H         3.1570055226        7.2108429111        6.0377117186
  H         1.4318864772        8.4345760023        7.9248156708
  H         2.9650284678        7.6636176298        8.2374377367
  H         1.4844031438        6.6727494468        8.1931080920
 Pb         5.3992862720        4.6588722523        4.8159333455
 Br         8.2895146582        4.7254848766        5.1033020011
 Br         4.7803838907        7.1190593327        3.5930627984
 Br         4.4096185783        5.6120435606        7.2818444242
  C         7.3647727706        6.2769729112        7.5730892461
  N         7.2966379779        7.1554032926        6.3809484644
  H         7.4960299264        8.1289839202        6.6568568493
  H         6.4064652838        7.1058953592        5.8422161692
  H         8.0334310200        6.8524711690        5.7173333186
  H         6.8595538656        6.7988045641        8.3912345840
  H         8.4218889608        6.1299662805        7.8086184770
  H         6.9215929461        5.3027299316        7.3304863427
      96
 i =      116, E =      -806.2029962036
 Pb        -0.3340216913       -0.0915018182       -0.2692902366
 Br         2.6393689338        0.1692158367        0.3230037574
 Br         0.3870983519        2.3429015414        0.9590499175
 Br        -1.2347470278       -1.1007493601        2.1935972640
  C         3.4890155589        2.1758734722        3.0572503792
  N         3.3659154827        3.2478799906        2.0786743962
  H         3.8312328795        4.1260651155        2.3595151691
  H         2.3971165979        3.5076345269        1.9002697574
  H         3.7759347410        2.9534069200        1.1830270637
  H         2.5343073892        2.0493054240        3.5255437222
  H         4.2440620324        2.3862285112        3.8076432716
  H         3.7010857192        1.2813756010        2.5169249781
 Pb         5.4887749194       -0.2037041388       -0.2446964816
 Br         8.3321550891       -0.3690683206       -0.9946032919
 Br         6.0560788534        2.2898760614       -1.3535631472
 Br         6.1353042899        0.8022637187        2.2510868540
  C         8.8253414964        2.2132488913        2.8801439980
  N         8.7839678248        1.8999724159        1.4191286419
  H         9.3804667350        2.5410259319        0.8776857930
  H         7.8238025200        1.9444358580        1.0237491404
  H         9.1354364106        0.9512333100        1.2161903886
  H         7.8259303404        2.1168678436        3.2959797222
  H         9.2442950583        3.1964885233        3.0316867392
  H         9.4299864588        1.4584924699        3.3460573469
 Pb        -0.3571691197        4.8183058629       -0.1133205545
 Br         2.4879243119        5.1237752394        0.0929205510
 Br        -1.0404437933        7.2589719261       -1.3423192415
 Br        -1.1153209819        5.8087867592        2.3648379846
  C         1.5668188407        6.9476545715        2.7738817589
  N         1.4182579857        7.7381376670        1.5509619657
  H         1.2124485396        8.7423286534        1.7711434560
  H         0.7185559539        7.3373033090        0.8792138647
  H         2.3133422938        7.7590579632        1.0237543074
  H         0.7936613208        7.2241379442        3.5032156774
  H         2.5489616969        7.2435768565        3.1979201891
  H         1.5357615059        5.8803783138        2.5092454198
 Pb         5.3927598386        4.7327110249       -0.1186622001
 Br         8.2858292459        4.4784341032       -0.2319582054
 Br         4.7618192605        7.2345808750        1.0085496468
 Br         6.3026189210        3.7668388543        2.3413578207
  C         7.7291556344        7.3173466883        2.8200391217
  N         7.8610207895        7.1822457754        1.3456705288
  H         7.7477525790        8.0827094419        0.8477646645
  H         7.1536048563        6.5290835988        0.9463722625
  H         8.7903782008        6.8040823116        1.0901302668
  H         7.1422379941        8.2100316512        3.0055111866
  H         8.7017994712        7.4430935310        3.2728301519
  H         7.2370650251        6.4261957807        3.1989742346
 Pb        -0.3075780640       -0.2652982923        4.6650220161
 Br         2.5398762946       -0.3067992324        4.1699269342
 Br         0.2863446045        2.2671051446        3.5608387062
 Br         0.5018743459        0.7360034866        7.1388351441
  C         3.1031834451        2.0957511577        7.8343606338
  N         2.9786207258        2.3749325775        6.3843117510
  H         2.9363547770        3.3836333330        6.1577283765
  H         2.1206791483        1.9427072533        5.9929345392
  H         3.7809925908        1.9677155313        5.8717593864
  H         2.1185253241        1.9849455743        8.2739488529
  H         3.6130537058        2.9127940643        8.3240939774
  H         3.6557192603        1.1767181473        7.9295029991
 Pb         5.4095636614       -0.2450859935        4.7170645540
 Br         8.2943228097       -0.3003991109        5.1539815808
 Br         6.1310330988        2.2030587394        5.9615303817
 Br         4.7818498974       -1.2779143167        7.2051983505
  C         9.1682653516        2.4410968768        7.6574024457
  N         9.5378545681        2.1958302759        6.2471632636
  H         9.1011787766        2.9550647312        5.6898065181
  H         9.1521857780        1.2933610082        5.9335095709
  H        10.5549880341        2.2591292392        6.0621105629
  H         8.7245358384        3.4259724185        7.7301280999
  H        10.0063136341        2.3501082398        8.3494419505
  H         8.4574869437        1.6662037043        7.9242735678
 Pb        -0.3167723368        4.7370910633        4.8045328222
 Br         2.5349350819        4.7686608057        4.4584406085
 Br        -0.9455022027        7.2033643596        5.9670358082
 Br         0.4439487299        3.7815325660        7.3113743105
  C         2.0042409297        7.4946960968        7.7858846825
  N         2.1470439990        7.2662269485        6.3226981428
  H         1.7677906476        8.0441764810        5.7725587606
  H         1.6619797835        6.3957489676        6.0194431725
  H         3.1403103615        7.1702259303        6.0441094797
  H         1.4404813067        8.3862110237        7.9547683410
  H         2.9716165761        7.6105730706        8.2557227240
  H         1.4846556426        6.6382944415        8.2132330119
 Pb         5.4027890672        4.6699127910        4.8387627231
 Br         8.2914833294        4.7106462018        5.1162891627
 Br         4.7755314238        7.1225563952        3.6029028176
 Br         4.4055713708        5.5971727070        7.3094191118
  C         7.3234178185        6.2601737614        7.5801578430
  N         7.2602701901        7.1326539374        6.3856182762
  H         7.4495570132        8.1148396109        6.6509385234
  H         6.3736769730        7.0781280882        5.8348692530
  H         8.0058406727        6.8500920769        5.7246520013
  H         6.7987421138        6.7856969234        8.3850225307
  H         8.3766670895        6.1322928855        7.8314588293
  H         6.9073852967        5.2842257264        7.3276997515
      96
 i =      117, E =      -806.2075616364
 Pb        -0.3355967942       -0.0919228360       -0.2902096912
 Br         2.6575029527        0.1519225063        0.3312184738
 Br         0.4043786793        2.3327186275        0.9454178360
 Br        -1.2670489298       -1.1184231749        2.1574949467
  C         3.5306913119        2.1816787730        3.0735706039
  N         3.3722936250        3.2951211586        2.1245606723
  H         3.8682917159        4.1705086114        2.4101567024
  H         2.3906518220        3.5521961918        1.9968691306
  H         3.7252764095        3.0021987659        1.1909110651
  H         2.5914304683        1.9825892462        3.5784904373
  H         4.2888249776        2.3948329892        3.8271566655
  H         3.8017321772        1.3027790254        2.4796957895
 Pb         5.5225587504       -0.2072872339       -0.2616717408
 Br         8.3629331164       -0.3567105389       -1.0442693168
 Br         6.1058599596        2.2888898736       -1.3558213159
 Br         6.1984250604        0.8038293158        2.2168618739
  C         8.8811200056        2.2302224203        2.8513842830
  N         8.8473646571        1.9285495913        1.3960294416
  H         9.4862868624        2.5597875200        0.8473172845
  H         7.8873706039        2.0194207972        0.9965716223
  H         9.1607889100        0.9673454922        1.1830072334
  H         7.8886152499        2.1317586589        3.2654040734
  H         9.2844898583        3.2269356968        3.0158979622
  H         9.5119290889        1.4830886625        3.3172339469
 Pb        -0.3573100819        4.8056287343       -0.1140949800
 Br         2.4845073683        5.0993033227        0.1003503541
 Br        -1.0518777160        7.2427849532       -1.3561703156
 Br        -1.2108688183        5.7841516177        2.3460375658
  C         1.4832350231        6.8619484979        2.7620455526
  N         1.4131589608        7.7194656071        1.5635182726
  H         1.2232415793        8.7273301394        1.8063856982
  H         0.7121189697        7.3535244155        0.8708549531
  H         2.3185208491        7.7218917613        1.0621696310
  H         0.7497790862        7.2058663459        3.5106515246
  H         2.4914415863        7.0385210895        3.2065784000
  H         1.3228206689        5.7940995250        2.4958487955
 Pb         5.3926027318        4.7242400214       -0.1199179176
 Br         8.2962752806        4.5072995350       -0.2396570179
 Br         4.7517660886        7.2257920334        0.9923214605
 Br         6.3292877034        3.7636840096        2.3379723316
  C         7.7076298678        7.3348432986        2.8061051371
  N         7.8407127241        7.2106486928        1.3278634983
  H         7.7531965227        8.1158888733        0.8343239481
  H         7.1019095508        6.5915427553        0.9290490405
  H         8.7472904376        6.7960437436        1.0472173683
  H         7.1094865422        8.2058020293        3.0032834692
  H         8.6824362640        7.4811585285        3.2518195587
  H         7.2533200687        6.4304406789        3.1691129957
 Pb        -0.3191260963       -0.2734950418        4.6165309684
 Br         2.5344847010       -0.3420189559        4.1142746379
 Br         0.3342041413        2.2615865843        3.5412011274
 Br         0.5311718520        0.7248976148        7.0864807487
  C         3.1455399941        2.0466705167        7.8049723031
  N         3.0375672741        2.3082552993        6.3477357894
  H         3.0494065765        3.3162106638        6.1111112453
  H         2.1651219619        1.8930110588        5.9680658353
  H         3.8252849961        1.8560971883        5.8453573038
  H         2.1612894532        1.9326871027        8.2270919424
  H         3.6348923196        2.8612423448        8.3109166659
  H         3.7060734463        1.1312064570        7.9076258135
 Pb         5.4106448897       -0.2291841220        4.6809587599
 Br         8.2998529123       -0.2711890556        5.1157294317
 Br         6.1659676876        2.2088059014        5.9436304043
 Br         4.7512361434       -1.2565983952        7.1613086854
  C         9.2653277196        2.4977215835        7.6373315781
  N         9.6142950653        2.2038078833        6.2384288853
  H         9.1388562479        2.9227078689        5.6330021444
  H         9.2460636327        1.2570551563        5.9792310675
  H        10.6104042901        2.2631194590        6.0139704661
  H         8.8712370680        3.5279923505        7.6708153508
  H        10.0996879961        2.3904976470        8.3277768801
  H         8.5255057628        1.7454211166        7.9358961762
 Pb        -0.3253095610        4.7315894047        4.7745095410
 Br         2.5398785245        4.7389751522        4.4425856423
 Br        -0.9936176994        7.1893419415        5.9301651585
 Br         0.5324123376        3.7875937377        7.2773052591
  C         1.9884140452        7.4639983557        7.7882246963
  N         2.1089543422        7.2127107227        6.3205750399
  H         1.6899916690        7.9739272876        5.7398147423
  H         1.6415686173        6.3449549366        6.0291825002
  H         3.1003141288        7.1416726115        6.0148572254
  H         1.4446699993        8.3865144711        7.9446448616
  H         2.9728697135        7.5502874767        8.2367725498
  H         1.4630504867        6.6273000361        8.1888623826
 Pb         5.4199358033        4.6698258367        4.8273822515
 Br         8.3087163158        4.6985786614        5.1241100962
 Br         4.7646170073        7.1220127888        3.5789709320
 Br         4.3982140860        5.5767820229        7.2866552184
  C         7.2832731528        6.2857037183        7.5439463283
  N         7.2336462281        7.1340961305        6.3356869679
  H         7.4011792308        8.1319894712        6.5766029595
  H         6.3435237528        7.0756251234        5.7886329348
  H         7.9853294293        6.8498457314        5.6854227190
  H         6.7335081835        6.8021411023        8.3331320168
  H         8.3378007997        6.1729156025        7.8194633655
  H         6.9053877131        5.3016416996        7.3023118162
      96
 i =      118, E =      -806.2123768850
 Pb        -0.3378456534       -0.0995967364       -0.2767931240
 Br         2.6565852564        0.1552665223        0.3222403795
 Br         0.3789740258        2.3344772920        0.9448669382
 Br        -1.2474624491       -1.1279653968        2.1678628193
  C         3.5133596700        2.1774911694        3.0353093707
  N         3.3882707749        3.2691590781        2.0619754515
  H         3.8868843384        4.1533412589        2.3370562707
  H         2.3876631849        3.5310640465        1.9216132269
  H         3.7500934171        2.9548719618        1.1387277387
  H         2.5784388197        2.0378379316        3.5524571510
  H         4.2792275996        2.3884109578        3.7828466788
  H         3.7385028938        1.2861407363        2.4641786485
 Pb         5.5276430785       -0.1967111858       -0.2329482341
 Br         8.3585575373       -0.3724169472       -1.0297036702
 Br         6.0964361052        2.2993782156       -1.3294063306
 Br         6.1689807856        0.8251474587        2.2432054498
  C         8.8734831201        2.2311654629        2.8435157201
  N         8.8367846442        1.9328312689        1.3885742366
  H         9.4345212910        2.5753869055        0.8552763441
  H         7.8744409247        2.0238679167        1.0114173332
  H         9.1517923055        0.9736217144        1.1683167335
  H         7.8875398237        2.1504970512        3.2727447480
  H         9.2782488246        3.2288819337        3.0112161580
  H         9.5011545280        1.4876884259        3.3077205354
 Pb        -0.3642534961        4.8198733646       -0.1127600671
 Br         2.4935503068        5.1200692659        0.0919340948
 Br        -1.0351364076        7.2528288384       -1.3478215636
 Br        -1.1979894364        5.7874260558        2.3444030864
  C         1.5136792074        6.8875962790        2.7682435725
  N         1.4284531822        7.7102379060        1.5582027796
  H         1.2421482115        8.7179560214        1.8102393022
  H         0.7111344069        7.3602834753        0.8921747673
  H         2.3315307848        7.7159621511        1.0485742703
  H         0.7972451264        7.2152235505        3.5157994838
  H         2.4976752645        7.0535021867        3.1936621742
  H         1.3711396007        5.8472964595        2.4990315017
 Pb         5.4079714736        4.7474290758       -0.1177464440
 Br         8.2977488352        4.5181357255       -0.2340186268
 Br         4.7758506759        7.2473722543        1.0018561758
 Br         6.3365044922        3.7847492800        2.3387582069
  C         7.6989647707        7.3435819776        2.7961897030
  N         7.8563545108        7.2416345452        1.3232125526
  H         7.7613079149        8.1469895715        0.8433359571
  H         7.1220675475        6.6088858779        0.9366120648
  H         8.7555278494        6.8070346903        1.0372093561
  H         7.1138526591        8.2083564486        3.0099493210
  H         8.6725930897        7.4679456979        3.2603140638
  H         7.2600956563        6.4396392141        3.1669190649
 Pb        -0.3182719303       -0.2723172656        4.6227564234
 Br         2.5329481032       -0.3080330074        4.1413558043
 Br         0.3095153331        2.2616237695        3.5389162054
 Br         0.5048507272        0.7248214086        7.0929184888
  C         3.1390273921        2.0726001195        7.7962566038
  N         3.0255159294        2.3099322422        6.3316307892
  H         3.0294576766        3.3134022184        6.0926986420
  H         2.1445807494        1.8922294965        5.9733446093
  H         3.8094801840        1.8574704040        5.8295666301
  H         2.1458401788        1.9547377447        8.2170691942
  H         3.6257078430        2.8899750690        8.2989577946
  H         3.6759905370        1.1544048430        7.9063165093
 Pb         5.4003320040       -0.2161112644        4.7020254616
 Br         8.2934779221       -0.2760563003        5.1187386366
 Br         6.1408496415        2.2260562826        5.9459161174
 Br         4.7642419471       -1.2635359516        7.1826849786
  C         9.2515996436        2.4874951244        7.6271066842
  N         9.5952107429        2.2030250549        6.2341119937
  H         9.1322155893        2.9184842810        5.6323597479
  H         9.2221932421        1.2674698956        5.9695374924
  H        10.5886317757        2.2371796821        5.9980900247
  H         8.8594925458        3.5028147816        7.6639360653
  H        10.0787229684        2.3586784781        8.3325007614
  H         8.4965713344        1.7319032362        7.9198523485
 Pb        -0.3123364990        4.7319387880        4.7657511395
 Br         2.5522752612        4.7127095229        4.3984365982
 Br        -0.9817428385        7.1996657652        5.9037723002
 Br         0.5225989468        3.7974316479        7.2695545603
  C         1.9820992726        7.4758191340        7.7832949399
  N         2.1163848622        7.2587865039        6.3228253342
  H         1.6982135501        8.0280664812        5.7552211414
  H         1.6458073838        6.3736302498        6.0334654005
  H         3.0968842787        7.1582117867        6.0234427635
  H         1.4388289933        8.4034463256        7.9509681902
  H         2.9588840330        7.5563747067        8.2456985461
  H         1.4542498427        6.6324215933        8.1853183409
 Pb         5.4185874201        4.6866342607        4.8188067284
 Br         8.3167096993        4.7103494035        5.1395577415
 Br         4.7710704235        7.1560712209        3.5970576208
 Br         4.4030121433        5.6000525452        7.2725525402
  C         7.3100669384        6.3066021140        7.5403061612
  N         7.2467392043        7.1544520379        6.3324136376
  H         7.3928341921        8.1632228225        6.5555092532
  H         6.3561489198        7.0900255873        5.8000594960
  H         7.9893994612        6.8570634545        5.6809759671
  H         6.7582448917        6.8101318258        8.3265388977
  H         8.3559669373        6.1912497336        7.8176009059
  H         6.9088418810        5.3214794161        7.3128304638
      96
 i =      119, E =      -806.2152896408
 Pb        -0.3401059182       -0.1084526956       -0.2863295694
 Br         2.6579812660        0.1492935064        0.3498133812
 Br         0.3938331179        2.3243766792        0.9391121754
 Br        -1.2701200874       -1.1197739037        2.1482881934
  C         3.5593373752        2.1751658109        3.0340380389
  N         3.4016541864        3.2829481844        2.0716731828
  H         3.9047596699        4.1680076578        2.3250579468
  H         2.3988535837        3.5340255939        1.9499345392
  H         3.7440813523        2.9727388459        1.1388458125
  H         2.6113786787        2.0144624564        3.5508547768
  H         4.3278270623        2.4046744199        3.7793940429
  H         3.7900727255        1.2879249094        2.4637644557
 Pb         5.5310725775       -0.1857646574       -0.2325449585
 Br         8.3612911713       -0.3560223866       -1.0803046740
 Br         6.1249395193        2.3071903589       -1.3254867872
 Br         6.2111567679        0.8419707502        2.2377594331
  C         8.9086023306        2.2415114216        2.8220897029
  N         8.8627732776        1.9418309482        1.3627432932
  H         9.4778766388        2.5792774812        0.8420082454
  H         7.9090730148        2.0477769146        0.9889667400
  H         9.1629629525        0.9685925901        1.1478438563
  H         7.9125985023        2.1556298299        3.2499543307
  H         9.3127904030        3.2365591022        2.9882260426
  H         9.5164985893        1.4991078997        3.2881376647
 Pb        -0.3697991746        4.8124960786       -0.1178212073
 Br         2.4908185999        5.1028647179        0.0891035871
 Br        -1.0482223374        7.2357154593       -1.3620546240
 Br        -1.2525952041        5.7713798882        2.3304363391
  C         1.4594510748        6.8278749509        2.7752574624
  N         1.4087277714        7.6740956558        1.5711020027
  H         1.2382829605        8.6780560152        1.8413278238
  H         0.7070356928        7.3626688598        0.8620270278
  H         2.3271981322        7.6924627541        1.0778419428
  H         0.7644049965        7.2162503953        3.5192924561
  H         2.4737035546        6.9115683836        3.1835135041
  H         1.2285624426        5.7969006578        2.4651088282
 Pb         5.4122428253        4.7529253222       -0.1173942258
 Br         8.2946048624        4.5353480346       -0.2295780136
 Br         4.7476636486        7.2501413688        1.0056748444
 Br         6.3705164024        3.7943567228        2.3288157063
  C         7.6886069198        7.3411138671        2.7808858314
  N         7.8208343792        7.2573689168        1.3045898210
  H         7.7591654323        8.1696076362        0.8417326894
  H         7.0708990124        6.6610717792        0.9168538851
  H         8.7203182361        6.8073279978        1.0155250847
  H         7.0905725351        8.2084478967        3.0028090965
  H         8.6581141531        7.4833536517        3.2495213394
  H         7.2533796212        6.4244818455        3.1679985156
 Pb        -0.3140344500       -0.2751848399        4.5988944690
 Br         2.5398030809       -0.3320873993        4.1090931966
 Br         0.3203865654        2.2576071438        3.5114196747
 Br         0.5270666320        0.7178210250        7.0632191776
  C         3.1590302621        2.0452142945        7.7722785852
  N         3.0737611148        2.2610129958        6.2993375953
  H         3.0993025703        3.2628301701        6.0412885539
  H         2.1770359063        1.8668138371        5.9505244245
  H         3.8471737076        1.7752356563        5.8075580628
  H         2.1616190589        1.9305741783        8.1808142087
  H         3.6384814555        2.8758797318        8.2756105531
  H         3.6937637180        1.1243388555        7.9130293688
 Pb         5.4088552990       -0.1987563466        4.6865828522
 Br         8.3042306120       -0.2541279983        5.1074950876
 Br         6.1702961714        2.2368671777        5.9370917676
 Br         4.7261648693       -1.2551835707        7.1554854397
  C         9.3012655236        2.5339749002        7.6149733609
  N         9.6317559240        2.1840843256        6.2141631515
  H         9.1452171337        2.8682178790        5.5931432195
  H         9.2606506794        1.2422913633        5.9931491530
  H        10.6361950831        2.2445844299        5.9576802699
  H         8.9556169358        3.5567686961        7.6464208376
  H        10.1402127255        2.3601600673        8.3130073944
  H         8.5521767536        1.8079721082        7.9173317929
 Pb        -0.3086024191        4.7242269534        4.7446463935
 Br         2.5617773952        4.6967886160        4.3904465729
 Br        -1.0100746832        7.1924017060        5.8709105320
 Br         0.5628180898        3.8081673821        7.2362762886
  C         1.9699424125        7.4681279611        7.7641067377
  N         2.0861858935        7.2321857759        6.2965547000
  H         1.6521493329        7.9878136117        5.7415311989
  H         1.6175498945        6.3389956682        6.0312640810
  H         3.0668818883        7.1419255121        5.9887693004
  H         1.4484563523        8.3841410756        7.9532911452
  H         2.9584070708        7.5177249290        8.2202026014
  H         1.4348146692        6.6317257766        8.1860593079
 Pb         5.4250597320        4.6885852799        4.7990643534
 Br         8.3303739167        4.7064958559        5.1425710821
 Br         4.7464618554        7.1650620450        3.5798510768
 Br         4.3823395512        5.6002913786        7.2396478629
  C         7.2923019293        6.3239518472        7.5121024783
  N         7.2216755372        7.1671237291        6.2991027288
  H         7.3603088448        8.1815681691        6.5077668947
  H         6.3409177165        7.0814827676        5.7628113689
  H         7.9632471630        6.8520477394        5.6530273301
  H         6.7349977280        6.8322970321        8.2971396130
  H         8.3271132650        6.2365817641        7.8057192035
  H         6.8984239879        5.3277868975        7.2900221113
      96
 i =      120, E =      -806.2181630884
 Pb        -0.3420945434       -0.1176416516       -0.2814749835
 Br         2.6485032650        0.1356070410        0.3613131332
 Br         0.3997382522        2.3254292409        0.9372199665
 Br        -1.2671104331       -1.1202224040        2.1483800561
  C         3.5660521409        2.1745699934        3.0197318507
  N         3.4193008842        3.2627028806        2.0402873329
  H         3.8945914221        4.1511219007        2.2734251566
  H         2.4214515159        3.5027245938        1.9041826952
  H         3.7622484569        2.9372608541        1.1139583566
  H         2.6123606286        2.0412547597        3.5277855388
  H         4.3473389119        2.4069168682        3.7518695063
  H         3.7702501916        1.2776465379        2.4661548712
 Pb         5.5163886039       -0.1745726373       -0.2267312530
 Br         8.3534010337       -0.3308598225       -1.0762160701
 Br         6.1196064430        2.3185132387       -1.3214904340
 Br         6.2145893481        0.8588211479        2.2455484905
  C         8.9138956184        2.2506316947        2.8139299077
  N         8.8521994347        1.9445761960        1.3507368442
  H         9.4849893681        2.5882529218        0.8258290519
  H         7.9014070968        2.0661146575        0.9783470334
  H         9.1590473176        0.9954221976        1.1323534919
  H         7.9198192251        2.1761752044        3.2446264908
  H         9.3332462259        3.2299333016        2.9695157221
  H         9.5205632432        1.5054027406        3.2822052569
 Pb        -0.3612576479        4.8162784900       -0.1267156451
 Br         2.4920481550        5.1010621830        0.0858157947
 Br        -1.0590830574        7.2377293385       -1.3712104617
 Br        -1.2794691518        5.7695838145        2.3230417603
  C         1.4558690311        6.8052675156        2.7725549245
  N         1.4061764288        7.6662447890        1.5769436072
  H         1.2487070846        8.6647803694        1.8475326818
  H         0.7108961138        7.3538871408        0.8639051858
  H         2.3221156414        7.6565266193        1.0957344350
  H         0.7832284450        7.2167385520        3.5267036809
  H         2.4633749991        6.8611117197        3.1716748271
  H         1.2040695220        5.7932006791        2.4572867579
 Pb         5.4124125372        4.7691728167       -0.1189424107
 Br         8.2948729965        4.5502836447       -0.2338047573
 Br         4.7419244949        7.2636474075        1.0109790385
 Br         6.3914037759        3.8143079900        2.3204603323
  C         7.6891128675        7.3444768415        2.7853349530
  N         7.8187251146        7.2686684335        1.3023095004
  H         7.7759254365        8.1894828654        0.8398032530
  H         7.0675914587        6.6955329858        0.9018906602
  H         8.7150397623        6.8224670413        1.0106709696
  H         7.0735598859        8.2015819356        3.0030038629
  H         8.6595944115        7.4926012583        3.2532678879
  H         7.2390076619        6.4239285311        3.1598430086
 Pb        -0.3166885978       -0.2766540349        4.5986500028
 Br         2.5407520733       -0.3414609369        4.1156159416
 Br         0.3247175546        2.2495543566        3.5046401518
 Br         0.5344009165        0.7226084694        7.0581979940
  C         3.1542835640        2.0498405474        7.7624837770
  N         3.0728634777        2.2494513713        6.2878677819
  H         3.1197357333        3.2447217474        6.0025769110
  H         2.1819081311        1.8559503931        5.9422021561
  H         3.8364949128        1.7333461397        5.8029955545
  H         2.1579264849        1.9370523207        8.1697692072
  H         3.6404508241        2.8830650194        8.2504986628
  H         3.7045416671        1.1245416291        7.9282525701
 Pb         5.4135929843       -0.1991813873        4.6909279277
 Br         8.3060527228       -0.2415400557        5.0915976961
 Br         6.1746524289        2.2411788741        5.9384643345
 Br         4.7251303210       -1.2498704126        7.1537068654
  C         9.3277073260        2.5426844168        7.6049447581
  N         9.6313276988        2.1878005739        6.2106108990
  H         9.1436655936        2.8549342005        5.5911402869
  H         9.2609498647        1.2208639736        6.0143092724
  H        10.6347746857        2.2311247034        5.9475351592
  H         9.0187417925        3.5823737932        7.6362782413
  H        10.1550560294        2.3566954585        8.3038254038
  H         8.5325101979        1.8325755393        7.9330886594
 Pb        -0.3147199697        4.7199414186        4.7357196896
 Br         2.5614432152        4.6888435545        4.3795325997
 Br        -1.0145614038        7.1916440412        5.8652893727
 Br         0.5744167340        3.8162128482        7.2198693771
  C         1.9671083671        7.4610437868        7.7657938312
  N         2.0716879349        7.2254728239        6.2935832276
  H         1.6457858675        7.9801509609        5.7549621390
  H         1.6012111943        6.3624096659        6.0223731822
  H         3.0636097314        7.1621049918        5.9824683854
  H         1.4563595983        8.3824929771        7.9703603317
  H         2.9507345645        7.5064694189        8.2210482907
  H         1.4274642655        6.6261175997        8.1872920968
 Pb         5.4281705479        4.6903185198        4.7879479488
 Br         8.3369278354        4.7094639448        5.1522302104
 Br         4.7372111410        7.1736084606        3.5795331079
 Br         4.3747160650        5.6060056397        7.2235545636
  C         7.2820368900        6.3579578408        7.5110824392
  N         7.2105428469        7.1820130116        6.2896947845
  H         7.3586708442        8.1973612630        6.4930290726
  H         6.3306549397        7.0797453705        5.7533343883
  H         7.9520634527        6.8671260844        5.6420147183
  H         6.7316887758        6.8676698217        8.3054338255
  H         8.3361938433        6.2731095992        7.7987298772
  H         6.9184597974        5.3547453420        7.2823186976
      96
 i =      121, E =      -806.2222361074
 Pb        -0.3371897687       -0.1138242470       -0.2785650980
 Br         2.6450583703        0.1189802106        0.3749145874
 Br         0.4134008511        2.3317848092        0.9275972584
 Br        -1.2807756172       -1.1371555686        2.1494316940
  C         3.5710796360        2.1595163876        3.0158692878
  N         3.4339476127        3.2458190604        2.0262747629
  H         3.9060436583        4.1383919479        2.2635733792
  H         2.4402216279        3.4928435337        1.8855610970
  H         3.7737752030        2.9285705913        1.1021989025
  H         2.6257390689        2.0445167604        3.5300342515
  H         4.3641711771        2.3866265109        3.7351897739
  H         3.7847941818        1.2585903067        2.4405802014
 Pb         5.5124807354       -0.1626316424       -0.2202000519
 Br         8.3579037585       -0.2975500731       -1.0723625515
 Br         6.1294115331        2.3285896589       -1.3120445948
 Br         6.2250714819        0.8619201886        2.2442910783
  C         8.9457828592        2.2591403559        2.8000920904
  N         8.8701760800        1.9626386595        1.3354858762
  H         9.5072225571        2.6012974429        0.8100133311
  H         7.9155972921        2.1139493099        0.9650583048
  H         9.1523796271        0.9970451874        1.1051591243
  H         7.9519413588        2.1750469919        3.2384743543
  H         9.3576581199        3.2446767119        2.9478471199
  H         9.5725124342        1.5204849509        3.2605752479
 Pb        -0.3592995568        4.8159924642       -0.1334499911
 Br         2.4938721381        5.0918222654        0.0900210741
 Br        -1.0742002657        7.2435570455       -1.3715814685
 Br        -1.3262052664        5.7605449102        2.3126222191
  C         1.4317136978        6.7659643071        2.7676692328
  N         1.3919773614        7.6585127020        1.5833158959
  H         1.2467239024        8.6526813724        1.8667985504
  H         0.6973760297        7.3435678037        0.8755958462
  H         2.3063326508        7.6125849621        1.1169608740
  H         0.7864168794        7.1775416604        3.5477517507
  H         2.4381070397        6.7676586998        3.1699151774
  H         1.1549364230        5.7752816905        2.4449049982
 Pb         5.4077419967        4.7819703280       -0.1193346528
 Br         8.2941147431        4.5724497735       -0.2530264994
 Br         4.7213795562        7.2741746118        1.0033505036
 Br         6.4245173217        3.8287022021        2.3131051865
  C         7.6583889805        7.3430442289        2.7826267989
  N         7.8063937494        7.2923917119        1.2989782106
  H         7.7847039121        8.2239457218        0.8389739023
  H         7.0581574052        6.7177286463        0.8806550616
  H         8.6889050934        6.8276242479        1.0121580890
  H         7.0271651005        8.1859590744        2.9998994019
  H         8.6275980944        7.5004934867        3.2496746434
  H         7.2122181067        6.4201507479        3.1327147381
 Pb        -0.3217822706       -0.2778265446        4.5935920206
 Br         2.5347844350       -0.3666935257        4.1036009540
 Br         0.3480855378        2.2448624681        3.5045705926
 Br         0.5511007472        0.7269251375        7.0517880812
  C         3.1727261031        2.0433500371        7.7575565921
  N         3.0853506116        2.2181984329        6.2790795159
  H         3.1635054379        3.2038105853        5.9610997873
  H         2.1946255473        1.8335315274        5.9402499485
  H         3.8300589493        1.6678952211        5.7957443279
  H         2.1779682443        1.9241577493        8.1606938411
  H         3.6594000137        2.8804902001        8.2256867897
  H         3.7263423312        1.1243174981        7.9261943216
 Pb         5.4119567544       -0.2096330625        4.6850203401
 Br         8.3048008331       -0.2266258927        5.0731448784
 Br         6.1832323391        2.2308104671        5.9250953295
 Br         4.7113173927       -1.2480595357        7.1516422674
  C         9.3681529847        2.5736973643        7.6097621946
  N         9.6622684547        2.1742187218        6.2136895834
  H         9.1467275629        2.8172595603        5.5688260792
  H         9.2940795586        1.2229030928        6.0414562654
  H        10.6595617847        2.2224892048        5.9387624188
  H         9.1013738267        3.6260072941        7.6179717180
  H        10.1955143160        2.3648013094        8.2958844723
  H         8.5481125701        1.8968941594        7.9434210734
 Pb        -0.3245128223        4.7163290556        4.7235951475
 Br         2.5580699841        4.6675893833        4.3674052409
 Br        -1.0392677956        7.1855832642        5.8554561005
 Br         0.6196708089        3.8147059538        7.2033946625
  C         1.9483155445        7.4601159187        7.7744089931
  N         2.0483251099        7.2293305833        6.3011055640
  H         1.6004392608        7.9825042056        5.7517411520
  H         1.5969085199        6.3481767638        6.0229300736
  H         3.0436020948        7.1825233989        5.9899716701
  H         1.4594925538        8.3944913853        7.9851847802
  H         2.9331113710        7.4832457952        8.2244149312
  H         1.3863678659        6.6379505247        8.1975563138
 Pb         5.4297065551        4.6794589961        4.7804693264
 Br         8.3385293813        4.7086210086        5.1679929570
 Br         4.7238352604        7.1616105609        3.5800557904
 Br         4.3564114468        5.5965964788        7.2104429844
  C         7.2684114291        6.3846310250        7.5047275174
  N         7.1829383952        7.1972890872        6.2755533868
  H         7.3550235041        8.2094388624        6.4820106005
  H         6.2952059582        7.0899841000        5.7452015140
  H         7.9251218946        6.8796399494        5.6280758055
  H         6.7190329088        6.8927124959        8.3062614242
  H         8.3267894961        6.3216124314        7.7999641226
  H         6.9289260102        5.3722166398        7.2708809768
      96
 i =      122, E =      -806.2285214510
 Pb        -0.3359139134       -0.1058184291       -0.2726661008
 Br         2.6355380685        0.0854915593        0.3913000378
 Br         0.4197689598        2.3393081265        0.9211266527
 Br        -1.2795934246       -1.1619000000        2.1410053345
  C         3.6021789441        2.1340134584        2.9886781298
  N         3.4574815090        3.1923479005        1.9790082673
  H         3.9318526327        4.0931726528        2.2206089244
  H         2.4517210819        3.4460095350        1.8514342971
  H         3.7917475521        2.8770784121        1.0514930040
  H         2.6697741997        2.0605140401        3.5187676725
  H         4.4057793496        2.3680872102        3.6907248841
  H         3.8066950897        1.2264307183        2.4387028060
 Pb         5.5158244687       -0.1403865106       -0.2127643214
 Br         8.3712047898       -0.2417647983       -1.0642531739
 Br         6.1403270501        2.3492363519       -1.3028561361
 Br         6.2595419344        0.8639549483        2.2335591939
  C         8.9815792071        2.2757040632        2.7691011889
  N         8.8892252584        2.0105489963        1.3089595602
  H         9.5163366615        2.6458801960        0.7925896616
  H         7.9339312392        2.1964179040        0.9457847533
  H         9.1372937448        1.0334589241        1.0537129732
  H         8.0046491639        2.2210595592        3.2176561268
  H         9.3948857115        3.2703428235        2.9082102947
  H         9.6141195426        1.5341363174        3.2232253855
 Pb        -0.3701864253        4.8175154387       -0.1413857786
 Br         2.4933906050        5.0678194393        0.1009333827
 Br        -1.0837955886        7.2564679997       -1.3630493879
 Br        -1.3842716738        5.7390758174        2.2924275202
  C         1.3844507220        6.6940081699        2.7727506748
  N         1.3935959546        7.6108531506        1.5991042871
  H         1.2712031187        8.6042922254        1.8788043422
  H         0.6946301622        7.3280647227        0.8752657929
  H         2.3188446352        7.5274721481        1.1494291589
  H         0.7691725002        7.1371436352        3.5664120047
  H         2.4270808950        6.5896013776        3.1410935913
  H         1.0242867312        5.7240185537        2.4203314300
 Pb         5.4043787440        4.8115604392       -0.1268179964
 Br         8.2941562160        4.6325932723       -0.2989808239
 Br         4.6922701082        7.2990736745        0.9967357322
 Br         6.4444171012        3.8615800116        2.2904120370
  C         7.6287163905        7.3523234279        2.7556385478
  N         7.7974920090        7.3484040731        1.2749649880
  H         7.8103567589        8.3007480606        0.8509807625
  H         7.0277080033        6.7898482029        0.8412814168
  H         8.6571387257        6.8361645888        0.9942433648
  H         6.9754565273        8.1750327169        2.9926707098
  H         8.5932677564        7.5331279502        3.2217631700
  H         7.2110150314        6.4163984749        3.0853088249
 Pb        -0.3125209154       -0.2811476606        4.5660314545
 Br         2.5346684548       -0.4142613895        4.0696824802
 Br         0.3749756276        2.2408593472        3.4866102466
 Br         0.5612217194        0.7262390321        7.0214951304
  C         3.1913623659        2.0247362778        7.7260420382
  N         3.1113972774        2.1447348529        6.2388496672
  H         3.2371131667        3.1143397154        5.8812071925
  H         2.2002287417        1.7941762023        5.9116094452
  H         3.8313025389        1.5508695436        5.7717634544
  H         2.2020450433        1.9069328085        8.1250957740
  H         3.6723916462        2.8881704698        8.1609721312
  H         3.7357684664        1.1202172751        7.9069415797
 Pb         5.4183375610       -0.2209604618        4.6600221022
 Br         8.3239802807       -0.1960158391        5.0277397391
 Br         6.2044999355        2.2243966475        5.8886385589
 Br         4.6821002606       -1.2255297380        7.1271948084
  C         9.4416962910        2.6358646123        7.5951591730
  N         9.6957054099        2.1803730722        6.2138658842
  H         9.1644490218        2.7721554629        5.5450126900
  H         9.3358786501        1.1841671389        6.1103946242
  H        10.6741567123        2.2029395391        5.9069974834
  H         9.2607120627        3.7130465167        7.5703806073
  H        10.2681555713        2.3653651629        8.2659484434
  H         8.5913467009        2.0291046539        7.9424772551
 Pb        -0.3384821975        4.7094855260        4.6980146335
 Br         2.5628477137        4.6293756480        4.3436076987
 Br        -1.0713253420        7.1801626650        5.8239316993
 Br         0.6741435496        3.8213471010        7.1619942212
  C         1.9386005444        7.4246380409        7.7737631271
  N         2.0063450960        7.2175031228        6.3015578368
  H         1.5298138826        7.9682585533        5.7549458206
  H         1.5828227749        6.3193904179        6.0105328687
  H         2.9979065722        7.2001712465        5.9767191911
  H         1.4784279723        8.3729138541        7.9961288865
  H         2.9357730787        7.4131510316        8.2023185119
  H         1.3587903630        6.6214609259        8.1771342584
 Pb         5.4476374133        4.6733487103        4.7543922583
 Br         8.3503650600        4.7096690687        5.1754873556
 Br         4.7131905629        7.1522409738        3.5600967133
 Br         4.3613602620        5.5854716623        7.1677377829
  C         7.2560727492        6.4683705347        7.4802558606
  N         7.1630897910        7.2462872748        6.2259626468
  H         7.3327726440        8.2570073098        6.4026157384
  H         6.2619689326        7.1150941237        5.7056074828
  H         7.9038931451        6.9069467926        5.5840108266
  H         6.6902455533        6.9820232440        8.2620203037
  H         8.3138233736        6.4558895625        7.7841959464
  H         6.9475083157        5.4377771921        7.2629029711
      96
 i =      123, E =      -806.2260338437
 Pb        -0.3529769687       -0.0974279997       -0.2478745382
 Br         2.6018362815        0.1016270715        0.4366178882
 Br         0.4006634407        2.3591794754        0.9282664780
 Br        -1.2834726419       -1.1681368419        2.1556523906
  C         3.6060002281        2.0945560492        2.9371232574
  N         3.5012871210        3.1481306449        1.8996382161
  H         3.9783997014        4.0536021858        2.1592613368
  H         2.5267722369        3.4005760300        1.7245734375
  H         3.8584315666        2.8152294436        0.9814885528
  H         2.6616428839        2.0995889823        3.4932888801
  H         4.4134449876        2.3335938485        3.6272941757
  H         3.7775243664        1.1540641685        2.4164462741
 Pb         5.4980821303       -0.1157002317       -0.1782967281
 Br         8.3514459972       -0.2316752583       -1.0440618123
 Br         6.1209042295        2.3757923870       -1.2874691365
 Br         6.2527708737        0.8734276770        2.2615889362
  C         8.9710162957        2.2597539409        2.7657383624
  N         8.8393595092        1.9980016551        1.3112447990
  H         9.4780441501        2.6356903239        0.7712248036
  H         7.8877900408        2.1682461716        0.9657489614
  H         9.0884248458        1.0289257335        1.0472618133
  H         7.9958046745        2.2175303122        3.2352031428
  H         9.3814853545        3.2614862023        2.8812131979
  H         9.6216723971        1.5188718278        3.2135403172
 Pb        -0.3735466915        4.8414026675       -0.1466953172
 Br         2.4935186018        5.0984467347        0.0984701696
 Br        -1.0799376738        7.2933396612       -1.3391750847
 Br        -1.3646580019        5.7505851172        2.2860551590
  C         1.4221836316        6.7098596620        2.7705987806
  N         1.3803975270        7.5924112154        1.5943138607
  H         1.2476970028        8.5771689047        1.8791171416
  H         0.6835110834        7.3072998189        0.8801668624
  H         2.3054647005        7.5377675845        1.1225102770
  H         0.8113934158        7.1117364088        3.5670661388
  H         2.4335831172        6.6526984780        3.0902395323
  H         1.1079065754        5.7622577474        2.3990134343
 Pb         5.4034188631        4.8667901636       -0.1341630536
 Br         8.2990182830        4.6564785920       -0.3199488281
 Br         4.6772380845        7.3415978262        1.0144536759
 Br         6.4699233144        3.8911782606        2.2699643973
  C         7.6037486898        7.3559726765        2.7405812699
  N         7.7726457649        7.3667114085        1.2587163103
  H         7.7907967206        8.3251324272        0.8775233124
  H         7.0132311940        6.8288819386        0.8103428375
  H         8.6435178352        6.8791359720        0.9972303796
  H         6.9501625346        8.1726021611        2.9931638549
  H         8.5563279286        7.5265873709        3.2190964839
  H         7.1774183633        6.4240457785        3.0543594746
 Pb        -0.3048883335       -0.2829372050        4.5654605616
 Br         2.5341130253       -0.3984070827        4.0705837930
 Br         0.3684370040        2.2419911370        3.4779805564
 Br         0.5728854894        0.7319590363        7.0180144180
  C         3.1781779449        2.0736942246        7.6983429443
  N         3.0964354096        2.1548853964        6.2101345395
  H         3.2140871432        3.1030212304        5.8477738939
  H         2.1763257763        1.8069087594        5.8936947906
  H         3.8128775627        1.5652716485        5.7626344367
  H         2.1990152286        1.9706320257        8.1158738554
  H         3.6674388904        2.9465647398        8.1048025918
  H         3.7134240406        1.1730810703        7.9065566606
 Pb         5.4150767583       -0.2416013926        4.6675358856
 Br         8.3290950833       -0.2003828994        5.0323203210
 Br         6.1965998901        2.2207432905        5.8744081219
 Br         4.6581326701       -1.2234171600        7.1410015427
  C         9.4429263304        2.6327394862        7.5825761620
  N         9.6945291443        2.1748740497        6.2175554365
  H         9.1508438117        2.7508556200        5.5438137662
  H         9.3397147992        1.2113958377        6.1118480147
  H        10.6663472990        2.2020518400        5.9006886524
  H         9.2989764035        3.7150916395        7.5429170591
  H        10.2595343027        2.3168125726        8.2404754862
  H         8.5798509350        2.0826492752        7.8927295052
 Pb        -0.3340665893        4.7129729607        4.6857904557
 Br         2.5721772984        4.5955128027        4.2933491396
 Br        -1.0568834357        7.1976804386        5.8005407336
 Br         0.6572131238        3.8384484212        7.1386690707
  C         1.9178884525        7.4655624882        7.7632876532
  N         1.9957291133        7.2736932676        6.2905425959
  H         1.5233971215        8.0342404517        5.7576867691
  H         1.5837830885        6.3774617924        5.9725770396
  H         2.9737725543        7.2687536434        5.9707482955
  H         1.4745881714        8.4290856702        7.9799200207
  H         2.9227342362        7.4356190072        8.1800992461
  H         1.3234798341        6.6773287772        8.1494486626
 Pb         5.4528818154        4.6769228330        4.7347381437
 Br         8.3491099101        4.7271666570        5.1698162943
 Br         4.6971762271        7.1613915844        3.5605889916
 Br         4.3602078221        5.6038477735        7.1330151207
  C         7.2840536252        6.5093975316        7.4667891101
  N         7.1806845551        7.2870041452        6.2153719361
  H         7.3618599105        8.2855087704        6.3905430565
  H         6.2593249061        7.1683384773        5.7196801972
  H         7.9017645955        6.9298486061        5.5590430616
  H         6.7354542444        7.0251427806        8.2447195082
  H         8.3350276086        6.5159022555        7.7419095477
  H         6.9668979008        5.4822985329        7.2760243799
      96
 i =      124, E =      -806.2314401347
 Pb        -0.3489810848       -0.0988751882       -0.2498971884
 Br         2.6092801743        0.0959005259        0.4341976653
 Br         0.4175185022        2.3521698943        0.9367039740
 Br        -1.2886184094       -1.1511127143        2.1470810941
  C         3.6420649657        2.0799848363        2.9425499417
  N         3.5246838262        3.1263151925        1.9106569796
  H         3.9831242113        4.0371094927        2.1690654361
  H         2.5359643772        3.3820386033        1.7549249735
  H         3.8825631073        2.8044257940        0.9923995139
  H         2.6965414451        2.0684111831        3.4935741941
  H         4.4320694440        2.3460232710        3.6449267393
  H         3.8191096013        1.1430261264        2.4355556270
 Pb         5.5001115237       -0.1154932687       -0.1993664755
 Br         8.3580757697       -0.2084181192       -1.0646519195
 Br         6.1466648831        2.3766022019       -1.3005688080
 Br         6.3102734800        0.8611389406        2.2445742005
  C         9.0056737525        2.2791341579        2.7508865265
  N         8.8768066219        2.0182332984        1.2898921184
  H         9.5128530627        2.6428340533        0.7629027271
  H         7.9160599975        2.1998597900        0.9552334614
  H         9.1093327950        1.0412394777        1.0248410410
  H         8.0238098862        2.2202333322        3.2215364005
  H         9.4152000265        3.2711693530        2.8761644382
  H         9.6335901253        1.5342828876        3.1797809360
 Pb        -0.3811155688        4.8304283086       -0.1466375843
 Br         2.4895685002        5.0719514022        0.1256213955
 Br        -1.0856071255        7.2753681249       -1.3392076419
 Br        -1.4059278840        5.7242376956        2.2896019064
  C         1.3780867639        6.6468109891        2.7589896591
  N         1.3729239838        7.5671470453        1.6000111366
  H         1.2468251434        8.5578856356        1.9035162354
  H         0.6741204377        7.3022685091        0.8703054555
  H         2.3054572928        7.5121232296        1.1417480185
  H         0.7877979962        7.0920714651        3.5674904050
  H         2.4047043472        6.5622633425        3.0818483581
  H         1.0190737104        5.6872505750        2.3888228526
 Pb         5.4078377629        4.8589530848       -0.1351039436
 Br         8.2963855195        4.6742507628       -0.3348463664
 Br         4.6649062560        7.3261055934        1.0040353476
 Br         6.4721625723        3.8688199349        2.2621012295
  C         7.5920974092        7.3573971456        2.7293134429
  N         7.7583371692        7.3673997946        1.2489768646
  H         7.8005431796        8.3322281648        0.8813672556
  H         6.9849520088        6.8656795930        0.7847716431
  H         8.6252654532        6.8754252366        0.9905662336
  H         6.9286310764        8.1581849585        2.9910762486
  H         8.5464930473        7.5317361379        3.2083633131
  H         7.1932959202        6.4114369962        3.0427647310
 Pb        -0.3029357601       -0.2919061482        4.5565224140
 Br         2.5380560364       -0.4308376691        4.0352604374
 Br         0.3807520155        2.2338095611        3.4780966837
 Br         0.5838788710        0.7154629088        7.0061973514
  C         3.2004607882        2.0537399778        7.6831741174
  N         3.1256143210        2.1264767333        6.1997349446
  H         3.2682143639        3.0725451373        5.8276078317
  H         2.1987375932        1.7848870730        5.8772180004
  H         3.8306094110        1.4969227472        5.7659770244
  H         2.2138286849        1.9411192018        8.1055087180
  H         3.6814921398        2.9286065577        8.0889203516
  H         3.7475252199        1.1554151402        7.9250678561
 Pb         5.4201133850       -0.2414675575        4.6416782946
 Br         8.3394763662       -0.1890318895        5.0243476273
 Br         6.2240042749        2.2110455079        5.8619459993
 Br         4.6317864692       -1.2067488655        7.1101882964
  C         9.5267375985        2.6757269953        7.5783730082
  N         9.7291270809        2.1582788902        6.2147609419
  H         9.1581340112        2.7135252303        5.5282458148
  H         9.3720087464        1.1951942112        6.1547368305
  H        10.7045828051        2.2148819093        5.8806498509
  H         9.4125843154        3.7652733365        7.5115239413
  H        10.3239936831        2.3406722013        8.2457022789
  H         8.5675516979        2.1578228058        7.9421086633
 Pb        -0.3384774306        4.6995878513        4.6896372026
 Br         2.5750810676        4.5833654973        4.3163194178
 Br        -1.0755784886        7.1852242260        5.7964954977
 Br         0.6831937380        3.8494871315        7.1366954810
  C         1.9224622624        7.4347859414        7.7563094707
  N         1.9843618486        7.2513803421        6.2870262555
  H         1.4839233891        8.0015155182        5.7758425115
  H         1.5771822220        6.3354489537        5.9874246279
  H         2.9507161384        7.2583158615        5.9542566939
  H         1.4974229378        8.4016477042        7.9819142619
  H         2.9249960110        7.3950124736        8.1685566642
  H         1.3095982511        6.6512660524        8.1756120290
 Pb         5.4579148507        4.6633234220        4.7298783643
 Br         8.3511190615        4.7169361154        5.1650653201
 Br         4.6801504404        7.1399360767        3.5541447605
 Br         4.3458816458        5.6048060270        7.1246587570
  C         7.2587195552        6.5261450541        7.4585744303
  N         7.1542995104        7.2841034626        6.1977682740
  H         7.3295830105        8.2832607282        6.3753071179
  H         6.2373830224        7.1607358295        5.7025548672
  H         7.8767256954        6.9283273516        5.5452240311
  H         6.6880470598        7.0443192348        8.2201811117
  H         8.3147988537        6.5500188342        7.7451799666
  H         6.9581979080        5.4903290754        7.2788168652
      96
 i =      125, E =      -806.2381901388
 Pb        -0.3414487040       -0.0996938395       -0.2528645407
 Br         2.6128790231        0.0947591546        0.4138185023
 Br         0.4231273287        2.3429759458        0.9504480169
 Br        -1.2989337409       -1.1538622613        2.1451410765
  C         3.6608569926        2.0652467161        2.9513925345
  N         3.5481363274        3.0806090462        1.9034662920
  H         3.9816202402        3.9967304149        2.1621060556
  H         2.5523432015        3.3414473782        1.7391040002
  H         3.9243226782        2.7618542636        0.9984474249
  H         2.7067276958        2.0518457975        3.4827272904
  H         4.4377356263        2.3510176513        3.6664163335
  H         3.8263863298        1.1188769947        2.4603495586
 Pb         5.4934474955       -0.1177392714       -0.2164193882
 Br         8.3545541747       -0.2008180254       -1.0700518553
 Br         6.1445310650        2.3684224722       -1.3164796584
 Br         6.3385260600        0.8483405522        2.2315753952
  C         9.0062159253        2.2857687584        2.7429037437
  N         8.8927666418        2.0215571746        1.2759372287
  H         9.5135576025        2.6380037187        0.7521234842
  H         7.9197716225        2.2065973232        0.9529756408
  H         9.1242625840        1.0485486952        1.0154186486
  H         8.0322433236        2.2302727812        3.2172188725
  H         9.4240182522        3.2662581062        2.8822759945
  H         9.6193838305        1.5321600756        3.1705606225
 Pb        -0.3748526581        4.8189653003       -0.1340006251
 Br         2.4891352721        5.0484143169        0.1554966381
 Br        -1.0894503588        7.2554375789       -1.3584498943
 Br        -1.4335635385        5.7100998040        2.3029330051
  C         1.3672674982        6.6220918520        2.7372637798
  N         1.3652015152        7.5571810451        1.5914973040
  H         1.2479111705        8.5504568469        1.9158871531
  H         0.6582859955        7.2883515256        0.8717234749
  H         2.2944675245        7.4982131125        1.1428011033
  H         0.7834811446        7.0672622451        3.5560113073
  H         2.3893178705        6.5317225407        3.0856201892
  H         1.0127053545        5.6447321089        2.4023937205
 Pb         5.4117276256        4.8396643800       -0.1352883996
 Br         8.2942827770        4.6709486353       -0.3452080622
 Br         4.6802641988        7.3026872346        1.0048508058
 Br         6.4584965406        3.8305445450        2.2625176003
  C         7.5928072707        7.3420628172        2.7306870614
  N         7.7688687996        7.3674421890        1.2627882726
  H         7.8132784815        8.3302788141        0.8758715464
  H         6.9945124445        6.8715358632        0.7785624472
  H         8.6191566567        6.8576875830        0.9921717485
  H         6.9252324668        8.1396438421        2.9907622252
  H         8.5475519578        7.5180464967        3.2130474506
  H         7.1981241448        6.3820669782        3.0508993377
 Pb        -0.3097348570       -0.2992230835        4.5659431535
 Br         2.5320096573       -0.4401007005        4.0253178345
 Br         0.3800945723        2.2216934860        3.4863872429
 Br         0.5804864294        0.7107248955        7.0125765622
  C         3.2062351835        2.0527169762        7.7012149044
  N         3.1258250507        2.1144600767        6.2184904524
  H         3.2842049165        3.0620726391        5.8193760772
  H         2.2103439744        1.7824555820        5.8710691532
  H         3.8203733054        1.4777503649        5.7822796372
  H         2.2023229333        1.9361537928        8.1194957634
  H         3.6889428853        2.9295621620        8.0954329262
  H         3.7595747714        1.1589834511        7.9460688753
 Pb         5.4121387142       -0.2348152060        4.6299561260
 Br         8.3363479333       -0.1857787093        5.0289810456
 Br         6.2272344457        2.2022293977        5.8647306225
 Br         4.6157049303       -1.1976131450        7.0993509194
  C         9.5225109019        2.7058789964        7.5840278753
  N         9.7235788924        2.1558690968        6.2175744336
  H         9.1589410752        2.7037255127        5.5580393759
  H         9.3755273699        1.1405815126        6.1949558262
  H        10.7002809758        2.2096143809        5.8766243877
  H         9.4445328243        3.7807236998        7.5158515437
  H        10.3130677823        2.3328876245        8.2628848610
  H         8.6217978499        2.2209839062        7.9614813030
 Pb        -0.3490697793        4.6795134060        4.7051713179
 Br         2.5694832278        4.5729750760        4.3310280134
 Br        -1.0780589214        7.1628201105        5.8207402342
 Br         0.7099280160        3.8402581263        7.1607629844
  C         1.9297341162        7.4106226652        7.7710921620
  N         1.9850161419        7.2215904821        6.2940162427
  H         1.4679096902        7.9690824988        5.8075750993
  H         1.5707809904        6.3275283475        5.9980005739
  H         2.9587160203        7.2704766582        5.9459775063
  H         1.5100281931        8.3681959996        8.0036332168
  H         2.9247914215        7.3699396151        8.1873252428
  H         1.3303637863        6.6259778613        8.1998060480
 Pb         5.4573789952        4.6440705984        4.7382693738
 Br         8.3415711732        4.7023711733        5.1638573054
 Br         4.6650533528        7.1168123579        3.5567801945
 Br         4.3337250101        5.6194174040        7.1352805262
  C         7.2391580291        6.5231281505        7.4657988446
  N         7.1211339356        7.2686533548        6.2024346613
  H         7.2995473811        8.2710123246        6.3874652661
  H         6.2155498173        7.1352548255        5.7078966505
  H         7.8406376743        6.9246523595        5.5457810361
  H         6.6571782170        7.0458347402        8.2272802375
  H         8.2995596564        6.5561045277        7.7653962527
  H         6.9476878548        5.4816521874        7.2842904364
      96
 i =      126, E =      -806.2412605976
 Pb        -0.3454689596       -0.0926876368       -0.2474409762
 Br         2.6087208744        0.0886256483        0.4209712968
 Br         0.4130693425        2.3479415110        0.9555819877
 Br        -1.3086567405       -1.1628987444        2.1449049523
  C         3.6766427608        2.0375090446        2.9395723987
  N         3.5790688944        3.0378828181        1.8734568212
  H         4.0015267963        3.9565697751        2.1338842766
  H         2.5918254656        3.2899503654        1.6877128807
  H         3.9642948973        2.7077313569        0.9703335001
  H         2.7223238662        2.0494483252        3.4694228293
  H         4.4544048376        2.3280885859        3.6549198456
  H         3.8306126712        1.0789368286        2.4659882861
 Pb         5.4978486664       -0.1054627838       -0.2112642626
 Br         8.3614131446       -0.1888812559       -1.0733816669
 Br         6.1505105453        2.3773792873       -1.3194414766
 Br         6.3567113775        0.8314561744        2.2262388382
  C         9.0194291742        2.2915491195        2.7341303959
  N         8.8812676875        2.0337535389        1.2684055471
  H         9.5257003479        2.6488570482        0.7295442799
  H         7.9156147788        2.2205201240        0.9455089082
  H         9.1105113604        1.0708994792        1.0035614486
  H         8.0490650442        2.2415193859        3.2134245256
  H         9.4400549044        3.2705136771        2.8729643462
  H         9.6461951860        1.5308575890        3.1608075239
 Pb        -0.3807427625        4.8224754632       -0.1245763984
 Br         2.4921535807        5.0370631297        0.1704780702
 Br        -1.0922668662        7.2579419418       -1.3481692271
 Br        -1.4538250544        5.6954559410        2.3077769531
  C         1.3673303046        6.6014015318        2.7394707800
  N         1.3658070332        7.5283651184        1.5957601033
  H         1.2453187326        8.5177795833        1.9102416944
  H         0.6539283286        7.2784305359        0.8737261724
  H         2.2889072255        7.4757558605        1.1330519419
  H         0.7788852294        7.0342267608        3.5474155931
  H         2.4015307756        6.4923639761        3.0722219029
  H         1.0020044072        5.6228121827        2.3946307970
 Pb         5.4144052083        4.8495650075       -0.1403371298
 Br         8.2995900026        4.6912503946       -0.3597010997
 Br         4.6816150924        7.3104863114        1.0031108886
 Br         6.4641052899        3.8327742350        2.2533255619
  C         7.5868265926        7.3338875109        2.7214883053
  N         7.7692917941        7.3809718382        1.2559488242
  H         7.8305922615        8.3458768577        0.8798455294
  H         6.9847736893        6.9031703764        0.7615773049
  H         8.6168612054        6.8545631163        0.9835737831
  H         6.9101658973        8.1228363800        2.9870678224
  H         8.5393139383        7.5187389946        3.2079083915
  H         7.1960303477        6.3680564708        3.0285403483
 Pb        -0.3134986338       -0.3011314982        4.5597386594
 Br         2.5296276153       -0.4538846612        4.0208124065
 Br         0.3844170994        2.2196345399        3.4966860991
 Br         0.5865020841        0.7090004559        7.0078167979
  C         3.2066078401        2.0601372779        7.6924957326
  N         3.1347285552        2.0931556629        6.2071397214
  H         3.3070007171        3.0303022067        5.7993374421
  H         2.2054856703        1.7749947726        5.8706002324
  H         3.8209079152        1.4418818187        5.7811210585
  H         2.2150095592        1.9639858970        8.1174962822
  H         3.6836452768        2.9536698664        8.0738703136
  H         3.7611245655        1.1766994725        7.9457116616
 Pb         5.4128910903       -0.2389009404        4.6160279093
 Br         8.3432834301       -0.1781536408        5.0156161823
 Br         6.2342552040        2.1908545109        5.8545217956
 Br         4.5992725105       -1.1785131235        7.0944871622
  C         9.5600173225        2.7177126950        7.5823164372
  N         9.7357622643        2.1447534738        6.2303597132
  H         9.1520090701        2.6751832829        5.5584411780
  H         9.3982384283        1.1506181570        6.2206179188
  H        10.7077841264        2.1997717648        5.8774243362
  H         9.5319427598        3.8119802210        7.4899069900
  H        10.3293842461        2.3304633417        8.2606469100
  H         8.6204791468        2.2822852957        7.9653786084
 Pb        -0.3473607663        4.6727830630        4.7067086002
 Br         2.5710576566        4.5484466822        4.3121665912
 Br        -1.0875936362        7.1546646962        5.8076428900
 Br         0.7339647543        3.8496649692        7.1615948242
  C         1.9300882195        7.3933561626        7.7767753059
  N         1.9710443597        7.2146998764        6.2989441947
  H         1.4477014628        7.9608823903        5.8228711049
  H         1.5728228480        6.3124925712        5.9860779099
  H         2.9455115560        7.2895438406        5.9411278557
  H         1.5271777185        8.3632089769        8.0140816474
  H         2.9274910050        7.3272640454        8.1926110761
  H         1.3215015016        6.6191714219        8.1913873643
 Pb         5.4575535555        4.6342691057        4.7290224253
 Br         8.3456199957        4.6959762764        5.1732452920
 Br         4.6631942180        7.1030471560        3.5490918260
 Br         4.3474409056        5.6103374749        7.1206349006
  C         7.2367788140        6.5492998190        7.4608125748
  N         7.1159609345        7.2839327438        6.1913066214
  H         7.2993466001        8.2890694599        6.3655409466
  H         6.2085948323        7.1417388086        5.7044817664
  H         7.8274694204        6.9269813481        5.5310270417
  H         6.6511942329        7.0755323598        8.2162016733
  H         8.2913732877        6.5963789041        7.7650371076
  H         6.9551404440        5.5067816420        7.2854620950
      96
 i =      127, E =      -806.2453553429
 Pb        -0.3627393979       -0.0783019342       -0.2273316367
 Br         2.5896505002        0.0943524333        0.4438722431
 Br         0.3837743690        2.3656873320        0.9837622139
 Br        -1.3195706346       -1.1660505149        2.1488273288
  C         3.7010516243        1.9612780470        2.9127544506
  N         3.6590142926        2.9335508682        1.8086878183
  H         4.0578584584        3.8601370676        2.0716090933
  H         2.6927188290        3.1741787368        1.5634555704
  H         4.0853557263        2.5920072050        0.9208367085
  H         2.7371999385        2.0456666620        3.4289830043
  H         4.4751341727        2.2708680995        3.6260034256
  H         3.8354292782        0.9672229284        2.4751333593
 Pb         5.4945227328       -0.0776912522       -0.2018477370
 Br         8.3539349310       -0.1772796739       -1.0812433773
 Br         6.1569447397        2.4018343746       -1.3196238759
 Br         6.3963937511        0.8152252950        2.2251349985
  C         9.0296181193        2.2923039977        2.7196860138
  N         8.8572862710        2.0516794479        1.2595965221
  H         9.4832566715        2.6595510053        0.7091431264
  H         7.8916467779        2.2356302652        0.9484023907
  H         9.0677223816        1.0653500019        0.9868114450
  H         8.0612523285        2.2492707534        3.2127351762
  H         9.4469672588        3.2831126081        2.8536329035
  H         9.6544912666        1.5174993010        3.1233834543
 Pb        -0.3860118131        4.8463903881       -0.1026386562
 Br         2.4943979578        5.0298079534        0.2010125362
 Br        -1.0918417556        7.2815785197       -1.3282538248
 Br        -1.4529626223        5.6961162787        2.3265654989
  C         1.3751034149        6.5827941878        2.7227107187
  N         1.3560196433        7.5098747307        1.5886054519
  H         1.2179008021        8.4897477262        1.8902466992
  H         0.6384328919        7.2653698675        0.8748885141
  H         2.2545303088        7.4765345748        1.0857761838
  H         0.7909696773        6.9954445695        3.5283060631
  H         2.4036387421        6.5198520379        3.0245265267
  H         1.0670421524        5.5959441004        2.3757712515
 Pb         5.4104835954        4.8846184762       -0.1518629991
 Br         8.3040346363        4.7426398827       -0.3794624016
 Br         4.6675801886        7.3427782894        0.9994495140
 Br         6.4684204426        3.8381891584        2.2323521088
  C         7.5620044031        7.3280890560        2.7024577250
  N         7.7617144156        7.4026129347        1.2394469482
  H         7.8526652549        8.3721895207        0.8927710122
  H         6.9633019282        6.9620086324        0.7333124644
  H         8.6084760299        6.8697816478        0.9650796986
  H         6.8735621522        8.1036371736        2.9792865179
  H         8.5060884793        7.5234498133        3.2000260657
  H         7.1804587006        6.3553540641        2.9758583233
 Pb        -0.3257486066       -0.3042736755        4.5507918931
 Br         2.5156279306       -0.4706128158        4.0140233970
 Br         0.3890403134        2.2208248462        3.5066530967
 Br         0.6062812582        0.7244176883        6.9977609419
  C         3.1975549998        2.1160714219        7.6664471337
  N         3.1278924575        2.0914071612        6.1813679551
  H         3.3191598869        3.0074796853        5.7679934070
  H         2.1838222400        1.7812224429        5.8631406746
  H         3.8030899729        1.4122311062        5.7821313396
  H         2.2205440416        2.0460190242        8.1074379819
  H         3.6707571499        3.0211260287        8.0176334439
  H         3.7474644932        1.2495154543        7.9519813876
 Pb         5.4035361961       -0.2631998656        4.5957483608
 Br         8.3381813143       -0.1699913807        4.9951633127
 Br         6.2394730258        2.1680273715        5.8270708863
 Br         4.5588888829       -1.1423895177        7.0819805906
  C         9.6056976730        2.7491332692        7.5617183372
  N         9.7405190401        2.1392049955        6.2442899280
  H         9.1274072738        2.6447020568        5.5605664922
  H         9.4327919531        1.1538428603        6.2588439872
  H        10.6960197059        2.1918138917        5.8785258920
  H         9.6591536770        3.8378790196        7.4286234956
  H        10.3300137813        2.3138371026        8.2459182792
  H         8.5942929335        2.4246281513        7.9388196419
 Pb        -0.3412490474        4.6734743868        4.7165814478
 Br         2.5746944436        4.5070860004        4.2593453519
 Br        -1.0933881197        7.1598745248        5.7922406777
 Br         0.7522298762        3.8828177163        7.1636755088
  C         1.9337643950        7.3982421640        7.7723506744
  N         1.9595639876        7.2350493416        6.2934441316
  H         1.3975339902        7.9868093412        5.8312576499
  H         1.5876473549        6.3338421205        5.9439290847
  H         2.9201336217        7.3507310499        5.9242216651
  H         1.5640234128        8.3789439865        8.0177498517
  H         2.9355066852        7.2800167220        8.1854641195
  H         1.2809289450        6.6406843819        8.1718752367
 Pb         5.4560551191        4.6199893786        4.7061964087
 Br         8.3439372310        4.7009844647        5.1789815965
 Br         4.6562123779        7.0881209255        3.5260336286
 Br         4.3733589497        5.6173970527        7.0815154264
  C         7.2268315611        6.6080407742        7.4462647201
  N         7.1166162178        7.3315887205        6.1739652276
  H         7.2990574415        8.3394151094        6.3229698475
  H         6.1962183830        7.1913505279        5.7120841106
  H         7.8006116271        6.9431840374        5.4966956726
  H         6.6432715318        7.1420767946        8.1925569329
  H         8.2739960599        6.6740356117        7.7396222848
  H         6.9593688411        5.5657340425        7.2829097428
      96
 i =      128, E =      -806.2496045019
 Pb        -0.3663345136       -0.0719377990       -0.2198302732
 Br         2.5887333183        0.0964189377        0.4499372495
 Br         0.3831194706        2.3660012037        0.9993433023
 Br        -1.3284665288       -1.1609660906        2.1509437407
  C         3.7354553959        1.9035673272        2.8938174164
  N         3.7207742526        2.8541372713        1.7580431277
  H         4.1085168402        3.7948534070        2.0455186778
  H         2.7517735193        3.0830041171        1.4780000824
  H         4.1909454239        2.4982926375        0.8979400092
  H         2.7682390416        2.0220007286        3.3997500648
  H         4.4918849862        2.2380336977        3.6237736731
  H         3.8642252737        0.8864933651        2.5012125698
 Pb         5.5011200933       -0.0648180135       -0.2090013340
 Br         8.3574239169       -0.1536249275       -1.1011592061
 Br         6.1770834307        2.4123012473       -1.3209298774
 Br         6.4497558368        0.7919160305        2.2128271605
  C         9.0479357224        2.3064167925        2.7045043051
  N         8.8485529524        2.0691281782        1.2433892647
  H         9.5007966322        2.6702260874        0.6748393545
  H         7.8837310638        2.2681051568        0.9372027015
  H         9.0556527101        1.1013078466        0.9717132965
  H         8.0844384179        2.2631498035        3.2055452717
  H         9.4747691967        3.2887426135        2.8428165710
  H         9.6825983736        1.5180943551        3.0950713222
 Pb        -0.3838939332        4.8545247571       -0.0808207630
 Br         2.5000266127        5.0087747631        0.2418670594
 Br        -1.0987135269        7.2849906339       -1.3129292694
 Br        -1.4851786675        5.6760743696        2.3463850931
  C         1.3687990865        6.5546548123        2.6999887956
  N         1.3310698437        7.4886551733        1.5721192439
  H         1.2072173880        8.4687361859        1.9104820839
  H         0.6026715720        7.2577730920        0.8676144743
  H         2.2380795530        7.4784987733        1.0667638542
  H         0.7970200359        6.9614069628        3.5221755867
  H         2.4021940421        6.4823950263        3.0117866624
  H         1.0673214044        5.5537976521        2.3577614678
 Pb         5.4166718402        4.8964317243       -0.1534456248
 Br         8.3101234996        4.7805938508       -0.3920643717
 Br         4.6561176257        7.3546907980        0.9819922806
 Br         6.4789049375        3.8359370692        2.2243670671
  C         7.5424183949        7.3275391668        2.6898628587
  N         7.7567698521        7.4237275404        1.2268442194
  H         7.8767623121        8.3974124621        0.9026173811
  H         6.9367686100        7.0251254149        0.7128403928
  H         8.5921643820        6.8785194401        0.9407253587
  H         6.8432222679        8.0851794210        2.9775905977
  H         8.4788196098        7.5296539513        3.1996650605
  H         7.1800769940        6.3403579375        2.9372511307
 Pb        -0.3379450995       -0.3111275644        4.5592002507
 Br         2.4967065501       -0.5048434734        4.0039667325
 Br         0.4048245940        2.2133653835        3.5335115025
 Br         0.6106110187        0.7160253780        7.0022488034
  C         3.1977984732        2.1440918615        7.6663865164
  N         3.1425975671        2.0811602191        6.1843673950
  H         3.3629883117        2.9848124950        5.7401011830
  H         2.1915055739        1.7883369266        5.8697435984
  H         3.7970577130        1.3659957144        5.7995434390
  H         2.2197652300        2.0896305779        8.1115017321
  H         3.6708209805        3.0637416936        7.9871057321
  H         3.7646827416        1.2868707839        7.9899338778
 Pb         5.3888566839       -0.2749343977        4.5736342312
 Br         8.3296413233       -0.1530978855        4.9835332232
 Br         6.2480823476        2.1511906743        5.8076891555
 Br         4.5151573339       -1.1116280575        7.0700518876
  C         9.6393055750        2.8009499157        7.5733407117
  N         9.7472831828        2.1206908817        6.2722148748
  H         9.1122670465        2.5984103296        5.5819037105
  H         9.4629696670        1.1298389649        6.3359275451
  H        10.6937378638        2.1927065638        5.8753392349
  H         9.7808105332        3.9014386144        7.3896592249
  H        10.3370690793        2.3112246864        8.2589114199
  H         8.6183946418        2.5770983636        7.9401135525
 Pb        -0.3458655791        4.6637475530        4.7323408964
 Br         2.5755083755        4.4813128509        4.2343680980
 Br        -1.1195130032        7.1517676470        5.7889241089
 Br         0.7964677720        3.9170199576        7.1823070803
  C         1.9318650552        7.3786285312        7.7811787003
  N         1.9399393718        7.2423926642        6.3031565105
  H         1.3593895586        7.9853863081        5.8783356081
  H         1.5897300905        6.3251668310        5.9447019980
  H         2.8877807658        7.3893175285        5.9219143142
  H         1.6044041220        8.3878831366        8.0451628087
  H         2.9269171443        7.2302311313        8.1928706813
  H         1.2645040605        6.6354810887        8.1856037066
 Pb         5.4588220404        4.6036181287        4.6997852592
 Br         8.3414405693        4.6945506346        5.2005403693
 Br         4.6423614300        7.0715685292        3.5227302289
 Br         4.3593108793        5.6259965620        7.0686821767
  C         7.2006171004        6.6541899960        7.4503038541
  N         7.0797667650        7.3474974282        6.1651923634
  H         7.2648896807        8.3640063916        6.3010625986
  H         6.1506939993        7.2060344004        5.7204284275
  H         7.7606693701        6.9566909248        5.4886976033
  H         6.5997765610        7.1874952584        8.1826554246
  H         8.2446623286        6.7298157912        7.7535384202
  H         6.9409159012        5.6075689574        7.2916096564
      96
 i =      129, E =      -806.2529208311
 Pb        -0.3597941797       -0.0729583196       -0.2292099439
 Br         2.6050080486        0.1095642827        0.4170152806
 Br         0.3825248011        2.3533020300        1.0129131656
 Br        -1.3318273426       -1.1545888342        2.1546306913
  C         3.7324742406        1.8947131777        2.9094014698
  N         3.7237186472        2.8268029644        1.7659740912
  H         4.0991844054        3.7714830829        2.0594664766
  H         2.7541399404        3.0259993560        1.4560604934
  H         4.2319102526        2.4567554868        0.9318365117
  H         2.7518395789        1.9819972027        3.3862141939
  H         4.4757893232        2.2385792037        3.6545370488
  H         3.8798704402        0.8762574508        2.5336312279
 Pb         5.5073529284       -0.0768458767       -0.2288665971
 Br         8.3575873106       -0.1714816018       -1.1115858810
 Br         6.1793362613        2.3971966215       -1.3394354857
 Br         6.4462812467        0.7678199174        2.2037391345
  C         9.0247240327        2.3012319290        2.7088341777
  N         8.8439091729        2.0629697769        1.2502877056
  H         9.4925094712        2.6626111638        0.6843587094
  H         7.8792094293        2.2470998082        0.9346356551
  H         9.0661496486        1.0996574068        0.9945739231
  H         8.0636016822        2.2648296433        3.2033700853
  H         9.4722331620        3.2708000324        2.8588598983
  H         9.6402747664        1.4993630232        3.1024039641
 Pb        -0.3703509186        4.8416891996       -0.0653299542
 Br         2.5115802086        4.9799172480        0.2568476585
 Br        -1.0918104556        7.2636706988       -1.3185233595
 Br        -1.4524005031        5.6770706264        2.3612911495
  C         1.3858432475        6.5849559215        2.6853692215
  N         1.3124968007        7.5097324530        1.5458276275
  H         1.1922235995        8.4904256216        1.8983054452
  H         0.5778133921        7.2598683575        0.8554199185
  H         2.2187317764        7.5166918077        1.0373985171
  H         0.7883093881        6.9692443463        3.5013048231
  H         2.4254201791        6.5626864385        3.0304350124
  H         1.1210487800        5.5559635204        2.3686691624
 Pb         5.4181177006        4.8683373334       -0.1488859689
 Br         8.3102768295        4.7672701887       -0.3648052738
 Br         4.6673694781        7.3310348684        0.9713287399
 Br         6.4667450964        3.8088505690        2.2343531169
  C         7.5714592830        7.3085378341        2.6958812216
  N         7.7752696110        7.3977643439        1.2391030531
  H         7.8963945950        8.3613905358        0.8950764990
  H         6.9603457855        6.9924008742        0.7383646330
  H         8.6055402998        6.8488744722        0.9393574829
  H         6.8728832287        8.0749429452        2.9664704023
  H         8.5001904412        7.5125457120        3.2163896792
  H         7.1994981373        6.3205478420        2.9491279187
 Pb        -0.3491320319       -0.3074316652        4.5807113045
 Br         2.4803576679       -0.5082766743        4.0217297532
 Br         0.3967452460        2.2111570316        3.5502060331
 Br         0.5905982686        0.7229429645        7.0161964604
  C         3.1948699165        2.1622576213        7.6941504066
  N         3.1247541548        2.1116698484        6.2149568548
  H         3.3367187677        3.0219009130        5.7737519537
  H         2.1877942766        1.8265042243        5.8828675103
  H         3.7877408919        1.4345078035        5.8230345191
  H         2.1943113289        2.1027348221        8.1215859595
  H         3.6671290156        3.0812107370        8.0182886448
  H         3.7397066219        1.3077421576        8.0062957179
 Pb         5.3712910676       -0.2697756871        4.5678368286
 Br         8.3053040142       -0.1586807935        4.9883929256
 Br         6.2324229754        2.1465210014        5.8196372538
 Br         4.5152826421       -1.1127262375        7.0664430937
  C         9.5985951562        2.7941283244        7.5826808055
  N         9.7091873018        2.1146616076        6.2841414977
  H         9.0974990865        2.6106247197        5.6157556367
  H         9.4293334563        1.1219740043        6.3490671760
  H        10.6537840230        2.1947646458        5.8849564811
  H         9.7239149725        3.8562354908        7.3943497820
  H        10.2761118454        2.3403526500        8.2816662044
  H         8.6106983891        2.5825055062        7.9408665802
 Pb        -0.3392823248        4.6626060072        4.7462754826
 Br         2.5741436906        4.5017024850        4.2393001843
 Br        -1.1193098036        7.1412563665        5.8132684118
 Br         0.7876908384        3.9124049863        7.2052424872
  C         1.9464816602        7.3661488705        7.7926354820
  N         1.9613340622        7.2322658400        6.3110657516
  H         1.3791396208        7.9699224717        5.8975205060
  H         1.6033829139        6.3254184499        5.9574933666
  H         2.9042224425        7.3844144334        5.9223468797
  H         1.6025890266        8.3479946660        8.0566962543
  H         2.9407633382        7.2318112597        8.1983176146
  H         1.3169515395        6.6156849389        8.1835666974
 Pb         5.4534048073        4.5951482179        4.7033033232
 Br         8.3344327038        4.6832718162        5.2062858233
 Br         4.6493749257        7.0610762316        3.5104877334
 Br         4.3469477739        5.6242572035        7.0808462564
  C         7.1868253736        6.6214370552        7.4613687401
  N         7.0467314309        7.3133162857        6.1801476651
  H         7.2340643843        8.3371771542        6.3239591635
  H         6.1255437991        7.1704462259        5.7326225119
  H         7.7451197871        6.9413138363        5.5188676217
  H         6.5767371397        7.1499100803        8.1960537727
  H         8.2278957936        6.6810960611        7.7789871503
  H         6.9126145959        5.5759926046        7.2924571399
      96
 i =      130, E =      -806.2577115187
 Pb        -0.3569423717       -0.0798680426       -0.2301092452
 Br         2.6153208746        0.0954218289        0.4217445345
 Br         0.4062010746        2.3411010903        1.0170806199
 Br        -1.3607789359       -1.1589921739        2.1492438039
  C         3.7539721663        1.8718771971        2.9082035811
  N         3.7512661513        2.7935209542        1.7635233229
  H         4.1015434652        3.7418415806        2.0401362564
  H         2.7982213131        2.9690708953        1.4238892057
  H         4.2700001137        2.4249175457        0.9399833832
  H         2.7719578362        1.9465175565        3.3729581932
  H         4.4944821447        2.2249837526        3.6458186274
  H         3.8989370599        0.8637269417        2.5079356830
 Pb         5.5097667971       -0.0788676687       -0.2320940423
 Br         8.3607071507       -0.1507718245       -1.1390693477
 Br         6.2001097052        2.3965061730       -1.3379834082
 Br         6.4770965928        0.7686062432        2.2014847607
  C         9.0542402863        2.3121461024        2.6820035488
  N         8.8735503707        2.0821588512        1.2269079548
  H         9.5090371007        2.6752673107        0.6793221787
  H         7.9030856506        2.2951667014        0.9220080322
  H         9.0617132792        1.0963557544        0.9593428893
  H         8.0991811486        2.2649453916        3.1895884879
  H         9.4987659479        3.2833315455        2.8336271615
  H         9.6740711929        1.5186715878        3.0658528616
 Pb        -0.3592242976        4.8243633531       -0.0676038016
 Br         2.5245450429        4.9458380697        0.2754985867
 Br        -1.1012289810        7.2408739217       -1.3331061005
 Br        -1.5069423965        5.6656868877        2.3486761088
  C         1.3498425904        6.5418803873        2.6727447222
  N         1.2745506366        7.4929317790        1.5420947149
  H         1.1711548310        8.4695246082        1.9064270841
  H         0.5438608459        7.2508584291        0.8463050187
  H         2.1801785781        7.4889744983        1.0441833157
  H         0.7711448772        6.9514501471        3.4958393229
  H         2.3901818110        6.5030796024        3.0120950784
  H         1.0541675819        5.5292913333        2.3492885582
 Pb         5.4232123228        4.8624091789       -0.1484511403
 Br         8.3127638836        4.7788739943       -0.3721117546
 Br         4.6461875703        7.3189845383        0.9719686027
 Br         6.5088911643        3.8030110172        2.2300780845
  C         7.5567716959        7.2940787628        2.6788860025
  N         7.7557671099        7.4036453600        1.2253258612
  H         7.9092411144        8.3723665158        0.8831513658
  H         6.9414155204        7.0096072518        0.7188375605
  H         8.5676093548        6.8278266503        0.9181302316
  H         6.8451548334        8.0517261526        2.9458534147
  H         8.4769491365        7.5058276633        3.2091073182
  H         7.1896506225        6.2979063495        2.9275617768
 Pb        -0.3579567812       -0.3087332509        4.5700732482
 Br         2.4672640282       -0.5413273077        4.0009132089
 Br         0.4202937775        2.2016274279        3.5312172851
 Br         0.6143268164        0.7294932559        6.9933739741
  C         3.2195248414        2.1697520134        7.6759164066
  N         3.1469934902        2.0834977830        6.1899354120
  H         3.3820103967        2.9860456868        5.7270566088
  H         2.2042529774        1.8124235313        5.8719523434
  H         3.7955761722        1.3712836662        5.8077101874
  H         2.2115045175        2.0985244769        8.0922122333
  H         3.6804653821        3.0948806702        7.9914099427
  H         3.7571819083        1.3198423554        8.0199418315
 Pb         5.3638047102       -0.2587525974        4.5543425238
 Br         8.2904908885       -0.1327668113        4.9647506535
 Br         6.2401359175        2.1490668202        5.8104157825
 Br         4.4811824255       -1.1112185241        7.0405854767
  C         9.6307125921        2.8375551772        7.5507613331
  N         9.7418947935        2.1060613596        6.2661419694
  H         9.1044371885        2.5758511666        5.5972755677
  H         9.4660370420        1.0822877158        6.3920462678
  H        10.6834497041        2.1842176301        5.8497250855
  H         9.8176920449        3.9114100566        7.3422375528
  H        10.2924203367        2.3315069142        8.2829798414
  H         8.6119676043        2.6762766130        7.9278059674
 Pb        -0.3382878766        4.6540508958        4.7247139168
 Br         2.5772846796        4.4868364598        4.2106676085
 Br        -1.1562243867        7.1267165702        5.8019772793
 Br         0.8338296478        3.9080865395        7.1694414417
  C         1.9331108736        7.3435272252        7.7831149740
  N         1.9411613597        7.2061051439        6.2980453820
  H         1.3307395076        7.9319723924        5.8828329310
  H         1.5966216116        6.3003803255        5.9502172882
  H         2.8873870666        7.3874870236        5.9044236913
  H         1.6200689952        8.3376286638        8.0561258430
  H         2.9343061798        7.1706539855        8.1751269217
  H         1.2660705994        6.6041963199        8.1808120349
 Pb         5.4513346083        4.5897259944        4.6834418157
 Br         8.3372299268        4.6682810510        5.2199503256
 Br         4.6335772629        7.0582113402        3.4829401948
 Br         4.3153281116        5.6036219218        7.0524364954
  C         7.1497306920        6.6261176264        7.4380488305
  N         7.0058689240        7.3151287211        6.1553401598
  H         7.1908789903        8.3418523196        6.2797595338
  H         6.0851478955        7.1567457857        5.7122697723
  H         7.6974039107        6.9305894674        5.4911360195
  H         6.5336180329        7.1564100226        8.1736147844
  H         8.1959002888        6.7066120406        7.7609339073
  H         6.8957143932        5.5720004992        7.2676508996
      96
 i =      131, E =      -806.2578444026
 Pb        -0.3634991716       -0.0831427853       -0.2270631494
 Br         2.6114521887        0.0980817908        0.4375322531
 Br         0.4022934024        2.3439342233        1.0027105119
 Br        -1.3532344666       -1.1405935863        2.1563648708
  C         3.7419858651        1.8805922858        2.9110915929
  N         3.7515421547        2.8001774729        1.7652449350
  H         4.0805265503        3.7471961713        2.0387526182
  H         2.7832706781        2.9754852561        1.4258798108
  H         4.2843786205        2.4434217390        0.9482329399
  H         2.7552042855        1.9505047730        3.3766748352
  H         4.4825282358        2.2402910483        3.6416360165
  H         3.8891945837        0.8772921069        2.4965727707
 Pb         5.5065692990       -0.0831543152       -0.2267228465
 Br         8.3554330285       -0.1626206123       -1.1376978371
 Br         6.1901203439        2.4001996257       -1.3106624995
 Br         6.4672837985        0.7788259984        2.2119422598
  C         9.0417115486        2.3085449188        2.6977773374
  N         8.8664901910        2.0766827920        1.2407856012
  H         9.4914889418        2.6775947945        0.6945467201
  H         7.8980099923        2.2872387720        0.9300939949
  H         9.0590507546        1.0958524811        0.9671654492
  H         8.0849992378        2.2713183549        3.2028359508
  H         9.4935452773        3.2783286670        2.8406483506
  H         9.6531447901        1.5157575986        3.0800740205
 Pb        -0.3550602154        4.8320128579       -0.0726188613
 Br         2.5232959827        4.9624049036        0.2544688564
 Br        -1.0943089138        7.2594253070       -1.3248776005
 Br        -1.4736616507        5.6812442592        2.3447696693
  C         1.3607791992        6.5806801376        2.6802390165
  N         1.2886330782        7.5195876066        1.5362050119
  H         1.1615824674        8.4930364259        1.8878644263
  H         0.5555767200        7.2653309683        0.8445740333
  H         2.1846939459        7.5140595286        1.0292582880
  H         0.7714413115        6.9888304694        3.5008593629
  H         2.4048426934        6.5669992886        3.0058516064
  H         1.0782962979        5.5710123187        2.3544115473
 Pb         5.4231042340        4.8726926675       -0.1488262834
 Br         8.3147370900        4.7784639179       -0.3622997230
 Br         4.6381917009        7.3351978905        0.9608841752
 Br         6.5062133822        3.8317610424        2.2330648897
  C         7.5586048355        7.3071464882        2.6871535101
  N         7.7597421272        7.4055356109        1.2238648307
  H         7.8947106153        8.3737317905        0.8859458884
  H         6.9447110592        7.0067657679        0.7298900408
  H         8.5733598235        6.8404861256        0.9116944319
  H         6.8531261948        8.0637196911        2.9597525600
  H         8.4913799402        7.5113159099        3.2053211242
  H         7.1973827877        6.3180652155        2.9392499794
 Pb        -0.3568641241       -0.3008525509        4.5822857708
 Br         2.4710242550       -0.5309983898        4.0202469541
 Br         0.4147962521        2.2088170571        3.5426423587
 Br         0.6222704009        0.7238572651        7.0052829972
  C         3.1946400851        2.1871423499        7.6803134251
  N         3.1432619312        2.1200133869        6.1972601073
  H         3.3581220679        3.0238838042        5.7490874802
  H         2.1991939062        1.8310007238        5.8888667435
  H         3.7955415353        1.3985679562        5.8144314807
  H         2.2057304498        2.1279747415        8.1055760036
  H         3.6669472257        3.0948083495        8.0004639836
  H         3.7614113521        1.3258453229        8.0423138016
 Pb         5.3714426935       -0.2612765742        4.5711189935
 Br         8.2881276641       -0.1395229518        4.9813331150
 Br         6.2322564005        2.1617426627        5.8085199581
 Br         4.4913686864       -1.1111698421        7.0553442704
  C         9.5972435131        2.8231100688        7.5613172291
  N         9.7229561319        2.1169568097        6.2786955119
  H         9.0874658630        2.5950114900        5.6010510122
  H         9.4496703525        1.1059388467        6.3789499878
  H        10.6656035202        2.1906174107        5.8673046274
  H         9.7645687611        3.8863186324        7.3686311907
  H        10.2662619688        2.3349927689        8.2913579626
  H         8.5883440443        2.6520413398        7.9085656942
 Pb        -0.3341658183        4.6706206532        4.7265726579
 Br         2.5815593248        4.5092764450        4.2013955182
 Br        -1.1432984432        7.1497041244        5.7974242768
 Br         0.8034875254        3.9191102754        7.1703441428
  C         1.9429190901        7.3578084737        7.7812750613
  N         1.9438496289        7.2291320757        6.3000712665
  H         1.3465154718        7.9553428156        5.8704870978
  H         1.5990528776        6.3152126095        5.9513958423
  H         2.8914266753        7.3913581320        5.9170524832
  H         1.6260652470        8.3543340725        8.0576693120
  H         2.9351686881        7.1935738540        8.1780418895
  H         1.2602939243        6.6124400359        8.1881128191
 Pb         5.4545958100        4.6063832527        4.6892120263
 Br         8.3413061614        4.6797602711        5.2222546266
 Br         4.6480925580        7.0821320905        3.5006863644
 Br         4.3255605536        5.6003639624        7.0622016654
  C         7.1534488094        6.6297525354        7.4527274863
  N         7.0305721612        7.3270755475        6.1693203784
  H         7.2016736813        8.3502345770        6.2908409414
  H         6.1066071078        7.1640620807        5.7237222066
  H         7.7176838877        6.9344683697        5.4985443153
  H         6.5469733245        7.1607641701        8.1906917696
  H         8.2044053787        6.7003875349        7.7574121066
  H         6.8994691476        5.5796368649        7.2789040762
      96
 i =      132, E =      -806.2594922036
 Pb        -0.3674711102       -0.0793162498       -0.2242017605
 Br         2.6089528997        0.1006792750        0.4414176994
 Br         0.4065585342        2.3473581319        1.0106527330
 Br        -1.3529024729       -1.1338514650        2.1576990313
  C         3.7511121466        1.8595264730        2.8926085678
  N         3.7699957636        2.7829053125        1.7404265976
  H         4.0966412368        3.7379959890        2.0419375449
  H         2.7971186893        2.9403565498        1.3902610247
  H         4.3290295856        2.4218118944        0.9431865254
  H         2.7653172376        1.9357240406        3.3636411060
  H         4.4793284089        2.2330717375        3.6346324527
  H         3.9041453767        0.8493773444        2.5030550249
 Pb         5.5119350573       -0.0832514431       -0.2254914943
 Br         8.3604921639       -0.1593572913       -1.1259198182
 Br         6.1943709424        2.4007526365       -1.3104781325
 Br         6.4760173954        0.7789819934        2.2045373845
  C         9.0585951532        2.3109548531        2.6974478880
  N         8.8717764135        2.0810353738        1.2405641661
  H         9.5113428096        2.6829942447        0.6892696422
  H         7.9040980956        2.2911034373        0.9281681089
  H         9.0606074941        1.0994621015        0.9645816420
  H         8.0978268502        2.2780520832        3.2016447400
  H         9.5168212722        3.2775872541        2.8381795680
  H         9.6614878077        1.5132427379        3.0778274123
 Pb        -0.3529845173        4.8380850740       -0.0731328718
 Br         2.5243742300        4.9654059433        0.2576230592
 Br        -1.0958323436        7.2722233945       -1.3133505933
 Br        -1.4607005973        5.6834203625        2.3386432977
  C         1.3661160105        6.5980566657        2.6730854622
  N         1.2845787816        7.5286103294        1.5234620298
  H         1.1506345383        8.5012824500        1.8748887719
  H         0.5403319036        7.2698196890        0.8465443191
  H         2.1743911070        7.5278947569        1.0065823664
  H         0.7699523876        6.9903222905        3.4930092346
  H         2.4025631719        6.6087438167        2.9975577461
  H         1.1010995984        5.5872945417        2.3459947487
 Pb         5.4246155786        4.8809205484       -0.1487894704
 Br         8.3245587801        4.7912890525       -0.3663900350
 Br         4.6351529914        7.3438393342        0.9573430586
 Br         6.5083266317        3.8453225197        2.2251896992
  C         7.5620587052        7.3100031486        2.6842821653
  N         7.7699117190        7.4051108093        1.2189543240
  H         7.9052442560        8.3743995996        0.8863786542
  H         6.9494770042        7.0187118840        0.7238359852
  H         8.5840026910        6.8469681557        0.9100691493
  H         6.8562513671        8.0682806979        2.9583618175
  H         8.4941554179        7.5184404414        3.2004129217
  H         7.1994913671        6.3206501137        2.9328319168
 Pb        -0.3600168448       -0.3013610944        4.5780119927
 Br         2.4652450399       -0.5277772324        4.0199576775
 Br         0.4144551220        2.2109265448        3.5371426770
 Br         0.6303484149        0.7258748722        6.9978063563
  C         3.2052696771        2.2003682173        7.6843317747
  N         3.1384188722        2.1245165849        6.2001753761
  H         3.3581634455        3.0265710720        5.7379677680
  H         2.1958826347        1.8460217448        5.8842932793
  H         3.7859646239        1.4184698502        5.8108276690
  H         2.2084348320        2.1404544165        8.0996343905
  H         3.6777488069        3.1233376072        7.9912814830
  H         3.7487314341        1.3476640683        8.0181297404
 Pb         5.3683495215       -0.2730933694        4.5581061743
 Br         8.2878768154       -0.1442866630        4.9791216930
 Br         6.2375753810        2.1574416961        5.8020031962
 Br         4.4876566267       -1.1078676219        7.0443062960
  C         9.6093592284        2.8290618058        7.5534811884
  N         9.7173465926        2.1076548123        6.2745879121
  H         9.0923475999        2.5802299053        5.6018600884
  H         9.4521099779        1.1149394138        6.3720856421
  H        10.6643442849        2.1914102507        5.8680717190
  H         9.7947587178        3.8928304355        7.3492834162
  H        10.2656265773        2.3529087944        8.2821515645
  H         8.5584645507        2.6854947097        7.8950074879
 Pb        -0.3397100544        4.6777714487        4.7161526815
 Br         2.5837538927        4.5099338954        4.1747457861
 Br        -1.1414396430        7.1558184227        5.7828527443
 Br         0.7994349478        3.9193517420        7.1581448192
  C         1.9347019300        7.3679212895        7.7773137234
  N         1.9404953697        7.2423875669        6.2958924247
  H         1.3344136040        7.9666291007        5.8688140277
  H         1.6064331937        6.3263875938        5.9385149977
  H         2.8862671230        7.4132222068        5.9129857706
  H         1.6241473331        8.3643079088        8.0582565369
  H         2.9303941516        7.1933093567        8.1691355843
  H         1.2745465018        6.6256268394        8.1733645345
 Pb         5.4630056465        4.6070634154        4.6781884710
 Br         8.3461435673        4.6844483987        5.2158334366
 Br         4.6484700709        7.0806065712        3.4918103703
 Br         4.3248741041        5.6017448537        7.0485735805
  C         7.1528996666        6.6421075938        7.4464931607
  N         7.0222590275        7.3305696406        6.1592159777
  H         7.1976508615        8.3519674510        6.2887502504
  H         6.0906442079        7.1633052721        5.7185090185
  H         7.7100690549        6.9414894741        5.4886600995
  H         6.5446453606        7.1679395730        8.1785354985
  H         8.2013069432        6.7181069376        7.7480157861
  H         6.9010230488        5.5892927298        7.2718485403
      96
 i =      133, E =      -806.2614052686
 Pb        -0.3633249337       -0.0789583117       -0.2287314902
 Br         2.6191548921        0.0973839902        0.4358824613
 Br         0.4165165372        2.3411457224        1.0140954685
 Br        -1.3677774159       -1.1334722155        2.1558994123
  C         3.7658344140        1.8408285564        2.8923641184
  N         3.7893931076        2.7623922376        1.7392087661
  H         4.0957272361        3.7225762187        2.0410072648
  H         2.8295034074        2.8892998549        1.3620339248
  H         4.3622752802        2.3951088246        0.9445139676
  H         2.7788161335        1.9135224782        3.3477048355
  H         4.4820857906        2.2266695853        3.6411937966
  H         3.9243662819        0.8329037804        2.5059220976
 Pb         5.5196481093       -0.0892578517       -0.2243063949
 Br         8.3671809757       -0.1606477273       -1.1331394322
 Br         6.2021399399        2.3948970969       -1.3160604181
 Br         6.4968983763        0.7658379504        2.1991168446
  C         9.0687609623        2.3131989942        2.6905893355
  N         8.8832860542        2.0862786356        1.2341235118
  H         9.5272323290        2.6872285695        0.6882072293
  H         7.9171702197        2.3028100061        0.9224718757
  H         9.0670468070        1.1132747644        0.9563521870
  H         8.1115884015        2.2888777415        3.1941463180
  H         9.5332489034        3.2774915916        2.8366199061
  H         9.6721574190        1.5112604293        3.0776407503
 Pb        -0.3486362902        4.8284778702       -0.0697922697
 Br         2.5306182367        4.9485553131        0.2756638764
 Br        -1.0952842227        7.2603831180       -1.3154588877
 Br        -1.4710465328        5.6789391786        2.3352791770
  C         1.3595365932        6.5986748511        2.6646548122
  N         1.2694151212        7.5253878810        1.5128873679
  H         1.1414299357        8.4994399566        1.8672273093
  H         0.5193153129        7.2677603894        0.8389656056
  H         2.1595366549        7.5348974744        0.9919624003
  H         0.7560208016        6.9945063790        3.4763290132
  H         2.3986709593        6.6154632484        2.9935016185
  H         1.0924869477        5.5839777240        2.3405762704
 Pb         5.4271706377        4.8716672206       -0.1478434434
 Br         8.3284709156        4.7938640850       -0.3696800292
 Br         4.6386267754        7.3323962581        0.9587104903
 Br         6.5150257488        3.8342593134        2.2251808338
  C         7.5696677336        7.3029123759        2.6781661110
  N         7.7698973789        7.4012203373        1.2153411205
  H         7.9158355938        8.3691783382        0.8812319060
  H         6.9452457307        7.0186823620        0.7194081065
  H         8.5792345047        6.8301146588        0.9036619549
  H         6.8621031730        8.0581247620        2.9524353965
  H         8.4987946091        7.5129933626        3.1959873001
  H         7.2124416306        6.3097731190        2.9257395960
 Pb        -0.3631050505       -0.3003166614        4.5750928812
 Br         2.4623813937       -0.5323252592        4.0118931032
 Br         0.4205460336        2.2086752121        3.5390029949
 Br         0.6322356634        0.7230797288        6.9910551044
  C         3.2119164873        2.2105667885        7.6770785405
  N         3.1439412889        2.1264400382        6.1918730954
  H         3.3678671164        3.0254109995        5.7383296909
  H         2.1950364350        1.8517214564        5.8815905696
  H         3.7917602383        1.4153977826        5.8109439794
  H         2.2147964094        2.1464625512        8.0971516395
  H         3.6779480543        3.1306151055        7.9869076742
  H         3.7525322184        1.3611017799        8.0229574531
 Pb         5.3676393072       -0.2637258929        4.5497046247
 Br         8.2853409296       -0.1423237668        4.9796984201
 Br         6.2406864309        2.1588495455        5.7965960851
 Br         4.4711926314       -1.1018021331        7.0330640373
  C         9.6070196551        2.8420639165        7.5434181323
  N         9.7291043701        2.1057934614        6.2748462686
  H         9.0783509346        2.5700404456        5.5851631550
  H         9.4655573338        1.1035668551        6.3995631009
  H        10.6677018204        2.1812064442        5.8575763242
  H         9.8151064024        3.8969108261        7.3270943472
  H        10.2503920007        2.3624434432        8.2826244517
  H         8.5689772784        2.7249588649        7.8814884684
 Pb        -0.3372835755        4.6729709509        4.7110323869
 Br         2.5860936575        4.5082758643        4.1616422291
 Br        -1.1495017038        7.1480930217        5.7819484988
 Br         0.8110425753        3.9113081874        7.1489196049
  C         1.9351576353        7.3514182203        7.7745367074
  N         1.9388931355        7.2298642037        6.2932303629
  H         1.3181351797        7.9461291659        5.8717483353
  H         1.6122141786        6.3119825062        5.9381571572
  H         2.8777745557        7.4092030065        5.9034314941
  H         1.6332577327        8.3467779060        8.0601489454
  H         2.9316935469        7.1654256949        8.1605647946
  H         1.2765193179        6.6111167733        8.1704908324
 Pb         5.4608368949        4.6064900181        4.6731614771
 Br         8.3471639779        4.6777628716        5.2165517771
 Br         4.6451814741        7.0781966112        3.4808438445
 Br         4.3164123016        5.5951306589        7.0422067874
  C         7.1366846978        6.6395986567        7.4358633714
  N         6.9993530119        7.3186209451        6.1441044382
  H         7.1743687869        8.3430381724        6.2775547596
  H         6.0666847579        7.1436671653        5.7078810059
  H         7.6938209894        6.9345311766        5.4814924476
  H         6.5236841731        7.1660980906        8.1676344006
  H         8.1813799332        6.7178228836        7.7467964563
  H         6.8914332719        5.5844469718        7.2657958470
      96
 i =      134, E =      -806.2619717129
 Pb        -0.3595815914       -0.0795938546       -0.2318060605
 Br         2.6298844946        0.0923188612        0.4355163284
 Br         0.4294716007        2.3377357967        1.0079920500
 Br        -1.3896881598       -1.1268786794        2.1516753931
  C         3.7901745659        1.8192394854        2.8964710294
  N         3.8217897199        2.7248646491        1.7352674165
  H         4.0870067438        3.6926230590        2.0384382961
  H         2.8765700404        2.8173483240        1.3161569192
  H         4.4254294825        2.3724267675        0.9527881459
  H         2.7908817560        1.8704183018        3.3306678483
  H         4.4941922289        2.2160419212        3.6482133157
  H         3.9596494447        0.8152295599        2.4902365507
 Pb         5.5239943368       -0.0971730626       -0.2234479584
 Br         8.3715412159       -0.1605416353       -1.1440480649
 Br         6.2121453733        2.3913533602       -1.3115436897
 Br         6.5347598248        0.7498629459        2.1954277431
  C         9.0874004874        2.3229516017        2.6822577942
  N         8.9005783563        2.1081061053        1.2275183418
  H         9.5497119672        2.7083497169        0.6880996289
  H         7.9393299590        2.3336219636        0.9191995994
  H         9.0660083868        1.1239372617        0.9426362161
  H         8.1350806508        2.3057343464        3.1896937976
  H         9.5587808135        3.2832603618        2.8326174791
  H         9.6924014473        1.5198221301        3.0727766090
 Pb        -0.3405813780        4.8235660486       -0.0700344372
 Br         2.5394109876        4.9290027827        0.2982904796
 Br        -1.0930521605        7.2576543415       -1.3178386965
 Br        -1.4919178945        5.6826979606        2.3254451696
  C         1.3461881952        6.6116751498        2.6555098390
  N         1.2472371350        7.5350771478        1.4991217576
  H         1.1188481850        8.5104756854        1.8485159407
  H         0.4913348328        7.2655743587        0.8340820076
  H         2.1312629436        7.5469103743        0.9670736181
  H         0.7329155680        7.0140987530        3.4547402200
  H         2.3902373475        6.6363813338        2.9872628377
  H         1.0764478212        5.5944392949        2.3344393169
 Pb         5.4334724865        4.8675821736       -0.1480931685
 Br         8.3328731930        4.8058602006       -0.3786416361
 Br         4.6390974013        7.3282910921        0.9532306112
 Br         6.5395960691        3.8250615372        2.2214411594
  C         7.5746935732        7.3015723026        2.6669268982
  N         7.7609692848        7.4072579745        1.2052900235
  H         7.9255971754        8.3744464366        0.8703488333
  H         6.9298893623        7.0324364189        0.7096681932
  H         8.5615503601        6.8142974422        0.8887528517
  H         6.8639094985        8.0491540329        2.9443686521
  H         8.5031703474        7.5125828543        3.1852636767
  H         7.2243939728        6.3044412111        2.9151872345
 Pb        -0.3674695102       -0.2968913114        4.5713989358
 Br         2.4572670425       -0.5458188151        4.0017358419
 Br         0.4391763396        2.2086731381        3.5434817898
 Br         0.6464343944        0.7198333972        6.9786070404
  C         3.2198670825        2.2270648883        7.6703222785
  N         3.1520710083        2.1355562241        6.1868530808
  H         3.3871496398        3.0297262754        5.7238292803
  H         2.2007962569        1.8674278566        5.8827396540
  H         3.7938048058        1.4105137556        5.8120585849
  H         2.2255198648        2.1652690979        8.0932875945
  H         3.6773513722        3.1533198575        7.9781285851
  H         3.7714083385        1.3809032213        8.0360436003
 Pb         5.3671385388       -0.2562001457        4.5399021714
 Br         8.2793572751       -0.1357850813        4.9789016662
 Br         6.2366825033        2.1609168161        5.7819045329
 Br         4.4493275984       -1.0950697042        7.0175574607
  C         9.6010760893        2.8641407937        7.5183777158
  N         9.7235039218        2.1030092386        6.2650461186
  H         9.1005584417        2.5479298984        5.5961142249
  H         9.4700868597        1.0988645911        6.4227304335
  H        10.6684519824        2.1800116678        5.8514420138
  H         9.8537306234        3.9235999657        7.2860493704
  H        10.2193934042        2.3747863906        8.2866890606
  H         8.5750525958        2.7933739317        7.8520190371
 Pb        -0.3332021053        4.6743156345        4.6990354650
 Br         2.5902995274        4.5079959859        4.1268321565
 Br        -1.1643602782        7.1510741022        5.7678292415
 Br         0.8331637018        3.9134078079        7.1287725014
  C         1.9379384394        7.3320426173        7.7679232036
  N         1.9268623458        7.2175557747        6.2876406255
  H         1.2981045653        7.9203164567        5.8708508760
  H         1.6166159488        6.2927436142        5.9327368884
  H         2.8619556427        7.4190769424        5.8918216648
  H         1.6553700372        8.3393334991        8.0585186821
  H         2.9293817173        7.1230825688        8.1487312074
  H         1.2500814815        6.5983516353        8.1656773170
 Pb         5.4570624656        4.6074171463        4.6612340050
 Br         8.3486693285        4.6720598636        5.2224614294
 Br         4.6434030488        7.0841697736        3.4689300017
 Br         4.2989755302        5.5871877500        7.0278770186
  C         7.1140418452        6.6455855068        7.4214545182
  N         6.9725651450        7.3210661213        6.1258763095
  H         7.1442530053        8.3476298668        6.2523045125
  H         6.0443912237        7.1312360189        5.6921387317
  H         7.6673010907        6.9307706143        5.4664686779
  H         6.4991153271        7.1842462951        8.1519393467
  H         8.1542708313        6.7341742310        7.7386784511
  H         6.8747215537        5.5866934059        7.2569769544
      96
 i =      135, E =      -806.2637902217
 Pb        -0.3632361014       -0.0836449330       -0.2312394036
 Br         2.6266067957        0.0908789600        0.4483897422
 Br         0.4353832823        2.3382149644        1.0043548564
 Br        -1.3950209032       -1.1182324812        2.1492753565
  C         3.8007008046        1.8227862641        2.8854034718
  N         3.8301448505        2.7221692027        1.7199559900
  H         4.0764079312        3.6956480028        2.0278601488
  H         2.8809206259        2.7956961406        1.2949346801
  H         4.4569504229        2.3790405444        0.9583172166
  H         2.7944639948        1.8633987809        3.3228729319
  H         4.4988063464        2.2254950216        3.6409813514
  H         3.9755345826        0.8162266388        2.4794586050
 Pb         5.5220685750       -0.0967782955       -0.2154440028
 Br         8.3680408943       -0.1652433371       -1.1467041479
 Br         6.2097003243        2.3930966579       -1.2978207250
 Br         6.5525985892        0.7550592001        2.2023534245
  C         9.0943842619        2.3228383149        2.6842731006
  N         8.9106900207        2.1040197063        1.2258362343
  H         9.5606003204        2.7072110694        0.6945984256
  H         7.9483348316        2.3458800835        0.9169796790
  H         9.0754775716        1.1264270296        0.9380027622
  H         8.1374990156        2.3186992110        3.1895943098
  H         9.5745137331        3.2816248227        2.8286180451
  H         9.6912177878        1.5169473330        3.0770751284
 Pb        -0.3368503162        4.8270046767       -0.0757678147
 Br         2.5390281043        4.9342067127        0.2948475920
 Br        -1.0967235918        7.2651838434       -1.3186607817
 Br        -1.4864523495        5.6875010035        2.3151175315
  C         1.3383327720        6.6296832093        2.6530544127
  N         1.2395995798        7.5500995873        1.4942837410
  H         1.1099455434        8.5248433444        1.8433125858
  H         0.4837921200        7.2736608516        0.8300071987
  H         2.1197678378        7.5575669658        0.9600995546
  H         0.7263552095        7.0359745024        3.4534265590
  H         2.3795227559        6.6482733786        2.9820666778
  H         1.0654644605        5.6184308116        2.3296396726
 Pb         5.4355261740        4.8746778305       -0.1478754055
 Br         8.3344654805        4.8078251727       -0.3795308404
 Br         4.6367208965        7.3363274813        0.9529152448
 Br         6.5484548229        3.8397151143        2.2181018984
  C         7.5735187423        7.3048164920        2.6674589842
  N         7.7590615256        7.4115813031        1.2031031376
  H         7.9231526514        8.3795418161        0.8714629201
  H         6.9271175239        7.0402241150        0.7094004469
  H         8.5565951835        6.8228290097        0.8852406986
  H         6.8641926721        8.0554008028        2.9522413045
  H         8.5056328830        7.5176694558        3.1794686788
  H         7.2256034428        6.3088956507        2.9198093810
 Pb        -0.3614616465       -0.2938183550        4.5681418888
 Br         2.4637890825       -0.5415900799        4.0010669856
 Br         0.4485295633        2.2114882498        3.5331561933
 Br         0.6636844161        0.7184175751        6.9709000974
  C         3.2219940242        2.2271142621        7.6701935218
  N         3.1558350323        2.1409887377        6.1871620034
  H         3.3939759024        3.0354859274        5.7123148779
  H         2.2091395102        1.8768659405        5.8758521732
  H         3.7928427463        1.4167851837        5.8067038042
  H         2.2280797133        2.1706120674        8.0894109737
  H         3.6836243851        3.1566252639        7.9729669454
  H         3.7757273680        1.3799966006        8.0295944012
 Pb         5.3755047738       -0.2545328340        4.5444741350
 Br         8.2860451123       -0.1399334772        4.9872901925
 Br         6.2412314072        2.1692191398        5.7767875787
 Br         4.4450012180       -1.0929522952        7.0182245169
  C         9.6050055399        2.8728000265        7.5122147267
  N         9.7278105873        2.1070742316        6.2628833478
  H         9.0851586340        2.5427348766        5.5614916882
  H         9.4763214275        1.1008555759        6.4260853528
  H        10.6686092550        2.1786776730        5.8442286480
  H         9.8546061314        3.9148077851        7.2788565712
  H        10.2258533671        2.3772958242        8.2811420066
  H         8.5618683811        2.8105117796        7.8318993394
 Pb        -0.3322536066        4.6807821056        4.6877141898
 Br         2.5956046888        4.5149949294        4.1123360560
 Br        -1.1625370308        7.1598240686        5.7535971365
 Br         0.8290698628        3.9113051674        7.1140830450
  C         1.9342516923        7.3408796074        7.7655421649
  N         1.9207350949        7.2215934522        6.2830682585
  H         1.2839556818        7.9183041086        5.8633112260
  H         1.6135127244        6.2991873733        5.9315265284
  H         2.8566241923        7.4323597776        5.8848092006
  H         1.6477293089        8.3367255172        8.0586261768
  H         2.9280706321        7.1281859174        8.1399700965
  H         1.2555787145        6.6077091482        8.1573390450
 Pb         5.4626350196        4.6160089358        4.6534215286
 Br         8.3557973792        4.6789016884        5.2158251015
 Br         4.6451658489        7.0985339452        3.4741367401
 Br         4.2921906957        5.5889223753        7.0198973087
  C         7.1086683543        6.6501058776        7.4182387196
  N         6.9615837653        7.3249722297        6.1217214269
  H         7.1304152751        8.3491162400        6.2458198569
  H         6.0375849157        7.1288040692        5.6822125926
  H         7.6564085210        6.9343985264        5.4592120143
  H         6.4918280219        7.1859503304        8.1425990323
  H         8.1548977819        6.7470673926        7.7259449708
  H         6.8757788382        5.5871982247        7.2505331510
      96
 i =      136, E =      -806.2644612788
 Pb        -0.3639595419       -0.0816065644       -0.2343269860
 Br         2.6244368185        0.0898701460        0.4507086460
 Br         0.4405703906        2.3436156012        0.9977924280
 Br        -1.3953790172       -1.1131521990        2.1431209384
  C         3.8013732245        1.8269661106        2.8734743180
  N         3.8191598062        2.7578354030        1.7239195390
  H         4.0576439873        3.7317437107        2.0327240251
  H         2.8712409406        2.8166915187        1.3062962381
  H         4.4456071318        2.4190269722        0.9667692740
  H         2.8062349021        1.8669307343        3.3173311877
  H         4.4928814465        2.2363859609        3.6310024747
  H         3.9861889605        0.8258528591        2.4705910170
 Pb         5.5245113095       -0.1001516637       -0.2080726654
 Br         8.3682625935       -0.1719326850       -1.1314270337
 Br         6.2080504980        2.3888510417       -1.2919091062
 Br         6.5516492173        0.7574605258        2.2009715486
  C         9.1016234223        2.3253854791        2.6910333765
  N         8.9173460571        2.1004031325        1.2302020918
  H         9.5745503978        2.7065005240        0.7047606189
  H         7.9580556408        2.3523134881        0.9166885677
  H         9.0833309308        1.1262929252        0.9401786484
  H         8.1403813913        2.3223356715        3.1937423008
  H         9.5832166361        3.2810969751        2.8297434850
  H         9.6953993213        1.5231823017        3.0816744627
 Pb        -0.3370539235        4.8339793329       -0.0849257847
 Br         2.5344830735        4.9522121622        0.2882116938
 Br        -1.1017473871        7.2790575072       -1.3177264154
 Br        -1.4777316498        5.6994053206        2.3024118298
  C         1.3322322660        6.6585622507        2.6548360738
  N         1.2341123126        7.5745726273        1.4938199566
  H         1.1078484975        8.5532973880        1.8324378053
  H         0.4808591494        7.2831468930        0.8349820964
  H         2.1133679939        7.5683647586        0.9590714884
  H         0.7190384649        7.0611631411        3.4584163377
  H         2.3675886228        6.6750366499        2.9878413850
  H         1.0660319921        5.6491030356        2.3277736733
 Pb         5.4320434771        4.8745236657       -0.1436988548
 Br         8.3349273419        4.8045729120       -0.3811684223
 Br         4.6376415414        7.3409685185        0.9565971987
 Br         6.5444281204        3.8509116609        2.2163564407
  C         7.5727056830        7.3167526542        2.6680641581
  N         7.7613584065        7.4087045825        1.1998604393
  H         7.9135873794        8.3745725245        0.8678427755
  H         6.9285559453        7.0330376074        0.7119863930
  H         8.5605809709        6.8324601542        0.8850245379
  H         6.8704392378        8.0696926468        2.9575875005
  H         8.5123949709        7.5244578279        3.1702912754
  H         7.2235923099        6.3259842576        2.9279697904
 Pb        -0.3555473371       -0.2934048918        4.5552064739
 Br         2.4709660546       -0.5287651951        3.9971824414
 Br         0.4487641921        2.2172536071        3.5167419244
 Br         0.6701738907        0.7174207539        6.9562517847
  C         3.2272791379        2.2271299877        7.6599532927
  N         3.1593683041        2.1539205742        6.1762098037
  H         3.3826816283        3.0498857349        5.7197199078
  H         2.2088074585        1.8838247952        5.8696123597
  H         3.7965737794        1.4304401342        5.7891757291
  H         2.2331982254        2.1532602267        8.0854104936
  H         3.6917541815        3.1376661142        7.9722129661
  H         3.7818460861        1.3789752385        7.9980390842
 Pb         5.3814708381       -0.2600026420        4.5398780313
 Br         8.2924093044       -0.1523222678        4.9894915796
 Br         6.2444647537        2.1718826681        5.7712729640
 Br         4.4509467758       -1.1029371708        7.0109166726
  C         9.5919897874        2.8632419279        7.4969896124
  N         9.7309440001        2.1093271826        6.2436412772
  H         9.0947863493        2.5446379332        5.5411737963
  H         9.4773028124        1.1115243113        6.3925782942
  H        10.6790608107        2.1800522566        5.8428273629
  H         9.8252214165        3.9079798497        7.2728047702
  H        10.2226977304        2.3883937260        8.2566488620
  H         8.5542945721        2.7805228686        7.8078671670
 Pb        -0.3331272406        4.6902419548        4.6710846365
 Br         2.5955701400        4.5271245981        4.1012361414
 Br        -1.1513092147        7.1705295072        5.7378843642
 Br         0.8202982913        3.9069187019        7.0959042833
  C         1.9268973592        7.3502552890        7.7498627512
  N         1.9272406757        7.2304543258        6.2724317056
  H         1.2785815596        7.9237090282        5.8427150194
  H         1.6215801173        6.3031587068        5.9265781474
  H         2.8592637040        7.4275890546        5.8773676898
  H         1.6371545345        8.3516281589        8.0421103904
  H         2.9162597543        7.1456005442        8.1291285201
  H         1.2556699193        6.6151297521        8.1453592756
 Pb         5.4646777253        4.6222109627        4.6462369719
 Br         8.3564448721        4.6889721907        5.1974010244
 Br         4.6487696199        7.1079044964        3.4729564333
 Br         4.2892971847        5.5905400503        7.0111775618
  C         7.1080828860        6.6468624902        7.4043238869
  N         6.9616293852        7.3214354741        6.1088752876
  H         7.1337286377        8.3423886075        6.2447670366
  H         6.0343505981        7.1289386198        5.6673311513
  H         7.6615884584        6.9371119702        5.4479020294
  H         6.4971952943        7.1785784763        8.1319850380
  H         8.1560483132        6.7413358959        7.7050117558
  H         6.8773314886        5.5846718571        7.2364014938
      96
 i =      137, E =      -806.2655212515
 Pb        -0.3630867507       -0.0769333221       -0.2356974289
 Br         2.6234628441        0.0896793070        0.4522499636
 Br         0.4388827313        2.3481602563        0.9937211147
 Br        -1.4057735448       -1.1092434308        2.1414478163
  C         3.8170956328        1.8140827768        2.8667881048
  N         3.8369359371        2.7299691250        1.7064835624
  H         4.0508545151        3.7102320834        2.0215114469
  H         2.8956735834        2.7680068564        1.2661973253
  H         4.4886481065        2.4020975798        0.9585353891
  H         2.8149629649        1.8551247488        3.3012058786
  H         4.5034741031        2.2302654760        3.6255345656
  H         4.0060216180        0.8066917780        2.4709134342
 Pb         5.5238828290       -0.0989175178       -0.2006207938
 Br         8.3675557372       -0.1706401360       -1.1281609441
 Br         6.2108858542        2.3900305535       -1.2874976363
 Br         6.5760420011        0.7485125618        2.2027322883
  C         9.1072771292        2.3276586724        2.6914048740
  N         8.9204660276        2.1107274371        1.2300423351
  H         9.5781597875        2.7153942539        0.7058918372
  H         7.9676381828        2.3647771398        0.9175928690
  H         9.0811923437        1.1359110744        0.9358565971
  H         8.1496693025        2.3395922600        3.1969838168
  H         9.5967671725        3.2800707814        2.8288987059
  H         9.6938575160        1.5201656959        3.0836181455
 Pb        -0.3364030342        4.8378069226       -0.0838072474
 Br         2.5348922511        4.9523137896        0.3026949477
 Br        -1.1011665265        7.2856891430       -1.3142598205
 Br        -1.4796435576        5.7029174799        2.3009572431
  C         1.3268307437        6.6727242670        2.6532351775
  N         1.2206136313        7.5801615174        1.4887970996
  H         1.0967962932        8.5614931948        1.8227020574
  H         0.4623790216        7.2827777467        0.8367870743
  H         2.0971317741        7.5718326647        0.9454200004
  H         0.7111930177        7.0701124504        3.4558538746
  H         2.3600112364        6.6970483162        2.9855673226
  H         1.0720365465        5.6605618764        2.3264579873
 Pb         5.4323066937        4.8792711930       -0.1456218585
 Br         8.3356168713        4.8139540830       -0.3925803529
 Br         4.6390502666        7.3430047054        0.9545193118
 Br         6.5512959136        3.8463993963        2.2116720380
  C         7.5745257879        7.3149878708        2.6646377614
  N         7.7600133564        7.4132617097        1.1979469993
  H         7.9199749250        8.3786484455        0.8673219416
  H         6.9253687049        7.0441592235        0.7070128546
  H         8.5548086160        6.8284800338        0.8831144361
  H         6.8710335850        8.0670763118        2.9588542307
  H         8.5134035584        7.5244644921        3.1660188473
  H         7.2251883910        6.3231091699        2.9246861268
 Pb        -0.3533249766       -0.2942542935        4.5523608702
 Br         2.4737396349       -0.5315101356        3.9935812619
 Br         0.4549691480        2.2167441695        3.5212731854
 Br         0.6768743860        0.7163006556        6.9511261271
  C         3.2295240548        2.2323316174        7.6575907412
  N         3.1565570184        2.1631402014        6.1759886471
  H         3.3876152588        3.0551093850        5.7179516663
  H         2.2059356672        1.8951720564        5.8673079654
  H         3.7902197765        1.4377154260        5.7914499586
  H         2.2394968755        2.1618483931        8.0897572436
  H         3.6887355933        3.1550765399        7.9680255341
  H         3.7889360216        1.3877453664        7.9997169237
 Pb         5.3837382071       -0.2650355963        4.5362686628
 Br         8.2966678456       -0.1573638545        4.9966715610
 Br         6.2459439152        2.1677072040        5.7634171051
 Br         4.4376911473       -1.0973775636        7.0092222942
  C         9.5935704971        2.8709286208        7.4877375609
  N         9.7316812179        2.1056019657        6.2416187986
  H         9.0938763718        2.5279192543        5.5343813986
  H         9.4827768862        1.1068581884        6.4051368243
  H        10.6803279582        2.1754361111        5.8430009366
  H         9.8463543714        3.9148364197        7.2533264478
  H        10.2127057753        2.3931965857        8.2512143632
  H         8.5414847002        2.8154457553        7.7976130628
 Pb        -0.3301017642        4.6899656238        4.6677178412
 Br         2.5980011931        4.5232458699        4.0825503177
 Br        -1.1490864622        7.1718117280        5.7286967426
 Br         0.8268469051        3.9086659675        7.0923900118
  C         1.9266505292        7.3453108571        7.7509760578
  N         1.9202311657        7.2317509281        6.2725605964
  H         1.2665257371        7.9178521408        5.8519484831
  H         1.6279254531        6.2971822836        5.9217207237
  H         2.8481440966        7.4445448234        5.8728623146
  H         1.6401123705        8.3423132836        8.0464414163
  H         2.9156851121        7.1287492017        8.1306631982
  H         1.2548593427        6.6135791142        8.1438669088
 Pb         5.4647170328        4.6178096522        4.6407247816
 Br         8.3567931554        4.6907776683        5.1946011848
 Br         4.6475188495        7.1056667392        3.4731856675
 Br         4.2869803777        5.5914725811        7.0032185422
  C         7.0996248905        6.6576695274        7.3986342092
  N         6.9453714664        7.3253313481        6.0996945138
  H         7.1190085377        8.3451307339        6.2375771085
  H         6.0160092876        7.1281500552        5.6636401644
  H         7.6470199319        6.9407374077        5.4403405979
  H         6.4891541694        7.1903876238        8.1278248962
  H         8.1454262864        6.7610491093        7.6995765281
  H         6.8748636842        5.5933592602        7.2357391628
      96
 i =      138, E =      -806.2661850645
 Pb        -0.3622498219       -0.0739379371       -0.2418681220
 Br         2.6252448953        0.0874823493        0.4519573308
 Br         0.4415140036        2.3516424532        0.9865162005
 Br        -1.4234555606       -1.0961730622        2.1302777637
  C         3.8355017875        1.8133998118        2.8695704455
  N         3.8475517295        2.7245463143        1.7130296200
  H         4.0324612358        3.7078610677        2.0320479311
  H         2.9145492417        2.7383549307        1.2606998104
  H         4.5148361707        2.4197504897        0.9697361363
  H         2.8295578083        1.8266653244        3.2943842256
  H         4.5177635948        2.2263249933        3.6294563328
  H         4.0383943227        0.8106240886        2.4603576903
 Pb         5.5239585257       -0.1065040107       -0.1923006928
 Br         8.3657944215       -0.1734057730       -1.1351981903
 Br         6.2187245703        2.3856928938       -1.2808763923
 Br         6.6090002606        0.7331578529        2.2051277176
  C         9.1143725216        2.3324333672        2.6934768901
  N         8.9310206771        2.1209882544        1.2325436564
  H         9.5974627029        2.7229980254        0.7081681642
  H         7.9819236405        2.3904166909        0.9206111742
  H         9.0828495571        1.1422446532        0.9342482581
  H         8.1583049396        2.3528804713        3.1998146758
  H         9.6071021072        3.2824397000        2.8327699545
  H         9.6986752981        1.5231465652        3.0921675048
 Pb        -0.3347485578        4.8439097106       -0.0852025628
 Br         2.5355494351        4.9570344490        0.3226157248
 Br        -1.1006796743        7.2918946420       -1.3175926148
 Br        -1.4933737140        5.7082936417        2.2955287482
  C         1.3080477944        6.6973974201        2.6540267943
  N         1.1975878299        7.5965230069        1.4842901733
  H         1.0800511177        8.5842079863        1.8123157365
  H         0.4357069726        7.2958599202        0.8378012316
  H         2.0742087505        7.5834218071        0.9365456777
  H         0.6872716746        7.0975053268        3.4507416691
  H         2.3414491163        6.7225202208        2.9922027810
  H         1.0559011347        5.6800527188        2.3285568819
 Pb         5.4351352868        4.8769365244       -0.1460320041
 Br         8.3355354145        4.8174047054       -0.4038824165
 Br         4.6405255606        7.3411799157        0.9542696419
 Br         6.5584580509        3.8365358547        2.2096091885
  C         7.5741610023        7.3173015586        2.6611450036
  N         7.7495069547        7.4189306469        1.1971422714
  H         7.9185285054        8.3811966230        0.8600174321
  H         6.9128608490        7.0492743766        0.7085505651
  H         8.5385713838        6.8178470023        0.8804367406
  H         6.8714580043        8.0702675580        2.9581855063
  H         8.5126639470        7.5273069563        3.1595310279
  H         7.2252549724        6.3249886612        2.9232252217
 Pb        -0.3503417724       -0.2965699881        4.5376323911
 Br         2.4769692311       -0.5381651649        3.9793667195
 Br         0.4692141873        2.2175491900        3.5129675711
 Br         0.6927792862        0.7123830376        6.9334662245
  C         3.2391887938        2.2292087483        7.6572008140
  N         3.1575382188        2.1732608739        6.1754862559
  H         3.4025623899        3.0673822188        5.7113445731
  H         2.2106011934        1.9089938838        5.8609116563
  H         3.7894841530        1.4527677165        5.7869248885
  H         2.2492785755        2.1545302957        8.0900049665
  H         3.6912501804        3.1593240400        7.9733421615
  H         3.8046946924        1.3871647436        7.9901294120
 Pb         5.3854202996       -0.2641789287        4.5348249488
 Br         8.2998305654       -0.1622265301        5.0061345284
 Br         6.2476164502        2.1674190730        5.7559652841
 Br         4.4244818407       -1.0929063939        7.0048613588
  C         9.5895827033        2.8817271169        7.4674021276
  N         9.7366774493        2.1059664846        6.2295000569
  H         9.1077532669        2.5137222785        5.5128111494
  H         9.4964221544        1.1086997351        6.3997371278
  H        10.6893613932        2.1800051061        5.8377178185
  H         9.8470733531        3.9207224272        7.2261333298
  H        10.2004734877        2.3997365146        8.2442753976
  H         8.5432213950        2.8368037761        7.7725422544
 Pb        -0.3240721902        4.6914213790        4.6568576344
 Br         2.5993832559        4.5285121304        4.0634209482
 Br        -1.1541550320        7.1756169223        5.7152911848
 Br         0.8432422517        3.9122870667        7.0815549803
  C         1.9268022735        7.3392935933        7.7410691659
  N         1.9130817016        7.2230511280        6.2607112723
  H         1.2524139265        7.8969884731        5.8475172714
  H         1.6314822844        6.2897567193        5.9134584818
  H         2.8421633364        7.4594903299        5.8587757205
  H         1.6471698782        8.3441054710        8.0367101054
  H         2.9137942426        7.1114768335        8.1250924240
  H         1.2375468868        6.6113434393        8.1370133316
 Pb         5.4622918186        4.6169113654        4.6344658825
 Br         8.3570637899        4.6933562068        5.1873566335
 Br         4.6450725409        7.1103761967        3.4702274352
 Br         4.2802227408        5.5887548046        6.9946831149
  C         7.0903699966        6.6619742363        7.3853707079
  N         6.9337154586        7.3319672901        6.0873405921
  H         7.1019517842        8.3512744427        6.2218872886
  H         6.0048910016        7.1331297731        5.6551930952
  H         7.6306683097        6.9440362802        5.4233804809
  H         6.4749086344        7.1943124552        8.1125435025
  H         8.1363557355        6.7754770935        7.6858785733
  H         6.8685116208        5.5950106043        7.2210258453
      96
 i =      139, E =      -806.2667441448
 Pb        -0.3649430020       -0.0710253852       -0.2461566525
 Br         2.6212053623        0.0897111809        0.4575852571
 Br         0.4402334361        2.3566613372        0.9825353804
 Br        -1.4354616998       -1.0916198354        2.1226243622
  C         3.8499355624        1.8118878891        2.8628420507
  N         3.8606382491        2.7217959180        1.7052123048
  H         4.0207790895        3.7088445677        2.0215616776
  H         2.9286589933        2.7188434902        1.2449179775
  H         4.5360611461        2.4223309296        0.9679174053
  H         2.8408157263        1.8220917188        3.2860368472
  H         4.5311069400        2.2332226903        3.6210570753
  H         4.0560557596        0.8053555087        2.4562705503
 Pb         5.5216398083       -0.1020931073       -0.1851003286
 Br         8.3611146879       -0.1725895973       -1.1374282306
 Br         6.2192328853        2.3886444081       -1.2733452219
 Br         6.6216573513        0.7253474436        2.2084647957
  C         9.1177272131        2.3344804962        2.6943436606
  N         8.9388443991        2.1231770019        1.2327995676
  H         9.6019963333        2.7235795012        0.7115372107
  H         7.9894682868        2.4048137277        0.9222488444
  H         9.0876645038        1.1472592171        0.9311433935
  H         8.1585481058        2.3663946598        3.1996727287
  H         9.6175576718        3.2820796657        2.8319740227
  H         9.6910157286        1.5191547257        3.0960825587
 Pb        -0.3351568983        4.8524954625       -0.0866094303
 Br         2.5340090553        4.9662952182        0.3287516186
 Br        -1.1059912938        7.3002326508       -1.3196748978
 Br        -1.4985436095        5.7093170962        2.2927811329
  C         1.2950305801        6.7073599436        2.6572652592
  N         1.1878677668        7.6040965448        1.4851085608
  H         1.0753168536        8.5932240059        1.8088048455
  H         0.4234388080        7.3068603157        0.8414884762
  H         2.0599582390        7.5843383046        0.9327715017
  H         0.6755435708        7.1114406698        3.4515915096
  H         2.3300591375        6.7306571309        2.9926759557
  H         1.0455519254        5.6880421838        2.3307962543
 Pb         5.4334838133        4.8824094941       -0.1456961517
 Br         8.3329337669        4.8228005760       -0.4080955504
 Br         4.6382721591        7.3487656799        0.9547781641
 Br         6.5602206735        3.8412814275        2.2055706844
  C         7.5718693264        7.3207161717        2.6634270714
  N         7.7443038759        7.4239858925        1.1985751022
  H         7.9198140277        8.3856326551        0.8583804938
  H         6.9061134588        7.0577676467        0.7102203897
  H         8.5293202138        6.8209077463        0.8782231633
  H         6.8666034548        8.0706657950        2.9617878595
  H         8.5116402774        7.5301648928        3.1606078166
  H         7.2220463382        6.3290667187        2.9211582800
 Pb        -0.3472928624       -0.2994533988        4.5288603485
 Br         2.4808302717       -0.5368179283        3.9734575285
 Br         0.4742463150        2.2163212240        3.5047768511
 Br         0.6984860095        0.7081228537        6.9204031254
  C         3.2373559710        2.2325565505        7.6500691801
  N         3.1648294840        2.1816415243        6.1653445750
  H         3.4090700667        3.0751931819        5.7070508620
  H         2.2127483536        1.9222720169        5.8537660056
  H         3.7923702455        1.4536672044        5.7750805367
  H         2.2479902494        2.1499539863        8.0867540926
  H         3.6915245814        3.1515840944        7.9710173696
  H         3.8146798907        1.3888596412        7.9808597136
 Pb         5.3878659699       -0.2660631932        4.5317903697
 Br         8.3034972093       -0.1685650915        5.0058119105
 Br         6.2499701775        2.1661727556        5.7497017716
 Br         4.4156469972       -1.0886306791        7.0021163534
  C         9.5918151356        2.8857177907        7.4539220095
  N         9.7358011087        2.1040045707        6.2188424762
  H         9.1142810466        2.4994679798        5.4977975550
  H         9.4987753107        1.1022606150        6.3976791743
  H        10.6916122413        2.1820492372        5.8305443106
  H         9.8587918297        3.9308695066        7.2118057061
  H        10.1996082743        2.4005444295        8.2310575479
  H         8.5416480183        2.8474652336        7.7561521784
 Pb        -0.3186915475        4.6914074978        4.6484868357
 Br         2.6029011845        4.5281796290        4.0486908471
 Br        -1.1522858142        7.1782987785        5.7044638353
 Br         0.8456745976        3.9184772769        7.0742598454
  C         1.9252914701        7.3422889708        7.7360188856
  N         1.9116573207        7.2285439089        6.2539864349
  H         1.2319029019        7.8955738487        5.8398263773
  H         1.6380165522        6.2897695433        5.9091711461
  H         2.8340906732        7.4709283758        5.8475100416
  H         1.6404467413        8.3350374369        8.0324273971
  H         2.9128031598        7.1129506134        8.1196902697
  H         1.2433963802        6.6161551090        8.1231445606
 Pb         5.4647410087        4.6166995809        4.6274256845
 Br         8.3593019186        4.6979349222        5.1814975797
 Br         4.6410977894        7.1136159962        3.4696951695
 Br         4.2755608895        5.5915718432        6.9839545472
  C         7.0845806875        6.6699274934        7.3737172401
  N         6.9235803585        7.3366948373        6.0756808000
  H         7.0899553086        8.3567279805        6.2129418782
  H         5.9921542956        7.1357213222        5.6495265269
  H         7.6201335683        6.9500792436        5.4113341988
  H         6.4677571383        7.1989598341        8.1017405553
  H         8.1302542085        6.7903895247        7.6742159088
  H         6.8682051208        5.6011467076        7.2113184749
      96
 i =      140, E =      -806.2667835566
 Pb        -0.3670648042       -0.0632153972       -0.2483373991
 Br         2.6151928931        0.0918261010        0.4650508373
 Br         0.4376422060        2.3671323771        0.9745569938
 Br        -1.4456376428       -1.0882540144        2.1168076020
  C         3.8641320314        1.8056497439        2.8497214225
  N         3.8735544399        2.7244198751        1.6940403551
  H         4.0121642296        3.7148028230        2.0118887552
  H         2.9443970200        2.7048279786        1.2281635162
  H         4.5520499801        2.4296634499        0.9591692004
  H         2.8619662575        1.8257742948        3.2762339789
  H         4.5423912073        2.2332819877        3.6069772908
  H         4.0630445405        0.7985472250        2.4467551722
 Pb         5.5175943004       -0.0964420075       -0.1773956127
 Br         8.3534463627       -0.1661937243       -1.1317715806
 Br         6.2195585206        2.3932649135       -1.2645052254
 Br         6.6302604246        0.7174080368        2.2122116536
  C         9.1229918399        2.3424258642        2.6974392500
  N         8.9393203318        2.1341132949        1.2361571729
  H         9.6054585792        2.7324684703        0.7142699007
  H         7.9946229989        2.4215450807        0.9290429278
  H         9.0796423992        1.1554286980        0.9268920021
  H         8.1591804127        2.3773576652        3.2012645742
  H         9.6247486007        3.2841481394        2.8347163275
  H         9.6859035798        1.5236793046        3.0977894642
 Pb        -0.3375415727        4.8658892412       -0.0876425513
 Br         2.5308357709        4.9812317713        0.3386451128
 Br        -1.1114340668        7.3149672901       -1.3162762331
 Br        -1.5068110197        5.7120568912        2.2924995219
  C         1.2839563174        6.7168482435        2.6640807692
  N         1.1825402502        7.6141264039        1.4905803157
  H         1.0743173933        8.6067190380        1.8056054709
  H         0.4113395161        7.3197345033        0.8554042922
  H         2.0464696471        7.5749116148        0.9321797895
  H         0.6681385256        7.1234982965        3.4602657675
  H         2.3157821373        6.7447456225        2.9972347224
  H         1.0412561057        5.6970944475        2.3367778656
 Pb         5.4282025398        4.8927115453       -0.1431505464
 Br         8.3265190292        4.8312660455       -0.4173851636
 Br         4.6286434686        7.3596514067        0.9557958642
 Br         6.5626257939        3.8499541454        2.2018786426
  C         7.5626917591        7.3257042852        2.6629293546
  N         7.7350497139        7.4273542104        1.1962157768
  H         7.9154877797        8.3883541508        0.8585594820
  H         6.8931195963        7.0669910896        0.7105904225
  H         8.5180825678        6.8288366623        0.8747317444
  H         6.8581697461        8.0754303522        2.9635780276
  H         8.5021424596        7.5322980594        3.1621905761
  H         7.2076978471        6.3346282739        2.9184268200
 Pb        -0.3450418172       -0.3047340674        4.5199300062
 Br         2.4823577168       -0.5355651823        3.9649363128
 Br         0.4782075415        2.2140442973        3.4992780818
 Br         0.7047646061        0.7020556155        6.9073374134
  C         3.2402376261        2.2313240324        7.6432077499
  N         3.1675153762        2.1893759857        6.1555687837
  H         3.4099152944        3.0822942527        5.7054768740
  H         2.2109911441        1.9393344497        5.8467803465
  H         3.7887484111        1.4545905779        5.7596226745
  H         2.2511854072        2.1382221619        8.0804328122
  H         3.6893805849        3.1540693649        7.9703969013
  H         3.8199005032        1.3894634575        7.9615802180
 Pb         5.3854536751       -0.2742594059        4.5280933167
 Br         8.3026263793       -0.1756846388        5.0019112164
 Br         6.2500216212        2.1618075523        5.7467092666
 Br         4.4092516881       -1.0859059889        6.9991833540
  C         9.5905920908        2.8905795037        7.4388839116
  N         9.7432495002        2.1049371101        6.2082443726
  H         9.1174003464        2.4868793655        5.4768407785
  H         9.5107706197        1.0961355878        6.3916633214
  H        10.6963730892        2.1785927050        5.8248570132
  H         9.8597475026        3.9276961919        7.1992868569
  H        10.1954947144        2.4021923529        8.2129670010
  H         8.5359111568        2.8534032386        7.7365539402
 Pb        -0.3137795196        4.6916149195        4.6410899018
 Br         2.6038022346        4.5262919148        4.0296348579
 Br        -1.1475303013        7.1820520592        5.6924939709
 Br         0.8499637297        3.9284804429        7.0690735202
  C         1.9188327777        7.3415127473        7.7261167371
  N         1.9077223520        7.2383909068        6.2456539811
  H         1.2217615251        7.8968364891        5.8350741216
  H         1.6484846797        6.2919013813        5.8995249418
  H         2.8232034644        7.4853045294        5.8405538604
  H         1.6395839949        8.3428430636        8.0271066967
  H         2.9006054519        7.1151376205        8.1138919631
  H         1.2334115852        6.6189107755        8.1105811592
 Pb         5.4648270738        4.6148866416        4.6213529178
 Br         8.3580681228        4.7035494767        5.1788954618
 Br         4.6361377235        7.1141354167        3.4720287004
 Br         4.2680354979        5.5944732205        6.9735532262
  C         7.0788424949        6.6829821069        7.3620072570
  N         6.9191110286        7.3452657112        6.0623455698
  H         7.0874670705        8.3661898901        6.2019542934
  H         5.9812053488        7.1469083785        5.6457670669
  H         7.6105324577        6.9585132455        5.3942169283
  H         6.4625378443        7.2103572053        8.0910694656
  H         8.1229203058        6.8043372353        7.6612452939
  H         6.8640549425        5.6153300191        7.1987660524
      96
 i =      141, E =      -806.2678169231
 Pb        -0.3692573768       -0.0565384911       -0.2493228452
 Br         2.6090538682        0.0944218657        0.4709191187
 Br         0.4386434176        2.3737848808        0.9716075498
 Br        -1.4509198716       -1.0829306690        2.1114897949
  C         3.8805036199        1.8076959497        2.8390849337
  N         3.8841420181        2.7261482890        1.6819712791
  H         4.0141077128        3.7200279121        2.0063605360
  H         2.9564126775        2.6945031316        1.2139320220
  H         4.5670334672        2.4361555597        0.9509465690
  H         2.8812566239        1.8330223191        3.2682656210
  H         4.5591515325        2.2345995957        3.5959690481
  H         4.0719455980        0.7992517370        2.4400802333
 Pb         5.5133392658       -0.0920547984       -0.1719650319
 Br         8.3457344878       -0.1595421529       -1.1288456459
 Br         6.2196462710        2.3983834241       -1.2586667987
 Br         6.6400199751        0.7146148469        2.2151625608
  C         9.1220569434        2.3431715670        2.6984504755
  N         8.9439104568        2.1357862839        1.2376748503
  H         9.6044171060        2.7304026238        0.7194235446
  H         7.9982229317        2.4315436191        0.9370513001
  H         9.0810455238        1.1646884167        0.9252321417
  H         8.1605135266        2.3908327967        3.1983676697
  H         9.6257573065        3.2868245839        2.8366472221
  H         9.6784825559        1.5205698405        3.1046243214
 Pb        -0.3409840958        4.8755619643       -0.0865208442
 Br         2.5274248392        4.9946627380        0.3496216072
 Br        -1.1160949105        7.3234838976       -1.3125174121
 Br        -1.5151460639        5.7101618942        2.2939680318
  C         1.2777874143        6.7222915241        2.6719050010
  N         1.1759192700        7.6180989702        1.4984973840
  H         1.0765274300        8.6134259210        1.8113911891
  H         0.3986046319        7.3309373897        0.8686312686
  H         2.0367209095        7.5670660845        0.9368311455
  H         0.6630896241        7.1315364380        3.4692020134
  H         2.3067730317        6.7519063798        3.0081517047
  H         1.0311851368        5.7020225700        2.3437896312
 Pb         5.4245051067        4.9021343857       -0.1411907700
 Br         8.3216857640        4.8335795336       -0.4240164146
 Br         4.6188340011        7.3669656126        0.9585067709
 Br         6.5688851535        3.8542816513        2.2014869953
  C         7.5525141392        7.3267451020        2.6633593801
  N         7.7275481582        7.4290107417        1.1965058102
  H         7.9080314812        8.3878127659        0.8630966657
  H         6.8819385742        7.0722435714        0.7152702952
  H         8.5078743423        6.8299871036        0.8728184396
  H         6.8525052307        8.0789316334        2.9667257293
  H         8.4917253157        7.5283306926        3.1651618266
  H         7.1989755987        6.3364017022        2.9165927592
 Pb        -0.3451565119       -0.3122012432        4.5104897587
 Br         2.4804212550       -0.5343277057        3.9542620493
 Br         0.4840278960        2.2083536204        3.4907466790
 Br         0.7148916289        0.6967581455        6.8961973571
  C         3.2412650238        2.2285422644        7.6378095631
  N         3.1648221227        2.1966173584        6.1478623478
  H         3.4149053013        3.0911852837        5.7072307447
  H         2.2089518552        1.9556041231        5.8361931580
  H         3.7847914475        1.4639101801        5.7489041473
  H         2.2527243521        2.1255598818        8.0728083342
  H         3.6855501496        3.1488269903        7.9753675569
  H         3.8212335938        1.3864826839        7.9490284072
 Pb         5.3791503919       -0.2783657624        4.5265415604
 Br         8.2990904695       -0.1797623608        5.0013477444
 Br         6.2510893678        2.1596261052        5.7443087970
 Br         4.4018724509       -1.0840301786        6.9980038587
  C         9.5902700767        2.8856423528        7.4288215208
  N         9.7524083973        2.0987001660        6.2025657577
  H         9.1198690780        2.4694043429        5.4648305211
  H         9.5232643586        1.1003040295        6.3827504265
  H        10.7035968682        2.1754171703        5.8174886896
  H         9.8622522818        3.9281621412        7.1897356140
  H        10.1902805237        2.4018854498        8.1994153942
  H         8.5381743176        2.8443729120        7.7215111221
 Pb        -0.3111776655        4.6868161415        4.6353944271
 Br         2.6040429468        4.5235361524        4.0174933690
 Br        -1.1468927502        7.1786262465        5.6865601781
 Br         0.8593227034        3.9352369172        7.0667201699
  C         1.9146046008        7.3455325741        7.7192346904
  N         1.9056461902        7.2410769881        6.2370121104
  H         1.2118408774        7.8918465054        5.8293003185
  H         1.6563048990        6.3004636348        5.8897923541
  H         2.8193307822        7.5044766192        5.8321856391
  H         1.6343542214        8.3429848178        8.0225794887
  H         2.8972674902        7.1187330822        8.1091059122
  H         1.2226854283        6.6225387221        8.1062850199
 Pb         5.4653680651        4.6132611832        4.6221034400
 Br         8.3570629913        4.7026454258        5.1801870785
 Br         4.6297320525        7.1128060600        3.4722851659
 Br         4.2615136294        5.5937189116        6.9691087396
  C         7.0762447459        6.6887628651        7.3542591855
  N         6.9144884193        7.3491652034        6.0545246126
  H         7.0865796198        8.3707342582        6.1957639536
  H         5.9728024657        7.1522843759        5.6465238954
  H         7.5997626409        6.9647468448        5.3816429735
  H         6.4579714096        7.2149203457        8.0809576191
  H         8.1187602760        6.8095523841        7.6536522492
  H         6.8593135388        5.6232676652        7.1885648073
      96
 i =      142, E =      -806.2682833503
 Pb        -0.3680115435       -0.0499015927       -0.2495723232
 Br         2.6063801243        0.0971335537        0.4762139803
 Br         0.4474615699        2.3786616309        0.9671180132
 Br        -1.4615827370       -1.0759800042        2.1058573312
  C         3.8980966739        1.8135302674        2.8313854690
  N         3.8987374799        2.7271077203        1.6731852418
  H         4.0202863372        3.7230179086        1.9980074153
  H         2.9717258874        2.6853699784        1.2057095872
  H         4.5848765023        2.4446826036        0.9435636855
  H         2.9006198006        1.8397712267        3.2630278571
  H         4.5832111305        2.2325072763        3.5838062513
  H         4.0856885795        0.8054321789        2.4246775295
 Pb         5.5095938170       -0.0875374495       -0.1662848294
 Br         8.3397077791       -0.1498839489       -1.1332706426
 Br         6.2228071628        2.4065487624       -1.2514676902
 Br         6.6576699676        0.7130733176        2.2179101830
  C         9.1253629583        2.3463888365        2.6994835638
  N         8.9472014435        2.1396699698        1.2389657499
  H         9.6279077315        2.7294081423        0.7145933445
  H         8.0025999790        2.4445537917        0.9430671734
  H         9.0766568933        1.1666819669        0.9260871555
  H         8.1606756894        2.4012592220        3.1902823620
  H         9.6318247533        3.2875458419        2.8404183423
  H         9.6763809548        1.5178335980        3.1106380293
 Pb        -0.3452609189        4.8827679009       -0.0815056490
 Br         2.5240199606        5.0072095447        0.3654947657
 Br        -1.1247398148        7.3276651889       -1.3045555162
 Br        -1.5258444314        5.7049749597        2.2987433722
  C         1.2648948791        6.7181799697        2.6856392478
  N         1.1647838525        7.6181004515        1.5151462456
  H         1.0844106998        8.6167193938        1.8282674221
  H         0.3801534436        7.3504167638        0.8850617449
  H         2.0217941787        7.5577226753        0.9464322209
  H         0.6497655256        7.1344704366        3.4797460909
  H         2.2952699482        6.7506002580        3.0235114934
  H         1.0152477408        5.7007555411        2.3500970796
 Pb         5.4210747071        4.9120387907       -0.1370493288
 Br         8.3162509633        4.8301499365       -0.4321620758
 Br         4.6032886887        7.3735540717        0.9615277768
 Br         6.5794644010        3.8626192563        2.2033190456
  C         7.5382367603        7.3239969541        2.6637852199
  N         7.7147397873        7.4301996832        1.2002827489
  H         7.8967619344        8.3879957795        0.8674421082
  H         6.8702445855        7.0744277677        0.7202114918
  H         8.4902628341        6.8237441751        0.8751357230
  H         6.8400456595        8.0758428358        2.9658781855
  H         8.4759738611        7.5205828437        3.1701395454
  H         7.1808103859        6.3319964381        2.9139333095
 Pb        -0.3456430335       -0.3211031232        4.5004370446
 Br         2.4782956297       -0.5346474471        3.9356270474
 Br         0.4936639162        2.1987963037        3.4818399335
 Br         0.7307144857        0.6863666252        6.8837359350
  C         3.2435570451        2.2161965565        7.6293433475
  N         3.1645957391        2.1987363094        6.1392344126
  H         3.4286359012        3.0983262113        5.7077176304
  H         2.2097857856        1.9755713205        5.8202371227
  H         3.7808229167        1.4736735036        5.7316780112
  H         2.2559917022        2.1020324704        8.0570845293
  H         3.6813498183        3.1336166330        7.9793244023
  H         3.8275888858        1.3734983615        7.9332481786
 Pb         5.3728226867       -0.2781835128        4.5236969945
 Br         8.2944601820       -0.1799200458        5.0026279011
 Br         6.2559221257        2.1582831239        5.7414775879
 Br         4.3908236754       -1.0788750519        6.9956463319
  C         9.5999521188        2.8860525159        7.4103661322
  N         9.7710247864        2.0920399158        6.1883178470
  H         9.1317161448        2.4480568093        5.4528538321
  H         9.5430537867        1.0926773437        6.3765330007
  H        10.7213030789        2.1746665853        5.7991120550
  H         9.8658825316        3.9215208099        7.1741196266
  H        10.1913864202        2.3990316162        8.1888773917
  H         8.5516484626        2.8347666359        7.7000007678
 Pb        -0.3053466912        4.6779384838        4.6322221483
 Br         2.6062908664        4.5176089160        4.0115916320
 Br        -1.1517335623        7.1702934272        5.6814411970
 Br         0.8721070355        3.9441987383        7.0647630162
  C         1.9043799170        7.3505538183        7.7102007207
  N         1.9006709588        7.2490352254        6.2283453732
  H         1.1922492994        7.8886613668        5.8185785378
  H         1.6728024147        6.2982250693        5.8776890945
  H         2.8120452974        7.5327361265        5.8252321235
  H         1.6236435698        8.3463785906        8.0145033231
  H         2.8936011243        7.1217775809        8.0978898745
  H         1.2147117885        6.6277363213        8.0969099774
 Pb         5.4660348761        4.6119934263        4.6245882042
 Br         8.3573515438        4.6976065903        5.1848165683
 Br         4.6189507609        7.1100044075        3.4727891578
 Br         4.2500745511        5.5889730067        6.9655449334
  C         7.0682514690        6.6876427819        7.3421619123
  N         6.9032661662        7.3520172837        6.0451159633
  H         7.0843878968        8.3742747162        6.1879583273
  H         5.9598721222        7.1576772855        5.6464851935
  H         7.5810437760        6.9670304046        5.3665545403
  H         6.4470108034        7.2153546375        8.0683796553
  H         8.1129368337        6.8071690739        7.6440487365
  H         6.8535865128        5.6235428644        7.1740127224
      96
 i =      143, E =      -806.2717634355
 Pb        -0.3641029699       -0.0400333112       -0.2530124471
 Br         2.6067615950        0.0973408042        0.4820808158
 Br         0.4609579127        2.3863995583        0.9597250767
 Br        -1.4820006535       -1.0733371985        2.0967201709
  C         3.9254889271        1.8184479621        2.8207233301
  N         3.9171815705        2.7277484648        1.6611128947
  H         4.0303195496        3.7246190229        1.9836338572
  H         2.9952320066        2.6663488068        1.1866255136
  H         4.6131105149        2.4494186971        0.9366130864
  H         2.9286322727        1.8410270965        3.2562365155
  H         4.6195605548        2.2337259071        3.5644647350
  H         4.1134521792        0.8118334975        2.4032236118
 Pb         5.5087094974       -0.0794562031       -0.1643524525
 Br         8.3376454931       -0.1363783504       -1.1371500263
 Br         6.2253793310        2.4175897015       -1.2439995728
 Br         6.6780341611        0.7090148450        2.2128339212
  C         9.1342777546        2.3538594960        2.6991967658
  N         8.9603899772        2.1490201716        1.2381977842
  H         9.6432114688        2.7312185783        0.7181271386
  H         8.0179586558        2.4699149879        0.9452168714
  H         9.0754798815        1.1714872589        0.9236684854
  H         8.1682702666        2.4180216212        3.1835794713
  H         9.6481179662        3.2932180979        2.8408053390
  H         9.6750235328        1.5194175088        3.1125483035
 Pb        -0.3460332138        4.8911782441       -0.0753871048
 Br         2.5209251417        5.0175637760        0.3836967483
 Br        -1.1356638859        7.3353223715       -1.2978683233
 Br        -1.5436286784        5.7019320941        2.3005312411
  C         1.2421495731        6.7177938850        2.6972947472
  N         1.1466970865        7.6185096065        1.5285610763
  H         1.0910531800        8.6195763567        1.8457622075
  H         0.3505498517        7.3630714703        0.9089947715
  H         2.0025169194        7.5354190102        0.9568965927
  H         0.6253180934        7.1353781756        3.4919566777
  H         2.2773458576        6.7463270271        3.0422644640
  H         0.9940989946        5.7030280451        2.3627233891
 Pb         5.4160871517        4.9239213811       -0.1336770654
 Br         8.3117121484        4.8265629607       -0.4461235944
 Br         4.5854951220        7.3838765011        0.9602796694
 Br         6.5952604039        3.8791520851        2.1995392829
  C         7.5254338508        7.3201379325        2.6631513625
  N         7.6922607421        7.4271634362        1.2007260646
  H         7.8881607616        8.3852778259        0.8672219876
  H         6.8475255588        7.0804850267        0.7187839845
  H         8.4643883581        6.8114672443        0.8728428806
  H         6.8275053327        8.0740146037        2.9600961977
  H         8.4650369993        7.5142516561        3.1705032988
  H         7.1649363431        6.3287104224        2.9081067229
 Pb        -0.3446435711       -0.3275219312        4.4897467810
 Br         2.4777270462       -0.5387506127        3.9133392101
 Br         0.5096475868        2.1901764077        3.4712747957
 Br         0.7449931264        0.6725662306        6.8649723718
  C         3.2454021737        2.2029704304        7.6140427160
  N         3.1706588256        2.2084994917        6.1268966853
  H         3.4477662983        3.1117926088        5.7062571765
  H         2.2126009751        2.0070896622        5.8045222885
  H         3.7747762784        1.4776163130        5.7062872694
  H         2.2587769789        2.0714187734        8.0339044521
  H         3.6713406771        3.1236562427        7.9804207643
  H         3.8372532465        1.3612109066        7.9084335559
 Pb         5.3690775628       -0.2791232065        4.5082832060
 Br         8.2910912044       -0.1762062957        4.9963707709
 Br         6.2549232155        2.1524116923        5.7319994103
 Br         4.3768006137       -1.0741411872        6.9825232694
  C         9.6169633352        2.8862921390        7.3890187908
  N         9.7993745384        2.0810239897        6.1742930755
  H         9.1532128855        2.4164950654        5.4398341583
  H         9.5752280904        1.0818773929        6.3766225351
  H        10.7482674405        2.1722828384        5.7810501268
  H         9.8821413455        3.9209115396        7.1481204425
  H        10.1953817453        2.3980950247        8.1804367066
  H         8.5630219929        2.8326440951        7.6650903812
 Pb        -0.2991179973        4.6708611014        4.6248637996
 Br         2.6122039590        4.5044204923        3.9945572690
 Br        -1.1604971010        7.1635285263        5.6739320034
 Br         0.8907263832        3.9538889701        7.0571210363
  C         1.8944206909        7.3448707076        7.6933569948
  N         1.8902963087        7.2458807015        6.2118343912
  H         1.1761780816        7.8675033208        5.8070911794
  H         1.6868188960        6.2945793030        5.8598543342
  H         2.8007438836        7.5616295224        5.8148536767
  H         1.6191466901        8.3447616649        8.0023669212
  H         2.8797072304        7.1185723653        8.0814910251
  H         1.2037977936        6.6248258884        8.0774292117
 Pb         5.4694768366        4.6066919314        4.6184465599
 Br         8.3600198239        4.6863348202        5.1933392753
 Br         4.6093589907        7.1023839666        3.4673882617
 Br         4.2283806995        5.5810118989        6.9515962651
  C         7.0543260098        6.6882205479        7.3275523427
  N         6.8860757143        7.3529747308        6.0304546293
  H         7.0736211550        8.3747882132        6.1666196718
  H         5.9426675247        7.1618643387        5.6384315797
  H         7.5559891314        6.9615290313        5.3461262071
  H         6.4330230344        7.2259447184        8.0507810576
  H         8.0994410598        6.8066899917        7.6293858284
  H         6.8324084702        5.6255285120        7.1588689973
      96
 i =      144, E =      -806.2707672729
 Pb        -0.3629885291       -0.0356116379       -0.2522312685
 Br         2.6063314820        0.0934869903        0.4896902776
 Br         0.4753190893        2.3914523192        0.9544941165
 Br        -1.5009324121       -1.0637765973        2.0897670671
  C         3.9545821785        1.8099738335        2.8072698157
  N         3.9450009714        2.7119735351        1.6399324938
  H         4.0355350797        3.7119744189        1.9636552633
  H         3.0296429969        2.6248690212        1.1463696854
  H         4.6650559507        2.4351231186        0.9309687587
  H         2.9582835151        1.8346909942        3.2431170059
  H         4.6493690410        2.2374785240        3.5468123818
  H         4.1441375958        0.8011516326        2.3895402942
 Pb         5.5078415519       -0.0728113843       -0.1648541166
 Br         8.3366978239       -0.1278138321       -1.1411461553
 Br         6.2248138346        2.4286912097       -1.2410731904
 Br         6.7081145024        0.7040556904        2.2058734624
  C         9.1466595615        2.3646794435        2.6983855223
  N         8.9680723357        2.1648475730        1.2369907154
  H         9.6587327892        2.7419844134        0.7198302871
  H         8.0381359079        2.4950473588        0.9371684450
  H         9.0707717422        1.1845886489        0.9224356448
  H         8.1816258970        2.4417101047        3.1829563517
  H         9.6771303033        3.2927011731        2.8371846696
  H         9.6746579225        1.5228960061        3.1103860820
 Pb        -0.3423225839        4.8970870545       -0.0717374703
 Br         2.5207514448        5.0272109902        0.4009879827
 Br        -1.1414493623        7.3444006020       -1.2867846283
 Br        -1.5577308421        5.7061661524        2.2978941397
  C         1.2242894431        6.7287527743        2.7007672792
  N         1.1216546929        7.6279034612        1.5303976491
  H         1.0845483959        8.6294553236        1.8508757343
  H         0.3169337539        7.3744835714        0.9230981559
  H         1.9740914901        7.5256299608        0.9537232786
  H         0.6004670815        7.1443938347        3.4942700109
  H         2.2582078128        6.7600102455        3.0537769346
  H         0.9769466196        5.7115727686        2.3653193706
 Pb         5.4133252735        4.9374998613       -0.1342004267
 Br         8.3125246136        4.8307519399       -0.4603168458
 Br         4.5764029115        7.3985587884        0.9542538951
 Br         6.6135400606        3.8971606898        2.1928591672
  C         7.5155020796        7.3212365597        2.6598106285
  N         7.6762964716        7.4301503793        1.1963718525
  H         7.8847870659        8.3888016564        0.8668500167
  H         6.8253026917        7.0959757095        0.7122855302
  H         8.4419625585        6.8060281354        0.8625288162
  H         6.8188673766        8.0756849811        2.9589450649
  H         8.4588039353        7.5175261052        3.1621349691
  H         7.1595925082        6.3284663628        2.9055523801
 Pb        -0.3454869691       -0.3314176967        4.4790613930
 Br         2.4758297162       -0.5405027247        3.8985628163
 Br         0.5235883687        2.1871222505        3.4676249724
 Br         0.7689803260        0.6627025987        6.8471402799
  C         3.2481366308        2.2070266983        7.6037823126
  N         3.1772811941        2.2180394430        6.1156061487
  H         3.4675110070        3.1211120653        5.7035346323
  H         2.2129953122        2.0408086082        5.7916045110
  H         3.7693660160        1.4810316896        5.6865578996
  H         2.2594629022        2.0587267973        8.0184108027
  H         3.6671907482        3.1270009847        7.9780098987
  H         3.8445636875        1.3682546389        7.8888270716
 Pb         5.3676778507       -0.2773757209        4.4923023412
 Br         8.2874789650       -0.1744826271        4.9922380864
 Br         6.2566173976        2.1517810435        5.7176118123
 Br         4.3624952236       -1.0625734279        6.9656422300
  C         9.6307395612        2.8944945338        7.3725665934
  N         9.8174774099        2.0732848210        6.1682184143
  H         9.1690278981        2.3874169455        5.4273340364
  H         9.6047115286        1.0699062480        6.3910053525
  H        10.7685633760        2.1700683567        5.7736780382
  H         9.9131665174        3.9289208705        7.1223671318
  H        10.1953652257        2.4037093971        8.1753804255
  H         8.5689004636        2.8588912095        7.6280653900
 Pb        -0.2959475013        4.6719653307        4.6165579858
 Br         2.6187704038        4.4976097530        3.9668977110
 Br        -1.1671828231        7.1664984560        5.6622129140
 Br         0.9081081596        3.9655121644        7.0445408107
  C         1.8906023888        7.3417361044        7.6798707544
  N         1.8853313453        7.2497110724        6.1998805124
  H         1.1424801507        7.8542182695        5.7923346599
  H         1.7065538086        6.2943563087        5.8452188276
  H         2.7827261311        7.5862670831        5.8019705975
  H         1.6212235217        8.3418745515        7.9931386701
  H         2.8724262662        7.1044159914        8.0672782996
  H         1.1896582304        6.6233137649        8.0608762063
 Pb         5.4717633626        4.6086046608        4.6087901862
 Br         8.3639526129        4.6812850481        5.1990908670
 Br         4.6011681095        7.1049057689        3.4597574779
 Br         4.2107368368        5.5763623693        6.9352047335
  C         7.0343810458        6.7025431777        7.3152215298
  N         6.8627559544        7.3566708602        6.0119720946
  H         7.0560578416        8.3779058608        6.1449216045
  H         5.9147779563        7.1665306168        5.6261603458
  H         7.5317709148        6.9579829944        5.3286461361
  H         6.4151402511        7.2467860132        8.0358638703
  H         8.0806239680        6.8212014878        7.6148576190
  H         6.8143719914        5.6375944493        7.1506981109
      96
 i =      145, E =      -806.2717248452
 Pb        -0.3586342461       -0.0191841955       -0.2488472947
 Br         2.6042099241        0.0799526579        0.5084135656
 Br         0.5121744524        2.4114298441        0.9442528331
 Br        -1.5636792073       -1.0310230160        2.0690579837
  C         4.0374052386        1.7793467253        2.7613028678
  N         4.0398667418        2.6578167733        1.5687732256
  H         4.0451740791        3.6688582344        1.8986405133
  H         3.1480839866        2.4908869305        1.0179757669
  H         4.8323855473        2.3899852691        0.9116804127
  H         3.0464039768        1.8182504229        3.1980720339
  H         4.7336435315        2.2434702141        3.4844610302
  H         4.2278183500        0.7613677407        2.3446527865
 Pb         5.5086293510       -0.0529300117       -0.1603606309
 Br         8.3339279220       -0.1042674496       -1.1437561535
 Br         6.2225671820        2.4601602940       -1.2295346044
 Br         6.7939097655        0.6882303426        2.1855778335
  C         9.1800257109        2.3980701391        2.6922487355
  N         8.9911623864        2.2149877837        1.2301312322
  H         9.7040022442        2.7766005303        0.7239269332
  H         8.0817709935        2.5933622675        0.9160327672
  H         9.0577257507        1.2271260198        0.9163333881
  H         8.2211664716        2.5153601217        3.1852156477
  H         9.7580947608        3.2983058898        2.8235209967
  H         9.6726189048        1.5327554911        3.0996821806
 Pb        -0.3329600527        4.9213571153       -0.0594278974
 Br         2.5204958037        5.0661069336        0.4595008741
 Br        -1.1551342391        7.3798720664       -1.2557792501
 Br        -1.5940238523        5.7236264296        2.2879638486
  C         1.1669279683        6.7722418991        2.7163908054
  N         1.0427792968        7.6643895964        1.5401265912
  H         1.0597266303        8.6683787884        1.8520173502
  H         0.2126982740        7.4192199231        0.9683508300
  H         1.8713157350        7.5060559051        0.9338900888
  H         0.5184203877        7.1814154430        3.4976851207
  H         2.1922170196        6.8270288751        3.0844394679
  H         0.9424431327        5.7466310403        2.3665359405
 Pb         5.4039679664        4.9790589883       -0.1341509437
 Br         8.3130713000        4.8502554132       -0.5058247804
 Br         4.5517485700        7.4455680733        0.9390490432
 Br         6.6619388154        3.9500989086        2.1699880373
  C         7.4787091375        7.3298522175        2.6457560194
  N         7.6371478305        7.4415739798        1.1812572531
  H         7.8712394492        8.4002366413        0.8681254044
  H         6.7649080410        7.1440634152        0.6953667983
  H         8.3802705647        6.7967035604        0.8320600998
  H         6.7889781574        8.0860479676        2.9555856422
  H         8.4313845901        7.5309082806        3.1327322154
  H         7.1401310145        6.3333171282        2.8982003733
 Pb        -0.3476979841       -0.3402213437        4.4411027209
 Br         2.4704935294       -0.5416384469        3.8479102228
 Br         0.5602269161        2.1853918726        3.4493008387
 Br         0.8409240523        0.6289933351        6.7887308712
  C         3.2512558926        2.2239907372        7.5625974380
  N         3.1911138450        2.2534282148        6.0731199334
  H         3.5201347428        3.1559193315        5.6925066284
  H         2.2106760682        2.1426683442        5.7465747165
  H         3.7470689067        1.4929263474        5.6211549016
  H         2.2667420601        2.0248147882        7.9732110461
  H         3.6491290482        3.1375480632        7.9614198283
  H         3.8768000446        1.3926564921        7.8258045116
 Pb         5.3611565361       -0.2738455785        4.4424329343
 Br         8.2751588789       -0.1766088133        4.9800618525
 Br         6.2623407170        2.1515475580        5.6646331179
 Br         4.3176653198       -1.0335251467        6.9113387554
  C         9.6616625257        2.9167558892        7.3137459346
  N         9.8692949353        2.0476183524        6.1415414180
  H         9.2193774655        2.2993344620        5.3798618754
  H         9.6957184490        1.0417812120        6.4143966359
  H        10.8256710432        2.1550035931        5.7514870288
  H         9.9932830871        3.9439066638        7.0419309857
  H        10.1874988928        2.4273639660        8.1426010248
  H         8.5817235405        2.9327850149        7.5148721014
 Pb        -0.2857276557        4.6829404743        4.5855519229
 Br         2.6368713112        4.4876336017        3.8743868688
 Br        -1.1847978264        7.1851639050        5.6266248808
 Br         0.9611896607        3.9965881733        7.0005991578
  C         1.8664663179        7.3446311769        7.6320788659
  N         1.8554936947        7.2705401610        6.1542885059
  H         1.0703724555        7.8202948290        5.7579325508
  H         1.7621891567        6.2925615187        5.7849410889
  H         2.7224964845        7.6850408783        5.7584842955
  H         1.6181657584        8.3491961149        7.9597100292
  H         2.8456552962        7.0609299874        8.0180300966
  H         1.1589135084        6.6336157158        7.9936474246
 Pb         5.4754799309        4.6188088942        4.5736151782
 Br         8.3719789434        4.6762968905        5.2043275214
 Br         4.5733471868        7.1200259321        3.4345099635
 Br         4.1595863627        5.5717895524        6.8785984266
  C         6.9716341837        6.7524107227        7.2718823850
  N         6.7856791593        7.3760833941        5.9526046698
  H         7.0059382434        8.3943337042        6.0764698433
  H         5.8240238631        7.1934423539        5.5846511208
  H         7.4507087030        6.9553166962        5.2730433179
  H         6.3594121473        7.3120180342        7.9843248503
  H         8.0220493106        6.8772289011        7.5617406641
  H         6.7640886721        5.6773848594        7.1148823796
      96
 i =      146, E =      -806.2739461537
 Pb        -0.3566510762       -0.0272658381       -0.2494746127
 Br         2.6067996859        0.0847382907        0.5009935741
 Br         0.4968811752        2.4042949741        0.9451538390
 Br        -1.5389310398       -1.0414912473        2.0802352356
  C         3.9958620048        1.8091556484        2.7832009884
  N         3.9908510046        2.6993977153        1.6021444393
  H         4.0479845689        3.6988042518        1.9287641769
  H         3.0931881638        2.5832008469        1.0874498339
  H         4.7435297513        2.4254499795        0.9252129195
  H         3.0039442845        1.8421536652        3.2281545944
  H         4.6984846061        2.2552785676        3.5072684797
  H         4.1828048561        0.7944519469        2.3631299430
 Pb         5.5103984425       -0.0629039717       -0.1685049649
 Br         8.3379144565       -0.1222627904       -1.1381615463
 Br         6.2151836244        2.4477790207       -1.2405267033
 Br         6.7398658404        0.7037346381        2.1894692122
  C         9.1536080112        2.3812223417        2.6971237253
  N         8.9737883179        2.1898892617        1.2353466911
  H         9.6752661263        2.7560350226        0.7239787879
  H         8.0586799021        2.5369558713        0.9194610506
  H         9.0636002798        1.2066039894        0.9324341425
  H         8.1980332650        2.4815477247        3.1934416053
  H         9.7144974182        3.2912836455        2.8297131102
  H         9.6628969347        1.5293488111        3.1075214696
 Pb        -0.3355585530        4.9103962645       -0.0653962777
 Br         2.5199752848        5.0661999073        0.4267829813
 Br        -1.1425804449        7.3681561348       -1.2623719178
 Br        -1.5724007933        5.7241031092        2.2913232770
  C         1.1923760924        6.7633777891        2.7189551741
  N         1.0766759132        7.6535258879        1.5426663901
  H         1.0644651821        8.6532907343        1.8526086573
  H         0.2608307524        7.4039136931        0.9567469396
  H         1.9106920965        7.5223613175        0.9447864789
  H         0.5449883453        7.1713381551        3.4994801216
  H         2.2165749914        6.8162041829        3.0814778921
  H         0.9694522778        5.7403476931        2.3686253033
 Pb         5.4051581737        4.9613320188       -0.1372018771
 Br         8.3129916476        4.8315363964       -0.4859025431
 Br         4.5682366313        7.4291559245        0.9406557913
 Br         6.6386759221        3.9364839030        2.1786090441
  C         7.4947675376        7.3319422631        2.6549766291
  N         7.6534530447        7.4326245589        1.1893574525
  H         7.8597968371        8.3907606204        0.8688977013
  H         6.7911708984        7.1148897580        0.7067043139
  H         8.4074748813        6.8073941465        0.8458340191
  H         6.8083177555        8.0946102208        2.9597715173
  H         8.4450914965        7.5322526261        3.1396921793
  H         7.1471145598        6.3403077645        2.9174772484
 Pb        -0.3469042282       -0.3320830013        4.4588332211
 Br         2.4744065131       -0.5293552660        3.8685432301
 Br         0.5370486744        2.1945702735        3.4626170661
 Br         0.8118448328        0.6352821382        6.8192637876
  C         3.2425689710        2.2106212916        7.5837342590
  N         3.1810783890        2.2459468423        6.0969209505
  H         3.4907539844        3.1516292178        5.7142767095
  H         2.2136202234        2.1074121034        5.7644485094
  H         3.7549031905        1.5036697342        5.6500408164
  H         2.2615979832        2.0358799970        7.9961573567
  H         3.6486171764        3.1307502191        7.9796894092
  H         3.8556917861        1.3728323624        7.8497138377
 Pb         5.3638357929       -0.2711626232        4.4631036007
 Br         8.2775296522       -0.1799441548        4.9934955803
 Br         6.2551329949        2.1579500444        5.6827680037
 Br         4.3468557832       -1.0525892998        6.9336453680
  C         9.6419302282        2.8877908900        7.3473436046
  N         9.8524452774        2.0593727456        6.1569264911
  H         9.2082773310        2.3496030210        5.4108805383
  H         9.6626590813        1.0534600932        6.3976545549
  H        10.8103880715        2.1608864492        5.7755674635
  H         9.9346216471        3.9237551067        7.0998881519
  H        10.1946836572        2.4156675096        8.1607747121
  H         8.5751112051        2.8557357756        7.5731104215
 Pb        -0.2925079967        4.6892220550        4.6023081217
 Br         2.6289121761        4.5055151776        3.9190459908
 Br        -1.1751096056        7.1886226984        5.6479413259
 Br         0.9322809036        3.9813119330        7.0228307539
  C         1.8763585420        7.3604386437        7.6484555864
  N         1.8729032239        7.2722902492        6.1703286820
  H         1.1164763023        7.8451856762        5.7649207545
  H         1.7395501767        6.3076785765        5.8099422053
  H         2.7455345864        7.6389329767        5.7803168639
  H         1.6087037293        8.3548778271        7.9633554487
  H         2.8530679412        7.1042330239        8.0395000816
  H         1.1759753944        6.6409859869        8.0211699733
 Pb         5.4707113057        4.6246639618        4.5901259424
 Br         8.3667680277        4.6825272572        5.2007721458
 Br         4.5851236478        7.1227967648        3.4490206759
 Br         4.1817491412        5.5793595547        6.9075767125
  C         6.9999364576        6.7261656255        7.2996079659
  N         6.8233871607        7.3649461331        5.9876916567
  H         7.0399975963        8.3804268555        6.1194064227
  H         5.8667515284        7.1929063700        5.6067243059
  H         7.4950410608        6.9526150310        5.3126264161
  H         6.3966193359        7.2833698424        8.0201167287
  H         8.0485599024        6.8386428266        7.5881071120
  H         6.7811140492        5.6559949409        7.1416213733
      96
 i =      147, E =      -806.2736601104
 Pb        -0.3552987918       -0.0316056050       -0.2477109145
 Br         2.6071364890        0.0737256135        0.4805833851
 Br         0.4773168625        2.3995815282        0.9539453544
 Br        -1.5146216395       -1.0424502686        2.0845184272
  C         3.9651257694        1.8040362558        2.7972412075
  N         3.9544213555        2.6889107219        1.6187869713
  H         4.0465603585        3.6812338206        1.9358177953
  H         3.0540905849        2.6028220570        1.1236392712
  H         4.6806624284        2.4108956352        0.9226687588
  H         2.9768640593        1.8510551116        3.2442202647
  H         4.6746926143        2.2398228113        3.5174655169
  H         4.1413821650        0.7900679513        2.3896146721
 Pb         5.5132157145       -0.0684536552       -0.1720427490
 Br         8.3433088867       -0.1187366740       -1.1288381913
 Br         6.2133613722        2.4377990030       -1.2496150338
 Br         6.7223433864        0.7067803587        2.1930239581
  C         9.1382528367        2.3841619097        2.6966728461
  N         8.9576133742        2.1962414078        1.2334150237
  H         9.6613051270        2.7668118540        0.7176029420
  H         8.0298142223        2.5338497584        0.9229856810
  H         9.0542537229        1.2156189216        0.9260050352
  H         8.1789629115        2.4812065840        3.1915033543
  H         9.6932520577        3.2966562344        2.8378115680
  H         9.6498611689        1.5301215003        3.1018560643
 Pb        -0.3365363059        4.9085849569       -0.0655716834
 Br         2.5242379879        5.0514334763        0.4213689348
 Br        -1.1318347322        7.3631816106       -1.2678412689
 Br        -1.5616725080        5.7109917136        2.2966274444
  C         1.2035756627        6.7459661842        2.7162762985
  N         1.1160136769        7.6376737183        1.5394459694
  H         1.0907710024        8.6409826769        1.8462308771
  H         0.2890442940        7.4042268926        0.9505029145
  H         1.9463215486        7.5051603929        0.9457154752
  H         0.5600538361        7.1574285099        3.4975583195
  H         2.2273675648        6.7931492167        3.0763425996
  H         0.9828059215        5.7225962265        2.3781735067
 Pb         5.4104632686        4.9492504945       -0.1420730215
 Br         8.3151944543        4.8427896945       -0.4892660169
 Br         4.5864446589        7.4181024334        0.9429384523
 Br         6.6116068125        3.9235487319        2.1802834905
  C         7.5088965482        7.3373925246        2.6571526171
  N         7.6747561990        7.4362919830        1.1942837275
  H         7.8813680692        8.3981883813        0.8677591317
  H         6.8146245225        7.1176879179        0.7083572525
  H         8.4342602651        6.8089777751        0.8607176937
  H         6.8073709560        8.0912922793        2.9528765885
  H         8.4501132778        7.5451355256        3.1523214856
  H         7.1603992188        6.3417637067        2.9136668334
 Pb        -0.3489207275       -0.3305003248        4.4658212741
 Br         2.4733347152       -0.5375459132        3.8760762794
 Br         0.5156553123        2.1976699930        3.4654575576
 Br         0.7850473101        0.6381520470        6.8354285599
  C         3.2383076245        2.2026307955        7.5889086419
  N         3.1687365992        2.2287164699        6.1024158698
  H         3.4780069923        3.1335829533        5.7159763807
  H         2.2027237581        2.0750380471        5.7712505708
  H         3.7503341203        1.4845404742        5.6659593327
  H         2.2555383524        2.0290662919        8.0081223939
  H         3.6483203832        3.1182987175        7.9760745992
  H         3.8458638236        1.3662714278        7.8637823084
 Pb         5.3651168888       -0.2708212538        4.4731687042
 Br         8.2823788923       -0.1730429310        4.9889714586
 Br         6.2535044366        2.1632138812        5.6905610532
 Br         4.3605040230       -1.0590549683        6.9457336425
  C         9.6368098983        2.8880182598        7.3696982191
  N         9.8469807902        2.0580770680        6.1682348655
  H         9.2025207434        2.3658562728        5.4170850538
  H         9.6419472874        1.0669591713        6.3962708092
  H        10.7985291100        2.1557554081        5.7793357419
  H         9.9111835433        3.9213523461        7.1229758573
  H        10.2057410816        2.4159299732        8.1686916052
  H         8.5800125036        2.8413783922        7.6184631546
 Pb        -0.2960309323        4.6885167991        4.6149897095
 Br         2.6251620691        4.5073426483        3.9465865683
 Br        -1.1696788679        7.1870906364        5.6559541400
 Br         0.9140480733        3.9839891664        7.0375688904
  C         1.8897869766        7.3464516505        7.6604213284
  N         1.8860181882        7.2655142836        6.1814961376
  H         1.1167325161        7.8579043965        5.7814106928
  H         1.7275675529        6.3141892527        5.8215725557
  H         2.7768891138        7.6505289149        5.7815815347
  H         1.6188551031        8.3445310870        7.9774274766
  H         2.8665169916        7.1107562924        8.0500167508
  H         1.1910122619        6.6217933812        8.0317953273
 Pb         5.4731667546        4.6278032640        4.5940040887
 Br         8.3662947511        4.6940643812        5.1983149836
 Br         4.5921507616        7.1257057671        3.4513780786
 Br         4.2085527553        5.5911345367        6.9179527319
  C         7.0242629196        6.7425459553        7.3108582334
  N         6.8592879615        7.3815480584        5.9983887699
  H         7.0592406447        8.4008738460        6.1203833480
  H         5.9017744071        7.2064802344        5.6167652353
  H         7.5234353350        6.9638423589        5.3199765050
  H         6.4090677186        7.2936458932        8.0281096389
  H         8.0726094940        6.8706859628        7.6075332777
  H         6.8165640212        5.6669743454        7.1518597841
      96
 i =      148, E =      -806.2751645935
 Pb        -0.3554880733       -0.0249215390       -0.2494658853
 Br         2.6057249583        0.0759228820        0.5001708564
 Br         0.4933009825        2.4066758332        0.9475045474
 Br        -1.5478685190       -1.0269798496        2.0766839047
  C         3.9978517575        1.8064883234        2.7772107665
  N         3.9968716317        2.6851377569        1.5923647244
  H         4.0499822336        3.6845052982        1.9168485665
  H         3.1062460126        2.5671225707        1.0740106264
  H         4.7501981579        2.4146180131        0.9189555198
  H         3.0110162068        1.8527453780        3.2249499087
  H         4.7043398385        2.2530400540        3.4944808816
  H         4.1748195622        0.7895836093        2.3661149612
 Pb         5.5106509857       -0.0642767424       -0.1678856932
 Br         8.3363600262       -0.1190375712       -1.1405401993
 Br         6.2185469516        2.4467078905       -1.2447213914
 Br         6.7529176856        0.7013524478        2.1901027170
  C         9.1482583530        2.3911348331        2.6942027679
  N         8.9707448746        2.2043357012        1.2317082640
  H         9.6769096582        2.7661259804        0.7196357294
  H         8.0483989241        2.5579339298        0.9211496584
  H         9.0525898904        1.2226755280        0.9230908056
  H         8.1905931368        2.5012302488        3.1898793847
  H         9.7134840112        3.2976767860        2.8345109302
  H         9.6514870747        1.5325060239        3.1031539583
 Pb        -0.3344845939        4.9180997968       -0.0593952009
 Br         2.5228287184        5.0732795526        0.4432173562
 Br        -1.1441626723        7.3738639051       -1.2578549405
 Br        -1.5810431405        5.7172279153        2.2950851148
  C         1.1792829460        6.7696282343        2.7239232451
  N         1.0767055950        7.6535185159        1.5447800782
  H         1.0674891664        8.6569636679        1.8544134464
  H         0.2462237252        7.4182663951        0.9686139314
  H         1.8993535388        7.5135576751        0.9382286529
  H         0.5280530714        7.1811844434        3.4996205909
  H         2.2014004090        6.8256260891        3.0902849123
  H         0.9682305373        5.7436604230        2.3794177164
 Pb         5.4066730614        4.9623002717       -0.1420305596
 Br         8.3110503707        4.8382567440       -0.4987343345
 Br         4.5706393848        7.4311278972        0.9387923661
 Br         6.6337741963        3.9409132641        2.1743081272
  C         7.4951728044        7.3394386097        2.6526012123
  N         7.6509798509        7.4379657643        1.1887970019
  H         7.8604860601        8.3967803492        0.8658811407
  H         6.7878182157        7.1236845164        0.7093522996
  H         8.4013228865        6.8043990001        0.8462295077
  H         6.8021004956        8.0973955543        2.9524668566
  H         8.4380431626        7.5422741330        3.1437804142
  H         7.1473649991        6.3478805485        2.9148146381
 Pb        -0.3466619538       -0.3344207406        4.4530300103
 Br         2.4715588711       -0.5325748397        3.8527911007
 Br         0.5341483705        2.1968984907        3.4595346496
 Br         0.8214262905        0.6228205710        6.8145455752
  C         3.2415834297        2.2085891570        7.5801283335
  N         3.1759193574        2.2491710738        6.0919718670
  H         3.5008475712        3.1546065879        5.7145372610
  H         2.2096408120        2.1197973047        5.7550240289
  H         3.7478184087        1.5047375703        5.6467351706
  H         2.2603256698        2.0248436905        7.9930920196
  H         3.6441136719        3.1228597008        7.9787147305
  H         3.8532721000        1.3736952307        7.8435963053
 Pb         5.3604852972       -0.2696895182        4.4603985510
 Br         8.2759244364       -0.1783886969        4.9961608260
 Br         6.2541847006        2.1635645481        5.6735618476
 Br         4.3389524359       -1.0512124031        6.9310349054
  C         9.6464876719        2.8828379088        7.3434774068
  N         9.8710333740        2.0468730789        6.1561686608
  H         9.2242879869        2.3329937922        5.4011658006
  H         9.6810471966        1.0485775248        6.4040407780
  H        10.8269914520        2.1539849560        5.7747714461
  H         9.9312092562        3.9155581277        7.0941249551
  H        10.1991727406        2.4109693477        8.1607801162
  H         8.5802336800        2.8469815719        7.5748919195
 Pb        -0.2901071032        4.6912890021        4.6049390580
 Br         2.6305737819        4.5116445011        3.9115037379
 Br        -1.1788182604        7.1918792070        5.6438701258
 Br         0.9350259164        3.9919306882        7.0252109965
  C         1.8744900728        7.3561498170        7.6412445275
  N         1.8730124829        7.2735144970        6.1622946822
  H         1.0961676664        7.8410249640        5.7618713572
  H         1.7474245704        6.3126427597        5.8012429935
  H         2.7472346531        7.6738452646        5.7681469402
  H         1.6110471289        8.3556147850        7.9609783919
  H         2.8494787262        7.1068312624        8.0310946485
  H         1.1726718840        6.6353975344        8.0113735795
 Pb         5.4713312392        4.6328263258        4.5838578661
 Br         8.3665651232        4.6903665074        5.2031612507
 Br         4.5812951229        7.1324154130        3.4454347485
 Br         4.1795477985        5.5878289519        6.9008100732
  C         6.9933244412        6.7421782656        7.2965833454
  N         6.8243169577        7.3799587761        5.9845937212
  H         7.0395464494        8.3968577406        6.1078937079
  H         5.8679855970        7.2091886488        5.6081925223
  H         7.4856138251        6.9563710646        5.3073595326
  H         6.3882059125        7.3011505358        8.0150250253
  H         8.0407114672        6.8604305286        7.5860064917
  H         6.7808770135        5.6704255146        7.1399740168
      96
 i =      149, E =      -806.2754322519
 Pb        -0.3529439764       -0.0249244255       -0.2501204016
 Br         2.6080814263        0.0681609348        0.4956363801
 Br         0.5004895064        2.4089584432        0.9444032403
 Br        -1.5538362792       -1.0156112766        2.0736867600
  C         3.9989446539        1.8064428759        2.7755433684
  N         3.9937451871        2.6832159277        1.5897697302
  H         4.0493192002        3.6807422668        1.9094080347
  H         3.1117284095        2.5578943404        1.0638917151
  H         4.7528404288        2.4140060899        0.9229410361
  H         3.0126145704        1.8535043496        3.2230587865
  H         4.7092717813        2.2552005337        3.4875681557
  H         4.1734022258        0.7894785259        2.3613184263
 Pb         5.5109937694       -0.0656895615       -0.1713677160
 Br         8.3365925406       -0.1183201890       -1.1386380272
 Br         6.2151167448        2.4469362995       -1.2488243433
 Br         6.7534898861        0.7000128492        2.1842825464
  C         9.1472447304        2.4009677255        2.6932042176
  N         8.9671710158        2.2177102150        1.2290891543
  H         9.6762218835        2.7764665691        0.7235887220
  H         8.0478657891        2.5731962614        0.9136673531
  H         9.0440187633        1.2357911924        0.9203721401
  H         8.1877710273        2.5154535726        3.1890402904
  H         9.7208079207        3.3014309306        2.8362462168
  H         9.6448113311        1.5392268932        3.0982374992
 Pb        -0.3306688102        4.9213445069       -0.0582474446
 Br         2.5241363620        5.0787800601        0.4481917105
 Br        -1.1454207463        7.3793905969       -1.2524876688
 Br        -1.5845823009        5.7216417677        2.2928667766
  C         1.1737884908        6.7803488037        2.7280192094
  N         1.0661753687        7.6641422765        1.5457096526
  H         1.0698647137        8.6686199610        1.8485050471
  H         0.2306073495        7.4285601587        0.9788844370
  H         1.8813463218        7.5098986110        0.9325573767
  H         0.5120962286        7.1917500193        3.4954641843
  H         2.1874469376        6.8492058766        3.1048028764
  H         0.9689906888        5.7525702172        2.3835244347
 Pb         5.4047070756        4.9628562342       -0.1468337298
 Br         8.3103874016        4.8384086708       -0.5096297844
 Br         4.5730213809        7.4347396669        0.9317145520
 Br         6.6366374499        3.9506004032        2.1699135338
  C         7.4910742805        7.3479321516        2.6509917385
  N         7.6535540428        7.4379671105        1.1855365727
  H         7.8596451667        8.3965936096        0.8597378938
  H         6.7859013733        7.1237925795        0.7120891070
  H         8.3999375390        6.8022567047        0.8415983035
  H         6.7976858103        8.1058404219        2.9484236341
  H         8.4372371796        7.5524726757        3.1395134728
  H         7.1484916307        6.3579070348        2.9193603494
 Pb        -0.3484890640       -0.3342403137        4.4475398106
 Br         2.4676970306       -0.5287316839        3.8456556546
 Br         0.5332804981        2.2005940065        3.4601017326
 Br         0.8347394083        0.6117417200        6.8072275263
  C         3.2378275068        2.2055327101        7.5749466063
  N         3.1746451872        2.2577374312        6.0879868332
  H         3.5046927588        3.1631979584        5.7173975026
  H         2.2059029153        2.1390290444        5.7510163167
  H         3.7405617395        1.5088479292        5.6368462139
  H         2.2585559216        2.0147500869        7.9878840815
  H         3.6347858518        3.1249544007        7.9791990992
  H         3.8616537360        1.3706012671        7.8331926986
 Pb         5.3574348985       -0.2660564458        4.4524136883
 Br         8.2693495485       -0.1768432063        4.9945232072
 Br         6.2490969139        2.1690299749        5.6612909324
 Br         4.3403840417       -1.0498109214        6.9210420388
  C         9.6449455866        2.8754367000        7.3414218812
  N         9.8772516083        2.0389745063        6.1548113485
  H         9.2430068557        2.3244273225        5.3949813210
  H         9.6947343466        1.0377361020        6.4038307789
  H        10.8385067291        2.1516815996        5.7836226127
  H         9.9210551223        3.9110426999        7.0904090026
  H        10.2015926062        2.4148095943        8.1606601772
  H         8.5807236199        2.8315100991        7.5652301321
 Pb        -0.2902664102        4.6990743471        4.6007614919
 Br         2.6311412159        4.5168262919        3.8999356793
 Br        -1.1812140758        7.2003320471        5.6407193879
 Br         0.9369897486        3.9979211040        7.0193315155
  C         1.8695045360        7.3637176637        7.6317459995
  N         1.8651666577        7.2840400789        6.1529179730
  H         1.1029492607        7.8419226487        5.7570957878
  H         1.7573354349        6.3169794797        5.7858358196
  H         2.7312183066        7.6833917585        5.7636863448
  H         1.6023570251        8.3556207640        7.9525395338
  H         2.8512127241        7.1011565177        8.0221597594
  H         1.1710241278        6.6402730582        7.9965830190
 Pb         5.4687904768        4.6421643819        4.5778446510
 Br         8.3645646790        4.6935315233        5.2068791125
 Br         4.5803139255        7.1429233128        3.4387532911
 Br         4.1753549665        5.5883890430        6.8931593844
  C         6.9871514691        6.7517126439        7.2956225485
  N         6.8156848090        7.3820526592        5.9798350394
  H         7.0398766890        8.3989484267        6.0994349664
  H         5.8588671644        7.2181429060        5.6010137375
  H         7.4779910140        6.9554754002        5.3057557655
  H         6.3810954587        7.3125125110        8.0101828611
  H         8.0351806169        6.8690852138        7.5845583134
  H         6.7723466403        5.6783409618        7.1360899695
      96
 i =      150, E =      -806.2760826192
 Pb        -0.3533781449       -0.0239007606       -0.2546429629
 Br         2.6074690847        0.0670264344        0.5025487120
 Br         0.5026747464        2.4103263776        0.9427371599
 Br        -1.5662675543       -1.0053846983        2.0702272391
  C         4.0011146203        1.8120955589        2.7703263115
  N         4.0045641635        2.6793241823        1.5797825749
  H         4.0467521020        3.6801143493        1.8981765984
  H         3.1266546714        2.5463158533        1.0459276317
  H         4.7721818972        2.4116523781        0.9239254553
  H         3.0123750012        1.8647691003        3.2167141824
  H         4.7117188593        2.2666800108        3.4792335037
  H         4.1773437814        0.7893933283        2.3649207425
 Pb         5.5107155490       -0.0675895020       -0.1710014986
 Br         8.3336455129       -0.1232218569       -1.1443505455
 Br         6.2138270783        2.4450147924       -1.2517984095
 Br         6.7554082470        0.6995932632        2.1823759140
  C         9.1393167780        2.4007613543        2.6905712675
  N         8.9639909375        2.2195178297        1.2272984646
  H         9.6762389649        2.7748110891        0.7193267777
  H         8.0453335622        2.5736451985        0.9110142692
  H         9.0387069021        1.2375247260        0.9181085023
  H         8.1827089194        2.5311949742        3.1842827320
  H         9.7210696801        3.2980196248        2.8350627384
  H         9.6310962192        1.5350685979        3.0991182401
 Pb        -0.3295115625        4.9245504109       -0.0565360530
 Br         2.5257052752        5.0852266159        0.4519782420
 Br        -1.1484381479        7.3831058479       -1.2511021271
 Br        -1.5881757785        5.7223836636        2.2917636476
  C         1.1655039264        6.7930791853        2.7295693232
  N         1.0552236199        7.6699571111        1.5449584879
  H         1.0581531882        8.6737992294        1.8465710316
  H         0.2176736036        7.4337132441        0.9840535990
  H         1.8634925515        7.5196208265        0.9233514649
  H         0.4979218358        7.2079347432        3.4901812734
  H         2.1788258040        6.8692758158        3.1091040699
  H         0.9663486551        5.7627347979        2.3855188447
 Pb         5.4052507523        4.9637172027       -0.1518790941
 Br         8.3097758367        4.8358693787       -0.5149551537
 Br         4.5744884646        7.4360298366        0.9281269158
 Br         6.6361477720        3.9575302451        2.1650620540
  C         7.4967107010        7.3549065775        2.6506067950
  N         7.6521124676        7.4394390164        1.1838720213
  H         7.8570330817        8.3966441457        0.8548953860
  H         6.7839874211        7.1235763125        0.7164185314
  H         8.3967329894        6.8043784787        0.8385741814
  H         6.8017786449        8.1130614267        2.9459729562
  H         8.4405070702        7.5611302975        3.1400278398
  H         7.1505182580        6.3671752200        2.9249004815
 Pb        -0.3474535912       -0.3329944753        4.4435924121
 Br         2.4662544235       -0.5237160825        3.8372901397
 Br         0.5342106515        2.2045109429        3.4594199071
 Br         0.8482784276        0.6000271915        6.8011348045
  C         3.2351316912        2.2104934608        7.5746964748
  N         3.1751055041        2.2696464079        6.0867051540
  H         3.5120627456        3.1729395536        5.7189119168
  H         2.2088946379        2.1585510839        5.7442270869
  H         3.7392982712        1.5202122950        5.6368858888
  H         2.2560370949        2.0219963254        7.9863710019
  H         3.6322383339        3.1276985980        7.9810824728
  H         3.8560132404        1.3749484967        7.8318551456
 Pb         5.3557273679       -0.2625298464        4.4488399681
 Br         8.2674424913       -0.1787030188        5.0018668031
 Br         6.2476429305        2.1751136844        5.6514284561
 Br         4.3313526227       -1.0485397581        6.9161506521
  C         9.6468542890        2.8647652984        7.3408139621
  N         9.8814417342        2.0299887811        6.1563912157
  H         9.2534534382        2.3148075686        5.3910449286
  H         9.7064545972        1.0278522755        6.4073253096
  H        10.8458215364        2.1494135283        5.7934681713
  H         9.9179855717        3.8998927245        7.0912567116
  H        10.2079405448        2.4079342345        8.1594369165
  H         8.5785284152        2.8182689794        7.5648158061
 Pb        -0.2879162539        4.7043415616        4.5982628914
 Br         2.6323868943        4.5269514479        3.8911610258
 Br        -1.1843949477        7.2066219533        5.6376227846
 Br         0.9380629833        4.0007767725        7.0161605134
  C         1.8676761454        7.3659663785        7.6238708623
  N         1.8642405013        7.2884911772        6.1453556515
  H         1.0881662185        7.8398110228        5.7480925706
  H         1.7615448703        6.3250627252        5.7799030064
  H         2.7260579196        7.7011230535        5.7533848302
  H         1.6011770311        8.3605274110        7.9472288560
  H         2.8457220378        7.1150408893        8.0125142270
  H         1.1727476258        6.6399264390        7.9900273146
 Pb         5.4677882294        4.6513054504        4.5713568829
 Br         8.3637631951        4.6969791650        5.2085612152
 Br         4.5786594219        7.1539431260        3.4354032569
 Br         4.1696990922        5.5936661850        6.8864126103
  C         6.9801991156        6.7540400375        7.2941132888
  N         6.8094195048        7.3846205156        5.9801284706
  H         7.0354914389        8.4000226788        6.0998560024
  H         5.8519878912        7.2230421736        5.6034948052
  H         7.4700994142        6.9556006251        5.3084759402
  H         6.3783638191        7.3175652702        8.0105698639
  H         8.0251263890        6.8720324126        7.5830262417
  H         6.7633404337        5.6813198297        7.1364186314
      96
 i =      151, E =      -806.2768422761
 Pb        -0.3530407949       -0.0169290540       -0.2637258724
 Br         2.6035182203        0.0597791702        0.5166743050
 Br         0.5094623243        2.4172095060        0.9324829151
 Br        -1.5954055979       -0.9746009649        2.0589652464
  C         4.0149810445        1.8188002376        2.7570457475
  N         4.0268655889        2.6787782087        1.5619315870
  H         4.0407609109        3.6830739921        1.8775222504
  H         3.1606503895        2.5239269394        1.0158571443
  H         4.8057799588        2.4182913638        0.9224854610
  H         3.0255921021        1.8810931588        3.2036273247
  H         4.7243370165        2.2747610582        3.4638566507
  H         4.1806653533        0.7896411721        2.3606927952
 Pb         5.5058575757       -0.0724008379       -0.1689816359
 Br         8.3233591995       -0.1233879575       -1.1538903969
 Br         6.2145209718        2.4423018155       -1.2544296481
 Br         6.7726244975        0.6948580247        2.1795985778
  C         9.1330882847        2.4110466832        2.6866446409
  N         8.9610118382        2.2311734960        1.2208995252
  H         9.6820750971        2.7765340369        0.7122804147
  H         8.0393300692        2.6036127601        0.9069020989
  H         9.0224163755        1.2508693427        0.9046573111
  H         8.1760772689        2.5617939484        3.1762121775
  H         9.7274134406        3.2987060594        2.8357299750
  H         9.6104634193        1.5383387364        3.0961164853
 Pb        -0.3290338323        4.9360914065       -0.0526547930
 Br         2.5254326437        5.1019488594        0.4693343694
 Br        -1.1571862016        7.3975948350       -1.2409932458
 Br        -1.6080852415        5.7196163610        2.2912526525
  C         1.1344538727        6.8179188527        2.7375315221
  N         1.0187891554        7.6835479826        1.5473903111
  H         1.0404103771        8.6910157607        1.8469448638
  H         0.1697326173        7.4543703109        1.0031398301
  H         1.8163494276        7.5223507229        0.9115624995
  H         0.4564920634        7.2343308984        3.4899288035
  H         2.1463397354        6.9033225761        3.1267623258
  H         0.9512366164        5.7853967015        2.3941510705
 Pb         5.4025446433        4.9680097738       -0.1618204599
 Br         8.3047525885        4.8361423408       -0.5401160196
 Br         4.5678675265        7.4411298813        0.9188144554
 Br         6.6405922145        3.9765009075        2.1548991898
  C         7.4929471434        7.3710145188        2.6482913635
  N         7.6374145025        7.4436518670        1.1790396012
  H         7.8477467341        8.3983671070        0.8404927607
  H         6.7695606341        7.1263168721        0.7197093832
  H         8.3788839991        6.8037795232        0.8358000190
  H         6.7929905185        8.1298195057        2.9362771606
  H         8.4323744906        7.5831354596        3.1413035216
  H         7.1438974190        6.3876422666        2.9300801461
 Pb        -0.3482072758       -0.3351986802        4.4299260566
 Br         2.4610328833       -0.5207863516        3.8076514878
 Br         0.5399265914        2.2084735927        3.4561138739
 Br         0.8898649820        0.5697947482        6.7825843525
  C         3.2373683214        2.2114352372        7.5708793584
  N         3.1791461151        2.2931420708        6.0814402146
  H         3.5390104425        3.1917749435        5.7191760649
  H         2.2148641205        2.2047455210        5.7301669532
  H         3.7293556188        1.5351867702        5.6255058947
  H         2.2571725770        2.0143015923        7.9782966057
  H         3.6276263944        3.1287454697        7.9855010216
  H         3.8568473873        1.3778263360        7.8172930762
 Pb         5.3494083713       -0.2599498376        4.4403667148
 Br         8.2590280388       -0.1804102807        5.0108895409
 Br         6.2449800732        2.1848002961        5.6319000115
 Br         4.3096195649       -1.0431608914        6.9045802272
  C         9.6506090992        2.8458350942        7.3294230752
  N         9.9067412286        2.0139129838        6.1530190825
  H         9.2860698476        2.2871587720        5.3726909573
  H         9.7493337619        1.0101952314        6.4126002979
  H        10.8736042526        2.1406041140        5.8125469560
  H         9.9133187142        3.8856931844        7.0804730390
  H        10.2189543921        2.3993243213        8.1490167427
  H         8.5878711233        2.7880261831        7.5608595331
 Pb        -0.2836717390        4.7127512522        4.5916761684
 Br         2.6339035831        4.5409931000        3.8657860670
 Br        -1.1952633823        7.2180093479        5.6211708912
 Br         0.9488304892        4.0177252729        7.0089721579
  C         1.8549649291        7.3747362132        7.6064067404
  N         1.8553364576        7.3008958252        6.1270591709
  H         1.0477818864        7.8308595267        5.7277254205
  H         1.7808796945        6.3344451926        5.7592965506
  H         2.7071959916        7.7514598162        5.7318716106
  H         1.5903885123        8.3679213561        7.9339838863
  H         2.8337194700        7.1286452992        7.9914052174
  H         1.1571427982        6.6475498918        7.9713942412
 Pb         5.4657476934        4.6669334965        4.5580566428
 Br         8.3599181916        4.7033074994        5.2168545848
 Br         4.5697598838        7.1733709767        3.4291478927
 Br         4.1480151715        5.6006439955        6.8695384365
  C         6.9572782913        6.7702079020        7.2869567329
  N         6.7961818527        7.4022998858        5.9746896509
  H         7.0304182274        8.4150955662        6.0880149441
  H         5.8349516308        7.2474712406        5.6066218601
  H         7.4426143404        6.9565013968        5.2981624350
  H         6.3586775824        7.3375568343        8.0041555553
  H         8.0029189229        6.8871193028        7.5749812417
  H         6.7478355179        5.6987165879        7.1285438930
      96
 i =      152, E =      -806.2775977028
 Pb        -0.3525111000       -0.0106615532       -0.2767529980
 Br         2.5971758963        0.0490296309        0.5324501434
 Br         0.5190514860        2.4238422088        0.9234328625
 Br        -1.6277034629       -0.9339312190        2.0403224978
  C         4.0325993376        1.8313210688        2.7413540076
  N         4.0613566692        2.6730980687        1.5348349653
  H         4.0421306288        3.6818273948        1.8407004953
  H         3.2082832533        2.4944944221        0.9739099477
  H         4.8544003704        2.4184417372        0.9143782990
  H         3.0399564445        1.9129174959        3.1838962771
  H         4.7445410942        2.2907216980        3.4416315799
  H         4.1912812962        0.7919508776        2.3540849046
 Pb         5.4951177594       -0.0753780585       -0.1707565740
 Br         8.3070180497       -0.1240207109       -1.1672299747
 Br         6.2099502788        2.4435837904       -1.2591309310
 Br         6.7865182583        0.6898581761        2.1696418301
  C         9.1192312281        2.4212297426        2.6746057528
  N         8.9480831347        2.2469258311        1.2098314693
  H         9.6781669638        2.7799017896        0.7003750767
  H         8.0360944947        2.6240084354        0.8950414158
  H         8.9963537766        1.2675842249        0.8904925007
  H         8.1671678228        2.6018337421        3.1604804119
  H         9.7339125816        3.2948047374        2.8275023549
  H         9.5743040211        1.5385779252        3.0909875832
 Pb        -0.3307935450        4.9463015830       -0.0474360026
 Br         2.5225095028        5.1185303978        0.4853486784
 Br        -1.1682203033        7.4122361958       -1.2301128286
 Br        -1.6349465740        5.7121516515        2.2878921526
  C         1.0907718503        6.8375497179        2.7422970902
  N         0.9725788583        7.6969181654        1.5501934069
  H         1.0109201683        8.7058501064        1.8429453783
  H         0.1105161715        7.4743514141        1.0259878136
  H         1.7562331396        7.5170452530        0.9006387045
  H         0.4025676756        7.2625355201        3.4866326236
  H         2.1033763236        6.9351187573        3.1393570598
  H         0.9194181636        5.8008277807        2.4023875416
 Pb         5.3955197050        4.9761518311       -0.1759177933
 Br         8.2950368676        4.8358997056       -0.5734758391
 Br         4.5555579186        7.4498477247        0.9035775975
 Br         6.6480075993        4.0055471569        2.1396039929
  C         7.4852805850        7.3926499819        2.6415755925
  N         7.6218289958        7.4480588231        1.1687041619
  H         7.8318488325        8.4002525403        0.8225802587
  H         6.7463234414        7.1327437440        0.7221325929
  H         8.3574205639        6.7991225478        0.8243188146
  H         6.7812832740        8.1513579008        2.9229019497
  H         8.4240262437        7.6140177253        3.1328861846
  H         7.1391898431        6.4125433722        2.9367736044
 Pb        -0.3501782985       -0.3368058315        4.4060219069
 Br         2.4520403525       -0.5187192285        3.7676980482
 Br         0.5456997956        2.2116791983        3.4454210942
 Br         0.9428626001        0.5326299403        6.7492072836
  C         3.2323702973        2.2228624154        7.5588470340
  N         3.1884102363        2.3168753367        6.0649193684
  H         3.5777298289        3.2081711833        5.7147376854
  H         2.2211505497        2.2679387796        5.7050370135
  H         3.7211803382        1.5520426580        5.6052020186
  H         2.2487107101        2.0141996446        7.9581913963
  H         3.6195059585        3.1270028407        7.9824878774
  H         3.8542378537        1.3888001877        7.7987040152
 Pb         5.3390857311       -0.2517417699        4.4218349066
 Br         8.2441490880       -0.1769239780        5.0119548741
 Br         6.2401054836        2.1984158498        5.5990963992
 Br         4.2803133578       -1.0331248761        6.8786432135
  C         9.6624053434        2.8285738847        7.3190631966
  N         9.9389826970        1.9889051298        6.1489236617
  H         9.3253727361        2.2479678794        5.3537358202
  H         9.8025206641        0.9883607429        6.4208525412
  H        10.9083810327        2.1334644651        5.8283971240
  H         9.9124620297        3.8675091707        7.0664137419
  H        10.2432948072        2.3851274176        8.1366750015
  H         8.5960930201        2.7593725934        7.5532762792
 Pb        -0.2818121729        4.7215580759        4.5786127338
 Br         2.6347694410        4.5557770787        3.8286310328
 Br        -1.2127849996        7.2308863198        5.6003209630
 Br         0.9627162280        4.0403076548        6.9907598370
  C         1.8407957687        7.3777920212        7.5760993565
  N         1.8376203627        7.3139775030        6.0985053151
  H         1.0136689963        7.8154744227        5.7002987352
  H         1.7976042255        6.3517734860        5.7272913973
  H         2.6692824271        7.7998405184        5.6997190845
  H         1.5800579805        8.3746165712        7.9084095617
  H         2.8190450071        7.1393342720        7.9567430471
  H         1.1452150766        6.6490909442        7.9373311817
 Pb         5.4625108991        4.6879662472        4.5374505217
 Br         8.3522782630        4.7059854032        5.2252908139
 Br         4.5573827196        7.1975416617        3.4125300410
 Br         4.1238568078        5.6090789831        6.8404551198
  C         6.9292877567        6.7958012290        7.2754011165
  N         6.7712087962        7.4198611246        5.9607386358
  H         7.0221187814        8.4308310954        6.0641642409
  H         5.8061328719        7.2780006684        5.5999180263
  H         7.4067924572        6.9594547476        5.2840335307
  H         6.3313275802        7.3700818941        7.9875314889
  H         7.9735355921        6.9086461319        7.5650735069
  H         6.7172990343        5.7244503981        7.1136355080
      96
 i =      153, E =      -806.2812295033
 Pb        -0.3464352241       -0.0001160454       -0.2982676503
 Br         2.5917231547        0.0264256795        0.5503592465
 Br         0.5459431351        2.4355453950        0.9074009653
 Br        -1.6872531232       -0.8651527212        2.0098706104
  C         4.0595842072        1.8506630210        2.7111903471
  N         4.1021468514        2.6715059937        1.4864005203
  H         4.0507109751        3.6859737735        1.7807234407
  H         3.2752443074        2.4492564114        0.8996224308
  H         4.9268752009        2.4222776822        0.9022184629
  H         3.0658614813        1.9617174068        3.1487984251
  H         4.7734825022        2.3076587181        3.4061190005
  H         4.2003311091        0.7987632719        2.3297436848
 Pb         5.4828867034       -0.0804470058       -0.1757324949
 Br         8.2837142615       -0.1188997839       -1.1833984222
 Br         6.2030186195        2.4484791627       -1.2635978942
 Br         6.8048242236        0.6804891666        2.1480969871
  C         9.1038584895        2.4445760329        2.6519840226
  N         8.9347285850        2.2790494398        1.1875685051
  H         9.6815470461        2.7914748058        0.6798733101
  H         8.0322475156        2.6910369589        0.8700594250
  H         8.9531782000        1.2990181761        0.8606167776
  H         8.1596447817        2.6620920386        3.1348825903
  H         9.7524444380        3.2946455705        2.8071037346
  H         9.5309173851        1.5473577842        3.0717064825
 Pb        -0.3336536795        4.9625905661       -0.0384430962
 Br         2.5140072194        5.1473401488        0.5169913346
 Br        -1.1879447285        7.4398746088       -1.2050977801
 Br        -1.6880704640        5.6951154238        2.2825335077
  C         1.0161969739        6.8651955898        2.7559721457
  N         0.8889358231        7.7230246862        1.5626617146
  H         0.9643489336        8.7366871904        1.8373722397
  H        -0.0004760029        7.5246057464        1.0703744169
  H         1.6438857702        7.4989502305        0.8874564649
  H         0.3072957736        7.2947172585        3.4843678510
  H         2.0221168027        6.9879013217        3.1643005064
  H         0.8607196988        5.8259371491        2.4034165197
 Pb         5.3806227469        4.9930982145       -0.1977911046
 Br         8.2772986873        4.8377470315       -0.6358208515
 Br         4.5295299727        7.4693194961        0.8780930557
 Br         6.6671883255        4.0656892058        2.1138906753
  C         7.4599893342        7.4338365241        2.6281168371
  N         7.5944079950        7.4531639937        1.1505601275
  H         7.8049055106        8.4022875693        0.7903197841
  H         6.7088903514        7.1435020631        0.7184088551
  H         8.3216582453        6.7964496208        0.8101515498
  H         6.7488932075        8.1914440855        2.8936512445
  H         8.3993674667        7.6755077946        3.1134833146
  H         7.1250316894        6.4566152371        2.9462128131
 Pb        -0.3527690033       -0.3407454894        4.3683707124
 Br         2.4362259438       -0.5189512016        3.7007769174
 Br         0.5570814575        2.2149833755        3.4348732834
 Br         1.0398767282        0.4618569868        6.6931125739
  C         3.2305442348        2.2293854738        7.5308218010
  N         3.2000511049        2.3483695555        6.0364900917
  H         3.6487696029        3.2269470953        5.7127656837
  H         2.2308172284        2.3743392337        5.6636640174
  H         3.6956208132        1.5621674782        5.5660458842
  H         2.2479550400        2.0037745075        7.9174808434
  H         3.5990271801        3.1355884085        7.9738806078
  H         3.8657937249        1.3958143667        7.7627137937
 Pb         5.3197641696       -0.2347614702        4.3861926119
 Br         8.2170757178       -0.1631232676        5.0081114106
 Br         6.2353986802        2.2217847869        5.5446382216
 Br         4.2305336709       -1.0169181071        6.8315743363
  C         9.6896302143        2.7995550788        7.3029096148
  N        10.0036278305        1.9455687225        6.1452080092
  H         9.4050993230        2.1773246821        5.3273230058
  H         9.9022637477        0.9418477809        6.4445537787
  H        10.9785404441        2.1262050825        5.8540425602
  H         9.9128995027        3.8388141295        7.0339257682
  H        10.2872492378        2.3793631394        8.1167700274
  H         8.6220437764        2.7053982256        7.5369582973
 Pb        -0.2829806620        4.7376713854        4.5569270862
 Br         2.6336692065        4.5814149372        3.7674288121
 Br        -1.2468211948        7.2551498975        5.5645561314
 Br         0.9933415438        4.0818976798        6.9592296835
  C         1.8110538559        7.3918524212        7.5266463863
  N         1.8061649182        7.3428335070        6.0523979602
  H         0.9457196988        7.7927947738        5.6582503121
  H         1.8303480584        6.3848228689        5.6761234072
  H         2.6045461290        7.8855699659        5.6565644307
  H         1.5556075210        8.3874738177        7.8685146514
  H         2.7891228287        7.1536870378        7.9028065077
  H         1.1133265159        6.6595798623        7.8877145321
 Pb         5.4532159851        4.7266059184        4.5047912799
 Br         8.3365364099        4.7077166462        5.2467706783
 Br         4.5311389524        7.2397885983        3.3871217624
 Br         4.0747701701        5.6179586849        6.7914579252
  C         6.8719198346        6.8438017652        7.2564420776
  N         6.7181623812        7.4516283875        5.9348433048
  H         7.0028812745        8.4599243521        6.0201432606
  H         5.7428930747        7.3393154323        5.5859666326
  H         7.3370388619        6.9669487596        5.2587184661
  H         6.2705777280        7.4279896169        7.9577442079
  H         7.9159935127        6.9507319998        7.5519404486
  H         6.6603404189        5.7687268460        7.0826616367
      96
 i =      154, E =      -806.2828625741
 Pb        -0.3397131940       -0.0053376851       -0.3135352492
 Br         2.5913990954        0.0154257328        0.5427138187
 Br         0.5513270524        2.4313690374        0.9035150896
 Br        -1.6979078993       -0.8407782411        1.9987794813
  C         4.0396891193        1.8635371281        2.7183569441
  N         4.0910881734        2.6852137365        1.4924940825
  H         4.0527810430        3.6964788119        1.7757426966
  H         3.2682530721        2.4698017780        0.9082585026
  H         4.9137631447        2.4323441463        0.9093573580
  H         3.0459568768        1.9790903967        3.1457819890
  H         4.7502107440        2.3103999536        3.4200269345
  H         4.1727255240        0.8153533733        2.3284458061
 Pb         5.4750711919       -0.0916158395       -0.1878754693
 Br         8.2733261262       -0.1262439111       -1.1918706073
 Br         6.1980423700        2.4425208143       -1.2704181457
 Br         6.7849316349        0.6852946139        2.1356329200
  C         9.0897632396        2.4491072889        2.6368628886
  N         8.9200078086        2.2871330136        1.1733857585
  H         9.6604181951        2.7973349737        0.6684212983
  H         8.0208561046        2.7036880595        0.8568477642
  H         8.9336319204        1.3065580528        0.8445003137
  H         8.1512567667        2.6544479255        3.1268182895
  H         9.7383097168        3.2961981484        2.7896486543
  H         9.5204319923        1.5576301216        3.0526617861
 Pb        -0.3383694589        4.9578430374       -0.0394458540
 Br         2.5055482318        5.1386134781        0.5138518717
 Br        -1.1874884185        7.4420751700       -1.2017031552
 Br        -1.7131567959        5.6797505442        2.2793785072
  C         0.9922845425        6.8624739720        2.7522942009
  N         0.8638434626        7.7245540612        1.5600416314
  H         0.9347718765        8.7378193771        1.8210725304
  H        -0.0302027644        7.5320794518        1.0736535542
  H         1.6120501252        7.4921946475        0.8850008625
  H         0.2789198034        7.2855622650        3.4812853323
  H         1.9969084060        6.9864863190        3.1554130936
  H         0.8342911486        5.8230110390        2.3905718800
 Pb         5.3726182139        4.9885678302       -0.2094040066
 Br         8.2657896176        4.8393918121       -0.6583786977
 Br         4.5211113684        7.4673572872        0.8641698943
 Br         6.6622179222        4.0833821108        2.1069226822
  C         7.4534559475        7.4544589879        2.6184487111
  N         7.5896801177        7.4517973669        1.1397688452
  H         7.7939328253        8.3995487283        0.7675521048
  H         6.7043886940        7.1344398329        0.7083888478
  H         8.3222424436        6.7956520528        0.8099414099
  H         6.7380230414        8.2128606404        2.8715820649
  H         8.3930337805        7.7155066775        3.0973172030
  H         7.1309252801        6.4769484027        2.9539144716
 Pb        -0.3553614272       -0.3363501488        4.3643774709
 Br         2.4273621611       -0.5261568380        3.6909586508
 Br         0.5500995241        2.2173102577        3.4432878887
 Br         1.0740333328        0.4425731540        6.6821256424
  C         3.2289940501        2.2403080839        7.5297543101
  N         3.2055010853        2.3420128133        6.0373875669
  H         3.6691906676        3.2079309321        5.7168442857
  H         2.2427491429        2.3870259217        5.6676313035
  H         3.6841341173        1.5439477523        5.5683405048
  H         2.2429076629        2.0210683426        7.9114989958
  H         3.5952083346        3.1501449455        7.9666538727
  H         3.8616897724        1.4072651639        7.7721276994
 Pb         5.3082777881       -0.2244765294        4.3783237200
 Br         8.2022965877       -0.1416530671        4.9996034159
 Br         6.2309834149        2.2332650725        5.5348633463
 Br         4.2149087444       -1.0194399016        6.8177715405
  C         9.6947990041        2.7859621917        7.3222085269
  N        10.0209271082        1.9422832913        6.1678445835
  H         9.4288819163        2.1805904937        5.3480277308
  H         9.9270415756        0.9402550453        6.4666585766
  H        10.9933291498        2.1335531954        5.8847534410
  H         9.8971491600        3.8313926520        7.0378877042
  H        10.3081421760        2.3774906139        8.1370300408
  H         8.6333508235        2.6724414557        7.5679606598
 Pb        -0.2952581473        4.7445628615        4.5554653232
 Br         2.6240370731        4.5995248701        3.7632534516
 Br        -1.2628848206        7.2672167664        5.5542098992
 Br         0.9957668569        4.0937768252        6.9529164352
  C         1.8004665931        7.3945511308        7.5233346717
  N         1.7935478267        7.3455182209        6.0477708972
  H         0.9495724998        7.7862961688        5.6578833877
  H         1.8280778955        6.3872443235        5.6699825843
  H         2.5834657419        7.8785835822        5.6580038822
  H         1.5464886407        8.3908117672        7.8645105620
  H         2.7855995153        7.1421731381        7.8979885306
  H         1.1089569321        6.6636772720        7.8810125789
 Pb         5.4439290679        4.7438753850        4.4986429975
 Br         8.3208256762        4.7055699399        5.2612410541
 Br         4.5256922636        7.2564302252        3.3797605719
 Br         4.0612742782        5.6227123546        6.7823693515
  C         6.8515841207        6.8658946068        7.2636099282
  N         6.7018909940        7.4668512439        5.9359852440
  H         7.0010440746        8.4749108071        6.0105918789
  H         5.7294396689        7.3690073400        5.5813346360
  H         7.3210554852        6.9755742027        5.2644259482
  H         6.2422527362        7.4504887938        7.9583230590
  H         7.8966439689        6.9646305472        7.5668099221
  H         6.6415564168        5.7887664577        7.0817864084
      96
 i =      155, E =      -806.2863855503
 Pb        -0.3304601344       -0.0029241403       -0.3372052617
 Br         2.5864279624        0.0107513945        0.5339705083
 Br         0.5620640402        2.4371144053        0.8843074213
 Br        -1.7241648804       -0.8135375808        1.9728836697
  C         4.0462018841        1.8726064518        2.7146992404
  N         4.0992089060        2.6960089073        1.4910714678
  H         4.0427245211        3.7110870867        1.7721708401
  H         3.2856485412        2.4505513364        0.8958753925
  H         4.9406395789        2.4468345975        0.9217751941
  H         3.0463946034        1.9698147787        3.1300508770
  H         4.7523661126        2.3264121264        3.4216502543
  H         4.1904323595        0.8258605793        2.3204069505
 Pb         5.4633813506       -0.0943992554       -0.1894584268
 Br         8.2585057405       -0.1337062041       -1.1979169222
 Br         6.1928026669        2.4464011814       -1.2614839575
 Br         6.7928537671        0.6810385317        2.1239633890
  C         9.0913989156        2.4546772889        2.6218503795
  N         8.9170817083        2.3031972347        1.1587680055
  H         9.6714474896        2.8085239279        0.6650237236
  H         8.0356430529        2.7257534775        0.8424130274
  H         8.9270835292        1.3263435425        0.8348533029
  H         8.1475212794        2.6682910177        3.1117811146
  H         9.7530142327        3.2909376778        2.7718859532
  H         9.5009489081        1.5566255098        3.0429838849
 Pb        -0.3431808076        4.9664145754       -0.0476306102
 Br         2.4962684745        5.1484641383        0.5275789752
 Br        -1.1880513923        7.4585748958       -1.1990613386
 Br        -1.7459589647        5.6699287174        2.2642036018
  C         0.9481238956        6.8866901646        2.7494196329
  N         0.8238558688        7.7464568396        1.5548752576
  H         0.8980228307        8.7642281378        1.8053489420
  H        -0.0874219433        7.5654254629        1.0872022106
  H         1.5561224571        7.4921818109        0.8710375978
  H         0.2290446569        7.2961935638        3.4802810331
  H         1.9488374083        7.0089253775        3.1518848592
  H         0.7947937105        5.8447256565        2.3796771035
 Pb         5.3606981309        4.9975961911       -0.2155289830
 Br         8.2505166771        4.8499212871       -0.6903299037
 Br         4.5081817667        7.4807871684        0.8517775807
 Br         6.6700224733        4.1063206547        2.0957619279
  C         7.4372126124        7.4756091682        2.6104288270
  N         7.5772414289        7.4557935843        1.1358732640
  H         7.7806557304        8.3980513200        0.7513295915
  H         6.6939542612        7.1317469897        0.7018226476
  H         8.3086287487        6.7936992479        0.8164023610
  H         6.7173261498        8.2330101516        2.8534302165
  H         8.3802444059        7.7525049367        3.0765642258
  H         7.1300462641        6.4973080824        2.9580289369
 Pb        -0.3581647753       -0.3427660195        4.3420316472
 Br         2.4238597670       -0.5316701583        3.6613699037
 Br         0.5533210459        2.2105656470        3.4382868704
 Br         1.1136669690        0.4155363660        6.6420812076
  C         3.2285445757        2.2396916310        7.5084214408
  N         3.2166791276        2.3522290453        6.0234341058
  H         3.7025345805        3.2083629603        5.7113768784
  H         2.2586939718        2.4315117830        5.6520410063
  H         3.6699595968        1.5395203554        5.5481278902
  H         2.2428193483        2.0169567180        7.8886522224
  H         3.5860036208        3.1625699504        7.9508640442
  H         3.8630076355        1.4073735805        7.7500962758
 Pb         5.2963617839       -0.2202735032        4.3579830596
 Br         8.1901773589       -0.1303624639        4.9944175022
 Br         6.2326970555        2.2390964252        5.5127721676
 Br         4.1893140799       -1.0137258957        6.7924476486
  C         9.7017961340        2.7881136432        7.3091944898
  N        10.0471893722        1.9442971578        6.1661628993
  H         9.4551658818        2.1652151006        5.3447610847
  H         9.9619965001        0.9394807529        6.4751433417
  H        11.0189504420        2.1447335501        5.8895608354
  H         9.8942740656        3.8328607987        7.0127281159
  H        10.3178328919        2.3975280940        8.1304120810
  H         8.6523386984        2.6610752897        7.5550027400
 Pb        -0.2987251248        4.7455479772        4.5311241206
 Br         2.6206551383        4.6159831042        3.7349559227
 Br        -1.2732375003        7.2795125009        5.5153594842
 Br         1.0084341678        4.1133814397        6.9222575200
  C         1.8002847499        7.4006178052        7.5038738473
  N         1.7817807317        7.3580775030        6.0268816266
  H         0.9176226004        7.7762848810        5.6454013822
  H         1.8436594831        6.3875225170        5.6497918881
  H         2.5627217360        7.9230636885        5.6337959473
  H         1.5314644509        8.3779043902        7.8405597689
  H         2.7819700582        7.1471875532        7.8810232685
  H         1.1019528044        6.6685312837        7.8565715934
 Pb         5.4385625877        4.7566240624        4.4823066056
 Br         8.3090703435        4.7046811223        5.2573019388
 Br         4.5120544186        7.2718230378        3.3707735579
 Br         4.0419772522        5.6222737706        6.7542312760
  C         6.8227800224        6.8953876738        7.2403767934
  N         6.6674337659        7.4907337490        5.9107889895
  H         6.9669934052        8.4956819471        5.9865292043
  H         5.6901678153        7.4025932276        5.5650685302
  H         7.2822006511        7.0010279157        5.2361072858
  H         6.1985433962        7.4736013384        7.9281970026
  H         7.8699675991        7.0114210414        7.5511041786
  H         6.6305096439        5.8094014873        7.0537217009
      96
 i =      156, E =      -806.2847692239
 Pb        -0.3322095949       -0.0078325327       -0.3372584063
 Br         2.5783909459        0.0236638561        0.5341821190
 Br         0.5457949966        2.4371107283        0.8842191768
 Br        -1.7007580496       -0.8375737518        1.9757966323
  C         4.0239887511        1.8703269491        2.7250431801
  N         4.0736401214        2.7023054569        1.5068885397
  H         4.0359998506        3.7141537859        1.7953442309
  H         3.2524520295        2.4785325337        0.9189429473
  H         4.9035039658        2.4470965812        0.9227696361
  H         3.0252997616        1.9522856466        3.1424294829
  H         4.7298812330        2.3190176086        3.4378593880
  H         4.1783882301        0.8314015289        2.3274238815
 Pb         5.4590571229       -0.0860611396       -0.1806261911
 Br         8.2557350137       -0.1405855187       -1.1983792324
 Br         6.1901022983        2.4513580087       -1.2502448402
 Br         6.7794622887        0.6886094929        2.1358846396
  C         9.0951914504        2.4429558231        2.6274962676
  N         8.9187389640        2.2872594594        1.1611863160
  H         9.6690435848        2.8057044473        0.6689515378
  H         8.0269404499        2.7228235918        0.8521364024
  H         8.9379591066        1.3091843722        0.8344070713
  H         8.1431835736        2.6422957608        3.1156490830
  H         9.7415463781        3.2896175095        2.7695427590
  H         9.5160865975        1.5488428167        3.0442129994
 Pb        -0.3506729101        4.9674243629       -0.0550754907
 Br         2.4919928255        5.1407835962        0.5171876947
 Br        -1.1793007898        7.4538369499       -1.2140258819
 Br        -1.7393304032        5.6633109247        2.2634930811
  C         0.9689716187        6.8762408824        2.7383571228
  N         0.8473379148        7.7372655282        1.5472407212
  H         0.9129221205        8.7560204548        1.8040266402
  H        -0.0550503458        7.5549145203        1.0653970724
  H         1.5886622050        7.4957955339        0.8724993739
  H         0.2629444141        7.2769694900        3.4783761774
  H         1.9695475266        6.9733605043        3.1287224808
  H         0.7983742370        5.8371993036        2.3709914974
 Pb         5.3602662836        5.0015643682       -0.2040305757
 Br         8.2438804543        4.8595236486       -0.6780788934
 Br         4.5134446550        7.4842104216        0.8649907062
 Br         6.6665200351        4.0908022978        2.1057956817
  C         7.4389300173        7.4685571108        2.6116011637
  N         7.5819480323        7.4613774151        1.1427385970
  H         7.7844409440        8.4006466873        0.7594994658
  H         6.7094019609        7.1226356906        0.6972023050
  H         8.3206727822        6.8026117288        0.8288097853
  H         6.7167928010        8.2230482659        2.8547844753
  H         8.3801875930        7.7431777776        3.0782717055
  H         7.1334148517        6.4896936829        2.9529530901
 Pb        -0.3550611691       -0.3467722021        4.3532460563
 Br         2.4344102197       -0.5402996088        3.6762910105
 Br         0.5463417614        2.2018713159        3.4469349977
 Br         1.0906122472        0.4367702799        6.6525889101
  C         3.2240344421        2.2397718084        7.5135369832
  N         3.2130527158        2.3285569747        6.0301361262
  H         3.6943856789        3.1824046551        5.6991355110
  H         2.2548922921        2.3967057734        5.6665045017
  H         3.6725751540        1.5204305395        5.5643154360
  H         2.2358961155        2.0281744575        7.8992496045
  H         3.5918071621        3.1635282316        7.9407448710
  H         3.8525513270        1.4085749061        7.7690512605
 Pb         5.3016253526       -0.2264835211        4.3720627013
 Br         8.2022955202       -0.1261850191        4.9954366909
 Br         6.2395207352        2.2317246673        5.5338116211
 Br         4.1992125577       -1.0175148422        6.8137030496
  C         9.6988773014        2.8075664712        7.3208034677
  N        10.0243294080        1.9671436927        6.1729428933
  H         9.4255176478        2.1922003781        5.3621701921
  H         9.9228337389        0.9606184890        6.4712240602
  H        10.9953793893        2.1541207699        5.8813683688
  H         9.8936869856        3.8472388008        7.0253456033
  H        10.3089954483        2.4140225883        8.1393983392
  H         8.6503385216        2.6804077814        7.5662598417
 Pb        -0.2999725538        4.7314099617        4.5325982881
 Br         2.6175151110        4.6079954458        3.7572251445
 Br        -1.2588545332        7.2709408001        5.5105501482
 Br         1.0010456000        4.1021890589        6.9286987034
  C         1.8118854641        7.3918163413        7.5219877618
  N         1.8012386044        7.3507376973        6.0434681100
  H         0.9371539915        7.7852972142        5.6729900813
  H         1.8300856322        6.3871485562        5.6748119312
  H         2.5879974055        7.8852826882        5.6457023634
  H         1.5404201870        8.3701827860        7.8633049043
  H         2.7929159883        7.1358414458        7.9067728607
  H         1.1144355677        6.6617992190        7.8764454664
 Pb         5.4408137241        4.7437813028        4.4958950435
 Br         8.3097525603        4.7003195535        5.2508304284
 Br         4.5182326945        7.2594173213        3.3865257749
 Br         4.0570787722        5.6195483485        6.7702764481
  C         6.8376131180        6.8966114711        7.2373103870
  N         6.6900070922        7.5008818143        5.9091982571
  H         6.9637407127        8.5079662784        5.9943873858
  H         5.7103905144        7.3958595449        5.5688797461
  H         7.3030503374        7.0147757118        5.2273907167
  H         6.2079261663        7.4606224930        7.9311960087
  H         7.8805788162        7.0249629772        7.5511985304
  H         6.6574682488        5.8113604068        7.0567278222
      96
 i =      157, E =      -806.2905495659
 Pb        -0.3340014572       -0.0010002147       -0.3539929969
 Br         2.5629626315        0.0216842763        0.5603821332
 Br         0.5485754858        2.4478391862        0.8758236675
 Br        -1.7306368811       -0.8031229588        1.9560342259
  C         4.0235516930        1.8851494666        2.7137493381
  N         4.0898828164        2.7030249615        1.4858099454
  H         4.0400303695        3.7130660030        1.7697903318
  H         3.2821179365        2.4821574505        0.8817492425
  H         4.9321418482        2.4498084485        0.9192510235
  H         3.0262970025        1.9827056198        3.1294630810
  H         4.7325038075        2.3324742965        3.4217986888
  H         4.1713648711        0.8444138978        2.3207970615
 Pb         5.4457852416       -0.0849818280       -0.1791902269
 Br         8.2325532151       -0.1468865650       -1.2169560997
 Br         6.1820931138        2.4563981595       -1.2490268380
 Br         6.7865198417        0.6942501624        2.1300475650
  C         9.0762936167        2.4460323778        2.6173939572
  N         8.9043711819        2.2960069568        1.1497724531
  H         9.6562224929        2.8087309468        0.6563837462
  H         8.0134114726        2.7545557026        0.8470466908
  H         8.9063328623        1.3156742657        0.8108869048
  H         8.1325565394        2.6695096433        3.1041612924
  H         9.7319750344        3.2859524750        2.7563920752
  H         9.4918521561        1.5464835765        3.0329019906
 Pb        -0.3555206662        4.9849820208       -0.0504302684
 Br         2.4846053084        5.1621638252        0.5367590151
 Br        -1.1871346468        7.4726213713       -1.2121365477
 Br        -1.7775535328        5.6484908789        2.2626001525
  C         0.9318415882        6.8976045048        2.7373340651
  N         0.8010884561        7.7490884685        1.5470876514
  H         0.8872366753        8.7690646165        1.7983517755
  H        -0.1092784518        7.5748623297        1.0808876152
  H         1.5278795518        7.4953502673        0.8548562467
  H         0.2183444695        7.2986331200        3.4699902764
  H         1.9309692410        6.9945524017        3.1299221334
  H         0.7693074525        5.8559531883        2.3714226552
 Pb         5.3522023172        5.0149311692       -0.2095774416
 Br         8.2260531583        4.8665551599       -0.7138367588
 Br         4.4997787879        7.5005933938        0.8567165946
 Br         6.6741428623        4.1224432056        2.0946784419
  C         7.4294974410        7.4959853750        2.6011572355
  N         7.5593022048        7.4635845011        1.1295562384
  H         7.7602703728        8.3966886513        0.7356526516
  H         6.6860946516        7.1154926531        0.6943113399
  H         8.3015042588        6.8102053173        0.8202571051
  H         6.7037107550        8.2529670376        2.8331869291
  H         8.3641641606        7.7815888084        3.0692034591
  H         7.1230368676        6.5220866554        2.9648223208
 Pb        -0.3557674691       -0.3534208178        4.3365552625
 Br         2.4279949548       -0.5502116992        3.6338903406
 Br         0.5519627160        2.1997005674        3.4445378670
 Br         1.1541025377        0.3956219660        6.6230899146
  C         3.2146092552        2.2583769216        7.5062989187
  N         3.2160230473        2.3456219164        6.0204933946
  H         3.7380553404        3.1843146411        5.6914902806
  H         2.2615572751        2.4599180214        5.6478984406
  H         3.6510977261        1.5166292123        5.5575015900
  H         2.2206550823        2.0422152027        7.8835691836
  H         3.5806678997        3.1711918565        7.9345992401
  H         3.8359575868        1.4302482655        7.7687480836
 Pb         5.2873186897       -0.2206752937        4.3581184258
 Br         8.1896002721       -0.1102452491        5.0014198099
 Br         6.2352376165        2.2439235639        5.5112923146
 Br         4.1681181950       -1.0116932198        6.7989581394
  C         9.7134363389        2.7900333519        7.3236661012
  N        10.0554149252        1.9464921063        6.1840126072
  H         9.4601304740        2.1593891018        5.3625459510
  H         9.9703037841        0.9436684410        6.4858948151
  H        11.0314687429        2.1472900524        5.9075454123
  H         9.8894288256        3.8331420210        7.0200060407
  H        10.3293767605        2.4050599268        8.1506945306
  H         8.6622596777        2.6401547369        7.5680306619
 Pb        -0.2990109300        4.7339193418        4.5226992104
 Br         2.6154825586        4.6272733795        3.7271407051
 Br        -1.2714791054        7.2824135251        5.4837696685
 Br         1.0209063986        4.1264105793        6.9180629910
  C         1.7964026682        7.3942070422        7.5049781854
  N         1.7924523535        7.3626896825        6.0260340803
  H         0.9119448632        7.7708772894        5.6613129234
  H         1.8507265494        6.4026543398        5.6491560418
  H         2.5627153866        7.9245064420        5.6255842838
  H         1.5331584742        8.3826742366        7.8590404059
  H         2.7808316487        7.1351651745        7.8896687296
  H         1.1039421214        6.6650225603        7.8509298747
 Pb         5.4372253268        4.7634853183        4.4826679995
 Br         8.2995181592        4.6936941317        5.2699433941
 Br         4.5055054834        7.2824995817        3.3806293277
 Br         4.0256353112        5.6303156370        6.7504281942
  C         6.8100637921        6.9338016735        7.2231239845
  N         6.6679532419        7.5396793063        5.8932266463
  H         6.9597870485        8.5468623441        5.9734402569
  H         5.6882552495        7.4352601923        5.5630220227
  H         7.2673532903        7.0334871307        5.2091687397
  H         6.1807359306        7.4979825907        7.9171445731
  H         7.8430653734        7.0603056310        7.5417116016
  H         6.6284768650        5.8540947838        7.0459848196
      96
 i =      158, E =      -806.2912224056
 Pb        -0.3311022061       -0.0040675184       -0.3583235534
 Br         2.5611401106        0.0278297801        0.5552280838
 Br         0.5492476329        2.4462022969        0.8821796035
 Br        -1.7230054546       -0.8074979037        1.9552315572
  C         3.9978941862        1.8875326491        2.7194007822
  N         4.0729844205        2.7073053387        1.4926507540
  H         4.0411584507        3.7175633552        1.7817624459
  H         3.2626271631        2.5048631791        0.8863667499
  H         4.9147477412        2.4426680995        0.9317075355
  H         2.9990447689        1.9827025637        3.1327140369
  H         4.7027206412        2.3413370659        3.4305234828
  H         4.1568348646        0.8474272998        2.3332552399
 Pb         5.4429343619       -0.0856750254       -0.1833348602
 Br         8.2259401865       -0.1519429404       -1.2153809075
 Br         6.1768680580        2.4543441880       -1.2524511143
 Br         6.7628719640        0.7003086332        2.1277994563
  C         9.0660288667        2.4361205854        2.6086465354
  N         8.8931028938        2.2888333543        1.1411128669
  H         9.6443732314        2.8046771191        0.6512171435
  H         8.0066483861        2.7309698944        0.8396311727
  H         8.9021115216        1.3151799907        0.8034097581
  H         8.1260051679        2.6560179526        3.0960232939
  H         9.7163671398        3.2774459007        2.7512192284
  H         9.4856892878        1.5364976333        3.0232846782
 Pb        -0.3564464717        4.9840800389       -0.0516198954
 Br         2.4824176478        5.1585312623        0.5354046305
 Br        -1.1830865715        7.4700323141       -1.2241173928
 Br        -1.7735862693        5.6383125872        2.2630308781
  C         0.9354005971        6.8960647735        2.7229592113
  N         0.7953139477        7.7522547344        1.5364886211
  H         0.8817008883        8.7689443749        1.7929111290
  H        -0.1116427428        7.5751780659        1.0719135861
  H         1.5195833002        7.5119724845        0.8425733794
  H         0.2232206827        7.2896555006        3.4553347646
  H         1.9378267952        6.9945594225        3.1172303126
  H         0.7785539198        5.8549423909        2.3595082232
 Pb         5.3478923680        5.0096950694       -0.2082399129
 Br         8.2167017336        4.8701396084       -0.7151758046
 Br         4.4983788579        7.4996202607        0.8548034709
 Br         6.6652286524        4.1204696025        2.0950152781
  C         7.4253403688        7.5058652180        2.5993196827
  N         7.5615598121        7.4603319157        1.1284640172
  H         7.7573274389        8.3917762110        0.7260611893
  H         6.6959205582        7.0958113818        0.6969785475
  H         8.3123420882        6.8152013527        0.8294190762
  H         6.7000313647        8.2609255710        2.8266967062
  H         8.3592573969        7.7895791333        3.0688219205
  H         7.1215208372        6.5343581401        2.9678478803
 Pb        -0.3593439358       -0.3551216820        4.3399612037
 Br         2.4213109464       -0.5608368768        3.6290965798
 Br         0.5475715608        2.1961431704        3.4460404709
 Br         1.1550989396        0.3895104055        6.6232183742
  C         3.2047309049        2.2655630115        7.5059471973
  N         3.2117107293        2.3422711271        6.0214316742
  H         3.7372190093        3.1724085862        5.6904062449
  H         2.2623781883        2.4666701598        5.6440160113
  H         3.6412769082        1.5119234326        5.5665042920
  H         2.2103692094        2.0664911043        7.8794565785
  H         3.5727715474        3.1800770084        7.9293605387
  H         3.8218654975        1.4367411889        7.7826957860
 Pb         5.2778246453       -0.2230052844        4.3547407780
 Br         8.1810748470       -0.1014107157        5.0001441871
 Br         6.2269412682        2.2421620698        5.5083949340
 Br         4.1706869464       -1.0123632533        6.7978024944
  C         9.7073613485        2.7922537524        7.3342387498
  N        10.0501650660        1.9466503740        6.1902583726
  H         9.4508598299        2.1707753005        5.3764955647
  H         9.9587099629        0.9433339375        6.4875634131
  H        11.0226220726        2.1380221881        5.9130380290
  H         9.8747037395        3.8348052385        7.0302878710
  H        10.3308186977        2.4064242417        8.1652681894
  H         8.6591916038        2.6299233919        7.5891324521
 Pb        -0.2996302435        4.7310807256        4.5231314918
 Br         2.6110792664        4.6398863873        3.7353263207
 Br        -1.2722980390        7.2777729235        5.4815129579
 Br         1.0138059301        4.1307659176        6.9175403085
  C         1.8069288331        7.3952908680        7.5114832509
  N         1.7907471942        7.3670545196        6.0331554602
  H         0.9216154433        7.7799935674        5.6658941222
  H         1.8471378484        6.4079539607        5.6471168440
  H         2.5683603630        7.9305704918        5.6326533873
  H         1.5336687924        8.3786315755        7.8659525302
  H         2.7868870135        7.1575293167        7.8936238128
  H         1.1103429058        6.6597563190        7.8558255218
 Pb         5.4335508084        4.7646980710        4.4833352994
 Br         8.2927053430        4.6837696453        5.2733331223
 Br         4.5049421339        7.2805965879        3.3762214537
 Br         4.0271359928        5.6275321380        6.7518245299
  C         6.8073104182        6.9313340044        7.2216636625
  N         6.6562500487        7.5481818599        5.8971749394
  H         6.9525361253        8.5557450829        5.9813294318
  H         5.6842941239        7.4370298396        5.5621337790
  H         7.2581448088        7.0561859068        5.2128074897
  H         6.1695216033        7.4902416484        7.9115868379
  H         7.8386777234        7.0687431247        7.5425843435
  H         6.6219193390        5.8537366011        7.0398099096
      96
 i =      159, E =      -806.2926055120
 Pb        -0.3217425385       -0.0023884541       -0.3751037160
 Br         2.5577914474        0.0256085103        0.5506162681
 Br         0.5566384751        2.4511132625        0.8793301160
 Br        -1.7430472797       -0.7923812736        1.9380833513
  C         3.9818179867        1.8926178373        2.7214804397
  N         4.0717953412        2.7061578722        1.4933757721
  H         4.0383958995        3.7168136737        1.7841123223
  H         3.2631555028        2.5082498269        0.8787791278
  H         4.9220363626        2.4362700148        0.9478929569
  H         2.9747191476        1.9759417809        3.1270010909
  H         4.6817963873        2.3543497986        3.4339899677
  H         4.1483033109        0.8543521149        2.3357154214
 Pb         5.4332723017       -0.0863193277       -0.1829901527
 Br         8.2118500446       -0.1568328609       -1.2208204490
 Br         6.1654658907        2.4567170674       -1.2510376791
 Br         6.7544134395        0.7038052154        2.1211858199
  C         9.0546906558        2.4314444039        2.5932544168
  N         8.8793449649        2.2954296936        1.1240035912
  H         9.6366056764        2.8121211309        0.6422284026
  H         8.0014969486        2.7402838864        0.8232866265
  H         8.8815353841        1.3232590828        0.7803182603
  H         8.1177043345        2.6584134860        3.0839627214
  H         9.7125581972        3.2658667281        2.7361685943
  H         9.4650792869        1.5268748320        3.0032898310
 Pb        -0.3590533642        4.9897241844       -0.0554555948
 Br         2.4743410807        5.1639726871        0.5487090008
 Br        -1.1795684502        7.4809762064       -1.2331502252
 Br        -1.7918940515        5.6241515021        2.2556283235
  C         0.9086229397        6.9077221410        2.7041502661
  N         0.7614695542        7.7668816213        1.5187162862
  H         0.8590382303        8.7802304574        1.7768049831
  H        -0.1589114233        7.6005942678        1.0716855522
  H         1.4741613515        7.5234577436        0.8141257339
  H         0.1952981834        7.2960634773        3.4390132940
  H         1.9124332621        7.0105083425        3.0996394740
  H         0.7584797962        5.8662019085        2.3429735343
 Pb         5.3335215566        5.0124950458       -0.2107708574
 Br         8.1974532967        4.8827938307       -0.7440787858
 Br         4.4893108437        7.5101874585        0.8440676764
 Br         6.6656854394        4.1371518746        2.0890075467
  C         7.4098955206        7.5301899705        2.5917844692
  N         7.5550151526        7.4649718492        1.1231453026
  H         7.7376597721        8.3917256472        0.7018369516
  H         6.6941410458        7.0822656386        0.6968329540
  H         8.3107776640        6.8137250101        0.8374699645
  H         6.6806059539        8.2850289631        2.8085714457
  H         8.3455561062        7.8238510421        3.0555372267
  H         7.1107204482        6.5617370112        2.9728613822
 Pb        -0.3615811335       -0.3617987816        4.3258292866
 Br         2.4128195007       -0.5792411394        3.6042037899
 Br         0.5479134321        2.1899566166        3.4494157078
 Br         1.1867739664        0.3632052522        6.5964650665
  C         3.1918592888        2.2748235096        7.4930093341
  N         3.2123790870        2.3474675820        6.0099551108
  H         3.7683916939        3.1590235057        5.6816512023
  H         2.2704316584        2.5096775731        5.6233834271
  H         3.6129204651        1.4968992135        5.5578350275
  H         2.1931233394        2.0848595607        7.8582978540
  H         3.5536955524        3.2018308839        7.9159674692
  H         3.8104476632        1.4467870479        7.7864671669
 Pb         5.2630147320       -0.2168130318        4.3382861962
 Br         8.1668212323       -0.0821663391        4.9966224250
 Br         6.2167250498        2.2489202105        5.4878221714
 Br         4.1466921949       -1.0043601180        6.7808538686
  C         9.7089317156        2.7911959662        7.3371411718
  N        10.0655116896        1.9435906369        6.1990639310
  H         9.4709720122        2.1632056718        5.3786912684
  H         9.9786393554        0.9380171305        6.4977161985
  H        11.0365063912        2.1286795992        5.9246705375
  H         9.8642352276        3.8335862768        7.0257803847
  H        10.3453270124        2.4226061765        8.1631703473
  H         8.6658828402        2.6100073857        7.5947465697
 Pb        -0.2984459241        4.7314753018        4.5085170438
 Br         2.6097040645        4.6600437096        3.7175625784
 Br        -1.2785418970        7.2801386861        5.4525624223
 Br         1.0166573794        4.1524919483        6.8978969857
  C         1.8074442776        7.3967498545        7.4993663239
  N         1.7883741811        7.3823517498        6.0214200276
  H         0.8995601760        7.7811999489        5.6590899184
  H         1.8555301415        6.4286468761        5.6315264410
  H         2.5568337185        7.9511243849        5.6233696244
  H         1.5269810951        8.3730728713        7.8624868290
  H         2.7908844188        7.1623662295        7.8788419253
  H         1.1185003929        6.6547639046        7.8390195969
 Pb         5.4287790233        4.7778859811        4.4733277966
 Br         8.2822853133        4.6713822583        5.2792443428
 Br         4.4923400486        7.2949007327        3.3651813309
 Br         4.0177995403        5.6238991328        6.7352992532
  C         6.7851268624        6.9588152632        7.2022433933
  N         6.6332190880        7.5733027405        5.8765117013
  H         6.9257779966        8.5804202385        5.9651566124
  H         5.6529009501        7.4722329597        5.5479184593
  H         7.2334836594        7.0951310763        5.1880680949
  H         6.1323944658        7.5076855146        7.8871771505
  H         7.8148046754        7.1182441379        7.5282934256
  H         6.6055856019        5.8800417255        7.0127738278
      96
 i =      160, E =      -806.2932041344
 Pb        -0.3168362705       -0.0008388297       -0.3766874283
 Br         2.5546493885        0.0271055617        0.5500404078
 Br         0.5557516827        2.4565801875        0.8804745596
 Br        -1.7418402948       -0.7915414191        1.9353881738
  C         3.9665610160        1.8925531561        2.7269962738
  N         4.0609047089        2.7136418003        1.5016462051
  H         4.0378499815        3.7221410254        1.7946491622
  H         3.2524075528        2.5242702525        0.8833983276
  H         4.9072793164        2.4338659149        0.9563621787
  H         2.9563597943        1.9715715383        3.1275102420
  H         4.6611223363        2.3591619648        3.4423578128
  H         4.1368717689        0.8565582957        2.3391527392
 Pb         5.4257137368       -0.0861551578       -0.1794745709
 Br         8.2039651674       -0.1574205173       -1.2195863771
 Br         6.1539243583        2.4600871042       -1.2452550405
 Br         6.7483145072        0.7082817029        2.1243666529
  C         9.0476060434        2.4231906389        2.5916300333
  N         8.8690834076        2.2933564101        1.1206054336
  H         9.6235509840        2.8159603568        0.6439862496
  H         7.9914263825        2.7453156931        0.8188264971
  H         8.8713750012        1.3213529552        0.7713028717
  H         8.1111335288        2.6497499739        3.0859886859
  H         9.7065841506        3.2583342647        2.7331103523
  H         9.4554072082        1.5171868751        2.9974715450
 Pb        -0.3611574314        4.9967603013       -0.0587905485
 Br         2.4683598091        5.1712721166        0.5561209905
 Br        -1.1731187759        7.4910773295       -1.2419849186
 Br        -1.7935401978        5.6223954286        2.2545610372
  C         0.9085226831        6.9182466098        2.6910151732
  N         0.7597900642        7.7763746529        1.5050452663
  H         0.8572225612        8.7862849724        1.7687528169
  H        -0.1695770925        7.6186643823        1.0672881822
  H         1.4659134079        7.5335545512        0.7922989529
  H         0.1969268973        7.3042238830        3.4289100939
  H         1.9128262926        7.0262891445        3.0827636541
  H         0.7592440804        5.8759419031        2.3312853842
 Pb         5.3265215834        5.0173132731       -0.2060787422
 Br         8.1862336575        4.8889676664       -0.7544656238
 Br         4.4890609634        7.5204848670        0.8431246978
 Br         6.6634681748        4.1403211232        2.0915245081
  C         7.4055270125        7.5447260461        2.5920476258
  N         7.5553306150        7.4692453440        1.1238761939
  H         7.7211799827        8.3925697093        0.6927877043
  H         6.6986330029        7.0717331955        0.6996181771
  H         8.3176779301        6.8240459375        0.8447078294
  H         6.6762851094        8.3027850070        2.8030001292
  H         8.3417668031        7.8373973533        3.0546803926
  H         7.0997763220        6.5805894716        2.9783055432
 Pb        -0.3602027905       -0.3673534167        4.3272864879
 Br         2.4103812307       -0.5909075192        3.6012250077
 Br         0.5464702384        2.1855071118        3.4626779368
 Br         1.1928222102        0.3612227009        6.5951085768
  C         3.1772156314        2.2846016897        7.4970351167
  N         3.2055822604        2.3503011609        6.0104637884
  H         3.7774195506        3.1497190980        5.6821688868
  H         2.2688986090        2.5270625246        5.6185377405
  H         3.5910694208        1.4945733351        5.5607153827
  H         2.1735710864        2.0948630354        7.8593906554
  H         3.5411214141        3.2111316370        7.9168622340
  H         3.7924852432        1.4583565831        7.7955437310
 Pb         5.2567318763       -0.2143622793        4.3381958018
 Br         8.1620888881       -0.0733763320        5.0023454229
 Br         6.2074664647        2.2513966774        5.4881301424
 Br         4.1417580289       -1.0017295754        6.7839886406
  C         9.7033455433        2.7901303925        7.3471902472
  N        10.0593354528        1.9491303487        6.2115183624
  H         9.4744476538        2.1704300463        5.3848114942
  H         9.9683044734        0.9371764474        6.5052183454
  H        11.0389170262        2.1279764307        5.9379946894
  H         9.8485072100        3.8317357236        7.0352647519
  H        10.3474178701        2.4312827734        8.1689555654
  H         8.6613849396        2.5942502847        7.6020525221
 Pb        -0.2961482286        4.7303248356        4.5050487045
 Br         2.6104106577        4.6722789728        3.7142110166
 Br        -1.2716600268        7.2794883230        5.4400055910
 Br         1.0161471592        4.1587494273        6.8983878795
  C         1.8155311215        7.4002365881        7.5081829030
  N         1.7867472976        7.3909322907        6.0294945092
  H         0.9084058743        7.7890212925        5.6632536209
  H         1.8573372301        6.4353410993        5.6307438655
  H         2.5595240045        7.9675059130        5.6322086105
  H         1.5217112294        8.3675410621        7.8724155874
  H         2.8017068867        7.1710550177        7.8846502562
  H         1.1320802643        6.6514079236        7.8433938099
 Pb         5.4277400548        4.7818786873        4.4761760837
 Br         8.2791948676        4.6628166982        5.2821064631
 Br         4.4891960070        7.3023027468        3.3704717098
 Br         4.0128511636        5.6245515337        6.7393081952
  C         6.7791258550        6.9745025873        7.1941365351
  N         6.6327735350        7.5896946862        5.8680410312
  H         6.9125226982        8.5974308066        5.9682861762
  H         5.6473196502        7.4876037944        5.5425076890
  H         7.2323065355        7.1169917317        5.1739221009
  H         6.1231616484        7.5125481803        7.8841205791
  H         7.8058378534        7.1386062156        7.5236225762
  H         6.6031389020        5.8982122702        7.0074583432
      96
 i =      161, E =      -806.2931896158
 Pb        -0.3156541369        0.0026600696       -0.3657658347
 Br         2.5546765080        0.0313410202        0.5524113203
 Br         0.5490489589        2.4634187620        0.8883413916
 Br        -1.7266045925       -0.8000426704        1.9416554424
  C         3.9570431934        1.8918767153        2.7281575780
  N         4.0551432916        2.7156018720        1.5035247518
  H         4.0471161275        3.7238850345        1.8029056289
  H         3.2382627618        2.5433038536        0.8892150228
  H         4.8928959485        2.4279841836        0.9510681676
  H         2.9457590189        1.9743589405        3.1259015128
  H         4.6460986353        2.3564682559        3.4475607691
  H         4.1239267725        0.8564859862        2.3389160101
 Pb         5.4248770725       -0.0828859943       -0.1796214156
 Br         8.2045377168       -0.1526942484       -1.2117466779
 Br         6.1466192084        2.4654559472       -1.2419758908
 Br         6.7437510829        0.7115109279        2.1267344977
  C         9.0482681376        2.4191827061        2.5919324629
  N         8.8614679766        2.2914307519        1.1211100563
  H         9.6136525000        2.8211579670        0.6446956539
  H         7.9789286212        2.7447110437        0.8207811020
  H         8.8686144792        1.3225099950        0.7677623014
  H         8.1134043540        2.6364305170        3.0924396815
  H         9.7034755418        3.2559849228        2.7342963483
  H         9.4623987909        1.5138262995        2.9900393629
 Pb        -0.3637134934        5.0054712003       -0.0599989860
 Br         2.4650590714        5.1757832248        0.5593340164
 Br        -1.1669715928        7.5010256425       -1.2493688686
 Br        -1.7879804461        5.6275666091        2.2570475774
  C         0.9254943190        6.9196983768        2.6798320435
  N         0.7709841826        7.7794103326        1.4949219781
  H         0.8712361023        8.7856024184        1.7640617227
  H        -0.1588960977        7.6235207681        1.0602567735
  H         1.4764993042        7.5378362961        0.7785342782
  H         0.2167731770        7.3074110832        3.4169679612
  H         1.9325747162        7.0339063387        3.0644278243
  H         0.7722148982        5.8769355714        2.3245485581
 Pb         5.3244932900        5.0241423307       -0.1988490145
 Br         8.1816669270        4.8962140047       -0.7548199624
 Br         4.4917259138        7.5306868534        0.8464707895
 Br         6.6620722292        4.1384151079        2.0935951581
  C         7.4098498128        7.5541512558        2.5918216418
  N         7.5603319968        7.4756690223        1.1244554310
  H         7.7134303264        8.4000297945        0.6874037024
  H         6.7070781033        7.0673378672        0.7014317458
  H         8.3294428107        6.8418799052        0.8458530445
  H         6.6827470345        8.3166159183        2.7980755955
  H         8.3462798823        7.8381029544        3.0587022292
  H         7.0895229972        6.5954754093        2.9756714071
 Pb        -0.3606107907       -0.3686944378        4.3346479379
 Br         2.4082109248       -0.6003374320        3.6050567842
 Br         0.5459736743        2.1848102081        3.4760751371
 Br         1.1825366063        0.3717737099        6.6038859573
  C         3.1620993428        2.2920679535        7.4990844604
  N         3.1949539232        2.3533298685        6.0108375041
  H         3.7799357842        3.1433669090        5.6777221002
  H         2.2612991981        2.5325645377        5.6170499451
  H         3.5704312635        1.4885766876        5.5648340189
  H         2.1577375162        2.1037943311        7.8604807366
  H         3.5274609594        3.2194033054        7.9143717744
  H         3.7770727828        1.4683519829        7.8009378402
 Pb         5.2546921159       -0.2173668784        4.3381112988
 Br         8.1603085225       -0.0713092287        5.0009820661
 Br         6.1995500882        2.2474388604        5.4954140129
 Br         4.1515163811       -0.9986656484        6.7857227328
  C         9.6973772100        2.7908170842        7.3534246345
  N        10.0544003753        1.9533680506        6.2188149454
  H         9.4756927846        2.1807091310        5.3895179159
  H         9.9544092507        0.9434559681        6.5023401550
  H        11.0361586224        2.1147189887        5.9449803809
  H         9.8392707053        3.8307616270        7.0433511093
  H        10.3467752850        2.4289311335        8.1726863306
  H         8.6593518871        2.5890074540        7.6094806664
 Pb        -0.2913064169        4.7306870953        4.5068693376
 Br         2.6134268176        4.6761896138        3.7122460296
 Br        -1.2618875467        7.2792148974        5.4360196189
 Br         1.0110234080        4.1643736476        6.9037497471
  C         1.8196026089        7.4050692654        7.5153407270
  N         1.7971901214        7.3947660313        6.0367298529
  H         0.9155213579        7.8008580954        5.6679256524
  H         1.8563036616        6.4417508398        5.6381568304
  H         2.5736651821        7.9605619513        5.6464458419
  H         1.5189171425        8.3684055346        7.8838215761
  H         2.8104770904        7.1743526469        7.8883824056
  H         1.1465252284        6.6494527858        7.8526776230
 Pb         5.4290338429        4.7786776571        4.4782768322
 Br         8.2826553039        4.6555951320        5.2837902713
 Br         4.4937034618        7.3033422495        3.3723218241
 Br         4.0130414457        5.6251740211        6.7440111590
  C         6.7829592932        6.9784256620        7.1913321741
  N         6.6368675363        7.5967583665        5.8669285827
  H         6.9122016062        8.6075527330        5.9697649220
  H         5.6601285885        7.4892112909        5.5302802902
  H         7.2391315065        7.1264744822        5.1685394820
  H         6.1294901671        7.5200437279        7.8810800245
  H         7.8084344950        7.1348750847        7.5184289268
  H         6.5978830027        5.9075572408        7.0087104861
      96
 i =      162, E =      -806.2943365366
 Pb        -0.3128836952        0.0080712417       -0.3628248582
 Br         2.5537123223        0.0315250520        0.5648645653
 Br         0.5489104032        2.4701541232        0.8927776322
 Br        -1.7344127717       -0.7913817541        1.9393809935
  C         3.9559579466        1.8992133431        2.7275466608
  N         4.0576699327        2.7248220713        1.5044493886
  H         4.0608585433        3.7334640714        1.8037005942
  H         3.2355907916        2.5660911904        0.8989927972
  H         4.8851991562        2.4334729297        0.9455151232
  H         2.9422992671        1.9871785591        3.1221269420
  H         4.6395252438        2.3610639410        3.4529857524
  H         4.1196257698        0.8607645424        2.3360917906
 Pb         5.4205369750       -0.0810493718       -0.1810178256
 Br         8.1996601387       -0.1485534216       -1.2186355431
 Br         6.1382599436        2.4696455022       -1.2418688459
 Br         6.7441591010        0.7146369637        2.1245917272
  C         9.0449373645        2.4188528477        2.5853323406
  N         8.8548284375        2.2941602246        1.1146769106
  H         9.6055055422        2.8227464029        0.6367335508
  H         7.9694754524        2.7507160222        0.8171739961
  H         8.8586376162        1.3256833551        0.7572524663
  H         8.1103772048        2.6319415389        3.0900427331
  H         9.7030724391        3.2518071625        2.7299264360
  H         9.4600262247        1.5115230139        2.9781121380
 Pb        -0.3691764234        5.0142752829       -0.0606554646
 Br         2.4602052910        5.1837954458        0.5648866678
 Br        -1.1660511125        7.5131527952       -1.2513449645
 Br        -1.8008788783        5.6214861579        2.2573212488
  C         0.9185366430        6.9178610187        2.6720906321
  N         0.7590070738        7.7842798113        1.4908985682
  H         0.8729210385        8.7876392628        1.7696665469
  H        -0.1709728903        7.6382036409        1.0584279129
  H         1.4602690092        7.5391864083        0.7730388002
  H         0.2125714490        7.3111928925        3.4073569129
  H         1.9267153607        7.0302809420        3.0526026521
  H         0.7559317494        5.8764171473        2.3186662523
 Pb         5.3189139562        5.0317669816       -0.1990661922
 Br         8.1718889881        4.9003138231       -0.7683424836
 Br         4.4856784334        7.5399135103        0.8435133454
 Br         6.6686810816        4.1507609924        2.0911959837
  C         7.4011334956        7.5719747538        2.5882529682
  N         7.5531646563        7.4865333886        1.1213066772
  H         7.6943796234        8.4118345784        0.6794174583
  H         6.7031988595        7.0650905013        0.7031429171
  H         8.3280923585        6.8598444698        0.8459734115
  H         6.6771639438        8.3398604107        2.7895739318
  H         8.3363381638        7.8514543562        3.0606729637
  H         7.0758441628        6.6182527271        2.9763452529
 Pb        -0.3598700600       -0.3707670825        4.3314836384
 Br         2.4021973257       -0.6085279215        3.5886383116
 Br         0.5516248658        2.1852305847        3.4849000122
 Br         1.2028175037        0.3615677231        6.6005312223
  C         3.1487570029        2.2939494687        7.4971652858
  N         3.1923602816        2.3514958698        6.0045547016
  H         3.8031553312        3.1279571078        5.6771588492
  H         2.2583974333        2.5620957949        5.6030065399
  H         3.5544357590        1.4846243181        5.5643668035
  H         2.1449314092        2.1056127206        7.8534515792
  H         3.5132492208        3.2170980915        7.9135620468
  H         3.7636274647        1.4716403576        7.8017578755
 Pb         5.2467187347       -0.2128939160        4.3327543851
 Br         8.1511424341       -0.0630309890        5.0067980444
 Br         6.1971197895        2.2520658931        5.4931690607
 Br         4.1407143786       -0.9906857411        6.7799433973
  C         9.7076131887        2.7845995039        7.3594307113
  N        10.0664927921        1.9456668715        6.2256623195
  H         9.4976228216        2.1724341753        5.3866018953
  H         9.9634462002        0.9353615539        6.5091326767
  H        11.0527223948        2.1038120705        5.9594720557
  H         9.8370870842        3.8277071037        7.0451780943
  H        10.3659337824        2.4286396029        8.1741652288
  H         8.6734305103        2.5681808743        7.6237609615
 Pb        -0.2894910613        4.7337177925        4.5042481014
 Br         2.6144074947        4.6875995424        3.7075051293
 Br        -1.2658373945        7.2821894880        5.4241524512
 Br         1.0166089969        4.1792368719        6.9031745521
  C         1.8147460195        7.4142637330        7.5114679864
  N         1.7913340460        7.4044465726        6.0330356830
  H         0.9083690929        7.8073293430        5.6660454129
  H         1.8539481954        6.4522541118        5.6363727310
  H         2.5650517352        7.9758000701        5.6485464081
  H         1.5107831675        8.3803615806        7.8853086793
  H         2.8091168232        7.1937098353        7.8781107974
  H         1.1537965070        6.6508382243        7.8555927934
 Pb         5.4264908715        4.7873748468        4.4759283141
 Br         8.2801479471        4.6488004880        5.2905449557
 Br         4.4898854335        7.3149261833        3.3700001835
 Br         4.0030288704        5.6263734126        6.7404296777
  C         6.7694486290        6.9878501829        7.1872246148
  N         6.6268721178        7.6057926271        5.8640733375
  H         6.9051803105        8.6172000746        5.9650872015
  H         5.6540166159        7.5025646742        5.5203980875
  H         7.2319658080        7.1371697538        5.1656615540
  H         6.1180948023        7.5340691328        7.8755192650
  H         7.8003250683        7.1355800358        7.5122777290
  H         6.5825197239        5.9178206061        7.0040022374
      96
 i =      163, E =      -806.2944871794
 Pb        -0.3130614435        0.0100307612       -0.3555851434
 Br         2.5575163094        0.0361375125        0.5680935165
 Br         0.5446434162        2.4712348070        0.9000897671
 Br        -1.7339210634       -0.7977323476        1.9442346978
  C         3.9615729852        1.8992184470        2.7283114282
  N         4.0593635340        2.7238312446        1.5058989355
  H         4.0682527441        3.7341924484        1.8054455692
  H         3.2304095187        2.5705383174        0.9065901110
  H         4.8813181346        2.4346416503        0.9375572343
  H         2.9464713728        1.9877399869        3.1204382184
  H         4.6428207854        2.3597225062        3.4566273133
  H         4.1239071867        0.8582890491        2.3355555849
 Pb         5.4224445792       -0.0790519119       -0.1788976358
 Br         8.2055445984       -0.1480083237       -1.2161570976
 Br         6.1323748386        2.4690971924       -1.2417853054
 Br         6.7449005709        0.7147624986        2.1260896256
  C         9.0482449283        2.4180692470        2.5880315269
  N         8.8579155706        2.2932129476        1.1192276589
  H         9.6047733222        2.8238440868        0.6354106049
  H         7.9697045985        2.7389133570        0.8231984392
  H         8.8646924124        1.3224173847        0.7618315693
  H         8.1137992219        2.6299452405        3.0951114177
  H         9.7105279584        3.2491186503        2.7335491193
  H         9.4668185516        1.5104691804        2.9789206498
 Pb        -0.3699336878        5.0146747260       -0.0625632700
 Br         2.4635958242        5.1836955267        0.5589026562
 Br        -1.1631684486        7.5150632243       -1.2538641821
 Br        -1.7964410664        5.6281238716        2.2560529255
  C         0.9282693430        6.9202411766        2.6705961205
  N         0.7711276191        7.7829594886        1.4889785005
  H         0.8839762624        8.7846237482        1.7717846331
  H        -0.1561670696        7.6357764738        1.0538408734
  H         1.4732566666        7.5414726461        0.7724689791
  H         0.2261827347        7.3163130748        3.4069184131
  H         1.9390514077        7.0284398354        3.0468071507
  H         0.7613682204        5.8794393557        2.3191061566
 Pb         5.3216622370        5.0301574124       -0.1971945914
 Br         8.1763738663        4.8948950310       -0.7622136002
 Br         4.4938245508        7.5379314123        0.8451422381
 Br         6.6720603590        4.1483847969        2.0936379814
  C         7.4067600820        7.5706003358        2.5895525413
  N         7.5597023118        7.4912418022        1.1220223212
  H         7.6923756874        8.4180471246        0.6844820701
  H         6.7100265187        7.0683505647        0.7063392558
  H         8.3374913724        6.8701357893        0.8418745447
  H         6.6908202077        8.3456998498        2.7943806920
  H         8.3420672510        7.8411713165        3.0672167152
  H         7.0720260271        6.6184369868        2.9765150836
 Pb        -0.3588646464       -0.3689126257        4.3327662502
 Br         2.4020829877       -0.6020235112        3.5956421518
 Br         0.5544247720        2.1871310997        3.4846145079
 Br         1.1916283050        0.3689517955        6.6068387732
  C         3.1454748011        2.2938439278        7.4974558339
  N         3.1862590201        2.3611224619        6.0049713609
  H         3.7933951598        3.1331357195        5.6796278265
  H         2.2601041706        2.5605601652        5.5997778498
  H         3.5444734231        1.4859363711        5.5653422975
  H         2.1414347867        2.0996530618        7.8548112476
  H         3.5091556265        3.2140871092        7.9184889234
  H         3.7589043783        1.4706890908        7.7990694913
 Pb         5.2486879765       -0.2100784778        4.3348694055
 Br         8.1507293908       -0.0690745692        5.0104968493
 Br         6.1979269072        2.2536685308        5.4973086307
 Br         4.1434072451       -0.9906543262        6.7820644700
  C         9.7073089772        2.7838334136        7.3566620555
  N        10.0592890571        1.9431489742        6.2187369420
  H         9.4970394567        2.1745737025        5.3772724920
  H         9.9467262303        0.9348677876        6.5014781049
  H        11.0496591569        2.0938329018        5.9600338232
  H         9.8363746398        3.8275484376        7.0438288044
  H        10.3653230896        2.4254411819        8.1727008004
  H         8.6738227289        2.5692479824        7.6256298141
 Pb        -0.2879711422        4.7349026770        4.5044081123
 Br         2.6168139295        4.6876652883        3.7063780779
 Br        -1.2618389468        7.2800830540        5.4247818175
 Br         1.0125627282        4.1767904331        6.9045407191
  C         1.8177534527        7.4187312766        7.5132715410
  N         1.7903057728        7.4043904309        6.0349507235
  H         0.9154095955        7.8146360967        5.6669347225
  H         1.8478701392        6.4520892179        5.6395271461
  H         2.5658522251        7.9711038022        5.6504042058
  H         1.5077468462        8.3850191165        7.8848677247
  H         2.8146098217        7.2051905546        7.8765834553
  H         1.1625479655        6.6486959586        7.8604704391
 Pb         5.4275234205        4.7871836392        4.4766637031
 Br         8.2838805715        4.6487314069        5.2863828482
 Br         4.4962286937        7.3163338745        3.3701351578
 Br         4.0061605822        5.6252791087        6.7433317384
  C         6.7722728837        6.9762551599        7.1871073674
  N         6.6325878841        7.5910332798        5.8645780594
  H         6.9050959918        8.6026497173        5.9656573728
  H         5.6569587565        7.4858499164        5.5170702098
  H         7.2492041788        7.1288227348        5.1745926538
  H         6.1302932185        7.5272991262        7.8790199235
  H         7.8081764430        7.1135033006        7.5076754793
  H         6.5812689237        5.9044974259        7.0061326207
      96
 i =      164, E =      -806.2951177038
 Pb        -0.3107848106        0.0136028450       -0.3577116561
 Br         2.5568562330        0.0404237865        0.5666773514
 Br         0.5421220001        2.4776337897        0.9004266372
 Br        -1.7356586867       -0.7927766886        1.9393935135
  C         3.9643677738        1.8996119089        2.7284780907
  N         4.0604169339        2.7217878688        1.5052059338
  H         4.0721190821        3.7329048898        1.8032654178
  H         3.2299400890        2.5670589108        0.9054424832
  H         4.8829201280        2.4301461326        0.9321416136
  H         2.9498107897        1.9867865911        3.1161218984
  H         4.6442183395        2.3618158808        3.4574135435
  H         4.1269901461        0.8584793753        2.3363646178
 Pb         5.4182587786       -0.0768002030       -0.1797519166
 Br         8.2025112253       -0.1484339699       -1.2119796863
 Br         6.1263685367        2.4716232632       -1.2392817429
 Br         6.7437894151        0.7143925312        2.1221047489
  C         9.0481909033        2.4225564451        2.5839659274
  N         8.8538052261        2.3026030486        1.1155983745
  H         9.5971363250        2.8353236875        0.6319081055
  H         7.9647020702        2.7457555814        0.8239466988
  H         8.8645931698        1.3338626980        0.7594331913
  H         8.1177260495        2.6393864617        3.0945462288
  H         9.7163521544        3.2500182229        2.7309687811
  H         9.4640929567        1.5113335050        2.9724667960
 Pb        -0.3721400017        5.0221632711       -0.0637326407
 Br         2.4628071028        5.1826867725        0.5601596878
 Br        -1.1593103792        7.5258487890       -1.2567522221
 Br        -1.8054602199        5.6276799648        2.2534606303
  C         0.9214103958        6.9278506827        2.6685743579
  N         0.7689241176        7.7873114491        1.4867603930
  H         0.8857913537        8.7894995925        1.7599552128
  H        -0.1627863950        7.6427935357        1.0554157777
  H         1.4664010242        7.5379736036        0.7654416282
  H         0.2221288352        7.3245582416        3.4065258157
  H         1.9349320037        7.0317850291        3.0402703261
  H         0.7551607157        5.8854242856        2.3179944555
 Pb         5.3193483051        5.0327705810       -0.1987640240
 Br         8.1726043264        4.9004213720       -0.7717861942
 Br         4.4963254504        7.5433028852        0.8392696837
 Br         6.6717222013        4.1554782479        2.0894712747
  C         7.4088692612        7.5817661815        2.5873328199
  N         7.5600522554        7.4981658962        1.1191066830
  H         7.6901409983        8.4255885893        0.6786051205
  H         6.7125379912        7.0721512371        0.7021889112
  H         8.3422213723        6.8816915020        0.8377508946
  H         6.6954868670        8.3602389041        2.7880581055
  H         8.3460655852        7.8521917883        3.0639268669
  H         7.0694169881        6.6306388690        2.9757289449
 Pb        -0.3606709736       -0.3680015895        4.3270857315
 Br         2.4004443146       -0.6053040210        3.5903131710
 Br         0.5564396234        2.1867456907        3.4853786942
 Br         1.1940786067        0.3615321608        6.5990906536
  C         3.1370882748        2.2980826603        7.4934307123
  N         3.1799166398        2.3645839454        6.0014391336
  H         3.8042186606        3.1276898012        5.6741013292
  H         2.2563956652        2.5820855061        5.5942081183
  H         3.5273675145        1.4872430026        5.5626079015
  H         2.1332651945        2.1012641729        7.8490609795
  H         3.4973949714        3.2215817805        7.9164554708
  H         3.7583844518        1.4751852852        7.7948565538
 Pb         5.2459955119       -0.2086928363        4.3291263700
 Br         8.1448489908       -0.0663584983        5.0046078367
 Br         6.1937131917        2.2562988388        5.4884814509
 Br         4.1387427706       -0.9899871151        6.7746370077
  C         9.7087154413        2.7864546766        7.3535597006
  N        10.0611524940        1.9420594119        6.2171920803
  H         9.5042374666        2.1735127965        5.3755568714
  H         9.9423699353        0.9364873777        6.5032330618
  H        11.0508857205        2.0825114067        5.9686011988
  H         9.8348695693        3.8267650968        7.0369389125
  H        10.3693523919        2.4296266058        8.1722263766
  H         8.6758858492        2.5717387789        7.6297064236
 Pb        -0.2882690687        4.7365952176        4.4991639103
 Br         2.6159029106        4.6938556711        3.6962082539
 Br        -1.2639136505        7.2856393351        5.4123409722
 Br         1.0143330856        4.1844579571        6.8985965279
  C         1.8234349781        7.4174483367        7.5103485170
  N         1.7893894645        7.4071669975        6.0327157816
  H         0.9094391706        7.8169706335        5.6686241440
  H         1.8519521069        6.4544511219        5.6343306542
  H         2.5592571048        7.9779117654        5.6432602782
  H         1.5053973955        8.3795097650        7.8815290843
  H         2.8203298386        7.2095292258        7.8723574711
  H         1.1680342879        6.6419917739        7.8547324832
 Pb         5.4260004238        4.7912576727        4.4692852706
 Br         8.2809775894        4.6480961879        5.2867875739
 Br         4.4989970670        7.3220078355        3.3651853227
 Br         3.9998890382        5.6271182025        6.7347112643
  C         6.7663252202        6.9887881077        7.1809821497
  N         6.6274151734        7.5989523717        5.8552630560
  H         6.8983481331        8.6108977498        5.9522511487
  H         5.6527379045        7.4856019587        5.5052526305
  H         7.2505177809        7.1323359680        5.1732730449
  H         6.1258782696        7.5410642038        7.8709899379
  H         7.8015987979        7.1215681564        7.5025374685
  H         6.5719328598        5.9137244392        7.0020878087
      96
 i =      165, E =      -806.2970451902
 Pb        -0.3089130528        0.0161167280       -0.3575692607
 Br         2.5549893366        0.0497825879        0.5668739957
 Br         0.5415137961        2.4832240874        0.9003402541
 Br        -1.7352352737       -0.7904117298        1.9372491847
  C         3.9625177733        1.9005912818        2.7312306307
  N         4.0608404995        2.7228600263        1.5093662005
  H         4.0765458293        3.7335083649        1.8085543675
  H         3.2224543383        2.5752347034        0.9182144177
  H         4.8782390517        2.4268235612        0.9270475963
  H         2.9496474603        1.9804412783        3.1190169236
  H         4.6421129457        2.3615751658        3.4619677953
  H         4.1259776650        0.8606944879        2.3378143524
 Pb         5.4129601927       -0.0744207600       -0.1793350291
 Br         8.1975465360       -0.1492343867       -1.2118518476
 Br         6.1239833282        2.4746283071       -1.2379981609
 Br         6.7454668351        0.7176141259        2.1216791564
  C         9.0508696214        2.4244849991        2.5806796199
  N         8.8498642676        2.3111759403        1.1128850603
  H         9.5895749199        2.8465484381        0.6279323334
  H         7.9589823007        2.7464631828        0.8276153887
  H         8.8647239393        1.3422573935        0.7569499659
  H         8.1222578658        2.6408227336        3.0944874790
  H         9.7198020521        3.2507876039        2.7293149827
  H         9.4671705242        1.5105630120        2.9642024416
 Pb        -0.3749172464        5.0288154341       -0.0641398407
 Br         2.4608533393        5.1821201354        0.5618661759
 Br        -1.1558015252        7.5338835938       -1.2610325799
 Br        -1.8125075778        5.6256767620        2.2531482508
  C         0.9191436421        6.9294606055        2.6648045473
  N         0.7668184696        7.7932216652        1.4850928297
  H         0.8918606998        8.7959238118        1.7547269718
  H        -0.1659795454        7.6533571077        1.0522622625
  H         1.4630675993        7.5382078654        0.7643146686
  H         0.2271791017        7.3254693960        3.4089806874
  H         1.9330573666        7.0234280798        3.0337740675
  H         0.7494088821        5.8874870482        2.3142500345
 Pb         5.3159246668        5.0358750502       -0.2000689991
 Br         8.1670184770        4.9058611259       -0.7796965708
 Br         4.4960841460        7.5480481961        0.8365837430
 Br         6.6715651383        4.1602001597        2.0884036858
  C         7.4042311831        7.5908052316        2.5870874912
  N         7.5601735863        7.5062242410        1.1190231691
  H         7.6832354340        8.4350728770        0.6772635652
  H         6.7191248220        7.0719312813        0.6984017203
  H         8.3497513159        6.8994195140        0.8381269102
  H         6.6957712855        8.3734002020        2.7845530769
  H         8.3436876167        7.8568443660        3.0625063273
  H         7.0598286801        6.6403489147        2.9725061876
 Pb        -0.3635573980       -0.3687347537        4.3251292871
 Br         2.3990156488       -0.6105169980        3.5850190876
 Br         0.5598851399        2.1844279286        3.4914365586
 Br         1.1959794394        0.3546414790        6.5968266809
  C         3.1315637442        2.2987331178        7.4902265955
  N         3.1750986962        2.3645692537        5.9994188978
  H         3.8100395177        3.1158324051        5.6752445571
  H         2.2535033045        2.6006265242        5.5925159634
  H         3.5090110929        1.4805867780        5.5616291221
  H         2.1295056608        2.1002181801        7.8455745912
  H         3.4876653481        3.2262372421        7.9156900544
  H         3.7519753111        1.4769642873        7.7917152361
 Pb         5.2430787985       -0.2073070760        4.3301644231
 Br         8.1392714849       -0.0625104720        5.0039325319
 Br         6.1906309958        2.2588778340        5.4880908322
 Br         4.1365924013       -0.9887460360        6.7745570082
  C         9.7116400423        2.7894191936        7.3540450895
  N        10.0582281476        1.9427900823        6.2185443426
  H         9.5077868031        2.1763355970        5.3729553919
  H         9.9309886608        0.9365096515        6.5042812852
  H        11.0523067006        2.0785632360        5.9781310331
  H         9.8330258706        3.8288620354        7.0320818951
  H        10.3770735389        2.4391179328        8.1685206613
  H         8.6817763427        2.5731846122        7.6355818223
 Pb        -0.2887668490        4.7362612825        4.4969525406
 Br         2.6133079491        4.6992597410        3.6966384276
 Br        -1.2659263285        7.2887607857        5.4018938490
 Br         1.0139908483        4.1915713921        6.8974795115
  C         1.8260649241        7.4207249002        7.5123128372
  N         1.7882982574        7.4108496072        6.0333659118
  H         0.9040511329        7.8238640361        5.6772409146
  H         1.8506045540        6.4586304453        5.6333995957
  H         2.5572902046        7.9884600942        5.6393775382
  H         1.5005119599        8.3806778456        7.8841850260
  H         2.8262230061        7.2219970059        7.8717040505
  H         1.1806608886        6.6402384069        7.8535626974
 Pb         5.4231238683        4.7939863384        4.4680406970
 Br         8.2769540096        4.6470409371        5.2880841078
 Br         4.4978831439        7.3262013836        3.3636897691
 Br         3.9953087983        5.6256539056        6.7322239374
  C         6.7626626564        6.9942801633        7.1791752622
  N         6.6243619279        7.6056176169        5.8529889236
  H         6.8936971509        8.6177889565        5.9463045017
  H         5.6555576416        7.4843847486        5.4943923534
  H         7.2513716108        7.1376245180        5.1733209691
  H         6.1211344414        7.5471085249        7.8653788233
  H         7.7987792335        7.1263365880        7.4989385433
  H         6.5658020673        5.9169537716        6.9979715882
      96
 i =      166, E =      -806.2984343419
 Pb        -0.3083458400        0.0201491995       -0.3576356070
 Br         2.5522680568        0.0585205151        0.5695024379
 Br         0.5422106522        2.4889175545        0.9016475146
 Br        -1.7385982527       -0.7852749104        1.9348097714
  C         3.9603085522        1.9027671499        2.7328123127
  N         4.0591373658        2.7260661165        1.5120540485
  H         4.0831715542        3.7360149551        1.8117975041
  H         3.2156992165        2.5853393371        0.9264498666
  H         4.8714471172        2.4240372346        0.9231619983
  H         2.9481290006        1.9784648658        3.1208993086
  H         4.6410141818        2.3631764375        3.4634200030
  H         4.1237997059        0.8643197811        2.3379514245
 Pb         5.4081688775       -0.0725493464       -0.1775745074
 Br         8.1908465211       -0.1501081683       -1.2124808219
 Br         6.1216236476        2.4765128646       -1.2368046894
 Br         6.7415182565        0.7218914765        2.1212886058
  C         9.0538129011        2.4268560953        2.5778327419
  N         8.8447983012        2.3192504177        1.1107676111
  H         9.5818120804        2.8580093992        0.6218289083
  H         7.9476073540        2.7528388978        0.8318967301
  H         8.8633124142        1.3507855273        0.7519328002
  H         8.1271763646        2.6432812611        3.0956069556
  H         9.7245593927        3.2502359205        2.7260288837
  H         9.4702752255        1.5112287010        2.9536514865
 Pb        -0.3783503312        5.0346373601       -0.0639214091
 Br         2.4585649061        5.1840565590        0.5651865770
 Br        -1.1545534548        7.5410548356       -1.2639578988
 Br        -1.8179085713        5.6233635272        2.2527496909
  C         0.9167126897        6.9329448287        2.6625796012
  N         0.7637895827        7.7975370441        1.4840597677
  H         0.8953938697        8.8005598892        1.7523861982
  H        -0.1703821879        7.6639198396        1.0511430446
  H         1.4578914218        7.5376856279        0.7631544043
  H         0.2317668401        7.3276669667        3.4127129553
  H         1.9325463222        7.0167242603        3.0270820431
  H         0.7428045383        5.8927931305        2.3091703892
 Pb         5.3130948176        5.0392708226       -0.2011026060
 Br         8.1614165399        4.9087911890       -0.7876471379
 Br         4.4948490973        7.5521151089        0.8350502981
 Br         6.6720023875        4.1676296032        2.0879342079
  C         7.3987505510        7.5988739172        2.5842900147
  N         7.5605472701        7.5136269608        1.1160087603
  H         7.6722433517        8.4436357858        0.6769587557
  H         6.7260925978        7.0660322033        0.6948717504
  H         8.3609698196        6.9172578022        0.8386785122
  H         6.6983022658        8.3885850932        2.7800565203
  H         8.3385026365        7.8579437094        3.0612590116
  H         7.0501508199        6.6511347352        2.9695913090
 Pb        -0.3640559622       -0.3710391873        4.3231348158
 Br         2.3969547520       -0.6140752877        3.5803387674
 Br         0.5630489078        2.1814325332        3.4969160363
 Br         1.2024511413        0.3469073668        6.5933372877
  C         3.1245807556        2.3017264400        7.4884486676
  N         3.1660360874        2.3666293374        5.9981643212
  H         3.8225187737        3.1043520327        5.6722399378
  H         2.2505380279        2.6214517484        5.5908944736
  H         3.4846512593        1.4793586206        5.5602312416
  H         2.1233211827        2.0997918971        7.8423670675
  H         3.4803197356        3.2277384347        7.9127879377
  H         3.7461875998        1.4809028710        7.7878011767
 Pb         5.2387208023       -0.2057736926        4.3295411952
 Br         8.1338748612       -0.0583657543        5.0053082420
 Br         6.1857033492        2.2622783324        5.4877523106
 Br         4.1337382438       -0.9891197908        6.7734327793
  C         9.7125745980        2.7889160561        7.3544408148
  N        10.0596928730        1.9421892909        6.2201537461
  H         9.5147799896        2.1796992236        5.3698400914
  H         9.9230992828        0.9361005324        6.5034805836
  H        11.0535108921        2.0697519501        5.9862800170
  H         9.8278036435        3.8278123517        7.0284347745
  H        10.3868438612        2.4438487844        8.1640963708
  H         8.6843669042        2.5683730865        7.6420101096
 Pb        -0.2898246688        4.7361289913        4.4943400687
 Br         2.6101265943        4.7050377173        3.6947136707
 Br        -1.2675350244        7.2900979460        5.3909520488
 Br         1.0114983870        4.1995002455        6.8956305285
  C         1.8293304000        7.4261586988        7.5115284999
  N         1.7857121646        7.4179699704        6.0320664823
  H         0.9023368172        7.8331639820        5.6818119793
  H         1.8485916356        6.4664856729        5.6302627258
  H         2.5517879227        7.9945780254        5.6360708780
  H         1.4947293221        8.3798726107        7.8855787201
  H         2.8316873963        7.2393985674        7.8697830848
  H         1.1912680195        6.6393517618        7.8530382880
 Pb         5.4194391953        4.7970118706        4.4670960888
 Br         8.2715344238        4.6451700931        5.2895724058
 Br         4.4950016007        7.3309284546        3.3625887749
 Br         3.9873489665        5.6243492911        6.7296950748
  C         6.7552782843        6.9973053094        7.1755603437
  N         6.6238882619        7.6077260410        5.8490718379
  H         6.8913383550        8.6197616635        5.9432298293
  H         5.6569988410        7.4833191204        5.4830537750
  H         7.2557626662        7.1416836102        5.1734798291
  H         6.1179797864        7.5524660702        7.8638836566
  H         7.7921894070        7.1249313426        7.4928783128
  H         6.5581052186        5.9210458726        6.9932475450
      96
 i =      167, E =      -806.3030783750
 Pb        -0.3082596627        0.0248161180       -0.3580137989
 Br         2.5488849351        0.0655178048        0.5728471807
 Br         0.5434737220        2.4955264711        0.9037458423
 Br        -1.7452422817       -0.7777710753        1.9322625207
  C         3.9597476865        1.9049666557        2.7354868880
  N         4.0529220110        2.7296791753        1.5154734310
  H         4.0909692964        3.7375973856        1.8178326163
  H         3.2062532366        2.5955219037        0.9345449374
  H         4.8617935281        2.4213699491        0.9240550140
  H         2.9482343441        1.9743805768        3.1265724228
  H         4.6430974276        2.3654563992        3.4640358252
  H         4.1249408172        0.8694388736        2.3374090418
 Pb         5.4035097848       -0.0719337759       -0.1737222515
 Br         8.1814248946       -0.1522750790       -1.2148935273
 Br         6.1165621272        2.4770806208       -1.2330577560
 Br         6.7376506840        0.7286610756        2.1228635127
  C         9.0557907236        2.4308754804        2.5759895079
  N         8.8383471115        2.3317160341        1.1099304495
  H         9.5663390710        2.8753080109        0.6164230762
  H         7.9348385984        2.7604824104        0.8382343126
  H         8.8622933456        1.3658939729        0.7464305636
  H         8.1336641643        2.6509533313        3.1000979978
  H         9.7310309622        3.2505513862        2.7215749078
  H         9.4700227766        1.5126353591        2.9452172324
 Pb        -0.3798621143        5.0417698778       -0.0625463502
 Br         2.4567173079        5.1886254658        0.5717258217
 Br        -1.1508169201        7.5489744540       -1.2658390181
 Br        -1.8222019408        5.6243288761        2.2527126395
  C         0.9138575699        6.9398728541        2.6632575445
  N         0.7603515391        7.8051057427        1.4856261280
  H         0.8989832047        8.8083067093        1.7507655914
  H        -0.1750596838        7.6779107443        1.0529454387
  H         1.4502864348        7.5392426084        0.7625257189
  H         0.2354336934        7.3362483835        3.4182923152
  H         1.9325627930        7.0160341709        3.0217450100
  H         0.7342737411        5.9020829739        2.3065522855
 Pb         5.3094674282        5.0419966060       -0.2011262386
 Br         8.1557879835        4.9101639409       -0.7973354400
 Br         4.4947805847        7.5563492765        0.8337764044
 Br         6.6708634773        4.1760145449        2.0899510450
  C         7.3939592273        7.6050976044        2.5833492285
  N         7.5576989694        7.5184271586        1.1144560724
  H         7.6558533217        8.4503570378        0.6752093741
  H         6.7344249790        7.0547580018        0.6895812414
  H         8.3725159099        6.9412901886        0.8398545148
  H         6.7018948241        8.4031227256        2.7757247878
  H         8.3342564949        7.8548633383        3.0614005216
  H         7.0354044820        6.6606818255        2.9675320242
 Pb        -0.3650938173       -0.3742715463        4.3218126393
 Br         2.3941697797       -0.6182193640        3.5753940320
 Br         0.5683562280        2.1779255803        3.5021066952
 Br         1.2135194915        0.3390453546        6.5901496790
  C         3.1165429357        2.3053510804        7.4874077847
  N         3.1572549992        2.3710372099        5.9966948065
  H         3.8252136386        3.0909920105        5.6742450966
  H         2.2464923420        2.6550445828        5.5920720539
  H         3.4552864824        1.4810625907        5.5557863928
  H         2.1165536626        2.0961976564        7.8420328041
  H         3.4709265788        3.2306622674        7.9126381873
  H         3.7424960185        1.4852895978        7.7829575745
 Pb         5.2335980889       -0.2034118970        4.3303118556
 Br         8.1269560659       -0.0532724953        5.0102271730
 Br         6.1768865317        2.2670826665        5.4887494318
 Br         4.1322296079       -0.9906661109        6.7740765298
  C         9.7095393874        2.7878396919        7.3532904221
  N        10.0588603475        1.9408581252        6.2202130630
  H         9.5216162707        2.1851199978        5.3662525436
  H         9.9105738594        0.9351728200        6.4985013789
  H        11.0548390756        2.0615530585        5.9936683919
  H         9.8168864982        3.8245520021        7.0250899945
  H        10.3929929966        2.4511356659        8.1603789123
  H         8.6839430916        2.5617348622        7.6457163660
 Pb        -0.2897401343        4.7363710163        4.4913890331
 Br         2.6059642025        4.7111603922        3.6904680256
 Br        -1.2701350511        7.2909006100        5.3800609670
 Br         1.0098485431        4.2075717081        6.8951595395
  C         1.8315983181        7.4323541895        7.5093527140
  N         1.7841153972        7.4272272085        6.0293053128
  H         0.8984064713        7.8440264042        5.6858905736
  H         1.8461461086        6.4774024223        5.6258997001
  H         2.5476903620        8.0038176619        5.6311585485
  H         1.4886813687        8.3818136542        7.8892611348
  H         2.8399922023        7.2582891743        7.8665011871
  H         1.2053923550        6.6375970139        7.8534067654
 Pb         5.4129803165        4.8018894902        4.4691013261
 Br         8.2637348070        4.6430042741        5.2913444575
 Br         4.4921300711        7.3376149240        3.3656180676
 Br         3.9762771875        5.6236899183        6.7304091158
  C         6.7482815852        6.9995372232        7.1714611734
  N         6.6235570539        7.6092860603        5.8445064837
  H         6.8907485299        8.6206856863        5.9414070068
  H         5.6589021228        7.4831472897        5.4687446036
  H         7.2621687353        7.1456860217        5.1748225404
  H         6.1162031537        7.5570987622        7.8633774054
  H         7.7844572432        7.1214452607        7.4877170738
  H         6.5483229896        5.9261796326        6.9883408332
      96
 i =      168, E =      -806.3038261835
 Pb        -0.3085661858        0.0262731294       -0.3599536403
 Br         2.5465050713        0.0649860359        0.5748179564
 Br         0.5432291530        2.4984584874        0.9043447169
 Br        -1.7504160557       -0.7720871284        1.9297524104
  C         3.9554097499        1.9066686812        2.7375498149
  N         4.0482387482        2.7324865432        1.5171609932
  H         4.0929889737        3.7389523698        1.8184658501
  H         3.2007027302        2.6039576785        0.9376035772
  H         4.8531312434        2.4175004044        0.9285512891
  H         2.9457742253        1.9745259171        3.1337841923
  H         4.6425946763        2.3705748891        3.4612808630
  H         4.1251763700        0.8724056152        2.3389934227
 Pb         5.4014106725       -0.0722786170       -0.1716445173
 Br         8.1734724720       -0.1553155507       -1.2194254676
 Br         6.1128046734        2.4773658580       -1.2303045573
 Br         6.7332982372        0.7360730903        2.1240890621
  C         9.0559421034        2.4360952728        2.5719718883
  N         8.8314108926        2.3416101050        1.1069735594
  H         9.5538774114        2.8899399930        0.6105050138
  H         7.9252274556        2.7649129809        0.8396625644
  H         8.8588898464        1.3766096645        0.7383123012
  H         8.1375535745        2.6592569778        3.1009887906
  H         9.7348928951        3.2532021560        2.7133163011
  H         9.4677630774        1.5157440434        2.9378822022
 Pb        -0.3800069443        5.0460207779       -0.0613418782
 Br         2.4548569422        5.1922062274        0.5748841020
 Br        -1.1470325461        7.5523562167       -1.2668392645
 Br        -1.8269344722        5.6242470157        2.2521198207
  C         0.9109705563        6.9412293643        2.6622944224
  N         0.7573660313        7.8074571243        1.4859361560
  H         0.8961736067        8.8098168161        1.7522939604
  H        -0.1786548636        7.6856453748        1.0550227827
  H         1.4456863204        7.5429504299        0.7632193379
  H         0.2372356746        7.3413958446        3.4197898624
  H         1.9308275552        7.0109720343        3.0166599992
  H         0.7214931846        5.9055636036        2.3047513526
 Pb         5.3059282536        5.0432940305       -0.2012024945
 Br         8.1505396026        4.9136873114       -0.8014129843
 Br         4.4943552234        7.5598139188        0.8341062957
 Br         6.6650426789        4.1810670069        2.0912539646
  C         7.3897929664        7.6088351784        2.5804784966
  N         7.5553470844        7.5222987695        1.1118054837
  H         7.6407321093        8.4557380921        0.6732220305
  H         6.7397115612        7.0471049839        0.6846796663
  H         8.3793116416        6.9580192065        0.8389037736
  H         6.7012584177        8.4090154210        2.7721172363
  H         8.3299607493        7.8540397030        3.0600625010
  H         7.0250653760        6.6659711319        2.9653962528
 Pb        -0.3667262696       -0.3750122610        4.3201683993
 Br         2.3915496369       -0.6216370910        3.5714579279
 Br         0.5707170372        2.1766172550        3.5041130468
 Br         1.2186602214        0.3350284644        6.5854905447
  C         3.1147141836        2.3094170598        7.4837818714
  N         3.1482102129        2.3750136838        5.9943516585
  H         3.8385037380        3.0826549674        5.6675953102
  H         2.2459298891        2.6722846600        5.5940658091
  H         3.4301838348        1.4736509901        5.5529228469
  H         2.1152719871        2.0986255909        7.8397606253
  H         3.4685637965        3.2336473986        7.9078717747
  H         3.7402266070        1.4899475175        7.7793718381
 Pb         5.2297666266       -0.2017955472        4.3290726338
 Br         8.1216832829       -0.0476027496        5.0089839275
 Br         6.1693141435        2.2700441270        5.4881410171
 Br         4.1320660993       -0.9914768982        6.7718567942
  C         9.7076713264        2.7874660423        7.3520832445
  N        10.0566159950        1.9393647948        6.2196583099
  H         9.5226467197        2.1904510781        5.3649549187
  H         9.9021660099        0.9331777453        6.4933081699
  H        11.0551419649        2.0596636717        5.9952821149
  H         9.8137742861        3.8246911588        7.0221220558
  H        10.3965153338        2.4585357539        8.1568155931
  H         8.6849271333        2.5602596819        7.6463133840
 Pb        -0.2895160171        4.7369877860        4.4885186130
 Br         2.6023714261        4.7141459089        3.6879045712
 Br        -1.2740005086        7.2921832584        5.3737449689
 Br         1.0093204227        4.2134917786        6.8924256764
  C         1.8342261260        7.4352230019        7.5069597702
  N         1.7802468565        7.4320410434        6.0269529476
  H         0.8965562965        7.8493761594        5.6854464949
  H         1.8403210460        6.4849556523        5.6209152617
  H         2.5426416092        8.0080570788        5.6261302767
  H         1.4859327404        8.3818805160        7.8903717875
  H         2.8460250840        7.2714797001        7.8616333721
  H         1.2135254431        6.6363641856        7.8513940778
 Pb         5.4064402488        4.8065974450        4.4699190701
 Br         8.2568683266        4.6426166019        5.2922368647
 Br         4.4884060109        7.3433585445        3.3659503301
 Br         3.9691549754        5.6245092473        6.7296706278
  C         6.7431347285        7.0027104228        7.1668187380
  N         6.6209366155        7.6147976181        5.8409176075
  H         6.8896374574        8.6259827832        5.9383944286
  H         5.6597742324        7.4880520682        5.4574882073
  H         7.2627387286        7.1496784456        5.1752081356
  H         6.1118465808        7.5608292747        7.8592494995
  H         7.7767503142        7.1232332877        7.4857147761
  H         6.5384512092        5.9317993963        6.9839946019
      96
 i =      169, E =      -806.3041404862
 Pb        -0.3072387232        0.0267035143       -0.3599828815
 Br         2.5473374145        0.0601779115        0.5741915752
 Br         0.5426139702        2.4996410610        0.9053065888
 Br        -1.7536287869       -0.7682136797        1.9301937411
  C         3.9538275296        1.9073645561        2.7398845963
  N         4.0451472980        2.7302076376        1.5172528020
  H         4.0905609500        3.7354754098        1.8179298770
  H         3.1977295553        2.6055283464        0.9356829493
  H         4.8498034854        2.4148146418        0.9319025017
  H         2.9446950168        1.9742725144        3.1403691568
  H         4.6447504390        2.3728667215        3.4581840178
  H         4.1261320925        0.8727390322        2.3406043764
 Pb         5.4022408046       -0.0735030732       -0.1681083176
 Br         8.1696607788       -0.1571322677       -1.2196342313
 Br         6.1095846397        2.4766399564       -1.2268710488
 Br         6.7351804109        0.7386447312        2.1277114636
  C         9.0550356523        2.4422093201        2.5719213384
  N         8.8255036561        2.3467393882        1.1068825342
  H         9.5444478510        2.9003809786        0.6077625374
  H         7.9155215812        2.7682597058        0.8423924670
  H         8.8572330542        1.3826151225        0.7334163071
  H         8.1393304787        2.6715467398        3.1041515030
  H         9.7403235174        3.2555252542        2.7079880484
  H         9.4627852114        1.5193365087        2.9360994276
 Pb        -0.3778970268        5.0496549724       -0.0596430464
 Br         2.4548624947        5.1974741489        0.5794188347
 Br        -1.1425873421        7.5545276205       -1.2657789963
 Br        -1.8254540726        5.6280172107        2.2531359242
  C         0.9127177314        6.9463428533        2.6624074461
  N         0.7581880054        7.8119096791        1.4858000712
  H         0.8942208839        8.8135417838        1.7560414936
  H        -0.1795884522        7.6904566443        1.0597554620
  H         1.4444655852        7.5489587817        0.7616511381
  H         0.2397035678        7.3490688532        3.4203663822
  H         1.9325950508        7.0178573523        3.0157170439
  H         0.7200637243        5.9115009512        2.3083219215
 Pb         5.3038791321        5.0424057283       -0.2000447320
 Br         8.1481870818        4.9142390915       -0.8020691337
 Br         4.4964845286        7.5610259952        0.8377310571
 Br         6.6564838006        4.1800193626        2.0938349144
  C         7.3877801694        7.6079626234        2.5794645033
  N         7.5552463244        7.5228850289        1.1113769807
  H         7.6269035115        8.4573017956        0.6738760908
  H         6.7456565602        7.0378908362        0.6836622456
  H         8.3850376637        6.9686979043        0.8382808948
  H         6.7023017021        8.4107879233        2.7726509743
  H         8.3288782355        7.8482006749        3.0605320357
  H         7.0181063876        6.6665179801        2.9632370717
 Pb        -0.3679809863       -0.3739462229        4.3210765263
 Br         2.3898424975       -0.6209482963        3.5716923185
 Br         0.5707326613        2.1770549788        3.5044957011
 Br         1.2141542378        0.3359861652        6.5848062235
  C         3.1142244221        2.3112887873        7.4821406907
  N         3.1433296502        2.3772545119        5.9920665357
  H         3.8355556544        3.0764843402        5.6666063323
  H         2.2429044074        2.6901406955        5.5975374387
  H         3.4167359649        1.4803892494        5.5487459464
  H         2.1169230243        2.1011470845        7.8422983605
  H         3.4669696785        3.2368222935        7.9060290756
  H         3.7428727173        1.4927699694        7.7745619100
 Pb         5.2277741355       -0.2006396898        4.3299654449
 Br         8.1181761747       -0.0466398082        5.0093037138
 Br         6.1620751608        2.2711168288        5.4898988751
 Br         4.1338843392       -0.9915286217        6.7723235552
  C         9.7024331913        2.7853163779        7.3483663310
  N        10.0535346890        1.9379675694        6.2163076732
  H         9.5210123686        2.1965338114        5.3628388315
  H         9.8945330817        0.9335481791        6.4842131645
  H        11.0525072971        2.0558318659        5.9917858717
  H         9.8095416232        3.8243437327        7.0178945877
  H        10.3912786226        2.4616454919        8.1561908275
  H         8.6801059050        2.5602217610        7.6416125681
 Pb        -0.2877637333        4.7381576030        4.4882122382
 Br         2.6008527881        4.7150496579        3.6850327634
 Br        -1.2731219735        7.2929491872        5.3751269786
 Br         1.0075935453        4.2155184793        6.8934228361
  C         1.8370150570        7.4374463758        7.5059220877
  N         1.7787410473        7.4361187919        6.0260894811
  H         0.8948600803        7.8539176957        5.6848457525
  H         1.8370836632        6.4890011895        5.6165798664
  H         2.5411565102        8.0115294330        5.6243672719
  H         1.4838165802        8.3818344367        7.8901664934
  H         2.8501949076        7.2845319994        7.8568547538
  H         1.2217412258        6.6354011194        7.8519039413
 Pb         5.4011000679        4.8093746839        4.4721252977
 Br         8.2529156446        4.6445248626        5.2919818629
 Br         4.4867441423        7.3467824750        3.3667878855
 Br         3.9650484837        5.6263677725        6.7317296296
  C         6.7408389378        7.0024876787        7.1656242786
  N         6.6219246780        7.6145767371        5.8403061813
  H         6.8905333635        8.6253653214        5.9377688101
  H         5.6613896159        7.4925187766        5.4526831733
  H         7.2651525951        7.1508642950        5.1748201770
  H         6.1090060542        7.5615707362        7.8564172832
  H         7.7758083447        7.1202707410        7.4843375972
  H         6.5306937597        5.9338453815        6.9827859734
      96
 i =      170, E =      -806.3079928131
 Pb        -0.3042284552        0.0272052663       -0.3600526168
 Br         2.5479410690        0.0551159176        0.5772604682
 Br         0.5430344104        2.5012413233        0.9042908726
 Br        -1.7558748226       -0.7630265212        1.9289884362
  C         3.9551744164        1.9108996019        2.7414292892
  N         4.0433418925        2.7324071487        1.5165427460
  H         4.0876291645        3.7388135437        1.8175302921
  H         3.1988204348        2.6057135965        0.9321151516
  H         4.8482009447        2.4186401151        0.9325763271
  H         2.9465468916        1.9806234425        3.1430546568
  H         4.6467355040        2.3781277330        3.4575179714
  H         4.1276305833        0.8739879955        2.3423836059
 Pb         5.4034124812       -0.0735861257       -0.1643799337
 Br         8.1676654848       -0.1561010048       -1.2196507730
 Br         6.1083156575        2.4782362018       -1.2222276833
 Br         6.7389930849        0.7363255143        2.1300941881
  C         9.0545926117        2.4485579962        2.5688285404
  N         8.8198372644        2.3514817548        1.1035249529
  H         9.5370467965        2.9093832425        0.6061569310
  H         7.9101989932        2.7716087081        0.8419198456
  H         8.8573687025        1.3912581879        0.7285353239
  H         8.1427536001        2.6875843928        3.1034104944
  H         9.7467858537        3.2573610222        2.7002512126
  H         9.4569513827        1.5228313753        2.9346290883
 Pb        -0.3779884058        5.0550899629       -0.0579301742
 Br         2.4528265257        5.2054168894        0.5859044653
 Br        -1.1405716714        7.5611301167       -1.2629691446
 Br        -1.8298231545        5.6286849284        2.2545797715
  C         0.9092317636        6.9512705412        2.6654825013
  N         0.7538132473        7.8175809840        1.4892439067
  H         0.8898804905        8.8186170348        1.7609387606
  H        -0.1849483466        7.6990657034        1.0670094323
  H         1.4360080809        7.5563552133        0.7595421211
  H         0.2344288225        7.3573232065        3.4194361885
  H         1.9311377168        7.0232091901        3.0164477327
  H         0.7128709440        5.9170856137        2.3111429365
 Pb         5.3004148535        5.0453162961       -0.1984543288
 Br         8.1441004915        4.9163623513       -0.8064679088
 Br         4.4964954809        7.5660714919        0.8383218606
 Br         6.6524727355        4.1821417281        2.0962070855
  C         7.3846227354        7.6133504852        2.5792238066
  N         7.5509220687        7.5274860199        1.1113391717
  H         7.6124781533        8.4623409279        0.6717414043
  H         6.7465591997        7.0322968316        0.6839850481
  H         8.3851233175        6.9803001956        0.8386285225
  H         6.6990872970        8.4166445187        2.7728194638
  H         8.3273768571        7.8516261187        3.0603753174
  H         7.0127219108        6.6732131308        2.9619884427
 Pb        -0.3690530444       -0.3742107500        4.3193829124
 Br         2.3870919591       -0.6216521213        3.5685596880
 Br         0.5722574827        2.1779611076        3.5064706324
 Br         1.2191526145        0.3351072039        6.5831340028
  C         3.1149748144        2.3123884926        7.4814338221
  N         3.1444318731        2.3820212810        5.9913114803
  H         3.8418407161        3.0725859137        5.6662621465
  H         2.2463147591        2.7128786082        5.5997551691
  H         3.4029362646        1.4770764823        5.5445518392
  H         2.1173462192        2.1020713180        7.8442603310
  H         3.4669732002        3.2386105601        7.9047418989
  H         3.7465105609        1.4951068880        7.7720535517
 Pb         5.2241533027       -0.1988693941        4.3283865205
 Br         8.1136607433       -0.0444143690        5.0114557997
 Br         6.1587760290        2.2726244054        5.4891290966
 Br         4.1305730145       -0.9876801176        6.7730543481
  C         9.7047536908        2.7860478029        7.3478693330
  N        10.0553037121        1.9378879262        6.2164917848
  H         9.5269540876        2.1999873643        5.3639913048
  H         9.8954824833        0.9327608746        6.4820216103
  H        11.0522441992        2.0518103651        5.9913682496
  H         9.8105652367        3.8216114687        7.0161076765
  H        10.3925877242        2.4653099559        8.1594487701
  H         8.6788055897        2.5616832387        7.6408807869
 Pb        -0.2875059821        4.7404430975        4.4881895268
 Br         2.5997345495        4.7197273439        3.6823588932
 Br        -1.2724653506        7.2960588388        5.3743340111
 Br         1.0130893786        4.2209011737        6.8956396536
  C         1.8376216790        7.4424645424        7.5065391541
  N         1.7771880414        7.4403472446        6.0259112179
  H         0.8885945157        7.8550462949        5.6865525535
  H         1.8344409262        6.4935848597        5.6157982847
  H         2.5383624642        8.0197066463        5.6239434242
  H         1.4791381095        8.3850296394        7.8905074591
  H         2.8526956303        7.2961602061        7.8530043053
  H         1.2280651752        6.6373201492        7.8566026115
 Pb         5.3978470805        4.8130645826        4.4749008884
 Br         8.2497921479        4.6465190463        5.2957384234
 Br         4.4848285203        7.3521659133        3.3691619451
 Br         3.9588717214        5.6298707805        6.7337953679
  C         6.7339068806        7.0093187331        7.1649176941
  N         6.6184897102        7.6209565738        5.8391405996
  H         6.8895800891        8.6310407024        5.9363426303
  H         5.6572730315        7.5031947695        5.4522896924
  H         7.2618437171        7.1577340728        5.1731109156
  H         6.1001591450        7.5693630881        7.8530822547
  H         7.7710343805        7.1242858094        7.4853705700
  H         6.5218593520        5.9410862480        6.9829295045
      96
 i =      171, E =      -806.3079030497
 Pb        -0.3034256636        0.0259584538       -0.3579027548
 Br         2.5484552463        0.0536238312        0.5803559436
 Br         0.5409153441        2.5005725176        0.9027317811
 Br        -1.7553781729       -0.7658158757        1.9299255806
  C         3.9567381064        1.9126174292        2.7417039268
  N         4.0421643705        2.7336496153        1.5163674677
  H         4.0832569599        3.7409276118        1.8157831627
  H         3.1966467118        2.6041455167        0.9340856242
  H         4.8467381446        2.4230034161        0.9284831835
  H         2.9475549457        1.9871152424        3.1426781948
  H         4.6479320573        2.3806033946        3.4575133808
  H         4.1275227668        0.8736021538        2.3445657491
 Pb         5.4051047656       -0.0721894300       -0.1604977874
 Br         8.1697224789       -0.1557807493       -1.2191662946
 Br         6.1094877030        2.4798191874       -1.2179869859
 Br         6.7424822544        0.7341456852        2.1335538708
  C         9.0535306549        2.4493287838        2.5672690957
  N         8.8169298044        2.3487334159        1.1032525960
  H         9.5290958287        2.9110552631        0.6074236096
  H         7.9088543260        2.7640499388        0.8425160521
  H         8.8598626778        1.3890048510        0.7282279162
  H         8.1437687425        2.6985998789        3.1012254552
  H         9.7507214622        3.2550464864        2.6935350550
  H         9.4495168309        1.5226194248        2.9382483282
 Pb        -0.3778308697        5.0559121948       -0.0576923956
 Br         2.4522425323        5.2074692925        0.5853515335
 Br        -1.1391428259        7.5635955576       -1.2610298671
 Br        -1.8279424732        5.6315460480        2.2546410296
  C         0.9098391015        6.9532881163        2.6655673805
  N         0.7555901230        7.8201031464        1.4895543429
  H         0.8889074369        8.8200394818        1.7635207296
  H        -0.1826989754        7.6980331446        1.0683172109
  H         1.4374822284        7.5620242908        0.7591249158
  H         0.2345688230        7.3605579353        3.4188232564
  H         1.9321839832        7.0245313549        3.0159841097
  H         0.7136927674        5.9198322644        2.3133072452
 Pb         5.2998101330        5.0474697154       -0.1968613359
 Br         8.1437420617        4.9154710634       -0.8041971828
 Br         4.4972247758        7.5681338462        0.8394400215
 Br         6.6509181568        4.1807625510        2.0974569399
  C         7.3860452494        7.6138246317        2.5805141595
  N         7.5493070459        7.5271882133        1.1122390519
  H         7.6049381356        8.4626007982        0.6696730829
  H         6.7477381474        7.0275878195        0.6863095103
  H         8.3864916658        6.9861468083        0.8383272221
  H         6.6988453892        8.4161883261        2.7758726270
  H         8.3305678475        7.8520461760        3.0601214271
  H         7.0134686708        6.6736548663        2.9623188055
 Pb        -0.3689947687       -0.3728031372        4.3188761332
 Br         2.3874877129       -0.6196491410        3.5689077006
 Br         0.5707745428        2.1801582248        3.5049883786
 Br         1.2181137105        0.3385816126        6.5839775681
  C         3.1165824057        2.3110437898        7.4798594373
  N         3.1427397032        2.3821863754        5.9898072429
  H         3.8466531779        3.0705442427        5.6633375115
  H         2.2480065852        2.7159695729        5.5991911023
  H         3.3991534172        1.4832976107        5.5434891589
  H         2.1181537259        2.1038840284        7.8443502764
  H         3.4694769621        3.2387604973        7.9018918245
  H         3.7500435472        1.4937125785        7.7719251159
 Pb         5.2245477405       -0.1972708520        4.3295285684
 Br         8.1131558821       -0.0456397858        5.0136452358
 Br         6.1610991309        2.2740238016        5.4911895496
 Br         4.1314390494       -0.9843146482        6.7753887557
  C         9.7049768785        2.7859710451        7.3468010274
  N        10.0540319716        1.9392278783        6.2140606149
  H         9.5253629703        2.2049438573        5.3615217326
  H         9.8921464324        0.9336624437        6.4781833853
  H        11.0528028838        2.0524373726        5.9879285012
  H         9.8131104627        3.8220826712        7.0168631949
  H        10.3906034740        2.4650056747        8.1591062389
  H         8.6792836081        2.5641551560        7.6374266030
 Pb        -0.2862820968        4.7419000279        4.4885088329
 Br         2.6011310283        4.7209644346        3.6836019005
 Br        -1.2675622271        7.2981718376        5.3743646588
 Br         1.0118268510        4.2207907838        6.8955667340
  C         1.8383059958        7.4453466348        7.5061578718
  N         1.7784786676        7.4407276350        6.0255952051
  H         0.8882401747        7.8556406406        5.6876506827
  H         1.8306192040        6.4924519665        5.6170954602
  H         2.5405137206        8.0186017069        5.6237482179
  H         1.4765430968        8.3889223150        7.8879868589
  H         2.8551966261        7.3011427444        7.8499545229
  H         1.2353319433        6.6383987026        7.8605866985
 Pb         5.3990947813        4.8144802231        4.4760337201
 Br         8.2515107847        4.6480034419        5.2954457487
 Br         4.4858912882        7.3543571491        3.3717780394
 Br         3.9598901069        5.6328080323        6.7341513791
  C         6.7341795781        7.0122706002        7.1641456242
  N         6.6191860570        7.6234108976        5.8376348565
  H         6.8930347565        8.6328478898        5.9350005859
  H         5.6580159599        7.5060159229        5.4530747686
  H         7.2630559116        7.1594423063        5.1721759299
  H         6.0998608934        7.5714930008        7.8510514057
  H         7.7723767368        7.1234914259        7.4863473105
  H         6.5206621787        5.9427228699        6.9839335857
      96
 i =      172, E =      -806.3116202673
 Pb        -0.3011610260        0.0262390927       -0.3568459374
 Br         2.5470368702        0.0556362832        0.5841524528
 Br         0.5396612765        2.5037348995        0.9016492176
 Br        -1.7597301487       -0.7641092575        1.9279054470
  C         3.9533755890        1.9178470766        2.7413721656
  N         4.0397018647        2.7346914592        1.5135550438
  H         4.0808254629        3.7423440074        1.8114391220
  H         3.1894006780        2.6071591298        0.9363934538
  H         4.8437700757        2.4241286463        0.9205453855
  H         2.9444890180        1.9982090431        3.1419035172
  H         4.6457296602        2.3849051210        3.4563565477
  H         4.1208187209        0.8771173957        2.3470848206
 Pb         5.4025254737       -0.0694974821       -0.1567236817
 Br         8.1672007561       -0.1550226297       -1.2181883966
 Br         6.1080239485        2.4836350533       -1.2134715597
 Br         6.7425926469        0.7359646531        2.1359391252
  C         9.0508485566        2.4531864083        2.5603743861
  N         8.8070767879        2.3505626030        1.0990620527
  H         9.5130691744        2.9218209060        0.6006430015
  H         7.8947488523        2.7635800801        0.8433783621
  H         8.8578755576        1.3903631502        0.7207001721
  H         8.1472748473        2.7183967180        3.0966601661
  H         9.7585823056        3.2506146234        2.6776594275
  H         9.4381670370        1.5238435275        2.9338720870
 Pb        -0.3799817467        5.0608405737       -0.0572406379
 Br         2.4493884671        5.2107971697        0.5875464759
 Br        -1.1369662550        7.5721471995       -1.2599898503
 Br        -1.8333244299        5.6309018405        2.2536667445
  C         0.9072387766        6.9587584618        2.6625433173
  N         0.7499377729        7.8247618952        1.4871023695
  H         0.8849683183        8.8235275661        1.7628511961
  H        -0.1913583015        7.7022095333        1.0710414462
  H         1.4299610232        7.5676391598        0.7546422206
  H         0.2325227604        7.3634257454        3.4170367104
  H         1.9283138884        7.0274225855        3.0124471809
  H         0.7098839745        5.9262986552        2.3101923797
 Pb         5.2958345208        5.0524949868       -0.1969477559
 Br         8.1378440066        4.9176265974       -0.8105306246
 Br         4.4971306537        7.5748393713        0.8370044950
 Br         6.6501197025        4.1871016384        2.0959852655
  C         7.3847003881        7.6218292149        2.5776465433
  N         7.5484576514        7.5309005525        1.1094296703
  H         7.5864449030        8.4659420248        0.6614469908
  H         6.7539773534        7.0151068539        0.6870044393
  H         8.3953892144        7.0026624777        0.8369325835
  H         6.6980126965        8.4261647360        2.7721170112
  H         8.3295601475        7.8613251537        3.0563665110
  H         7.0111567271        6.6832638963        2.9634062012
 Pb        -0.3700877256       -0.3721721338        4.3160963832
 Br         2.3849639886       -0.6217893055        3.5636243871
 Br         0.5693369977        2.1810738141        3.5055990310
 Br         1.2246392282        0.3345103247        6.5791560775
  C         3.1153560612        2.3145121716        7.4732858031
  N         3.1415360624        2.3854399913        5.9843710951
  H         3.8585778628        3.0595027943        5.6575002093
  H         2.2514227436        2.7423700177        5.5978591576
  H         3.3767675926        1.4799212323        5.5357175542
  H         2.1157089501        2.1100441480        7.8384042054
  H         3.4677243814        3.2444686987        7.8928173530
  H         3.7483344924        1.4991899031        7.7665975558
 Pb         5.2199167041       -0.1940943984        4.3267949989
 Br         8.1065518603       -0.0405783357        5.0119019868
 Br         6.1597981238        2.2782997998        5.4892416171
 Br         4.1300108539       -0.9804648711        6.7730195232
  C         9.7065976710        2.7847757517        7.3467589049
  N        10.0565428343        1.9392189606        6.2131155110
  H         9.5303048113        2.2130604360        5.3594456378
  H         9.8885755424        0.9340241506        6.4744084030
  H        11.0591779173        2.0479082225        5.9924757675
  H         9.8138381399        3.8209989896        7.0155911960
  H        10.3952344333        2.4664567036        8.1583127326
  H         8.6831551660        2.5622532993        7.6376378091
 Pb        -0.2863596248        4.7441019373        4.4851468977
 Br         2.6006052672        4.7281775265        3.6799401244
 Br        -1.2649070653        7.3035963516        5.3659182150
 Br         1.0109474836        4.2282658010        6.8907340635
  C         1.8432827140        7.4513801913        7.5032611386
  N         1.7782168832        7.4455996082        6.0235289115
  H         0.8891158394        7.8592922046        5.6887741727
  H         1.8262803326        6.4983440323        5.6136656014
  H         2.5370142143        8.0226730285        5.6191666159
  H         1.4701998096        8.3902675579        7.8826053903
  H         2.8609527227        7.3174776491        7.8441125424
  H         1.2469920102        6.6381515443        7.8604975970
 Pb         5.3976671121        4.8206398426        4.4740120740
 Br         8.2489384716        4.6463794809        5.2986726493
 Br         4.4846509536        7.3617270252        3.3709899413
 Br         3.9540415538        5.6355102460        6.7282966977
  C         6.7270368070        7.0232744524        7.1599484157
  N         6.6161484395        7.6328847879        5.8319357587
  H         6.8950199174        8.6412431323        5.9260774559
  H         5.6568457839        7.5160176969        5.4455845144
  H         7.2604060985        7.1652388133        5.1685456470
  H         6.0933617440        7.5842773836        7.8445781447
  H         7.7644552396        7.1291464219        7.4846592129
  H         6.5108440245        5.9527074842        6.9801372061
      96
 i =      173, E =      -806.3117913277
 Pb        -0.3003034981        0.0267475698       -0.3548263614
 Br         2.5467023663        0.0593608251        0.5878396586
 Br         0.5410864804        2.5062495279        0.9001994117
 Br        -1.7652403999       -0.7640413198        1.9270696167
  C         3.9546693445        1.9216695407        2.7421161240
  N         4.0367890984        2.7372792911        1.5137635999
  H         4.0787323783        3.7441881872        1.8113618279
  H         3.1822808610        2.6123953069        0.9440080599
  H         4.8365174160        2.4278256909        0.9148067133
  H         2.9477440979        2.0048396036        3.1458740529
  H         4.6507961520        2.3865144295        3.4544023114
  H         4.1163046020        0.8815298473        2.3486619805
 Pb         5.4019938163       -0.0678851726       -0.1529498577
 Br         8.1664411901       -0.1515646559       -1.2171050767
 Br         6.1100406847        2.4856725907       -1.2105925636
 Br         6.7428287941        0.7380418444        2.1390079731
  C         9.0527847646        2.4587287749        2.5558226312
  N         8.8000864746        2.3521454771        1.0967942136
  H         9.4978891629        2.9308287969        0.5948393862
  H         7.8829992948        2.7579697048        0.8468554501
  H         8.8597602022        1.3919125874        0.7170657480
  H         8.1548712586        2.7362736664        3.0938454536
  H         9.7686340237        3.2494152212        2.6651117062
  H         9.4319002682        1.5289404486        2.9338344840
 Pb        -0.3814490382        5.0629374210       -0.0563859999
 Br         2.4483210140        5.2129473330        0.5914611447
 Br        -1.1356532607        7.5758916610       -1.2583435645
 Br        -1.8413164122        5.6295674942        2.2541723935
  C         0.9052292861        6.9585808300        2.6658772459
  N         0.7474126347        7.8265402056        1.4917619576
  H         0.8831349995        8.8250894925        1.7669290495
  H        -0.1942821016        7.7044901872        1.0763523105
  H         1.4264631056        7.5692309105        0.7576863003
  H         0.2316248830        7.3626561375        3.4216219815
  H         1.9249001932        7.0251565344        3.0170665707
  H         0.7067511973        5.9272297071        2.3097659589
 Pb         5.2945383484        5.0548802608       -0.1970851988
 Br         8.1350076152        4.9177364476       -0.8157129571
 Br         4.4971709664        7.5775455567        0.8376371163
 Br         6.6496030485        4.1919500786        2.0960132758
  C         7.3806482023        7.6237134993        2.5772613471
  N         7.5463757488        7.5332490451        1.1088884762
  H         7.5676699462        8.4664984906        0.6592892643
  H         6.7592142228        7.0037876214        0.6889904610
  H         8.4004516168        7.0164859883        0.8348251709
  H         6.6956143164        8.4285426289        2.7723561971
  H         8.3242483574        7.8629310183        3.0561510003
  H         7.0089316107        6.6854559162        2.9640449207
 Pb        -0.3713244082       -0.3732383302        4.3147318444
 Br         2.3826182787       -0.6239422884        3.5605133116
 Br         0.5701440556        2.1797316160        3.5052316181
 Br         1.2263307045        0.3324284874        6.5765779748
  C         3.1181397581        2.3147175940        7.4693699907
  N         3.1415447682        2.3874985592        5.9809711634
  H         3.8699212559        3.0502216419        5.6545253012
  H         2.2573368137        2.7596087127        5.6008844459
  H         3.3588351591        1.4790279198        5.5284213226
  H         2.1194800584        2.1100424938        7.8354174491
  H         3.4700138116        3.2434371064        7.8894240287
  H         3.7533613346        1.5006229682        7.7606588613
 Pb         5.2152452013       -0.1925691575        4.3262628598
 Br         8.1012466634       -0.0347725202        5.0111167487
 Br         6.1573400305        2.2800982378        5.4896680333
 Br         4.1287430955       -0.9804480790        6.7733392814
  C         9.7103442001        2.7852902902        7.3464010661
  N        10.0627757597        1.9412560582        6.2113078282
  H         9.5372947813        2.2224503464        5.3595620862
  H         9.8885964912        0.9367850905        6.4699074986
  H        11.0639876541        2.0440634865        5.9930707401
  H         9.8183721140        3.8204747021        7.0139106487
  H        10.3994869801        2.4673761184        8.1560808914
  H         8.6849253127        2.5647485719        7.6357555052
 Pb        -0.2878516567        4.7441984982        4.4826719492
 Br         2.5994904945        4.7303411504        3.6793591821
 Br        -1.2667443351        7.3051858612        5.3615920532
 Br         1.0175219827        4.2327049034        6.8887732637
  C         1.8461612086        7.4576357746        7.5022304184
  N         1.7784538432        7.4487080424        6.0228385008
  H         0.8874523303        7.8621160402        5.6912941276
  H         1.8235908937        6.4995873779        5.6115444892
  H         2.5362031222        8.0271701825        5.6146877370
  H         1.4666504684        8.3946436455        7.8796735813
  H         2.8643934875        7.3314748234        7.8442196353
  H         1.2545298962        6.6411594744        7.8598953519
 Pb         5.3966898531        4.8228057838        4.4756087253
 Br         8.2467341529        4.6451389047        5.3037368212
 Br         4.4824454549        7.3639053154        3.3708296395
 Br         3.9466665979        5.6356807031        6.7266879954
  C         6.7230091706        7.0273329658        7.1602580961
  N         6.6172140399        7.6347041683        5.8308588436
  H         6.9011288612        8.6418566602        5.9212980716
  H         5.6576215840        7.5236762408        5.4430367571
  H         7.2592194690        7.1652652089        5.1671775753
  H         6.0916544043        7.5923870140        7.8444854438
  H         7.7594309587        7.1304529356        7.4859391173
  H         6.5060748132        5.9570669220        6.9781748478
      96
 i =      174, E =      -806.3119873444
 Pb        -0.2984265232        0.0261837310       -0.3525140285
 Br         2.5479345962        0.0629243115        0.5905486116
 Br         0.5414218255        2.5090412064        0.8993560756
 Br        -1.7704334810       -0.7595396373        1.9266723620
  C         3.9529502016        1.9267251442        2.7435611860
  N         4.0304345221        2.7393432116        1.5136819423
  H         4.0734135721        3.7465435480        1.8097967296
  H         3.1738037920        2.6107838404        0.9469018873
  H         4.8283479694        2.4270194441        0.9120233855
  H         2.9466812566        2.0103370922        3.1501896310
  H         4.6531067987        2.3916046867        3.4519253052
  H         4.1112226041        0.8855450517        2.3511333728
 Pb         5.4022567784       -0.0664747356       -0.1481481096
 Br         8.1643544086       -0.1507467983       -1.2173001689
 Br         6.1098957787        2.4872649324       -1.2078462011
 Br         6.7421507347        0.7400689086        2.1433286572
  C         9.0513918594        2.4646445042        2.5514275066
  N         8.7904449897        2.3534512418        1.0934242622
  H         9.4773630933        2.9415565364        0.5874174608
  H         7.8667948545        2.7486516297        0.8490058742
  H         8.8624840325        1.3953246868        0.7132478897
  H         8.1591500368        2.7614299906        3.0908761625
  H         9.7812874241        3.2449921602        2.6518582128
  H         9.4164703392        1.5310976603        2.9353912435
 Pb        -0.3829961955        5.0657355347       -0.0542935291
 Br         2.4465396185        5.2162596524        0.5961637961
 Br        -1.1315641371        7.5806945522       -1.2560483270
 Br        -1.8438091886        5.6279672994        2.2553826162
  C         0.9011349275        6.9644196839        2.6677909454
  N         0.7434406406        7.8331536455        1.4925657112
  H         0.8802893975        8.8319754440        1.7692682519
  H        -0.2010773027        7.7135327647        1.0795680971
  H         1.4204705147        7.5763828578        0.7565038281
  H         0.2264526262        7.3674463624        3.4232755693
  H         1.9216032297        7.0315561470        3.0214989657
  H         0.7071819339        5.9324799921        2.3092011413
 Pb         5.2910588695        5.0579696964       -0.1985340884
 Br         8.1296842639        4.9218935507       -0.8224089126
 Br         4.4978758808        7.5825424770        0.8371701948
 Br         6.6440463635        4.1999038215        2.0965551095
  C         7.3774812334        7.6296501275        2.5796832124
  N         7.5438053008        7.5363531092        1.1105095296
  H         7.5460178728        8.4669005352        0.6556345687
  H         6.7666160095        6.9904444877        0.6942312034
  H         8.4058406950        7.0347591862        0.8350066427
  H         6.6909254119        8.4328246044        2.7727726869
  H         8.3193484786        7.8696065787        3.0589016569
  H         7.0077415952        6.6911368309        2.9676566358
 Pb        -0.3727468697       -0.3739914384        4.3139392268
 Br         2.3795357720       -0.6260751761        3.5575932823
 Br         0.5695196670        2.1786446804        3.5074781956
 Br         1.2297355721        0.3294476776        6.5746060402
  C         3.1200764146        2.3161328305        7.4663845420
  N         3.1409358765        2.3928158872        5.9778294534
  H         3.8834938011        3.0421503774        5.6542153665
  H         2.2634581732        2.7866062678        5.6014370567
  H         3.3380662775        1.4802313551        5.5227982262
  H         2.1211668731        2.1105234827        7.8321114114
  H         3.4716256065        3.2431810468        7.8882545977
  H         3.7544685515        1.5028624524        7.7554411958
 Pb         5.2092406425       -0.1898501797        4.3270630721
 Br         8.0945719817       -0.0290625304        5.0157435068
 Br         6.1527012112        2.2851168023        5.4881121176
 Br         4.1252451059       -0.9778065949        6.7741740649
  C         9.7117516455        2.7847150454        7.3468465905
  N        10.0654562986        1.9439500227        6.2106987110
  H         9.5459865767        2.2334700800        5.3580763208
  H         9.8848451624        0.9396776261        6.4665981354
  H        11.0676028360        2.0411081855        5.9971161454
  H         9.8190508449        3.8197302988        7.0133617968
  H        10.4009960022        2.4662075059        8.1577581226
  H         8.6856486296        2.5652826862        7.6346999194
 Pb        -0.2877663616        4.7457912211        4.4806116474
 Br         2.5999086872        4.7365605614        3.6773228436
 Br        -1.2684943416        7.3083815280        5.3558918519
 Br         1.0194071032        4.2401710900        6.8877783276
  C         1.8502319999        7.4653346149        7.5009995292
  N         1.7786232727        7.4571660992        6.0217505500
  H         0.8862478473        7.8693411029        5.6955964282
  H         1.8186744819        6.5080295498        5.6118726975
  H         2.5338021154        8.0348528329        5.6096776465
  H         1.4638109740        8.3990771873        7.8808069176
  H         2.8699069175        7.3505545064        7.8445531319
  H         1.2674706747        6.6430410137        7.8595170234
 Pb         5.3959221401        4.8300440957        4.4783920403
 Br         8.2444388495        4.6453966575        5.3089543492
 Br         4.4804756135        7.3716611817        3.3728670597
 Br         3.9403991328        5.6383929731        6.7264735141
  C         6.7160866392        7.0337082695        7.1608763085
  N         6.6142539494        7.6389394331        5.8302087401
  H         6.9014057941        8.6453287202        5.9172248424
  H         5.6543019439        7.5348579731        5.4411414980
  H         7.2535795635        7.1662039496        5.1668844632
  H         6.0856880361        7.6023203600        7.8451110426
  H         7.7519050427        7.1376451438        7.4878068734
  H         6.5002836686        5.9633086845        6.9779975293
      96
 i =      175, E =      -806.3121342372
 Pb        -0.2971049399        0.0247363542       -0.3493383979
 Br         2.5514330438        0.0658361988        0.5941915583
 Br         0.5398508898        2.5105340567        0.8996735428
 Br        -1.7728593222       -0.7608320559        1.9280849294
  C         3.9513406045        1.9311514447        2.7445637993
  N         4.0228187545        2.7429563219        1.5151313917
  H         4.0676866118        3.7501824974        1.8105089934
  H         3.1625386625        2.6129307366        0.9541893198
  H         4.8163984669        2.4289934657        0.9105665021
  H         2.9478559825        2.0125576991        3.1561292998
  H         4.6556654745        2.3942512626        3.4489199872
  H         4.1079360725        0.8903804682        2.3524153335
 Pb         5.4052700447       -0.0649611638       -0.1463164650
 Br         8.1666715145       -0.1490902997       -1.2167167717
 Br         6.1125208936        2.4880908037       -1.2076622753
 Br         6.7403983171        0.7411465607        2.1467134356
  C         9.0514254277        2.4683742020        2.5493258167
  N         8.7850146835        2.3498656907        1.0926802495
  H         9.4607110754        2.9468862148        0.5800922460
  H         7.8537638868        2.7298443777        0.8521309874
  H         8.8688869238        1.3925305708        0.7138260675
  H         8.1652973810        2.7809566230        3.0889241588
  H         9.7917101510        3.2396734700        2.6411414199
  H         9.4068149701        1.5339522547        2.9401939601
 Pb        -0.3839008753        5.0657081921       -0.0536680631
 Br         2.4458631322        5.2164087105        0.5958180302
 Br        -1.1287332479        7.5810494435       -1.2561548948
 Br        -1.8460151478        5.6287512558        2.2559741693
  C         0.8998988881        6.9639421722        2.6690766439
  N         0.7443870640        7.8342805915        1.4936825759
  H         0.8786357465        8.8336613682        1.7709735992
  H        -0.1979168544        7.7132055909        1.0782792613
  H         1.4239061403        7.5795379607        0.7596766833
  H         0.2233479520        7.3677631104        3.4224606067
  H         1.9205061254        7.0344639843        3.0259606526
  H         0.7106581893        5.9308955492        2.3093557683
 Pb         5.2891642131        5.0601483231       -0.2000832570
 Br         8.1277098015        4.9260122173       -0.8229937566
 Br         4.4972503079        7.5852462292        0.8377202214
 Br         6.6407877068        4.2008702651        2.0965068385
  C         7.3770525250        7.6317258461        2.5827002171
  N         7.5411714059        7.5379138241        1.1126476516
  H         7.5291878748        8.4647792574        0.6545148714
  H         6.7708760236        6.9794080914        0.7016059143
  H         8.4086658863        7.0460492841        0.8357757993
  H         6.6867546177        8.4319771243        2.7746578676
  H         8.3169138589        7.8749742324        3.0628480997
  H         7.0116472993        6.6918788044        2.9717992420
 Pb        -0.3737903372       -0.3742494628        4.3147157799
 Br         2.3784659860       -0.6288504390        3.5569426309
 Br         0.5704477804        2.1780643235        3.5084347308
 Br         1.2274829559        0.3331200000        6.5752739943
  C         3.1231359965        2.3152842099        7.4637451497
  N         3.1465742477        2.3941736585        5.9747979372
  H         3.8905391104        3.0350796260        5.6521477413
  H         2.2733137266        2.7984395737        5.6016927611
  H         3.3317451406        1.4799038963        5.5197624167
  H         2.1241283433        2.1079134977        7.8292386018
  H         3.4754549387        3.2414633355        7.8876337156
  H         3.7598429750        1.5015867446        7.7519371669
 Pb         5.2069152524       -0.1898868812        4.3280464511
 Br         8.0928351317       -0.0251936241        5.0192674547
 Br         6.1512069437        2.2862702060        5.4876155791
 Br         4.1258425884       -0.9757105050        6.7749350325
  C         9.7146965878        2.7873827336        7.3484095436
  N        10.0670327410        1.9492929601        6.2101404990
  H         9.5544897109        2.2452886586        5.3558093117
  H         9.8838897417        0.9451567818        6.4604438890
  H        11.0706993668        2.0427262646        6.0004268972
  H         9.8251548538        3.8213305679        7.0166050027
  H        10.4009644808        2.4618208550        8.1587630981
  H         8.6860113956        2.5718760347        7.6326680324
 Pb        -0.2872890877        4.7461761314        4.4789574230
 Br         2.6020482331        4.7385698697        3.6780392073
 Br        -1.2695688379        7.3088894889        5.3544219207
 Br         1.0221120292        4.2442925990        6.8871183094
  C         1.8541575641        7.4694454161        7.5027587848
  N         1.7793212682        7.4588845169        6.0235032055
  H         0.8880538380        7.8726912363        5.6972988119
  H         1.8136390327        6.5087974153        5.6149931392
  H         2.5351857174        8.0325555748        5.6077234250
  H         1.4654482428        8.4016809051        7.8833021739
  H         2.8752525218        7.3594560357        7.8483852534
  H         1.2725975233        6.6451822584        7.8601132759
 Pb         5.3971230477        4.8328691360        4.4815781052
 Br         8.2452847373        4.6443688625        5.3123133881
 Br         4.4804418648        7.3737669631        3.3754404386
 Br         3.9375060154        5.6402693137        6.7268785733
  C         6.7149000627        7.0376721202        7.1616202573
  N         6.6137765115        7.6403408132        5.8298081627
  H         6.9051330027        8.6461243694        5.9145739376
  H         5.6520469855        7.5413589779        5.4427347292
  H         7.2496223736        7.1600169361        5.1682600778
  H         6.0857460369        7.6068037102        7.8472694018
  H         7.7491824461        7.1425950212        7.4897038550
  H         6.4983116685        5.9677431871        6.9813578376
      96
 i =      176, E =      -806.3122896245
 Pb        -0.2944941753        0.0232005613       -0.3458631218
 Br         2.5554784952        0.0673922327        0.5959643793
 Br         0.5374510949        2.5123422464        0.9019025210
 Br        -1.7740274583       -0.7599912482        1.9293778018
  C         3.9486053563        1.9318780549        2.7467648207
  N         4.0142232400        2.7425803156        1.5172990104
  H         4.0628165155        3.7498036215        1.8097164975
  H         3.1505033624        2.6136544706        0.9595235040
  H         4.8046233250        2.4259861492        0.9100152058
  H         2.9469106147        2.0089993849        3.1618657933
  H         4.6561852761        2.3947174323        3.4472882323
  H         4.1054986065        0.8914105822        2.3531640298
 Pb         5.4075137411       -0.0636014841       -0.1460064148
 Br         8.1685284656       -0.1483460190       -1.2153960669
 Br         6.1115232317        2.4891996753       -1.2068252072
 Br         6.7397667314        0.7423305171        2.1489841487
  C         9.0529378488        2.4717225404        2.5477919904
  N         8.7806402589        2.3510895666        1.0926983738
  H         9.4433346735        2.9566943903        0.5739282774
  H         7.8419715134        2.7100978281        0.8551401500
  H         8.8751792648        1.3936830482        0.7156611863
  H         8.1717632754        2.7975768426        3.0882576304
  H         9.8033805785        3.2342342386        2.6334834475
  H         9.3997486953        1.5352126250        2.9420242333
 Pb        -0.3836603797        5.0675702919       -0.0531696351
 Br         2.4458873389        5.2160443886        0.5954208082
 Br        -1.1247598433        7.5830084399       -1.2582669434
 Br        -1.8472045123        5.6299690925        2.2557218280
  C         0.8995655891        6.9660407235        2.6681343647
  N         0.7470556289        7.8362433266        1.4922720674
  H         0.8799129754        8.8362542895        1.7689243800
  H        -0.1935991565        7.7154712351        1.0734330267
  H         1.4280053012        7.5804677552        0.7600261257
  H         0.2195877530        7.3683859594        3.4182380670
  H         1.9193386287        7.0411483810        3.0268787793
  H         0.7147107085        5.9315659219        2.3076256241
 Pb         5.2874939999        5.0624223710       -0.2014379894
 Br         8.1261766515        4.9318534832       -0.8242806981
 Br         4.4972948312        7.5889700582        0.8376047685
 Br         6.6361687926        4.2014161664        2.0954716467
  C         7.3759486681        7.6355925711        2.5864788108
  N         7.5398910113        7.5403395445        1.1158834202
  H         7.5152130586        8.4646996961        0.6531439455
  H         6.7759511152        6.9708842793        0.7084831614
  H         8.4134909085        7.0595915520        0.8394409034
  H         6.6819736955        8.4337248491        2.7763021587
  H         8.3149197942        7.8831331424        3.0674350787
  H         7.0126117794        6.6938832622        2.9753487478
 Pb        -0.3753438844       -0.3743353597        4.3157443585
 Br         2.3770186080       -0.6317506944        3.5562114523
 Br         0.5720200442        2.1770148703        3.5112122247
 Br         1.2270694564        0.3353738055        6.5762814033
  C         3.1228423682        2.3149428900        7.4615821074
  N         3.1478198392        2.3951106299        5.9725952916
  H         3.9031006695        3.0271932244        5.6492910582
  H         2.2791324018        2.8109223902        5.5982910462
  H         3.3226134840        1.4791920522        5.5193391825
  H         2.1252538593        2.1047651842        7.8258141452
  H         3.4755220049        3.2402226887        7.8874976046
  H         3.7614139486        1.5009986818        7.7478247840
 Pb         5.2053652798       -0.1890656183        4.3289044443
 Br         8.0910835216       -0.0221400941        5.0237026799
 Br         6.1504656133        2.2878421829        5.4863287471
 Br         4.1253157396       -0.9733844752        6.7755978702
  C         9.7145792398        2.7924812215        7.3487331167
  N        10.0668806331        1.9557922758        6.2094691322
  H         9.5619197185        2.2558751835        5.3514182413
  H         9.8794432488        0.9521849846        6.4561471183
  H        11.0739372258        2.0430167816        6.0068262272
  H         9.8298430071        3.8270265909        7.0185774639
  H        10.3967956375        2.4590765389        8.1601360893
  H         8.6867293798        2.5810671877        7.6319157547
 Pb        -0.2861391658        4.7465418960        4.4766935784
 Br         2.6042965009        4.7421608268        3.6767916087
 Br        -1.2695935702        7.3088105619        5.3508125573
 Br         1.0252967818        4.2480116027        6.8862351145
  C         1.8569269625        7.4714959449        7.5054655659
  N         1.7797420813        7.4624794355        6.0257626115
  H         0.8876402627        7.8794586516        5.7017169838
  H         1.8104350716        6.5117960406        5.6179181874
  H         2.5369945016        8.0329488730        5.6066487296
  H         1.4678293181        8.4031521465        7.8890891210
  H         2.8800214485        7.3662447604        7.8505128373
  H         1.2789539930        6.6449116789        7.8618311296
 Pb         5.3977502850        4.8361449573        4.4826067914
 Br         8.2455133447        4.6431677391        5.3138580244
 Br         4.4800771215        7.3769428949        3.3776481481
 Br         3.9339411576        5.6423430615        6.7259608402
  C         6.7131258109        7.0437495148        7.1622403743
  N         6.6112806663        7.6415150400        5.8289303528
  H         6.9055136528        8.6470012390        5.9094443226
  H         5.6474982349        7.5453045465        5.4431507916
  H         7.2444327758        7.1556009585        5.1689344417
  H         6.0834277668        7.6117739293        7.8479906638
  H         7.7479656227        7.1535047133        7.4887377086
  H         6.4973913156        5.9732405869        6.9835143044
      96
 i =      177, E =      -806.3127722439
 Pb        -0.2915286029        0.0206253413       -0.3445207379
 Br         2.5600413788        0.0660875526        0.5992306550
 Br         0.5341693555        2.5123079826        0.9012098390
 Br        -1.7752835413       -0.7566079440        1.9289186501
  C         3.9453831859        1.9323444447        2.7472250360
  N         4.0019571622        2.7427855184        1.5179459092
  H         4.0528503831        3.7502397469        1.8059144479
  H         3.1363441766        2.6130105162        0.9635572636
  H         4.7910572482        2.4267702588        0.9086030905
  H         2.9466276120        2.0043733684        3.1681767863
  H         4.6565864350        2.3947461933        3.4434307376
  H         4.1053928049        0.8925699216        2.3522633686
 Pb         5.4100455960       -0.0626320858       -0.1464286265
 Br         8.1701375448       -0.1490001953       -1.2161884779
 Br         6.1120477126        2.4906569444       -1.2065415538
 Br         6.7409854167        0.7423571620        2.1510240603
  C         9.0540094601        2.4764435644        2.5458515496
  N         8.7749557063        2.3498219853        1.0925281556
  H         9.4226790302        2.9661700632        0.5675727766
  H         7.8242910293        2.6824844916        0.8589092668
  H         8.8855428587        1.3927641988        0.7221621782
  H         8.1786584487        2.8175495424        3.0863600170
  H         9.8146205710        3.2294380531        2.6239858058
  H         9.3903924134        1.5384600124        2.9461493221
 Pb        -0.3826888701        5.0682469541       -0.0524848063
 Br         2.4457028326        5.2152081427        0.5921433722
 Br        -1.1223295543        7.5835952992       -1.2590899914
 Br        -1.8486271771        5.6323478918        2.2538127362
  C         0.8962007875        6.9703601250        2.6660882512
  N         0.7485797265        7.8364010290        1.4887347054
  H         0.8775435709        8.8380667679        1.7647021502
  H        -0.1892194656        7.7123086532        1.0644984988
  H         1.4359341288        7.5806105077        0.7629389841
  H         0.2094218967        7.3694829451        3.4117833565
  H         1.9127855681        7.0514820017        3.0298664722
  H         0.7182451384        5.9341811595        2.3070180266
 Pb         5.2850140095        5.0651293911       -0.2042443566
 Br         8.1238398645        4.9377272421       -0.8226500039
 Br         4.4947492852        7.5919598575        0.8376400836
 Br         6.6300246850        4.1991947616        2.0927668396
  C         7.3734782056        7.6391423905        2.5903532482
  N         7.5351409241        7.5407263901        1.1193620131
  H         7.4985398705        8.4624666194        0.6509301958
  H         6.7775073437        6.9602680745        0.7167713112
  H         8.4134035744        7.0704966774        0.8438144721
  H         6.6734208550        8.4317537106        2.7794028860
  H         8.3121055820        7.8961938186        3.0697769991
  H         7.0170633191        6.6943119118        2.9797568857
 Pb        -0.3757431082       -0.3732336771        4.3144442081
 Br         2.3763475241       -0.6319344008        3.5543307568
 Br         0.5736022498        2.1773116855        3.5118289742
 Br         1.2293824140        0.3364521296        6.5736068877
  C         3.1270858418        2.3145299586        7.4559277945
  N         3.1542150424        2.3969645399        5.9682089427
  H         3.9139314458        3.0215528176        5.6459699622
  H         2.2911908270        2.8163171951        5.5921088142
  H         3.3211138191        1.4803110196        5.5171027507
  H         2.1301495088        2.1000390234        7.8183168635
  H         3.4790187244        3.2395677789        7.8853636984
  H         3.7640411910        1.4994506727        7.7409812552
 Pb         5.2053346813       -0.1885493561        4.3300138180
 Br         8.0903877058       -0.0209445255        5.0292112190
 Br         6.1539865669        2.2897260153        5.4832319629
 Br         4.1222660267       -0.9718474964        6.7748633336
  C         9.7131696981        2.8001838865        7.3462659252
  N        10.0687704378        1.9655021480        6.2062422362
  H         9.5709011124        2.2675959044        5.3457463298
  H         9.8785867224        0.9625016677        6.4503327056
  H        11.0774710259        2.0487591168        6.0114748957
  H         9.8356179068        3.8350068326        7.0199500851
  H        10.3867950897        2.4529890558        8.1598063483
  H         8.6817253995        2.5958106766        7.6246383324
 Pb        -0.2842818221        4.7478739657        4.4731235185
 Br         2.6063824928        4.7453132885        3.6731992218
 Br        -1.2673784930        7.3096032128        5.3468754680
 Br         1.0291805482        4.2492775681        6.8821689580
  C         1.8571008516        7.4720470152        7.5053046007
  N         1.7776878263        7.4637998158        6.0247241014
  H         0.8871294513        7.8843564524        5.7016173714
  H         1.8050292869        6.5122506031        5.6196611408
  H         2.5387923149        8.0289451942        5.6045155505
  H         1.4724997887        8.4047958902        7.8908055804
  H         2.8810111151        7.3658491358        7.8487222817
  H         1.2784125921        6.6468711496        7.8631327123
 Pb         5.3982688153        4.8396528003        4.4808775068
 Br         8.2447449031        4.6434011657        5.3127533381
 Br         4.4780634186        7.3799378251        3.3777042465
 Br         3.9323174896        5.6464124641        6.7210262142
  C         6.7108193582        7.0524603459        7.1621115576
  N         6.6057316137        7.6443730522        5.8270828722
  H         6.9089375530        8.6487649509        5.8985612852
  H         5.6413119402        7.5491221457        5.4460506054
  H         7.2317063684        7.1469794485        5.1677076709
  H         6.0793085401        7.6189929467        7.8464510505
  H         7.7468745892        7.1664421225        7.4859501711
  H         6.4969267599        5.9810909333        6.9865356972
      96
 i =      178, E =      -806.3160545222
 Pb        -0.2858149814        0.0196082308       -0.3445239760
 Br         2.5637790205        0.0647893392        0.6029656732
 Br         0.5330652235        2.5138651320        0.8995399796
 Br        -1.7767453894       -0.7523092184        1.9272910010
  C         3.9404325084        1.9363029618        2.7490920999
  N         3.9851208607        2.7461709911        1.5191371292
  H         4.0408786273        3.7543815639        1.8043522591
  H         3.1154076515        2.6200621829        0.9708422666
  H         4.7699138609        2.4299487434        0.9042413374
  H         2.9446104253        2.0028162444        3.1774094681
  H         4.6555476192        2.4002746205        3.4397580779
  H         4.1045885921        0.8981318680        2.3535371674
 Pb         5.4125619498       -0.0610064725       -0.1448409375
 Br         8.1693645316       -0.1470403938       -1.2160383488
 Br         6.1105309957        2.4936927268       -1.2033256038
 Br         6.7396354352        0.7436263585        2.1538020487
  C         9.0558904655        2.4865418841        2.5426101968
  N         8.7673771053        2.3563454372        1.0918566839
  H         9.3941815629        2.9879116293        0.5594753124
  H         7.8041562577        2.6563415790        0.8646764001
  H         8.8972843860        1.3993677390        0.7240997597
  H         8.1889453433        2.8433835140        3.0860432823
  H         9.8300038181        3.2277554065        2.6101943236
  H         9.3823596344        1.5460619749        2.9450535224
 Pb        -0.3823494823        5.0728181207       -0.0514578926
 Br         2.4437183969        5.2199070553        0.5935426686
 Br        -1.1189222545        7.5893727480       -1.2597150964
 Br        -1.8553529573        5.6335786494        2.2527469003
  C         0.8912579475        6.9768610068        2.6647352529
  N         0.7493669809        7.8412853777        1.4873265951
  H         0.8767588137        8.8435347557        1.7608144903
  H        -0.1853770491        7.7150814330        1.0581850151
  H         1.4416667162        7.5828893050        0.7665694446
  H         0.2001273375        7.3759927462        3.4061118881
  H         1.9046697488        7.0601858128        3.0325389078
  H         0.7147739155        5.9420371735        2.3066965079
 Pb         5.2801589333        5.0693228029       -0.2051473082
 Br         8.1172812596        4.9443208947       -0.8250927652
 Br         4.4937335787        7.5980116624        0.8366046934
 Br         6.6228087138        4.1986949770        2.0916519280
  C         7.3684317436        7.6475889231        2.5923210946
  N         7.5301649188        7.5452128381        1.1213649208
  H         7.4717486236        8.4658254167        0.6489578664
  H         6.7831411383        6.9448440995        0.7233681352
  H         8.4196283825        7.0925300211        0.8493961493
  H         6.6663783809        8.4388192259        2.7808431094
  H         8.3065475885        7.9099257984        3.0712446751
  H         7.0159891495        6.7018550789        2.9836836909
 Pb        -0.3765795979       -0.3725463918        4.3142439226
 Br         2.3737032248       -0.6339773979        3.5499490105
 Br         0.5785838580        2.1773742362        3.5156144160
 Br         1.2345191891        0.3323545120        6.5701550544
  C         3.1282065747        2.3152799553        7.4512879462
  N         3.1580611465        2.3995313192        5.9644665141
  H         3.9340326273        3.0087722824        5.6420883452
  H         2.3009134787        2.8413972456        5.5870703783
  H         3.3060633488        1.4790433417        5.5123830124
  H         2.1312202535        2.0954501457        7.8110685464
  H         3.4789637263        3.2396319247        7.8832549350
  H         3.7676187840        1.4992136037        7.7335846955
 Pb         5.2020830292       -0.1873039215        4.3313214357
 Br         8.0859115140       -0.0174115567        5.0350759344
 Br         6.1538488092        2.2925001670        5.4816246688
 Br         4.1198572981       -0.9710242323        6.7754087137
  C         9.7112177556        2.8070646315        7.3457331581
  N        10.0704308147        1.9744249159        6.2057783686
  H         9.5819733446        2.2815489398        5.3397932545
  H         9.8728673715        0.9721905317        6.4438576992
  H        11.0830466008        2.0524754789        6.0215017107
  H         9.8373497528        3.8418914016        7.0215675787
  H        10.3774126440        2.4525779481        8.1615094937
  H         8.6770867011        2.6063025162        7.6177781257
 Pb        -0.2815741753        4.7502511797        4.4699616236
 Br         2.6063685641        4.7525987772        3.6694205963
 Br        -1.2653084069        7.3121810234        5.3395135340
 Br         1.0340997474        4.2546909125        6.8797482971
  C         1.8578338337        7.4759531825        7.5072338623
  N         1.7740557272        7.4680684708        6.0254022067
  H         0.8853723373        7.8930193116        5.7036052267
  H         1.7979622006        6.5169357223        5.6209876227
  H         2.5392745423        8.0280628393        5.6053615760
  H         1.4713637437        8.4077749740        7.8930098838
  H         2.8847378475        7.3731512604        7.8446183516
  H         1.2828423278        6.6490067891        7.8690486825
 Pb         5.3961125193        4.8441590557        4.4803021767
 Br         8.2408020982        4.6424651814        5.3146433339
 Br         4.4747368171        7.3856832870        3.3795169494
 Br         3.9255517452        5.6509592479        6.7174073266
  C         6.7044080745        7.0639861726        7.1612745607
  N         6.5998592091        7.6489788544        5.8238259348
  H         6.9107396312        8.6513873244        5.8861019536
  H         5.6341313224        7.5562827067        5.4464954962
  H         7.2208344132        7.1437233977        5.1660163036
  H         6.0722404480        7.6316767590        7.8443913432
  H         7.7408914311        7.1773232968        7.4848071248
  H         6.4897594250        5.9926210229        6.9891328026
      96
 i =      179, E =      -806.3157856785
 Pb        -0.2840429088        0.0171568538       -0.3468397139
 Br         2.5659655390        0.0599490261        0.5996237328
 Br         0.5348579241        2.5091781379        0.8966865770
 Br        -1.7718995120       -0.7533470756        1.9280069080
  C         3.9376138679        1.9337377716        2.7497008667
  N         3.9730258082        2.7432976466        1.5177104571
  H         4.0274145407        3.7526713967        1.8004403651
  H         3.1027898784        2.6155748242        0.9700378580
  H         4.7586225760        2.4297627300        0.9008922812
  H         2.9423664559        1.9974564168        3.1819551627
  H         4.6539398180        2.4017760657        3.4374914274
  H         4.1068426950        0.8963916671        2.3562325090
 Pb         5.4163415302       -0.0607317445       -0.1465308857
 Br         8.1724493820       -0.1434709435       -1.2159958796
 Br         6.1129312783        2.4942984967       -1.2050096469
 Br         6.7391177107        0.7413586492        2.1546226941
  C         9.0591469744        2.4928993541        2.5453175064
  N         8.7704434721        2.3571261690        1.0953489981
  H         9.3834278951        2.9963971584        0.5603760341
  H         7.8008356476        2.6347584637        0.8663015049
  H         8.9136150291        1.4001421876        0.7332514816
  H         8.1938009521        2.8504785191        3.0880153759
  H         9.8357350534        3.2315523180        2.6099174723
  H         9.3841551778        1.5521936899        2.9481462417
 Pb        -0.3789577425        5.0698038453       -0.0492909476
 Br         2.4446442489        5.2199580611        0.5921423626
 Br        -1.1219213703        7.5857154913       -1.2573115997
 Br        -1.8517899350        5.6345599486        2.2541349213
  C         0.8916767033        6.9780122937        2.6668713466
  N         0.7532254212        7.8397087185        1.4872936900
  H         0.8770603843        8.8426847006        1.7581521655
  H        -0.1763195429        7.7080307133        1.0485691026
  H         1.4544909955        7.5828136136        0.7740275298
  H         0.1929950204        7.3760922941        3.4014954788
  H         1.9007450303        7.0672211592        3.0421713893
  H         0.7176632994        5.9440730237        2.3078702554
 Pb         5.2803586096        5.0678064178       -0.2046076486
 Br         8.1183425940        4.9447154467       -0.8175733905
 Br         4.4963714970        7.5963396232        0.8363496077
 Br         6.6191618882        4.1896444507        2.0918400643
  C         7.3688430327        7.6445825476        2.5952403120
  N         7.5323788796        7.5429735859        1.1249207763
  H         7.4718582328        8.4633311968        0.6556695390
  H         6.7868942793        6.9438619613        0.7274606583
  H         8.4202683640        7.0918415887        0.8538204247
  H         6.6625126445        8.4321710394        2.7852559103
  H         8.3055844142        7.9139495200        3.0733345697
  H         7.0227559136        6.6965265735        2.9872974875
 Pb        -0.3767121241       -0.3697341460        4.3178654389
 Br         2.3736540231       -0.6296324288        3.5542670757
 Br         0.5806784384        2.1798178870        3.5165393877
 Br         1.2365871923        0.3324071894        6.5719084666
  C         3.1336343318        2.3136833646        7.4531852378
  N         3.1668731778        2.3988630864        5.9672693172
  H         3.9364795983        3.0106571654        5.6446810302
  H         2.3076794642        2.8325390805        5.5886439872
  H         3.3191327618        1.4810470089        5.5136837489
  H         2.1371153311        2.0934563205        7.8106110147
  H         3.4840337909        3.2371353912        7.8860093613
  H         3.7714390987        1.4959185359        7.7330588854
 Pb         5.2039164937       -0.1884892373        4.3357191544
 Br         8.0875508251       -0.0212326254        5.0379316914
 Br         6.1597914848        2.2913411640        5.4833071058
 Br         4.1213492746       -0.9738487838        6.7792069170
  C         9.7056186044        2.8130375922        7.3462700143
  N        10.0678669023        1.9805642338        6.2068284995
  H         9.5799130010        2.2857354153        5.3400134324
  H         9.8705632739        0.9783472233        6.4447020315
  H        11.0799759434        2.0624271312        6.0246892304
  H         9.8389728009        3.8492164312        7.0255773314
  H        10.3593780056        2.4498014833        8.1669461398
  H         8.6680994828        2.6187904424        7.6087148780
 Pb        -0.2800780913        4.7523059656        4.4725733186
 Br         2.6057958556        4.7523801564        3.6714679119
 Br        -1.2631555005        7.3126342376        5.3447739674
 Br         1.0364032502        4.2490601494        6.8831902854
  C         1.8548435312        7.4726406177        7.5109083041
  N         1.7730736466        7.4661346299        6.0287656642
  H         0.8883372707        7.8960408594        5.7040970354
  H         1.7957113285        6.5154280422        5.6261204386
  H         2.5445790868        8.0197547439        5.6121757521
  H         1.4763991842        8.4078392762        7.8951207487
  H         2.8785435689        7.3606019732        7.8451858884
  H         1.2743435692        6.6515899343        7.8756389719
 Pb         5.3967512379        4.8414423020        4.4801581019
 Br         8.2406357511        4.6456500849        5.3139391163
 Br         4.4736655342        7.3831058750        3.3812703267
 Br         3.9285026436        5.6542735395        6.7182126904
  C         6.7072766618        7.0639809728        7.1669502513
  N         6.5997999931        7.6445101961        5.8280992763
  H         6.9131644087        8.6451619107        5.8824610584
  H         5.6302914276        7.5543388933        5.4586612841
  H         7.2130203985        7.1349053074        5.1669477161
  H         6.0730537035        7.6323055603        7.8489748065
  H         7.7433537194        7.1794971632        7.4910172814
  H         6.4957817678        5.9915426915        6.9954851062
      96
 i =      180, E =      -806.3176676137
 Pb        -0.2833771700        0.0179977931       -0.3528858704
 Br         2.5622630874        0.0577997726        0.6006928315
 Br         0.5366906419        2.5097246121        0.8917584056
 Br        -1.7745196634       -0.7499412939        1.9230774246
  C         3.9342004040        1.9374838100        2.7477164421
  N         3.9631227711        2.7435913963        1.5119561184
  H         4.0176958159        3.7528719121        1.7930133072
  H         3.0886103061        2.6180566539        0.9712405845
  H         4.7459096341        2.4316088341        0.8912767484
  H         2.9399536863        2.0037708380        3.1838040979
  H         4.6532941578        2.4088321340        3.4308942427
  H         4.1065252333        0.8995388265        2.3586698053
 Pb         5.4132365532       -0.0576523316       -0.1441024536
 Br         8.1671907904       -0.1400899488       -1.2207797235
 Br         6.1110136137        2.4982309981       -1.2041248513
 Br         6.7378016439        0.7449067169        2.1566973918
  C         9.0590364537        2.5006773056        2.5431697242
  N         8.7638061721        2.3586288818        1.0952639933
  H         9.3625962862        3.0094847440        0.5573521679
  H         7.7884824723        2.6171984186        0.8672523340
  H         8.9267918500        1.4047041566        0.7365298380
  H         8.1978529028        2.8662944626        3.0882787712
  H         9.8402334760        3.2350300131        2.6028235026
  H         9.3769569774        1.5570392709        2.9470511679
 Pb        -0.3782200548        5.0729945214       -0.0457914897
 Br         2.4426538196        5.2287753202        0.5961028528
 Br        -1.1246919668        7.5896044381       -1.2537585954
 Br        -1.8540081886        5.6362536088        2.2560524341
  C         0.8853552044        6.9865250951        2.6679284181
  N         0.7499463307        7.8439022816        1.4856947829
  H         0.8719956782        8.8456639705        1.7573904554
  H        -0.1775052589        7.7104584192        1.0427575542
  H         1.4562574974        7.5888371868        0.7770924351
  H         0.1824906804        7.3848295282        3.3982473118
  H         1.8927122326        7.0753522130        3.0484150703
  H         0.7108383088        5.9536520135        2.3071113997
 Pb         5.2772526425        5.0710610505       -0.2031254742
 Br         8.1133303473        4.9430727388       -0.8167426928
 Br         4.4994384039        7.6010202762        0.8370571717
 Br         6.6147141827        4.1890697731        2.0908422938
  C         7.3668028397        7.6483104392        2.5956044372
  N         7.5308921879        7.5450329380        1.1264659244
  H         7.4595720424        8.4654630685        0.6556839039
  H         6.7932021494        6.9351474656        0.7288194010
  H         8.4238588517        7.1032555721        0.8549932969
  H         6.6591016815        8.4358451341        2.7834190681
  H         8.3027462303        7.9187759964        3.0727950784
  H         7.0198175224        6.7022542266        2.9898106456
 Pb        -0.3775268052       -0.3677670999        4.3154980427
 Br         2.3712238371       -0.6254086184        3.5493876225
 Br         0.5812627710        2.1820846700        3.5155501361
 Br         1.2483631156        0.3279062109        6.5632414904
  C         3.1345824187        2.3160928327        7.4477266077
  N         3.1697115836        2.4058043266        5.9629087687
  H         3.9469288593        3.0107207089        5.6440886760
  H         2.3140926121        2.8450357844        5.5858525843
  H         3.3145226455        1.4858577524        5.5073155725
  H         2.1368337284        2.0963080577        7.8027490404
  H         3.4817242496        3.2399515824        7.8830625557
  H         3.7697716367        1.4973612166        7.7280090839
 Pb         5.2001630185       -0.1862838977        4.3363802891
 Br         8.0818979317       -0.0208716064        5.0376311063
 Br         6.1599420274        2.2948349167        5.4810268084
 Br         4.1188680284       -0.9762924375        6.7778839183
  C         9.6998947591        2.8113768062        7.3416720977
  N        10.0712848350        1.9797774880        6.2038767605
  H         9.5840241786        2.2876010428        5.3387327905
  H         9.8695350314        0.9784336655        6.4394484021
  H        11.0817192419        2.0637881788        6.0258727276
  H         9.8327797791        3.8486447266        7.0247210490
  H        10.3464977924        2.4474575182        8.1668596393
  H         8.6592312768        2.6151638335        7.5947971130
 Pb        -0.2776128597        4.7558063685        4.4713435713
 Br         2.6032786088        4.7571488518        3.6664621613
 Br        -1.2619789897        7.3178165918        5.3406992014
 Br         1.0368611989        4.2506366184        6.8818418505
  C         1.8521839425        7.4771804202        7.5052497242
  N         1.7710096746        7.4706602399        6.0237848150
  H         0.8890155928        7.9028129345        5.6971821160
  H         1.7944277381        6.5195860462        5.6199022360
  H         2.5451524741        8.0227074453        5.6100877420
  H         1.4747480656        8.4137863656        7.8884329064
  H         2.8753597214        7.3610730433        7.8365335791
  H         1.2707699413        6.6569998105        7.8714718766
 Pb         5.3941452352        4.8448120538        4.4768307587
 Br         8.2365123332        4.6500198721        5.3131643719
 Br         4.4701523958        7.3887572844        3.3800329201
 Br         3.9274980169        5.6593197934        6.7131764205
  C         6.7057465109        7.0684996566        7.1643602375
  N         6.5999589871        7.6464352892        5.8245671582
  H         6.9184222597        8.6453569528        5.8737598706
  H         5.6278006405        7.5623167215        5.4601196305
  H         7.2067181709        7.1324198546        5.1608429554
  H         6.0721731749        7.6385630094        7.8450168144
  H         7.7402766502        7.1782946375        7.4907053823
  H         6.4920577947        5.9965642674        6.9927286043
      96
 i =      181, E =      -806.3169241518
 Pb        -0.2817436833        0.0199420203       -0.3614204468
 Br         2.5597825289        0.0561006454        0.6001368154
 Br         0.5389390322        2.5112746420        0.8861732217
 Br        -1.7729853576       -0.7453413179        1.9175495890
  C         3.9351321370        1.9435638549        2.7438711694
  N         3.9527602599        2.7454901766        1.5040747697
  H         4.0050628035        3.7551768976        1.7853504938
  H         3.0689910493        2.6168950553        0.9776995975
  H         4.7270918753        2.4333500486        0.8726329429
  H         2.9424806796        2.0110312958        3.1848816102
  H         4.6563418639        2.4180152019        3.4211947667
  H         4.1091589332        0.9052322474        2.3602034912
 Pb         5.4122741796       -0.0538613281       -0.1401845201
 Br         8.1642779080       -0.1336649932       -1.2234198466
 Br         6.1091558793        2.5027316253       -1.2015469222
 Br         6.7365397522        0.7474659309        2.1598799982
  C         9.0620087741        2.5134948455        2.5430251983
  N         8.7612228314        2.3637698699        1.0975700524
  H         9.3395876145        3.0312751612        0.5540839826
  H         7.7772330356        2.5975957881        0.8722454767
  H         8.9522110855        1.4135220980        0.7407774787
  H         8.2060264101        2.8877277836        3.0912939828
  H         9.8484335150        3.2430844455        2.5969047994
  H         9.3727172998        1.5671864396        2.9491167808
 Pb        -0.3789669888        5.0764846352       -0.0417617683
 Br         2.4411277376        5.2426656571        0.6037560592
 Br        -1.1267828020        7.5954118363       -1.2475653337
 Br        -1.8587263172        5.6400040876        2.2596006483
  C         0.8756002909        6.9961705231        2.6726711047
  N         0.7509238898        7.8522169607        1.4862260304
  H         0.8701350098        8.8534979451        1.7570841996
  H        -0.1733390840        7.7157232602        1.0353841021
  H         1.4647618110        7.5965968394        0.7849470873
  H         0.1706269223        7.4008127733        3.3976880827
  H         1.8830504349        7.0805880531        3.0596644871
  H         0.7003162193        5.9647794186        2.3108366606
 Pb         5.2754519445        5.0762399921       -0.2003842416
 Br         8.1096856015        4.9404077229       -0.8159658736
 Br         4.5054334734        7.6079007229        0.8389445418
 Br         6.6107030993        4.1892960308        2.0904770836
  C         7.3664908868        7.6542984853        2.5962943606
  N         7.5304421225        7.5507936634        1.1269768150
  H         7.4493435722        8.4722062326        0.6592808357
  H         6.8002434593        6.9342328122        0.7285934870
  H         8.4300456179        7.1210589609        0.8531946991
  H         6.6600778690        8.4425247228        2.7836194814
  H         8.3013837695        7.9216115633        3.0738015109
  H         7.0158994481        6.7101849513        2.9921970835
 Pb        -0.3763515992       -0.3658185354        4.3134822919
 Br         2.3695862011       -0.6221495398        3.5448135782
 Br         0.5848416547        2.1855600192        3.5143193946
 Br         1.2554068635        0.3248932706        6.5539944330
  C         3.1369064407        2.3185915019        7.4446101190
  N         3.1737903971        2.4153069876        5.9598974697
  H         3.9576340022        3.0138798205        5.6471250810
  H         2.3212913700        2.8605821045        5.5843990251
  H         3.3140243385        1.4951619751        5.5022245014
  H         2.1359674109        2.0970644608        7.7952445412
  H         3.4789789159        3.2414360519        7.8843991083
  H         3.7695977336        1.4984823372        7.7245646041
 Pb         5.1962724007       -0.1841832834        4.3382405992
 Br         8.0770170184       -0.0186376481        5.0374268521
 Br         6.1566737625        2.2990358030        5.4765967018
 Br         4.1183457551       -0.9800739568        6.7785272604
  C         9.6908980985        2.8099917664        7.3350851274
  N        10.0692408661        1.9787336645        6.2014751836
  H         9.5873155322        2.2878747058        5.3335986447
  H         9.8640089696        0.9757391220        6.4347844436
  H        11.0807224783        2.0644524796        6.0306924071
  H         9.8253703024        3.8481022663        7.0230026840
  H        10.3259520548        2.4465641254        8.1673871825
  H         8.6464804251        2.6134314839        7.5759347786
 Pb        -0.2742260184        4.7617585960        4.4709560770
 Br         2.6016355733        4.7620083577        3.6608143593
 Br        -1.2636239241        7.3262357272        5.3384500673
 Br         1.0381378908        4.2549020187        6.8821709018
  C         1.8496291276        7.4832687743        7.4998201707
  N         1.7700043444        7.4751517358        6.0192152179
  H         0.8899468973        7.9122494530        5.6894297040
  H         1.7919287772        6.5242428080        5.6162035255
  H         2.5463296926        8.0258192325        5.6086816145
  H         1.4746044147        8.4212570851        7.8811064101
  H         2.8701535898        7.3581837718        7.8315777319
  H         1.2616570563        6.6654249237        7.8645661261
 Pb         5.3924329823        4.8488044459        4.4742761571
 Br         8.2339454676        4.6591830391        5.3139048310
 Br         4.4702246936        7.3968370323        3.3814627386
 Br         3.9278567062        5.6645946666        6.7102098012
  C         6.7072904065        7.0713014319        7.1632802135
  N         6.6003522532        7.6474961991        5.8216207177
  H         6.9278555499        8.6451973100        5.8652156850
  H         5.6292366472        7.5691229070        5.4600895425
  H         7.2021318328        7.1276661378        5.1573588640
  H         6.0772837560        7.6485675974        7.8430560107
  H         7.7417188089        7.1731031275        7.4916445070
  H         6.4890972662        5.9996093583        6.9934524102
      96
 i =      182, E =      -806.3186798433
 Pb        -0.2791044072        0.0198176920       -0.3670792580
 Br         2.5579679608        0.0567273747        0.5995822559
 Br         0.5391498853        2.5127894736        0.8830380729
 Br        -1.7725430979       -0.7420963733        1.9149929484
  C         3.9333073854        1.9485287932        2.7394576572
  N         3.9452771360        2.7462219847        1.4958593241
  H         3.9985158366        3.7552654596        1.7773783544
  H         3.0515384674        2.6173305087        0.9833029831
  H         4.7106532913        2.4290717605        0.8549088888
  H         2.9420210448        2.0180456994        3.1826542482
  H         4.6547304653        2.4239145467        3.4142042597
  H         4.1065605596        0.9088981589        2.3603490829
 Pb         5.4102817213       -0.0510359407       -0.1378696469
 Br         8.1620614847       -0.1285284709       -1.2239780453
 Br         6.1045720550        2.5056368558       -1.2016844814
 Br         6.7340777925        0.7520370666        2.1619004313
  C         9.0631761249        2.5202883773        2.5421989853
  N         8.7568786845        2.3622073481        1.0981314249
  H         9.3153176005        3.0458887886        0.5523006128
  H         7.7673576928        2.5698366833        0.8744374368
  H         8.9744949913        1.4178128389        0.7405546098
  H         8.2107666142        2.9018331890        3.0922712921
  H         9.8556107816        3.2452032340        2.5875691408
  H         9.3676014665        1.5732617120        2.9515372597
 Pb        -0.3805179727        5.0781688713       -0.0386188660
 Br         2.4387829778        5.2539613362        0.6078806486
 Br        -1.1274536364        7.5984029299       -1.2447647614
 Br        -1.8617523973        5.6416189882        2.2622308726
  C         0.8677424212        7.0017858718        2.6735054697
  N         0.7498750490        7.8580445844        1.4834900007
  H         0.8650200568        8.8582935608        1.7551451261
  H        -0.1696348414        7.7188012672        1.0245473383
  H         1.4692480145        7.6056231559        0.7875848910
  H         0.1592360978        7.4087931520        3.3929485538
  H         1.8742494633        7.0863410783        3.0648873145
  H         0.6933240639        5.9695022381        2.3091406367
 Pb         5.2720213021        5.0807856040       -0.1980095408
 Br         8.1062621974        4.9363982218       -0.8159499644
 Br         4.5084480873        7.6138986426        0.8414103580
 Br         6.6085800608        4.1902666595        2.0889975366
  C         7.3666184843        7.6600125462        2.5969023799
  N         7.5318381628        7.5557187326        1.1269140707
  H         7.4406448024        8.4758831811        0.6591635351
  H         6.8090498438        6.9281374823        0.7283102011
  H         8.4372164197        7.1366610534        0.8520433438
  H         6.6616094020        8.4496823541        2.7824951814
  H         8.3008968239        7.9252499087        3.0755277084
  H         7.0130182643        6.7182924245        2.9937819618
 Pb        -0.3770728128       -0.3634043074        4.3132774654
 Br         2.3676262234       -0.6222331391        3.5405063094
 Br         0.5854832357        2.1885607827        3.5141860789
 Br         1.2628294586        0.3274129573        6.5478915221
  C         3.1343193224        2.3232489612        7.4433280269
  N         3.1774109366        2.4240892448        5.9588172621
  H         3.9653570244        3.0158622254        5.6477246688
  H         2.3294155457        2.8765755112        5.5811860904
  H         3.3128132735        1.5021537861        5.5006665593
  H         2.1317544848        2.1054112824        7.7895372501
  H         3.4739963014        3.2452131426        7.8842176611
  H         3.7668254441        1.5027523067        7.7258234754
 Pb         5.1915761157       -0.1820875697        4.3379225710
 Br         8.0720254194       -0.0151136666        5.0364260315
 Br         6.1545506809        2.3030147286        5.4718770147
 Br         4.1177061498       -0.9819990030        6.7776564149
  C         9.6816785446        2.8074575547        7.3309537597
  N        10.0673049563        1.9782918347        6.2012695255
  H         9.5920794398        2.2898629159        5.3305351984
  H         9.8601295963        0.9746949314        6.4319043608
  H        11.0795570094        2.0604735446        6.0376723785
  H         9.8183740898        3.8460212921        7.0233115433
  H        10.3082238326        2.4431701811        8.1698862577
  H         8.6363655679        2.6092960391        7.5647157343
 Pb        -0.2733742816        4.7659874085        4.4699110699
 Br         2.6015257494        4.7673689211        3.6573708248
 Br        -1.2639591968        7.3328599703        5.3372029471
 Br         1.0356630345        4.2578257835        6.8816583841
  C         1.8465981353        7.4880529126        7.4951943761
  N         1.7712104250        7.4788215635        6.0152481784
  H         0.8935922873        7.9208518798        5.6830612466
  H         1.7897242138        6.5269156226        5.6129012784
  H         2.5494309073        8.0288565916        5.6061812414
  H         1.4760540918        8.4278956185        7.8773395676
  H         2.8650769200        7.3538897510        7.8313294919
  H         1.2543490401        6.6725553174        7.8550360000
 Pb         5.3920206798        4.8538189715        4.4715884403
 Br         8.2324254712        4.6648844207        5.3151592721
 Br         4.4694265345        7.4035657700        3.3830745351
 Br         3.9258315999        5.6696861313        6.7078724395
  C         6.7080002121        7.0726662550        7.1613946999
  N         6.6038339188        7.6489563899        5.8188622780
  H         6.9340908653        8.6446222242        5.8603656912
  H         5.6300105810        7.5781052739        5.4606369320
  H         7.2000849189        7.1220842782        5.1538356358
  H         6.0825664905        7.6526410937        7.8426239055
  H         7.7439516353        7.1707942575        7.4882212842
  H         6.4866891203        6.0016819480        6.9943167210
      96
 i =      183, E =      -806.3190075802
 Pb        -0.2748005659        0.0199716103       -0.3719777118
 Br         2.5584301363        0.0564172345        0.5973389148
 Br         0.5383154749        2.5164630067        0.8783533482
 Br        -1.7704118199       -0.7356008449        1.9128272960
  C         3.9378392469        1.9531786207        2.7333914375
  N         3.9384930527        2.7482602481        1.4887270524
  H         3.9957822393        3.7557085495        1.7680097070
  H         3.0326283385        2.6194610989        0.9947698722
  H         4.6903374958        2.4257162427        0.8331441932
  H         2.9487197889        2.0200423075        3.1794900240
  H         4.6596019494        2.4294905808        3.4043288498
  H         4.1101582536        0.9130294715        2.3542263798
 Pb         5.4100825889       -0.0486705871       -0.1370141360
 Br         8.1617696458       -0.1226950810       -1.2231805937
 Br         6.0994928104        2.5093367181       -1.2023644215
 Br         6.7356403307        0.7547852091        2.1632221991
  C         9.0667951673        2.5279074284        2.5429563612
  N         8.7574224011        2.3643282159        1.1013278521
  H         9.2895052834        3.0670270911        0.5528410477
  H         7.7616807598        2.5362340375        0.8797271223
  H         9.0086523026        1.4287386595        0.7408124205
  H         8.2180503246        2.9176479418        3.0928601961
  H         9.8635639606        3.2482466660        2.5791188636
  H         9.3672382273        1.5816996038        2.9587204461
 Pb        -0.3833805983        5.0823157001       -0.0348205550
 Br         2.4352320433        5.2692840194        0.6129275327
 Br        -1.1282958626        7.6031668198       -1.2411738755
 Br        -1.8689753548        5.6458451876        2.2647264307
  C         0.8537426730        7.0070624161        2.6770798022
  N         0.7506667091        7.8636978445        1.4828812440
  H         0.8604165690        8.8654650800        1.7545902633
  H        -0.1633968164        7.7243679252        1.0115537333
  H         1.4782841625        7.6124264097        0.7948337211
  H         0.1396429818        7.4180365744        3.3879018080
  H         1.8587227578        7.0901346196        3.0746094807
  H         0.6811430631        5.9725746627        2.3103294803
 Pb         5.2677866161        5.0875773306       -0.1961319781
 Br         8.1035549572        4.9316212208       -0.8158193768
 Br         4.5074010222        7.6222783457        0.8448955185
 Br         6.6082875210        4.1922245528        2.0854592126
  C         7.3664812309        7.6666155630        2.5972725506
  N         7.5311252445        7.5623557428        1.1261517473
  H         7.4333448075        8.4813897796        0.6606139748
  H         6.8150769214        6.9294583077        0.7259493697
  H         8.4415510850        7.1550779813        0.8501795092
  H         6.6653502815        8.4600912580        2.7816527616
  H         8.3017760244        7.9288749312        3.0771427856
  H         7.0065592581        6.7267524238        2.9926521618
 Pb        -0.3757712377       -0.3605541215        4.3117030931
 Br         2.3674367661       -0.6245836561        3.5339394913
 Br         0.5897379733        2.1924977183        3.5136015621
 Br         1.2715284598        0.3329744930        6.5408358039
  C         3.1318730625        2.3281252499        7.4428595759
  N         3.1813152166        2.4364474330        5.9587231636
  H         3.9748261435        3.0242861810        5.6540069673
  H         2.3372798816        2.8950680856        5.5760529566
  H         3.3168719478        1.5157365998        5.4997212505
  H         2.1268483520        2.1068385283        7.7836665752
  H         3.4654134713        3.2499975313        7.8903564117
  H         3.7637323522        1.5073357672        7.7260897932
 Pb         5.1884782334       -0.1819411225        4.3360809019
 Br         8.0694357761       -0.0105159101        5.0354590128
 Br         6.1520123338        2.3060175015        5.4633630950
 Br         4.1192402133       -0.9832185895        6.7759480192
  C         9.6697310967        2.8074300662        7.3236062059
  N        10.0657582707        1.9763671037        6.1989509543
  H         9.6007226463        2.2864267083        5.3221174442
  H         9.8586628450        0.9723565787        6.4282501809
  H        11.0812712148        2.0554476877        6.0466357636
  H         9.8096217892        3.8458451887        7.0203833063
  H        10.2860256355        2.4423359681        8.1693932124
  H         8.6223272774        2.6084092110        7.5494427718
 Pb        -0.2734705774        4.7713748945        4.4681143931
 Br         2.6032347794        4.7716464667        3.6537230794
 Br        -1.2652364887        7.3411373893        5.3374866687
 Br         1.0326531947        4.2629183885        6.8812508406
  C         1.8408056076        7.4916455156        7.4882848260
  N         1.7723933527        7.4829683335        6.0091365918
  H         0.8970680674        7.9308021466        5.6737321629
  H         1.7891395798        6.5297303954        5.6076495105
  H         2.5511779176        8.0319687223        5.6023808605
  H         1.4801415885        8.4345721211        7.8706687646
  H         2.8554131735        7.3437525383        7.8336713701
  H         1.2366129129        6.6824061183        7.8406415430
 Pb         5.3930436098        4.8591187514        4.4675424236
 Br         8.2325697556        4.6716206158        5.3157973542
 Br         4.4690130167        7.4094224875        3.3848611621
 Br         3.9255220801        5.6743064967        6.7046129240
  C         6.7124413487        7.0739128651        7.1591523179
  N         6.6069084392        7.6489052659        5.8151186787
  H         6.9455848485        8.6422583067        5.8550593951
  H         5.6319383019        7.5886027604        5.4583171809
  H         7.1992786415        7.1152986163        5.1525360049
  H         6.0935394677        7.6576186035        7.8424047110
  H         7.7509485803        7.1696911137        7.4814257071
  H         6.4837017214        6.0040024670        6.9948030969
      96
 i =      184, E =      -806.3192865815
 Pb        -0.2690948385        0.0178070952       -0.3763971046
 Br         2.5623255909        0.0557850337        0.5967663896
 Br         0.5345294661        2.5190142981        0.8751265022
 Br        -1.7694554303       -0.7295435731        1.9106813535
  C         3.9363216229        1.9547896418        2.7297475924
  N         3.9262134558        2.7487815680        1.4852576753
  H         3.9958332303        3.7550035823        1.7622737475
  H         3.0104554638        2.6284334260        1.0059854913
  H         4.6653663988        2.4195743644        0.8169925522
  H         2.9488810558        2.0147903306        3.1800643332
  H         4.6579215613        2.4332578188        3.3984133438
  H         4.1105539134        0.9142132661        2.3508242877
 Pb         5.4134552323       -0.0484878018       -0.1358666930
 Br         8.1627207663       -0.1226790773       -1.2223174003
 Br         6.0923540016        2.5111656409       -1.2027530365
 Br         6.7333022235        0.7567909857        2.1652474638
  C         9.0688769016        2.5336786184        2.5408149025
  N         8.7521035616        2.3627883956        1.1011016864
  H         9.2499442542        3.0912390858        0.5511502682
  H         7.7455740635        2.4836534847        0.8854950106
  H         9.0464406322        1.4384858522        0.7373107274
  H         8.2259000855        2.9365365702        3.0905943704
  H         9.8731756903        3.2462005562        2.5638200086
  H         9.3644465009        1.5904125163        2.9653213824
 Pb        -0.3863349485        5.0859594490       -0.0319862404
 Br         2.4317976498        5.2810363004        0.6157326668
 Br        -1.1269746707        7.6075303644       -1.2406069425
 Br        -1.8789711185        5.6491557555        2.2642166741
  C         0.8417923598        7.0134070968        2.6730281573
  N         0.7488589532        7.8706689430        1.4770890161
  H         0.8488039155        8.8732523057        1.7501605276
  H        -0.1564198139        7.7254274056        0.9929447925
  H         1.4862255848        7.6265892523        0.7983633168
  H         0.1179436478        7.4246131877        3.3726118931
  H         1.8410311461        7.1001395771        3.0797763035
  H         0.6734938372        5.9760459301        2.3078071157
 Pb         5.2635698964        5.0924847303       -0.1950248718
 Br         8.0989675053        4.9306713413       -0.8141764435
 Br         4.5072138103        7.6290832742        0.8480371112
 Br         6.6047427770        4.1921235329        2.0817001029
  C         7.3652073103        7.6760687305        2.5972277970
  N         7.5315139621        7.5693852673        1.1252414711
  H         7.4158011706        8.4858814857        0.6542274496
  H         6.8251219336        6.9207166006        0.7268667142
  H         8.4506063799        7.1786688338        0.8510991962
  H         6.6675755061        8.4722286286        2.7806326767
  H         8.3025635518        7.9366402429        3.0775631926
  H         7.0016904728        6.7370020540        2.9917073939
 Pb        -0.3741031043       -0.3574719709        4.3101563726
 Br         2.3655768099       -0.6273302244        3.5288502864
 Br         0.5928863760        2.1961173261        3.5145777837
 Br         1.2795103073        0.3375243019        6.5340616531
  C         3.1253005289        2.3403816463        7.4446943730
  N         3.1857542215        2.4518675692        5.9617629327
  H         3.9876423646        3.0293302602        5.6592212428
  H         2.3499671416        2.9190379621        5.5735106254
  H         3.3142954969        1.5309011726        5.5018649626
  H         2.1198792423        2.1214720900        7.7800653642
  H         3.4564032211        3.2616856622        7.8944026733
  H         3.7581378865        1.5196906761        7.7301065604
 Pb         5.1837994723       -0.1794452527        4.3340805272
 Br         8.0658237011       -0.0028821194        5.0390221576
 Br         6.1489705442        2.3109677542        5.4544806395
 Br         4.1185337235       -0.9831180271        6.7750406635
  C         9.6563333738        2.8087994280        7.3193571295
  N        10.0622540697        1.9802542560        6.2001172528
  H         9.6117497994        2.2934251212        5.3151682500
  H         9.8537830927        0.9752977225        6.4263028839
  H        11.0828375913        2.0531697637        6.0618452947
  H         9.8016051303        3.8465958219        7.0181044967
  H        10.2620687761        2.4425861825        8.1714327112
  H         8.6057508787        2.6129044426        7.5364281397
 Pb        -0.2750991816        4.7769933269        4.4635419892
 Br         2.6052122844        4.7796468098        3.6476979617
 Br        -1.2642451965        7.3479138341        5.3347181586
 Br         1.0283542962        4.2687075674        6.8784276105
  C         1.8355836530        7.4956919932        7.4832804598
  N         1.7744758655        7.4889045626        6.0037760556
  H         0.9027615200        7.9448112022        5.6681967294
  H         1.7839440695        6.5359963557        5.6019912765
  H         2.5567492766        8.0345439413        5.5977643225
  H         1.4862438851        8.4431945903        7.8651744974
  H         2.8489766008        7.3353364458        7.8360700382
  H         1.2194627532        6.6929698927        7.8307580259
 Pb         5.3937688438        4.8672726235        4.4629966806
 Br         8.2306868824        4.6743528155        5.3157218658
 Br         4.4674184281        7.4170028380        3.3858769272
 Br         3.9238544192        5.6829308027        6.7005816296
  C         6.7166001911        7.0786490847        7.1569801841
  N         6.6108152350        7.6537087184        5.8133564096
  H         6.9595990593        8.6436933759        5.8485508658
  H         5.6359173836        7.6021861052        5.4575719577
  H         7.1953394848        7.1115049212        5.1503448167
  H         6.1028768060        7.6641392499        7.8429659450
  H         7.7584814929        7.1738694849        7.4735958821
  H         6.4831470442        6.0106909363        6.9950994121
      96
 i =      185, E =      -806.3194427929
 Pb        -0.2673221126        0.0168688022       -0.3776099874
 Br         2.5642422480        0.0530672558        0.5922817743
 Br         0.5323588526        2.5191959506        0.8728209618
 Br        -1.7657893537       -0.7300652618        1.9118356860
  C         3.9401440201        1.9503596853        2.7246772964
  N         3.9322100111        2.7481109394        1.4837569583
  H         4.0123692763        3.7534564548        1.7606555925
  H         3.0157714189        2.6377332925        1.0065544772
  H         4.6651096152        2.4139876324        0.8116931008
  H         2.9535344706        2.0065730101        3.1752998861
  H         4.6606153202        2.4283893797        3.3950954270
  H         4.1154380018        0.9099180147        2.3405660740
 Pb         5.4159251935       -0.0491629634       -0.1393916445
 Br         8.1654189739       -0.1244476122       -1.2191385473
 Br         6.0874130806        2.5121853324       -1.2067015168
 Br         6.7360500650        0.7553610970        2.1638695896
  C         9.0699711805        2.5293933419        2.5429867626
  N         8.7584058380        2.3618574480        1.1020951544
  H         9.2437776197        3.0962691252        0.5617672139
  H         7.7598064820        2.4625579243        0.8841523832
  H         9.0691368898        1.4500409942        0.7299485323
  H         8.2227052392        2.9236228496        3.0881915350
  H         9.8653883250        3.2483974359        2.5655038691
  H         9.3767337652        1.5926857198        2.9706917663
 Pb        -0.3900427078        5.0863346623       -0.0313351653
 Br         2.4291130023        5.2850362901        0.6127102919
 Br        -1.1319505727        7.6058268517       -1.2402068334
 Br        -1.8852480136        5.6486723636        2.2623869051
  C         0.8353098177        7.0079045366        2.6718909468
  N         0.7496654003        7.8668842661        1.4779377682
  H         0.8431797821        8.8714313596        1.7518403002
  H        -0.1521493086        7.7205938945        0.9874562987
  H         1.4921144436        7.6264740205        0.8031687565
  H         0.1052975154        7.4175714030        3.3653477975
  H         1.8294094653        7.0916678324        3.0847152685
  H         0.6674787196        5.9692485925        2.3069848834
 Pb         5.2623948523        5.0945431152       -0.1942956403
 Br         8.0985483436        4.9265779816       -0.8101777825
 Br         4.5038613017        7.6292515831        0.8486419073
 Br         6.6107957559        4.1899871698        2.0792342348
  C         7.3653269211        7.6748236111        2.5929403590
  N         7.5330329787        7.5699798150        1.1208506082
  H         7.4279046646        8.4864725239        0.6520570886
  H         6.8222208870        6.9313777620        0.7197654150
  H         8.4473301962        7.1735933735        0.8492592738
  H         6.6745682884        8.4766663949        2.7782067374
  H         8.3055311957        7.9297261812        3.0740760206
  H         6.9974518457        6.7361991861        2.9837481524
 Pb        -0.3705777174       -0.3557724983        4.3099362982
 Br         2.3683306365       -0.6268460390        3.5283090194
 Br         0.5929353249        2.1980750934        3.5114905285
 Br         1.2797404116        0.3435085793        6.5347008016
  C         3.1183387669        2.3491281752        7.4539792667
  N         3.1840921750        2.4570112349        5.9712477014
  H         3.9792285487        3.0443479141        5.6717314125
  H         2.3462822250        2.9162732094        5.5754320539
  H         3.3267205126        1.5411557827        5.5076494111
  H         2.1103379837        2.1281103020        7.7845477557
  H         3.4489243288        3.2707941882        7.9033599806
  H         3.7521406521        1.5291613968        7.7406853566
 Pb         5.1859153828       -0.1807675216        4.3328595761
 Br         8.0706611691       -0.0030163795        5.0345912376
 Br         6.1497727414        2.3098614063        5.4512931842
 Br         4.1229411729       -0.9830089450        6.7751072909
  C         9.6484407156        2.8066045132        7.3164766874
  N        10.0614022228        1.9755591468        6.2009748058
  H         9.6123376371        2.2815758530        5.3141138242
  H         9.8580481931        0.9721161592        6.4324007192
  H        11.0812022800        2.0489558265        6.0635139483
  H         9.7953100588        3.8434884229        7.0138432209
  H        10.2531162325        2.4471250095        8.1707297129
  H         8.5986136812        2.6090218273        7.5318664028
 Pb        -0.2794747960        4.7766802870        4.4619139293
 Br         2.6071310905        4.7749046473        3.6479502181
 Br        -1.2613694084        7.3477276580        5.3394485298
 Br         1.0176317878        4.2683666252        6.8779424874
  C         1.8273813863        7.4898510785        7.4804472894
  N         1.7763385234        7.4869438221        6.0003894571
  H         0.9079178777        7.9446213964        5.6627789140
  H         1.7864289040        6.5359326888        5.5948372650
  H         2.5601775171        8.0337323184        5.5985095359
  H         1.4911530906        8.4429853726        7.8586253169
  H         2.8361900227        7.3173763047        7.8419081786
  H         1.1958618148        6.6979877837        7.8217251721
 Pb         5.3964133242        4.8671930946        4.4591439549
 Br         8.2324169693        4.6730633065        5.3130634999
 Br         4.4669932697        7.4134811628        3.3849045861
 Br         3.9301711300        5.6854155891        6.6997203565
  C         6.7258270962        7.0745536703        7.1550254563
  N         6.6202445751        7.6547695429        5.8139367992
  H         6.9694357371        8.6432790252        5.8516551574
  H         5.6450288125        7.6050066828        5.4581426323
  H         7.2023481192        7.1130545278        5.1488525465
  H         6.1155732084        7.6584090362        7.8452513404
  H         7.7697627256        7.1680432876        7.4677658628
  H         6.4904778608        6.0084226584        6.9935575745
      96
 i =      186, E =      -806.3196559751
 Pb        -0.2611760435        0.0143496860       -0.3751867700
 Br         2.5705304392        0.0495338744        0.5932022432
 Br         0.5285841423        2.5213433877        0.8658756608
 Br        -1.7647217563       -0.7278568668        1.9120614925
  C         3.9400384314        1.9512150836        2.7241454616
  N         3.9118916376        2.7515441028        1.4853134308
  H         4.0088097465        3.7568396821        1.7556634506
  H         2.9853070111        2.6545395307        1.0232638861
  H         4.6299930216        2.4125550476        0.7972121227
  H         2.9587849570        1.9982141073        3.1874924577
  H         4.6695406758        2.4326908729        3.3844626846
  H         4.1211093584        0.9123576576        2.3367822362
 Pb         5.4223865246       -0.0433391525       -0.1382177463
 Br         8.1682274487       -0.1183575644       -1.2183778868
 Br         6.0853044817        2.5207558911       -1.2064741053
 Br         6.7425578215        0.7566611168        2.1712267163
  C         9.0748697930        2.5438676479        2.5393749226
  N         8.7526253808        2.3669413512        1.1020915467
  H         9.1835049228        3.1398724445        0.5551644172
  H         7.7351116260        2.3915608480        0.8943522373
  H         9.1238871167        1.4695299752        0.7268429899
  H         8.2391406642        2.9673434880        3.0846052548
  H         9.8876227969        3.2490745950        2.5412085227
  H         9.3670348118        1.6067134545        2.9801945722
 Pb        -0.3929177142        5.0924411972       -0.0260131910
 Br         2.4236696369        5.2937947389        0.6104177973
 Br        -1.1343469871        7.6119761564       -1.2361291004
 Br        -1.8981786714        5.6515547145        2.2616975256
  C         0.8219887398        7.0114848695        2.6746341627
  N         0.7549973407        7.8678129728        1.4808440284
  H         0.8368946191        8.8749833945        1.7546721594
  H        -0.1394036966        7.7174059055        0.9741694439
  H         1.5132951006        7.6334235614        0.8191426379
  H         0.0762245638        7.4194467950        3.3532741619
  H         1.8072349621        7.0942432965        3.1052072144
  H         0.6588793515        5.9734357168        2.3056035204
 Pb         5.2549332368        5.1037306014       -0.1952492803
 Br         8.0894212758        4.9317608798       -0.8070741543
 Br         4.5042075739        7.6389913592        0.8481834372
 Br         6.6028549828        4.1854687559        2.0760825313
  C         7.3611081666        7.6815687705        2.5942492477
  N         7.5294621628        7.5757559889        1.1220525548
  H         7.3971387236        8.4891586073        0.6494785006
  H         6.8345758923        6.9148288546        0.7259399449
  H         8.4561150143        7.2058496202        0.8524387608
  H         6.6704418540        8.4842014682        2.7802878117
  H         8.3016492310        7.9391745289        3.0753233031
  H         6.9951173648        6.7408943422        2.9830136074
 Pb        -0.3705702440       -0.3511537758        4.3097562368
 Br         2.3669756421       -0.6263210168        3.5250423128
 Br         0.5972420959        2.2014943150        3.5111020495
 Br         1.2878026883        0.3482525814        6.5327032604
  C         3.1184751488        2.3565515330        7.4559205037
  N         3.1893540577        2.4688872107        5.9756355165
  H         4.0000823217        3.0420595739        5.6848358429
  H         2.3607828216        2.9507985857        5.5779996233
  H         3.3147507868        1.5536163132        5.5051425505
  H         2.1095521117        2.1276409539        7.7798822895
  H         3.4451827737        3.2786207549        7.9111768111
  H         3.7520900736        1.5367694072        7.7398270620
 Pb         5.1832560039       -0.1795203409        4.3378198576
 Br         8.0679224601        0.0019757382        5.0368916185
 Br         6.1507649462        2.3140209077        5.4502140689
 Br         4.1267018421       -0.9794177882        6.7791849486
  C         9.6384475835        2.8161706091        7.3112948900
  N        10.0641350011        1.9846643259        6.1968115690
  H         9.6280708839        2.2964614344        5.3056258558
  H         9.8504081460        0.9845992021        6.4254717976
  H        11.0854299389        2.0509192843        6.0737664327
  H         9.7973868921        3.8522352205        7.0124844432
  H        10.2284428661        2.4491660960        8.1736243694
  H         8.5837755502        2.6282972498        7.5110896945
 Pb        -0.2801617294        4.7802475422        4.4553295217
 Br         2.6095208293        4.7778787426        3.6465695113
 Br        -1.2547142450        7.3524633980        5.3351655171
 Br         1.0138194495        4.2758236919        6.8759708461
  C         1.8246162296        7.4910472704        7.4800072141
  N         1.7750800700        7.4928141424        5.9991808056
  H         0.9128811955        7.9595869910        5.6619694074
  H         1.7757680519        6.5431502216        5.5896791266
  H         2.5670318634        8.0288646043        5.5994401101
  H         1.4968875439        8.4478998704        7.8533495315
  H         2.8285720959        7.3191721139        7.8431261497
  H         1.1868669369        6.7076909910        7.8211846587
 Pb         5.3978134169        4.8735818198        4.4572541216
 Br         8.2306315924        4.6742007287        5.3137863993
 Br         4.4636520264        7.4186707988        3.3868707724
 Br         3.9310183716        5.6980578534        6.6944579695
  C         6.7322547056        7.0876553303        7.1549017307
  N         6.6265679171        7.6591847890        5.8109788172
  H         6.9910564524        8.6433177688        5.8351712796
  H         5.6469288812        7.6215144913        5.4616438185
  H         7.1974183852        7.1056563465        5.1456861881
  H         6.1230265452        7.6727243723        7.8454576370
  H         7.7749927181        7.1758291680        7.4687408138
  H         6.4915248964        6.0217678162        6.9960985763
      96
 i =      187, E =      -806.3199742137
 Pb        -0.2643366392        0.0153439660       -0.3772115878
 Br         2.5703026750        0.0489053585        0.5936972019
 Br         0.5312806379        2.5196110351        0.8646662963
 Br        -1.7672940260       -0.7283273512        1.9096355972
  C         3.9385096504        1.9488611394        2.7268609990
  N         3.9170122063        2.7524297112        1.4910518054
  H         4.0135591615        3.7586757339        1.7663834081
  H         2.9945794381        2.6608549107        1.0218685283
  H         4.6413861895        2.4177168078        0.8108461310
  H         2.9547549172        1.9919403176        3.1863348404
  H         4.6645890183        2.4291295606        3.3922612175
  H         4.1240411380        0.9116701612        2.3389756713
 Pb         5.4235038418       -0.0445663691       -0.1391908652
 Br         8.1695233324       -0.1190186716       -1.2238997005
 Br         6.0885574494        2.5185314358       -1.2077891777
 Br         6.7412678622        0.7516376217        2.1691586906
  C         9.0735146617        2.5402268095        2.5374074627
  N         8.7557862856        2.3661666718        1.0995203374
  H         9.1876377510        3.1357616751        0.5555236807
  H         7.7434088752        2.3973453104        0.8890024850
  H         9.1231816909        1.4723570304        0.7219496398
  H         8.2354973432        2.9554322487        3.0827558359
  H         9.8795426476        3.2499261611        2.5468776754
  H         9.3704797213        1.6040840840        2.9746837180
 Pb        -0.3915545799        5.0908263216       -0.0278406245
 Br         2.4257490384        5.2872967608        0.6088248934
 Br        -1.1366431036        7.6110034954       -1.2372802645
 Br        -1.9007363382        5.6500745253        2.2591238542
  C         0.8221472408        7.0138588314        2.6699344035
  N         0.7515598441        7.8685526663        1.4777990929
  H         0.8327682826        8.8746232775        1.7529848806
  H        -0.1435497402        7.7137875562        0.9756947683
  H         1.5087882890        7.6379419873        0.8153666258
  H         0.0750389644        7.4194658466        3.3486043685
  H         1.8071447020        7.0971224872        3.1039371466
  H         0.6618425999        5.9765055638        2.3002306988
 Pb         5.2596509646        5.0991516728       -0.1960817401
 Br         8.0919607773        4.9319342671       -0.8094433648
 Br         4.5075597943        7.6344981414        0.8463829410
 Br         6.6021258622        4.1843844173        2.0754382416
  C         7.3632558628        7.6822491421        2.5916355385
  N         7.5321207902        7.5731406691        1.1206269908
  H         7.4049921859        8.4867459812        0.6454471585
  H         6.8334766480        6.9167423247        0.7253277650
  H         8.4535931345        7.1952120492        0.8507041840
  H         6.6706274692        8.4830860877        2.7765224950
  H         8.3034335901        7.9388269003        3.0707363259
  H         6.9974347349        6.7418193820        2.9815021420
 Pb        -0.3705553805       -0.3515068762        4.3079048165
 Br         2.3676668801       -0.6265543929        3.5253232417
 Br         0.5959121799        2.2014368125        3.5087684347
 Br         1.2880790478        0.3414767077        6.5323894207
  C         3.1157882172        2.3583437003        7.4590910904
  N         3.1876081391        2.4686895029        5.9802905077
  H         3.9949173640        3.0464738698        5.6894687483
  H         2.3578930117        2.9423833633        5.5839400098
  H         3.3190293255        1.5526043686        5.5119202232
  H         2.1105307856        2.1365431520        7.7857497174
  H         3.4444721066        3.2820397930        7.9102686072
  H         3.7473205205        1.5392259967        7.7474064863
 Pb         5.1857389623       -0.1791570528        4.3377943863
 Br         8.0710309304        0.0022906515        5.0365770332
 Br         6.1499875311        2.3134393110        5.4527764789
 Br         4.1238507635       -0.9789381364        6.7781125901
  C         9.6420669730        2.8154453287        7.3133296921
  N        10.0642040794        1.9837044729        6.1990961453
  H         9.6255069084        2.2947009772        5.3081477833
  H         9.8547207410        0.9817391535        6.4282766706
  H        11.0870268481        2.0577185983        6.0747957833
  H         9.7968635893        3.8506821181        7.0109899910
  H        10.2386738092        2.4536998611        8.1731515150
  H         8.5863568112        2.6263506067        7.5133185401
 Pb        -0.2808761205        4.7801131562        4.4518969741
 Br         2.6084202867        4.7792280366        3.6458738465
 Br        -1.2569360614        7.3512386476        5.3314642416
 Br         1.0137486365        4.2753426075        6.8729387506
  C         1.8243266401        7.4917723818        7.4792788644
  N         1.7747834606        7.4923031318        5.9984889854
  H         0.9112318148        7.9562913461        5.6604978116
  H         1.7770854621        6.5436398581        5.5860252000
  H         2.5685214573        8.0274343731        5.6018685856
  H         1.4963797731        8.4489557871        7.8505004756
  H         2.8308971004        7.3162200374        7.8384388566
  H         1.1851797664        6.7089766157        7.8248128912
 Pb         5.3988180346        4.8714834219        4.4548122284
 Br         8.2311938432        4.6736782853        5.3087304240
 Br         4.4666226588        7.4189554608        3.3814750083
 Br         3.9358026148        5.7003270133        6.6925395102
  C         6.7361390226        7.0878059158        7.1527765472
  N         6.6309979042        7.6608624718        5.8106323848
  H         6.9921898378        8.6461192030        5.8369681251
  H         5.6513252662        7.6211753628        5.4618118397
  H         7.2029202333        7.1145584403        5.1427066801
  H         6.1217499633        7.6707809382        7.8411615935
  H         7.7760204799        7.1754284611        7.4712242264
  H         6.4960208785        6.0214977828        6.9906070173
      96
 i =      188, E =      -806.3202592584
 Pb        -0.2661987750        0.0172711882       -0.3811209058
 Br         2.5691538179        0.0493991791        0.5947182427
 Br         0.5329735138        2.5200793852        0.8631744000
 Br        -1.7684590996       -0.7287269782        1.9065746963
  C         3.9380125847        1.9485966682        2.7258852122
  N         3.9180048670        2.7543508726        1.4905455138
  H         4.0204551870        3.7601917923        1.7689950317
  H         2.9914734388        2.6723122424        1.0250389981
  H         4.6389497905        2.4173844550        0.8082586500
  H         2.9553346277        1.9920049925        3.1865943450
  H         4.6636973796        2.4276633032        3.3931898913
  H         4.1258365836        0.9121632206        2.3388219480
 Pb         5.4232708127       -0.0397294053       -0.1389866900
 Br         8.1697160507       -0.1131506888       -1.2273779861
 Br         6.0846086997        2.5222066650       -1.2082967740
 Br         6.7389088193        0.7512827050        2.1703997301
  C         9.0727910853        2.5435908681        2.5354407827
  N         8.7532782706        2.3673989388        1.0982206495
  H         9.1613064936        3.1518448729        0.5560430011
  H         7.7422374973        2.3707096885        0.8868849049
  H         9.1479407111        1.4870737409        0.7162022004
  H         8.2352878512        2.9596411918        3.0814489681
  H         9.8789497487        3.2530686152        2.5456232051
  H         9.3670072740        1.6062795152        2.9717124033
 Pb        -0.3942712495        5.0912300271       -0.0261237110
 Br         2.4248891821        5.2900581277        0.6063985892
 Br        -1.1399279033        7.6127161245       -1.2344142387
 Br        -1.9049195790        5.6508188009        2.2587497856
  C         0.8186240378        7.0149589561        2.6692752572
  N         0.7525925949        7.8711446039        1.4775498616
  H         0.8303027320        8.8761162168        1.7546352918
  H        -0.1377064247        7.7101782131        0.9700878964
  H         1.5145246441        7.6423804302        0.8199519024
  H         0.0653444271        7.4204853852        3.3413761580
  H         1.7992403059        7.0986887176        3.1130950981
  H         0.6602092902        5.9781926284        2.2950853417
 Pb         5.2598748746        5.1021760643       -0.1970704861
 Br         8.0902564278        4.9311274956       -0.8095297772
 Br         4.5139915760        7.6367042000        0.8434238045
 Br         6.6022154950        4.1816075423        2.0738992769
  C         7.3647589307        7.6842689456        2.5891476610
  N         7.5343402238        7.5744884536        1.1187968376
  H         7.4047641449        8.4872893692        0.6427184190
  H         6.8380749555        6.9159811582        0.7245902980
  H         8.4566629591        7.1982101225        0.8474913861
  H         6.6728091811        8.4862651751        2.7729131737
  H         8.3034138033        7.9380801431        3.0693679294
  H         6.9958203522        6.7452555722        2.9802677045
 Pb        -0.3690078917       -0.3508980054        4.3059756267
 Br         2.3684641523       -0.6219169369        3.5289104391
 Br         0.5935375616        2.2023346543        3.5044317818
 Br         1.2867795699        0.3394475018        6.5306368215
  C         3.1092988552        2.3644212061        7.4669458177
  N         3.1850899359        2.4736517252        5.9883773432
  H         3.9912928622        3.0528786345        5.7007221184
  H         2.3577447611        2.9477774808        5.5915593686
  H         3.3188035523        1.5588477810        5.5176897700
  H         2.1007973437        2.1410633873        7.7906053785
  H         3.4390785007        3.2882077795        7.9152756621
  H         3.7407682323        1.5454451192        7.7585642280
 Pb         5.1858357325       -0.1775110685        4.3400885404
 Br         8.0723959246        0.0045427851        5.0338122019
 Br         6.1473957265        2.3155011312        5.4529750164
 Br         4.1231371367       -0.9790442209        6.7795421476
  C         9.6378359982        2.8126452849        7.3115153906
  N        10.0643867811        1.9825391478        6.1989673234
  H         9.6257875605        2.2941211477        5.3084446256
  H         9.8533272014        0.9803420065        6.4289012062
  H        11.0859444440        2.0580752519        6.0780422395
  H         9.7932419625        3.8485378117        7.0103621165
  H        10.2349828154        2.4564071425        8.1724104632
  H         8.5825635407        2.6218335685        7.5077556630
 Pb        -0.2808794217        4.7823754001        4.4469305975
 Br         2.6078482652        4.7798121628        3.6443233788
 Br        -1.2548727756        7.3526577054        5.3298964669
 Br         1.0071078130        4.2785296093        6.8710570178
  C         1.8213691529        7.4942462668        7.4772281677
  N         1.7761169585        7.4937998696        5.9964075095
  H         0.9153898947        7.9600977770        5.6554168855
  H         1.7734413192        6.5465570431        5.5821189677
  H         2.5739032704        8.0270920160        5.6032847948
  H         1.4966551329        8.4535953559        7.8473129327
  H         2.8279887056        7.3118006505        7.8355107453
  H         1.1793405242        6.7141269031        7.8247026070
 Pb         5.3991722431        4.8726504192        4.4522853666
 Br         8.2307900043        4.6773181188        5.3029686884
 Br         4.4693118264        7.4228439152        3.3806819941
 Br         3.9441345215        5.7094125712        6.6897354557
  C         6.7428874599        7.0883259937        7.1506267676
  N         6.6433308291        7.6633675520        5.8096754513
  H         7.0035382016        8.6489048096        5.8326032808
  H         5.6650840117        7.6241246520        5.4609032260
  H         7.2107628242        7.1146892753        5.1379095620
  H         6.1276860032        7.6750108739        7.8368090934
  H         7.7820215278        7.1705487397        7.4711666610
  H         6.4996777558        6.0227842743        6.9888448497
      96
 i =      189, E =      -806.3205386335
 Pb        -0.2671488345        0.0185688844       -0.3844673093
 Br         2.5692990165        0.0505728676        0.5971686392
 Br         0.5335774563        2.5210913369        0.8587606112
 Br        -1.7685866996       -0.7272553849        1.9026744715
  C         3.9386280830        1.9496860398        2.7280615997
  N         3.9149433542        2.7614170177        1.4969541551
  H         4.0350116986        3.7654311886        1.7795954864
  H         2.9814803479        2.6980903803        1.0407297446
  H         4.6241850781        2.4192657426        0.8049806912
  H         2.9565641718        1.9866654343        3.1906845249
  H         4.6636944792        2.4254575576        3.3979710340
  H         4.1294505987        0.9170605030        2.3360049324
 Pb         5.4233976595       -0.0320436824       -0.1389058093
 Br         8.1719903363       -0.1019505920       -1.2312345382
 Br         6.0785293014        2.5283819443       -1.2111241186
 Br         6.7396071809        0.7520458545        2.1740656802
  C         9.0729640912        2.5478960085        2.5304296794
  N         8.7522735885        2.3700004998        1.0950336407
  H         9.1066641593        3.1865538658        0.5570036697
  H         7.7403248249        2.3093749459        0.8859904443
  H         9.2032396435        1.5182134011        0.7021185634
  H         8.2385062332        2.9689020629        3.0775930650
  H         9.8822531872        3.2545790714        2.5383027422
  H         9.3603633878        1.6093684361        2.9676972452
 Pb        -0.3985403107        5.0912443713       -0.0239235308
 Br         2.4234998997        5.2939257316        0.6026772448
 Br        -1.1428959102        7.6141005680       -1.2317086436
 Br        -1.9176976879        5.6510533331        2.2573476145
  C         0.8063966460        7.0133449326        2.6681816716
  N         0.7580611610        7.8719692132        1.4766062194
  H         0.8276455025        8.8761490417        1.7579871130
  H        -0.1245940580        7.7060043036        0.9558596302
  H         1.5314671505        7.6485071650        0.8308764288
  H         0.0423137961        7.4181972679        3.3285319042
  H         1.7806037078        7.0951273739        3.1288992009
  H         0.6546519053        5.9777582333        2.2854092929
 Pb         5.2600830512        5.1070266059       -0.1985532938
 Br         8.0888057261        4.9298635824       -0.8118307484
 Br         4.5218079780        7.6408558892        0.8419734352
 Br         6.6003664133        4.1752879552        2.0700308052
  C         7.3657658312        7.6882800737        2.5856194886
  N         7.5377249698        7.5769510153        1.1160537436
  H         7.3994981865        8.4870485592        0.6362958600
  H         6.8480487344        6.9087157941        0.7245963344
  H         8.4630438559        7.2069437372        0.8434002039
  H         6.6749192833        8.4911391613        2.7679173882
  H         8.3025125023        7.9391377645        3.0680050743
  H         6.9931761390        6.7509574429        2.9773984899
 Pb        -0.3689904983       -0.3494413572        4.3028413016
 Br         2.3704365700       -0.6205146778        3.5312555964
 Br         0.5919624874        2.2029504416        3.4971649721
 Br         1.2871048887        0.3406062657        6.5298377743
  C         3.0974100155        2.3702559694        7.4820402025
  N         3.1830610599        2.4777634612        6.0034450058
  H         3.9907832382        3.0580815687        5.7236840570
  H         2.3601478791        2.9583497848        5.6049745903
  H         3.3182551956        1.5633501019        5.5301158238
  H         2.0882683926        2.1477172840        7.8015088132
  H         3.4259444098        3.2949765997        7.9291660688
  H         3.7270433924        1.5527627563        7.7805715962
 Pb         5.1866258317       -0.1764912342        4.3469257943
 Br         8.0761024681        0.0121631115        5.0301385384
 Br         6.1441216144        2.3188613023        5.4554493312
 Br         4.1267123020       -0.9777979417        6.7838854943
  C         9.6337989613        2.8123250488        7.3096327186
  N        10.0666058776        1.9835493451        6.1992011136
  H         9.6334632643        2.2960766186        5.3062077074
  H         9.8526644127        0.9818319750        6.4267195412
  H        11.0870478231        2.0585486430        6.0849656453
  H         9.7894040978        3.8478492997        7.0095396749
  H        10.2315164724        2.4634042576        8.1731201711
  H         8.5787389528        2.6178584319        7.5015076112
 Pb        -0.2801708955        4.7837471293        4.4371424443
 Br         2.6095595720        4.7800691702        3.6452865951
 Br        -1.2514999427        7.3535482203        5.3272270829
 Br         0.9968433396        4.2840145094        6.8677916459
  C         1.8181436177        7.4957547541        7.4766014984
  N         1.7780253208        7.4952287065        5.9959687509
  H         0.9222095969        7.9673374421        5.6491907126
  H         1.7644123015        6.5475299895        5.5796972888
  H         2.5828712853        8.0200209880        5.6077217257
  H         1.5002029181        8.4573555639        7.8460022984
  H         2.8213192882        7.3063822177        7.8362295052
  H         1.1709967743        6.7214465264        7.8250242491
 Pb         5.4031236724        4.8742232064        4.4489635995
 Br         8.2338626180        4.6808944005        5.2932782910
 Br         4.4739823936        7.4277197494        3.3793918547
 Br         3.9543317204        5.7259599264        6.6866334520
  C         6.7580629205        7.0927034364        7.1454945790
  N         6.6683164550        7.6651621377        5.8034568834
  H         7.0279007196        8.6510576921        5.8252209414
  H         5.6888363969        7.6313196718        5.4560551153
  H         7.2318110923        7.1142818898        5.1314211120
  H         6.1389141495        7.6796103164        7.8274893608
  H         7.7954471822        7.1681757737        7.4718574803
  H         6.5083743065        6.0284418327        6.9864718471
      96
 i =      190, E =      -806.3201626210
 Pb        -0.2681676266        0.0187703919       -0.3826938558
 Br         2.5690924233        0.0525915046        0.5997684199
 Br         0.5376130897        2.5202805799        0.8595844396
 Br        -1.7725058145       -0.7245014329        1.9018351339
  C         3.9406647264        1.9502553559        2.7310434607
  N         3.9218870433        2.7645287589        1.5009622090
  H         4.0391608440        3.7681759963        1.7845928256
  H         2.9931996839        2.6963369871        1.0375750243
  H         4.6361798732        2.4239142909        0.8139860392
  H         2.9579096292        1.9894300359        3.1900160300
  H         4.6633715635        2.4247786448        3.4042248723
  H         4.1303205028        0.9187164714        2.3367840018
 Pb         5.4218090145       -0.0307202749       -0.1402395155
 Br         8.1737005495       -0.0976272230       -1.2291428685
 Br         6.0786170685        2.5280958770       -1.2132090692
 Br         6.7399074839        0.7520480056        2.1722846692
  C         9.0714647672        2.5449746207        2.5282645787
  N         8.7560857967        2.3710966662        1.0923932046
  H         9.1071465635        3.1860128168        0.5586627555
  H         7.7506644047        2.3100307313        0.8795378056
  H         9.2048758717        1.5267270386        0.6960312367
  H         8.2352322069        2.9658055317        3.0746684426
  H         9.8847776476        3.2503130503        2.5407476710
  H         9.3552872040        1.6023156919        2.9609221626
 Pb        -0.3982512495        5.0880514591       -0.0245953571
 Br         2.4250880964        5.2904322000        0.6012997556
 Br        -1.1424618174        7.6112099839       -1.2305736988
 Br        -1.9171471451        5.6474674615        2.2563614600
  C         0.8041648102        7.0092306374        2.6709864047
  N         0.7568773673        7.8707979431        1.4793773376
  H         0.8308696540        8.8747778699        1.7598968252
  H        -0.1262394150        7.7083503652        0.9583846229
  H         1.5273400169        7.6426768071        0.8320835217
  H         0.0383866173        7.4113232275        3.3300028714
  H         1.7778323783        7.0952536685        3.1325076415
  H         0.6568116772        5.9734989315        2.2815908671
 Pb         5.2610446445        5.1063061832       -0.2018350852
 Br         8.0926324009        4.9293293947       -0.8164966422
 Br         4.5222241534        7.6394128555        0.8401465391
 Br         6.6035440453        4.1745847991        2.0678560051
  C         7.3660846503        7.6853704941        2.5853694734
  N         7.5373345644        7.5725845505        1.1157000885
  H         7.4051945140        8.4810129699        0.6344631933
  H         6.8446983548        6.9077657498        0.7255163303
  H         8.4602030789        7.1953917057        0.8435449386
  H         6.6710204720        8.4847769576        2.7662073004
  H         8.3006383652        7.9417524951        3.0691628780
  H         6.9969873322        6.7479142862        2.9788773411
 Pb        -0.3704489297       -0.3509175151        4.3006249370
 Br         2.3724820070       -0.6205148632        3.5334580823
 Br         0.5903103177        2.2005388870        3.4931697562
 Br         1.2843371707        0.3384998883        6.5311871147
  C         3.0982586562        2.3628885643        7.4846788454
  N         3.1843056313        2.4694865540        6.0042404579
  H         3.9878578461        3.0566582450        5.7279622213
  H         2.3584688118        2.9482777859        5.6086147070
  H         3.3234098717        1.5558119482        5.5327754987
  H         2.0879344655        2.1361881366        7.8059689116
  H         3.4258652953        3.2871591554        7.9332317736
  H         3.7278328184        1.5459650561        7.7856051535
 Pb         5.1895263286       -0.1782224255        4.3471772448
 Br         8.0800124546        0.0130929337        5.0274986330
 Br         6.1460512772        2.3175495591        5.4556258491
 Br         4.1282386479       -0.9770889488        6.7830950574
  C         9.6429522320        2.8121692249        7.3099110670
  N        10.0737561067        1.9823156052        6.1970237162
  H         9.6361360487        2.2915866746        5.3057683388
  H         9.8626751922        0.9807417337        6.4257705352
  H        11.0925229989        2.0595583525        6.0800099409
  H         9.7948431437        3.8480089597        7.0082624784
  H        10.2470262052        2.4645047510        8.1715569695
  H         8.5915615762        2.6132919941        7.5099597234
 Pb        -0.2783703959        4.7815212859        4.4341110709
 Br         2.6106234691        4.7785042739        3.6482673001
 Br        -1.2523012374        7.3504313390        5.3284226279
 Br         0.9996687947        4.2824434370        6.8663928786
  C         1.8193864411        7.4953274052        7.4791292827
  N         1.7774894010        7.4918680439        5.9990162355
  H         0.9194798628        7.9592363869        5.6503864961
  H         1.7630209954        6.5428657092        5.5875648413
  H         2.5794039974        8.0184501970        5.6075590539
  H         1.4973264924        8.4537643616        7.8520811437
  H         2.8220231004        7.3100461965        7.8370023667
  H         1.1785914524        6.7175804399        7.8283687989
 Pb         5.4043935018        4.8720028005        4.4495831850
 Br         8.2382740486        4.6796565983        5.2887056114
 Br         4.4754249529        7.4253376742        3.3794818044
 Br         3.9544026970        5.7255804367        6.6863770874
  C         6.7557366842        7.0906326278        7.1439531445
  N         6.6691696091        7.6617129362        5.8009651040
  H         7.0268935488        8.6494883029        5.8255414642
  H         5.6917888138        7.6257444168        5.4498203961
  H         7.2365702711        7.1105540979        5.1318829362
  H         6.1322945223        7.6769528358        7.8215670593
  H         7.7926367941        7.1720585426        7.4734824725
  H         6.5100594125        6.0254262305        6.9851693811
      96
 i =      191, E =      -806.3185096509
 Pb        -0.2632119349        0.0178307923       -0.3843143959
 Br         2.5731672766        0.0530668993        0.6010647228
 Br         0.5408572673        2.5208116583        0.8558307710
 Br        -1.7755920180       -0.7162780616        1.8989043395
  C         3.9418860967        1.9520471540        2.7307211231
  N         3.9205825153        2.7665384047        1.5005878287
  H         4.0387465299        3.7696107278        1.7830671760
  H         2.9886863263        2.6975098620        1.0410946424
  H         4.6327629878        2.4242300670        0.8099961741
  H         2.9596969939        1.9880208023        3.1904128631
  H         4.6626569778        2.4287649353        3.4033048687
  H         4.1341871549        0.9208107664        2.3356896642
 Pb         5.4244584383       -0.0283004625       -0.1410424067
 Br         8.1780900215       -0.0904518635       -1.2254273410
 Br         6.0759610634        2.5302509931       -1.2177529159
 Br         6.7379220018        0.7524933835        2.1714858812
  C         9.0755530859        2.5492578732        2.5241031612
  N         8.7594409044        2.3746967437        1.0902390482
  H         9.0715530630        3.2108259462        0.5581498714
  H         7.7506399186        2.2588332669        0.8780273861
  H         9.2466578064        1.5486132844        0.6901521198
  H         8.2428786199        2.9775281112        3.0687265209
  H         9.8973072528        3.2441870524        2.5348881689
  H         9.3512687097        1.6032711095        2.9570901305
 Pb        -0.3974029520        5.0882750855       -0.0208760139
 Br         2.4252261666        5.2973343492        0.6038666863
 Br        -1.1432738521        7.6111280710       -1.2267181247
 Br        -1.9227861519        5.6459658676        2.2563150883
  C         0.7907272067        7.0120226232        2.6720060450
  N         0.7559309216        7.8728206917        1.4780751838
  H         0.8263100313        8.8779536322        1.7592643651
  H        -0.1206883118        7.7104741027        0.9436999061
  H         1.5363143918        7.6461279764        0.8409827624
  H         0.0127661412        7.4087744825        3.3191909822
  H         1.7590793594        7.1058651098        3.1444077306
  H         0.6555684800        5.9739811526        2.2773257958
 Pb         5.2585635190        5.1094869471       -0.2041124855
 Br         8.0949740705        4.9271523837       -0.8175341475
 Br         4.5214129968        7.6433224797        0.8427760546
 Br         6.6022826435        4.1719391721        2.0615646642
  C         7.3649671887        7.6869348562        2.5857506126
  N         7.5360347056        7.5710565351        1.1160654663
  H         7.3994043293        8.4762225487        0.6328553150
  H         6.8487814185        6.9021121431        0.7268736076
  H         8.4618944439        7.2017876658        0.8457505751
  H         6.6658124827        8.4839560274        2.7635925793
  H         8.2987525862        7.9508032368        3.0703836389
  H         6.9982060642        6.7491562351        2.9785105242
 Pb        -0.3705304841       -0.3489681410        4.2968865260
 Br         2.3742242288       -0.6223895549        3.5303593586
 Br         0.5942383393        2.2020333255        3.4893194872
 Br         1.2885251206        0.3369012251        6.5257801936
  C         3.0985150092        2.3617400314        7.4870057974
  N         3.1925791499        2.4712381820        6.0066300814
  H         3.9969520076        3.0607940190        5.7368779931
  H         2.3677707986        2.9510541945        5.6083134007
  H         3.3338571646        1.5593436953        5.5363165045
  H         2.0861900955        2.1318398502        7.8033530637
  H         3.4208722246        3.2858689988        7.9402690078
  H         3.7263774133        1.5448999050        7.7907769762
 Pb         5.1915910220       -0.1804109741        4.3465096958
 Br         8.0834726487        0.0167274230        5.0275149193
 Br         6.1498770262        2.3177383181        5.4479051548
 Br         4.1310105650       -0.9791037138        6.7811484213
  C         9.6443500142        2.8156070710        7.3039304075
  N        10.0799463630        1.9839718475        6.1933091691
  H         9.6480274770        2.2896337798        5.2981176403
  H         9.8722838655        0.9818349478        6.4206987993
  H        11.1012528101        2.0640705497        6.0838991802
  H         9.7972448584        3.8511108198        7.0022847387
  H        10.2419160038        2.4648421987        8.1695181925
  H         8.5909782541        2.6172197875        7.5018900162
 Pb        -0.2756587975        4.7839140556        4.4285055049
 Br         2.6127661820        4.7822389680        3.6469991881
 Br        -1.2524697681        7.3528563102        5.3300987884
 Br         1.0027963897        4.2831250727        6.8638727370
  C         1.8154640463        7.4984077781        7.4785886931
  N         1.7756181455        7.4914884582        5.9988557854
  H         0.9197208991        7.9619136477        5.6467692379
  H         1.7577861049        6.5410344586        5.5921765352
  H         2.5785630757        8.0158584737        5.6055798477
  H         1.4992672179        8.4586159163        7.8527558097
  H         2.8178006236        7.3014133861        7.8377406889
  H         1.1666228107        6.7235025268        7.8256725812
 Pb         5.4057479240        4.8728570781        4.4447450996
 Br         8.2425178034        4.6804071790        5.2814386332
 Br         4.4744693405        7.4250038279        3.3794422939
 Br         3.9545980462        5.7295055028        6.6809620411
  C         6.7565969603        7.0909354157        7.1402092145
  N         6.6717873880        7.6578984681        5.7955875571
  H         7.0385845173        8.6437637923        5.8169533934
  H         5.6949593429        7.6278809274        5.4429369353
  H         7.2378318257        7.0982330814        5.1318488950
  H         6.1327384244        7.6783691171        7.8150220954
  H         7.7941762944        7.1784814971        7.4702393006
  H         6.5126454839        6.0258284231        6.9842123534
      96
 i =      192, E =      -806.3186760303
 Pb        -0.2629281669        0.0185975281       -0.3820996918
 Br         2.5735161030        0.0543826510        0.6007054610
 Br         0.5406132866        2.5212398388        0.8575112688
 Br        -1.7748313547       -0.7167206306        1.8983491818
  C         3.9432056360        1.9515767678        2.7338822880
  N         3.9263110707        2.7645966154        1.5023345674
  H         4.0422838606        3.7670305013        1.7844888168
  H         2.9968690211        2.6924020494        1.0383922704
  H         4.6420680066        2.4212627150        0.8136419650
  H         2.9577521717        1.9882559858        3.1899052096
  H         4.6609060846        2.4310295478        3.4084806848
  H         4.1356771726        0.9193656267        2.3407369790
 Pb         5.4250612191       -0.0298942261       -0.1393297904
 Br         8.1793136151       -0.0919239681       -1.2217816278
 Br         6.0746789857        2.5286525820       -1.2187576838
 Br         6.7382067757        0.7566233450        2.1723505058
  C         9.0770715856        2.5443625152        2.5229648695
  N         8.7615863091        2.3760717922        1.0881984306
  H         9.0635948940        3.2159838723        0.5596992825
  H         7.7560888356        2.2477901825        0.8773699003
  H         9.2567883063        1.5571338932        0.6847330465
  H         8.2451625995        2.9726228308        3.0681386378
  H         9.9000339264        3.2364173293        2.5383094299
  H         9.3510541510        1.5963889002        2.9535340798
 Pb        -0.3949280142        5.0876387395       -0.0213470168
 Br         2.4268560808        5.2969784639        0.6073893145
 Br        -1.1414678714        7.6096637719       -1.2272303368
 Br        -1.9229001847        5.6453054169        2.2565384692
  C         0.7893202528        7.0099398411        2.6700495236
  N         0.7588609667        7.8704749172        1.4764040307
  H         0.8291395194        8.8751845329        1.7596194362
  H        -0.1165636567        7.7120587326        0.9396928706
  H         1.5411281681        7.6450251803        0.8423463226
  H         0.0122908436        7.4067467169        3.3169175442
  H         1.7572205424        7.1043421510        3.1404515176
  H         0.6554995490        5.9713448005        2.2803801726
 Pb         5.2595670212        5.1079451959       -0.2034802104
 Br         8.0992237618        4.9264760737       -0.8161088017
 Br         4.5207152802        7.6410945117        0.8479241961
 Br         6.6023887202        4.1696593612        2.0616936081
  C         7.3654016654        7.6835387513        2.5855015058
  N         7.5375037374        7.5701192273        1.1159868908
  H         7.4004837210        8.4761996759        0.6310423296
  H         6.8491351790        6.9003784682        0.7256395790
  H         8.4645881545        7.2006619407        0.8465040581
  H         6.6667109448        8.4805250008        2.7642082346
  H         8.3007383898        7.9478964196        3.0700143070
  H         6.9981241241        6.7449871947        2.9780128900
 Pb        -0.3697745482       -0.3505684724        4.2948467707
 Br         2.3755161793       -0.6245402125        3.5329404313
 Br         0.5958990655        2.2001875642        3.4884344252
 Br         1.2861501088        0.3389551992        6.5254152732
  C         3.0970478460        2.3573638257        7.4895636653
  N         3.1918727069        2.4663496962        6.0083631061
  H         3.9950309031        3.0584131990        5.7364629850
  H         2.3659959578        2.9423726382        5.6086930233
  H         3.3349706018        1.5527845884        5.5397063045
  H         2.0858942823        2.1335089024        7.8048596297
  H         3.4174407120        3.2831727808        7.9422166508
  H         3.7245509342        1.5414589813        7.7944445290
 Pb         5.1932532155       -0.1812434703        4.3480368873
 Br         8.0862290123        0.0156943847        5.0304949704
 Br         6.1519262612        2.3165969809        5.4479565456
 Br         4.1341648664       -0.9825681406        6.7830917009
  C         9.6495967715        2.8167227812        7.3041514003
  N        10.0799129207        1.9844146562        6.1939882383
  H         9.6471997962        2.2875988711        5.2978793927
  H         9.8726865389        0.9811886283        6.4215615867
  H        11.1001730905        2.0625617056        6.0779071141
  H         9.8014824402        3.8515276451        6.9996768447
  H        10.2490203107        2.4683087572        8.1667062361
  H         8.5968043199        2.6186894445        7.5073066598
 Pb        -0.2729767770        4.7814064046        4.4296766033
 Br         2.6138046990        4.7801803996        3.6480141329
 Br        -1.2500141612        7.3490940819        5.3335782807
 Br         1.0049979484        4.2800543644        6.8656472489
  C         1.8187324715        7.4950025621        7.4837277529
  N         1.7741413842        7.4881816524        6.0040188181
  H         0.9176906037        7.9598438593        5.6537746635
  H         1.7556207579        6.5347441603        5.6000987373
  H         2.5745713241        8.0103420094        5.6057288802
  H         1.4993878161        8.4539300366        7.8598432519
  H         2.8203578184        7.3028644272        7.8426116210
  H         1.1733193724        6.7171732716        7.8296717696
 Pb         5.4058659187        4.8697563512        4.4456273912
 Br         8.2463794944        4.6759615003        5.2776934151
 Br         4.4734031940        7.4201823699        3.3819160496
 Br         3.9527851482        5.7257374061        6.6833608189
  C         6.7560992064        7.0875932420        7.1393342737
  N         6.6706796768        7.6526356791        5.7928090298
  H         7.0379435633        8.6380678591        5.8161667991
  H         5.6982492190        7.6174814746        5.4314265002
  H         7.2459664597        7.0961706135        5.1362376966
  H         6.1314768257        7.6740380265        7.8128987521
  H         7.7934051651        7.1804584691        7.4703292525
  H         6.5133499520        6.0224586379        6.9851664209
      96
 i =      193, E =      -806.3194634055
 Pb        -0.2616010732        0.0193015365       -0.3832076405
 Br         2.5746706547        0.0521865633        0.5996250691
 Br         0.5428207601        2.5217119217        0.8542524237
 Br        -1.7788368850       -0.7128320555        1.8951877026
  C         3.9429036994        1.9518868829        2.7353045305
  N         3.9320210947        2.7609697730        1.5004476672
  H         4.0424879820        3.7640920400        1.7835880211
  H         3.0079718014        2.6849213970        1.0288935474
  H         4.6565347236        2.4219050237        0.8195795651
  H         2.9552781629        1.9909940837        3.1876775907
  H         4.6586891620        2.4325421996        3.4111508536
  H         4.1354476774        0.9186347399        2.3447945294
 Pb         5.4267998124       -0.0326442609       -0.1381854661
 Br         8.1804306626       -0.0938001307       -1.2199966720
 Br         6.0747443195        2.5270973922       -1.2205435526
 Br         6.7376156209        0.7575860482        2.1740199136
  C         9.0766397742        2.5427953273        2.5206654223
  N         8.7628378527        2.3795008454        1.0849199268
  H         9.0425915417        3.2303525625        0.5610377266
  H         7.7616936978        2.2231633440        0.8762285467
  H         9.2781905329        1.5743601860        0.6749076225
  H         8.2473893851        2.9759350205        3.0659096221
  H         9.9048122173        3.2293511866        2.5374932561
  H         9.3467839519        1.5934563226        2.9502379905
 Pb        -0.3923686994        5.0891787482       -0.0207260533
 Br         2.4281374014        5.2988032833        0.6118430039
 Br        -1.1434257541        7.6106400736       -1.2245043140
 Br        -1.9267884901        5.6426201490        2.2551840661
  C         0.7820318994        7.0151029491        2.6703484911
  N         0.7556460621        7.8730146922        1.4765421028
  H         0.8244130495        8.8780350054        1.7579212476
  H        -0.1163682680        7.7127834926        0.9369329957
  H         1.5409586872        7.6482844813        0.8458179021
  H        -0.0030076203        7.4088505685        3.3095391740
  H         1.7447069656        7.1153438122        3.1474865091
  H         0.6548039545        5.9753547984        2.2827344779
 Pb         5.2602049401        5.1067702095       -0.2038215424
 Br         8.1011403622        4.9264105234       -0.8168141798
 Br         4.5209278206        7.6391950258        0.8502654608
 Br         6.6040997836        4.1690981633        2.0603511440
  C         7.3640362304        7.6832091173        2.5837474620
  N         7.5374496398        7.5677944780        1.1140096919
  H         7.3979953756        8.4734921537        0.6271630641
  H         6.8489679482        6.8961914552        0.7245714787
  H         8.4648604938        7.1994652333        0.8462385242
  H         6.6642161563        8.4792824554        2.7622600014
  H         8.3000217595        7.9495943143        3.0666663090
  H         6.9998472568        6.7436095852        2.9770572663
 Pb        -0.3700439491       -0.3505410770        4.2909944362
 Br         2.3754617908       -0.6243244645        3.5313283568
 Br         0.5961142940        2.2002154948        3.4840335949
 Br         1.2885757258        0.3361615812        6.5210240876
  C         3.0974145384        2.3577027827        7.4912630615
  N         3.1934724930        2.4676406214        6.0107086228
  H         3.9951455729        3.0632938919        5.7388537282
  H         2.3665294072        2.9397059095        5.6110119550
  H         3.3394545455        1.5543229339        5.5414854565
  H         2.0853610306        2.1364013912        7.8039038674
  H         3.4158485091        3.2847520269        7.9430202548
  H         3.7247369814        1.5421679326        7.7970513206
 Pb         5.1935408780       -0.1814482847        4.3498826221
 Br         8.0868461343        0.0135108352        5.0312992800
 Br         6.1528299232        2.3170495621        5.4460935279
 Br         4.1373193192       -0.9866893644        6.7833846381
  C         9.6516600632        2.8170494400        7.3008980810
  N        10.0839938216        1.9836189407        6.1921656690
  H         9.6483024537        2.2837277682        5.2961983274
  H         9.8799566031        0.9796884520        6.4210925171
  H        11.1052196757        2.0659890887        6.0734729622
  H         9.8018794724        3.8520230704        6.9935205891
  H        10.2511681031        2.4707371756        8.1653191952
  H         8.5986515382        2.6185913491        7.5036249179
 Pb        -0.2713931833        4.7811800896        4.4274386900
 Br         2.6137333874        4.7809140774        3.6432273067
 Br        -1.2494200004        7.3488718930        5.3333784954
 Br         1.0070551856        4.2798424699        6.8635968025
  C         1.8177206877        7.4939680643        7.4843283286
  N         1.7725432374        7.4869475055        6.0042240720
  H         0.9145597160        7.9573463817        5.6582172327
  H         1.7539077051        6.5336631764        5.6029304784
  H         2.5717407052        8.0089874780        5.6029763009
  H         1.4980739715        8.4524646662        7.8599445581
  H         2.8179668413        7.3014253847        7.8435585219
  H         1.1726456982        6.7165900093        7.8298233616
 Pb         5.4054624805        4.8693340379        4.4431292540
 Br         8.2478519506        4.6739971691        5.2735002786
 Br         4.4707131615        7.4191007611        3.3832839457
 Br         3.9510411176        5.7248693136        6.6811131224
  C         6.7545588918        7.0888164433        7.1365376973
  N         6.6749884825        7.6513802395        5.7880203133
  H         7.0430231852        8.6349944661        5.8099756455
  H         5.7023076122        7.6145759694        5.4230459737
  H         7.2531325662        7.0928257680        5.1350036765
  H         6.1283408403        7.6745249271        7.8096301715
  H         7.7901158794        7.1848505239        7.4709610910
  H         6.5146380479        6.0228825530        6.9829072905
      96
 i =      194, E =      -806.3194205621
 Pb        -0.2607266388        0.0204694746       -0.3831889406
 Br         2.5772101890        0.0493747173        0.5978888103
 Br         0.5466424385        2.5212413479        0.8524131580
 Br        -1.7819880277       -0.7130135911        1.8936879989
  C         3.9402109425        1.9487926255        2.7389425471
  N         3.9428789385        2.7547794734        1.5001822772
  H         4.0451120756        3.7588757641        1.7836826345
  H         3.0263220622        2.6737381378        1.0175571597
  H         4.6783660843        2.4188559633        0.8305724052
  H         2.9492388211        1.9947572733        3.1848200547
  H         4.6520665815        2.4303716047        3.4191797986
  H         4.1307139432        0.9135871142        2.3545180075
 Pb         5.4303196416       -0.0341306892       -0.1393233182
 Br         8.1853118473       -0.0929147072       -1.2203014748
 Br         6.0769996725        2.5260763837       -1.2242117827
 Br         6.7338541111        0.7584070033        2.1769352096
  C         9.0768642284        2.5367743587        2.5181396099
  N         8.7662793429        2.3820652477        1.0805124572
  H         9.0083205058        3.2500809751        0.5654878926
  H         7.7731013489        2.1779385070        0.8727146877
  H         9.3166469154        1.6021446931        0.6613797146
  H         8.2503119537        2.9700430043        3.0634519079
  H         9.9070137160        3.2186005205        2.5427591560
  H         9.3424624974        1.5849360987        2.9440169967
 Pb        -0.3902857713        5.0886574485       -0.0187866128
 Br         2.4296462038        5.2951223684        0.6136498731
 Br        -1.1480281976        7.6085095053       -1.2210149343
 Br        -1.9261408974        5.6368830505        2.2560641007
  C         0.7738749000        7.0149848415        2.6706240160
  N         0.7597237715        7.8708636476        1.4766293042
  H         0.8246059771        8.8756431431        1.7602443034
  H        -0.1069978466        7.7096416224        0.9284567513
  H         1.5530389445        7.6487032781        0.8552533859
  H        -0.0232132480        7.4035112247        3.2983854632
  H         1.7276895458        7.1214679541        3.1634461036
  H         0.6561759665        5.9731585356        2.2842551116
 Pb         5.2618360521        5.1044029212       -0.2030489643
 Br         8.1040860316        4.9280126073       -0.8137206183
 Br         4.5220638289        7.6344318953        0.8528245919
 Br         6.6068502125        4.1664776983        2.0606778856
  C         7.3623349532        7.6793452908        2.5822358296
  N         7.5395200093        7.5652153587        1.1130401495
  H         7.4016119495        8.4714225597        0.6270474350
  H         6.8494355260        6.8971765081        0.7225850529
  H         8.4640717914        7.1924085963        0.8465534361
  H         6.6576688040        8.4712355195        2.7596363798
  H         8.2968195417        7.9496975645        3.0648128164
  H         7.0042133299        6.7369444295        2.9742698516
 Pb        -0.3694823135       -0.3498470715        4.2901997893
 Br         2.3768276201       -0.6226760061        3.5350960301
 Br         0.5943966490        2.2004998151        3.4804142313
 Br         1.2864402745        0.3349325748        6.5212484124
  C         3.0988476484        2.3558281298        7.4954810598
  N         3.1968977977        2.4619207348        6.0148670948
  H         3.9899274416        3.0698726195        5.7430550541
  H         2.3621402863        2.9211011086        5.6149041375
  H         3.3565536141        1.5495455251        5.5473137153
  H         2.0842296045        2.1356576546        7.8034782880
  H         3.4153522352        3.2839662548        7.9455920074
  H         3.7229560891        1.5401092939        7.8057110704
 Pb         5.1961766369       -0.1829704429        4.3556655846
 Br         8.0907210106        0.0096137913        5.0303872595
 Br         6.1571589678        2.3151066673        5.4477401113
 Br         4.1415792207       -0.9933564095        6.7868972793
  C         9.6582777168        2.8195406742        7.2994237948
  N        10.0876282950        1.9841151374        6.1921193085
  H         9.6437809468        2.2778370083        5.2988644644
  H         9.8886021114        0.9795242266        6.4249202072
  H        11.1063049794        2.0725518348        6.0633193514
  H         9.8072056610        3.8537717483        6.9906725676
  H        10.2584989707        2.4752324553        8.1629759145
  H         8.6044469275        2.6212453875        7.5019068063
 Pb        -0.2694853280        4.7803045895        4.4284815254
 Br         2.6140631820        4.7778790004        3.6452457127
 Br        -1.2477921254        7.3457867331        5.3384864858
 Br         1.0071047496        4.2778314659        6.8656213101
  C         1.8172971436        7.4915719004        7.4902136423
  N         1.7699417226        7.4831861083        6.0096368081
  H         0.9122310644        7.9544445759        5.6675341606
  H         1.7515460309        6.5295176423        5.6103503399
  H         2.5709880678        8.0027581617        5.6054058968
  H         1.4981207687        8.4511766652        7.8648695337
  H         2.8188344993        7.2931518750        7.8486649291
  H         1.1695949418        6.7148050586        7.8372894117
 Pb         5.4070976140        4.8647249249        4.4418641075
 Br         8.2517384835        4.6720488273        5.2675222722
 Br         4.4678456343        7.4136463788        3.3870835214
 Br         3.9549916171        5.7227589993        6.6817411766
  C         6.7561571900        7.0873387530        7.1364670370
  N         6.6846372206        7.6448665745        5.7846395966
  H         7.0541608991        8.6272961543        5.8027762068
  H         5.7142053400        7.6027836076        5.4102650024
  H         7.2695303657        7.0842718483        5.1382132963
  H         6.1249659634        7.6717408329        7.8069800331
  H         7.7879271715        7.1878525162        7.4776034558
  H         6.5217866571        6.0193870981        6.9828463879
      96
 i =      195, E =      -806.3210364339
 Pb        -0.2597488805        0.0215402531       -0.3844090742
 Br         2.5787705212        0.0470698613        0.5955365780
 Br         0.5509163051        2.5220674656        0.8505089182
 Br        -1.7825430493       -0.7100686628        1.8916050011
  C         3.9370537941        1.9492033757        2.7405882566
  N         3.9489511839        2.7529812394        1.4999724877
  H         4.0432021776        3.7585842477        1.7829389761
  H         3.0390706136        2.6639812397        1.0075579445
  H         4.6931114698        2.4198547690        0.8401915783
  H         2.9436990521        2.0008183048        3.1796330446
  H         4.6460135558        2.4305806141        3.4240744753
  H         4.1246790745        0.9123803272        2.3606732098
 Pb         5.4313886526       -0.0364314730       -0.1410398442
 Br         8.1868612644       -0.0925876480       -1.2210538954
 Br         6.0777312568        2.5246101519       -1.2247508841
 Br         6.7297002310        0.7573377204        2.1779904165
  C         9.0752232987        2.5321086115        2.5167498357
  N         8.7673263191        2.3836235671        1.0778499182
  H         8.9844737773        3.2622554285        0.5695418036
  H         7.7815626538        2.1528504549        0.8687595086
  H         9.3394522352        1.6222249287        0.6518325795
  H         8.2499977389        2.9690458165        3.0626131980
  H         9.9089843976        3.2106511133        2.5461105591
  H         9.3365469487        1.5782948468        2.9405012031
 Pb        -0.3906107739        5.0887957265       -0.0200429240
 Br         2.4290213356        5.2929027192        0.6158047829
 Br        -1.1505414533        7.6094393690       -1.2195256954
 Br        -1.9289151693        5.6337530146        2.2551042596
  C         0.7662972482        7.0200973209        2.6731342868
  N         0.7586956155        7.8740672781        1.4776277258
  H         0.8236055726        8.8791696685        1.7593044615
  H        -0.1049351725        7.7111651079        0.9254539836
  H         1.5541600019        7.6506121216        0.8589402375
  H        -0.0416112612        7.4057922382        3.2890415648
  H         1.7134306214        7.1333889206        3.1784233678
  H         0.6561811422        5.9767979724        2.2854533301
 Pb         5.2622296188        5.1027246749       -0.2029568249
 Br         8.1027334233        4.9288216094       -0.8171465103
 Br         4.5236629006        7.6320041997        0.8515731841
 Br         6.6114762544        4.1675239509        2.0611947634
  C         7.3612891100        7.6812444233        2.5812200579
  N         7.5393961567        7.5646949066        1.1121538071
  H         7.4024807598        8.4711014750        0.6259530604
  H         6.8488798181        6.8963932789        0.7218664865
  H         8.4643910779        7.1900091300        0.8477378204
  H         6.6536305151        8.4715101516        2.7556535331
  H         8.2936450573        7.9539193477        3.0641432814
  H         7.0053687363        6.7383555332        2.9741165305
 Pb        -0.3709470059       -0.3503328124        4.2891289813
 Br         2.3753126556       -0.6206979297        3.5358975505
 Br         0.5918642253        2.2005112584        3.4792190287
 Br         1.2893710806        0.3317808875        6.5191984906
  C         3.0984110498        2.3557859685        7.4933753876
  N         3.1963996953        2.4650743982        6.0133902473
  H         3.9848895176        3.0791345902        5.7422278007
  H         2.3586200910        2.9149612395        5.6120348557
  H         3.3636088287        1.5526969017        5.5465988139
  H         2.0839328641        2.1331555052        7.8003135131
  H         3.4140747378        3.2827649270        7.9445136210
  H         3.7237636447        1.5392012985        7.8041259391
 Pb         5.1948233100       -0.1843810773        4.3577339333
 Br         8.0887758893        0.0072708614        5.0303609799
 Br         6.1571914386        2.3141550131        5.4472385487
 Br         4.1416578824       -0.9974282102        6.7863747666
  C         9.6597256444        2.8192494074        7.2988269801
  N        10.0895342588        1.9823893000        6.1912524704
  H         9.6418787022        2.2726211436        5.2980349496
  H         9.8940498552        0.9777145694        6.4264675198
  H        11.1084283847        2.0747685691        6.0587935107
  H         9.8037628420        3.8541837632        6.9898982631
  H        10.2642038135        2.4793307074        8.1611889746
  H         8.6075365457        2.6159745112        7.5011630770
 Pb        -0.2691141641        4.7808398287        4.4273940083
 Br         2.6133231870        4.7805626447        3.6427543789
 Br        -1.2478803837        7.3455246470        5.3363585235
 Br         1.0075675771        4.2784086104        6.8636459812
  C         1.8166381292        7.4915408749        7.4907913629
  N         1.7677593783        7.4845776112        6.0104324190
  H         0.9087588832        7.9534865237        5.6708670840
  H         1.7530875927        6.5305577824        5.6114700014
  H         2.5693775650        8.0029974984        5.6066214901
  H         1.4953988650        8.4505135591        7.8658596503
  H         2.8180512111        7.2962341571        7.8493033915
  H         1.1730426667        6.7132266646        7.8384916163
 Pb         5.4062764206        4.8636834116        4.4405367861
 Br         8.2509746632        4.6715414260        5.2675004001
 Br         4.4660850828        7.4137588114        3.3876421097
 Br         3.9545520303        5.7196764312        6.6808243215
  C         6.7530331288        7.0863959083        7.1344036696
  N         6.6864619675        7.6415631778        5.7813339743
  H         7.0562934653        8.6232999356        5.7966970923
  H         5.7194572145        7.5944534330        5.3982922227
  H         7.2773422237        7.0789154812        5.1408037262
  H         6.1181728060        7.6711900098        7.8022981546
  H         7.7825514271        7.1886144657        7.4798956341
  H         6.5206107500        6.0169157334        6.9824660451
      96
 i =      196, E =      -806.3196636648
 Pb        -0.2581628340        0.0213727968       -0.3871236266
 Br         2.5808257138        0.0454001376        0.5951815745
 Br         0.5532904293        2.5227675731        0.8506172498
 Br        -1.7813770522       -0.7090984753        1.8896824303
  C         3.9313169095        1.9503804007        2.7429102604
  N         3.9497870308        2.7529059700        1.5020449583
  H         4.0392418303        3.7592074687        1.7833465730
  H         3.0471106536        2.6571389611        1.0002496054
  H         4.7012410701        2.4223257464        0.8518834932
  H         2.9357367621        2.0064008282        3.1759015892
  H         4.6378890557        2.4281893053        3.4306164890
  H         4.1134555644        0.9123552932        2.3654552078
 Pb         5.4320255705       -0.0374329807       -0.1445768718
 Br         8.1885917858       -0.0920385399       -1.2253152865
 Br         6.0788777395        2.5237492955       -1.2235996655
 Br         6.7234902242        0.7547497631        2.1783150585
  C         9.0724009698        2.5260319147        2.5159270212
  N         8.7658819856        2.3834437369        1.0763266766
  H         8.9539807410        3.2741209381        0.5759210335
  H         7.7895520579        2.1198587195        0.8645362160
  H         9.3638918590        1.6462609219        0.6442094710
  H         8.2477057033        2.9631742131        3.0633203248
  H         9.9078702233        3.2027612537        2.5493519200
  H         9.3304577038        1.5705667261        2.9366790340
 Pb        -0.3932519366        5.0880197647       -0.0217310332
 Br         2.4266712021        5.2876784890        0.6163064853
 Br        -1.1502576026        7.6099513609       -1.2210994877
 Br        -1.9334654886        5.6289465422        2.2551775878
  C         0.7566397208        7.0218671199        2.6748834961
  N         0.7618865612        7.8753856135        1.4778067889
  H         0.8256260940        8.8812942274        1.7586410919
  H        -0.0977538234        7.7108294047        0.9183448166
  H         1.5627920549        7.6499753364        0.8659099423
  H        -0.0627510306        7.4049477360        3.2763594185
  H         1.6957570394        7.1402106254        3.1955129282
  H         0.6547517798        5.9769656529        2.2869486547
 Pb         5.2613660585        5.1008641516       -0.2014649053
 Br         8.0986695748        4.9312542506       -0.8208221220
 Br         4.5233373910        7.6313494919        0.8493954009
 Br         6.6133531242        4.1689819385        2.0626570482
  C         7.3576042674        7.6845278827        2.5803838296
  N         7.5381778555        7.5662115957        1.1123966239
  H         7.4021156564        8.4730318364        0.6276254770
  H         6.8468061454        6.8986741812        0.7218309712
  H         8.4636560661        7.1916241879        0.8482123832
  H         6.6459699809        8.4723001780        2.7513209471
  H         8.2867918089        7.9631297507        3.0640335634
  H         7.0040959802        6.7405415612        2.9749412941
 Pb        -0.3727968066       -0.3516701509        4.2905848135
 Br         2.3740853390       -0.6209395990        3.5368258577
 Br         0.5895213898        2.1998336436        3.4811423929
 Br         1.2919886637        0.3299818109        6.5175998064
  C         3.0992601674        2.3550918415        7.4872357756
  N         3.1962337813        2.4647443352        6.0073718020
  H         3.9784559479        3.0854425081        5.7353648008
  H         2.3533046475        2.9045391006        5.6030060904
  H         3.3732129217        1.5530492492        5.5422604744
  H         2.0855440719        2.1274320111        7.7937242576
  H         3.4145200085        3.2812044031        7.9403315664
  H         3.7253979656        1.5374675562        7.7957577422
 Pb         5.1929285330       -0.1872390586        4.3599939284
 Br         8.0865773149        0.0071437173        5.0317212705
 Br         6.1565319740        2.3117316102        5.4488626292
 Br         4.1385399811       -0.9997009148        6.7858787686
  C         9.6618019770        2.8215453106        7.2988946398
  N        10.0902098142        1.9845908987        6.1908253385
  H         9.6369721453        2.2709766223        5.2996382930
  H         9.8977126234        0.9800973151        6.4287355968
  H        11.1077247148        2.0768975448        6.0531517843
  H         9.8004613658        3.8586022480        6.9911496127
  H        10.2696862016        2.4832008495        8.1605194979
  H         8.6124671595        2.6119135356        7.5036112386
 Pb        -0.2700533621        4.7813257629        4.4275486409
 Br         2.6121310364        4.7837551121        3.6415039542
 Br        -1.2493732813        7.3447652811        5.3333087313
 Br         1.0090492475        4.2800159796        6.8625576641
  C         1.8170459030        7.4917327887        7.4922449264
  N         1.7662779238        7.4852885539        6.0117445046
  H         0.9069620063        7.9529839853        5.6721834396
  H         1.7538818642        6.5318341995        5.6135796967
  H         2.5699197124        8.0024850649        5.6090455710
  H         1.4935252689        8.4488030589        7.8682565242
  H         2.8207372827        7.2996087970        7.8496405845
  H         1.1758589847        6.7115645768        7.8418247562
 Pb         5.4058371687        4.8616940678        4.4402071070
 Br         8.2482828865        4.6708594957        5.2699464275
 Br         4.4640213319        7.4136975881        3.3888022794
 Br         3.9531374347        5.7166813472        6.6807857688
  C         6.7473472298        7.0882387403        7.1313947990
  N         6.6878057817        7.6372774711        5.7757101829
  H         7.0565421636        8.6199651211        5.7880454774
  H         5.7239413805        7.5850916186        5.3834575336
  H         7.2868356985        7.0714795294        5.1442953651
  H         6.1076383741        7.6724851560        7.7956340840
  H         7.7745793193        7.1912790031        7.4809697631
  H         6.5169608781        6.0181404679        6.9832387760
      96
 i =      197, E =      -806.3195821187
 Pb        -0.2573017283        0.0198622120       -0.3899924489
 Br         2.5808289800        0.0481152213        0.5933497746
 Br         0.5523265454        2.5223348713        0.8533357122
 Br        -1.7763395152       -0.7108889562        1.8894839687
  C         3.9247095316        1.9483025538        2.7440525774
  N         3.9498235037        2.7526614752        1.5057551711
  H         4.0371288072        3.7586617069        1.7870293627
  H         3.0512879012        2.6536599224        0.9982133568
  H         4.7032961539        2.4204474971        0.8596837637
  H         2.9281984280        2.0068481725        3.1734167100
  H         4.6291254135        2.4233526912        3.4362079446
  H         4.1031987859        0.9092841518        2.3690526166
 Pb         5.4295263900       -0.0383713785       -0.1489556035
 Br         8.1868704277       -0.0945527874       -1.2282717644
 Br         6.0781168016        2.5226043143       -1.2221418892
 Br         6.7171416251        0.7501036825        2.1767903009
  C         9.0679344281        2.5188637772        2.5173349185
  N         8.7639385306        2.3803963826        1.0770464471
  H         8.9339877769        3.2760142766        0.5832327347
  H         7.7948663414        2.0996211494        0.8627793766
  H         9.3764229343        1.6615411517        0.6402976508
  H         8.2412352237        2.9496429182        3.0668976114
  H         9.9003338616        3.1996699664        2.5523212945
  H         9.3299434581        1.5633451382        2.9333661111
 Pb        -0.3982455599        5.0855959640       -0.0232577438
 Br         2.4231651211        5.2800560003        0.6158173487
 Br        -1.1465778844        7.6091232756       -1.2256947261
 Br        -1.9365459408        5.6239911398        2.2560559460
  C         0.7505838315        7.0205223687        2.6748402009
  N         0.7655691272        7.8734507065        1.4762433421
  H         0.8259853091        8.8795634398        1.7563654596
  H        -0.0909911567        7.7083177650        0.9106929282
  H         1.5710231665        7.6492446326        0.8705566251
  H        -0.0755058094        7.3998799773        3.2656740765
  H         1.6846734008        7.1406509690        3.2047441176
  H         0.6541019155        5.9746928810        2.2861398517
 Pb         5.2585059064        5.0984185576       -0.1998737255
 Br         8.0927905392        4.9327337127       -0.8246208224
 Br         4.5222739722        7.6313104013        0.8460678502
 Br         6.6126787146        4.1656984989        2.0641254308
  C         7.3539307152        7.6870968304        2.5796866065
  N         7.5364741882        7.5686647855        1.1127383838
  H         7.4062794849        8.4771681012        0.6301579696
  H         6.8454830023        6.9032313887        0.7181268206
  H         8.4640102195        7.1961885451        0.8488973068
  H         6.6410819827        8.4745907991        2.7468089693
  H         8.2813041778        7.9688998997        3.0649288071
  H         6.9982608481        6.7440290501        2.9734815827
 Pb        -0.3758040041       -0.3532001283        4.2947572684
 Br         2.3715915882       -0.6247083993        3.5373837922
 Br         0.5869794748        2.1988355142        3.4871272785
 Br         1.2939406174        0.3309350898        6.5179534947
  C         3.0981646592        2.3571296910        7.4807868798
  N         3.1907694471        2.4651233447        6.0009539055
  H         3.9678054157        3.0896759212        5.7247058072
  H         2.3443414807        2.8947525765        5.5925938409
  H         3.3761319759        1.5548231401        5.5370755815
  H         2.0872483651        2.1259705380        7.7906531314
  H         3.4151101059        3.2823310792        7.9336320452
  H         3.7277255955        1.5393721051        7.7850302231
 Pb         5.1892750448       -0.1907372581        4.3604165339
 Br         8.0823654649        0.0081224935        5.0339309660
 Br         6.1519581871        2.3086683653        5.4507532074
 Br         4.1346719333       -0.9988558682        6.7849884229
  C         9.6616182158        2.8238644788        7.3018359298
  N        10.0851158914        1.9852950632        6.1923764457
  H         9.6286184016        2.2707103002        5.3032278877
  H         9.8939590132        0.9815424908        6.4325648542
  H        11.1017998413        2.0760249398        6.0507637497
  H         9.7939616632        3.8608508742        6.9929880677
  H        10.2740669312        2.4884670902        8.1612814153
  H         8.6142548460        2.6104747216        7.5126834360
 Pb        -0.2735955727        4.7807945175        4.4291509106
 Br         2.6087356537        4.7870345681        3.6411154115
 Br        -1.2516356969        7.3434935295        5.3308020624
 Br         1.0092797043        4.2810195897        6.8632230673
  C         1.8184670014        7.4908574124        7.4931590888
  N         1.7665182386        7.4861002069        6.0124342822
  H         0.9069734015        7.9541474600        5.6707322341
  H         1.7557882764        6.5332286537        5.6122088184
  H         2.5708640657        8.0037065798        5.6116402163
  H         1.4930499451        8.4471540958        7.8697188228
  H         2.8243402249        7.3055359786        7.8494473367
  H         1.1800553038        6.7089583211        7.8440239356
 Pb         5.4025765378        4.8589475109        4.4409204509
 Br         8.2422168055        4.6687030629        5.2744517681
 Br         4.4617353231        7.4122454987        3.3883174405
 Br         3.9521110147        5.7123927920        6.6821726033
  C         6.7412335177        7.0877402961        7.1289660280
  N         6.6871145575        7.6315538402        5.7712385460
  H         7.0509193574        8.6160136768        5.7845717716
  H         5.7266299647        7.5752853064        5.3703823188
  H         7.2950537192        7.0680301528        5.1480354899
  H         6.0987620608        7.6728933256        7.7892101557
  H         7.7681050567        7.1906555096        7.4794920854
  H         6.5084184661        6.0185922752        6.9835438034
      96
 i =      198, E =      -806.3194812288
 Pb        -0.2545642955        0.0168930814       -0.3961836030
 Br         2.5811835875        0.0519804608        0.5928412948
 Br         0.5529956837        2.5213257766        0.8522361756
 Br        -1.7737012553       -0.7095170596        1.8853716334
  C         3.9187476985        1.9480772783        2.7459249133
  N         3.9454211967        2.7536718111        1.5105006531
  H         4.0348069733        3.7585491959        1.7917854614
  H         3.0493227441        2.6543209080        0.9998186552
  H         4.6994153638        2.4217889684        0.8648591757
  H         2.9210852644        2.0052692605        3.1733346248
  H         4.6227375624        2.4213636953        3.4401781237
  H         4.0978152655        0.9090527902        2.3704899951
 Pb         5.4277263907       -0.0367861547       -0.1513677335
 Br         8.1853654745       -0.0932605462       -1.2294420453
 Br         6.0732751360        2.5247461928       -1.2211410220
 Br         6.7113961019        0.7454170695        2.1772708553
  C         9.0633636508        2.5147144879        2.5163974321
  N         8.7604211967        2.3792769778        1.0770619382
  H         8.8737744677        3.3011576247        0.5944584377
  H         7.8014877775        2.0313650216        0.8598936649
  H         9.4254808837        1.6995624525        0.6294593707
  H         8.2369028863        2.9487245965        3.0674770908
  H         9.8984244500        3.1939644769        2.5489714679
  H         9.3227013809        1.5564254445        2.9316038954
 Pb        -0.4041980955        5.0832438780       -0.0230645891
 Br         2.4177733855        5.2773893267        0.6165992473
 Br        -1.1442085734        7.6098012960       -1.2285464595
 Br        -1.9504188300        5.6192503741        2.2554989553
  C         0.7306552313        7.0221337735        2.6745656512
  N         0.7692305620        7.8744434812        1.4736970928
  H         0.8201510433        8.8815175853        1.7535990549
  H        -0.0759361673        7.7040474983        0.8896343165
  H         1.5894096474        7.6531062970        0.8855235301
  H        -0.1126085371        7.3974649856        3.2434854510
  H         1.6520591449        7.1475259775        3.2257709523
  H         0.6455553705        5.9753225426        2.2829535313
 Pb         5.2532192285        5.1005028532       -0.1984034322
 Br         8.0858881833        4.9346378072       -0.8289857460
 Br         4.5217201601        7.6366062663        0.8449781767
 Br         6.6063574411        4.1593999012        2.0609991974
  C         7.3484191160        7.6936360388        2.5771682088
  N         7.5347685641        7.5736712840        1.1113093921
  H         7.4021249816        8.4822018390        0.6284918977
  H         6.8479622844        6.9045150966        0.7147227143
  H         8.4660226408        7.2090397871        0.8479796839
  H         6.6335549111        8.4794629911        2.7406790695
  H         8.2740202083        7.9817506799        3.0642158471
  H         6.9913838589        6.7515170622        2.9738732025
 Pb        -0.3773895053       -0.3545470093        4.2958363942
 Br         2.3697072280       -0.6289611431        3.5355796904
 Br         0.5843854435        2.1979315131        3.4886038246
 Br         1.3016260148        0.3321441082        6.5116966681
  C         3.0960133169        2.3603412589        7.4761215714
  N         3.1876097199        2.4694563111        5.9961965736
  H         3.9591667368        3.0988119767        5.7197627757
  H         2.3385845123        2.8912677938        5.5829762225
  H         3.3815605339        1.5608089889        5.5319139369
  H         2.0877821869        2.1252086120        7.7883151133
  H         3.4115197800        3.2860161935        7.9311238421
  H         3.7279897226        1.5434834663        7.7768291137
 Pb         5.1848367539       -0.1943824141        4.3627458083
 Br         8.0793514101        0.0128080389        5.0385326426
 Br         6.1471495120        2.3088262384        5.4492023391
 Br         4.1297167227       -0.9995272960        6.7845030148
  C         9.6594247985        2.8283959142        7.3011740721
  N        10.0818087333        1.9887775247        6.1920248258
  H         9.6260584060        2.2712038871        5.3013929084
  H         9.8924150737        0.9860150181        6.4349368101
  H        11.0974795586        2.0772110201        6.0494245032
  H         9.7863659614        3.8651123689        6.9904262041
  H        10.2733066377        2.4973629490        8.1608423057
  H         8.6133923990        2.6115383384        7.5160751441
 Pb        -0.2762906397        4.7815610964        4.4249281808
 Br         2.6059495927        4.7935455631        3.6367052675
 Br        -1.2500781751        7.3446556864        5.3267438064
 Br         1.0077088636        4.2853047162        6.8602326427
  C         1.8183576854        7.4911091975        7.4918921359
  N         1.7667746668        7.4879184818        6.0108653937
  H         0.9086632537        7.9582183521        5.6644823607
  H         1.7527328203        6.5339324830        5.6104537661
  H         2.5722464598        8.0026979767        5.6115094467
  H         1.4948423921        8.4474472188        7.8687891368
  H         2.8236557227        7.3092118413        7.8477658497
  H         1.1802687414        6.7105866115        7.8436222215
 Pb         5.4006770764        4.8585533628        4.4367698511
 Br         8.2376281712        4.6661900679        5.2733289289
 Br         4.4569032112        7.4140606944        3.3876729757
 Br         3.9494347252        5.7174304924        6.6786889148
  C         6.7362348239        7.0930923547        7.1209423634
  N         6.6915782119        7.6264562640        5.7582367639
  H         7.0555605395        8.6120562293        5.7699930315
  H         5.7362936980        7.5673568332        5.3476464874
  H         7.3070024770        7.0593974563        5.1461020706
  H         6.0905410889        7.6820808274        7.7737029080
  H         7.7625453689        7.1970933153        7.4751733731
  H         6.4997463382        6.0252892241        6.9824863986
      96
 i =      199, E =      -806.3197289846
 Pb        -0.2559322675        0.0150099843       -0.3956864074
 Br         2.5784137038        0.0555364239        0.5933098053
 Br         0.5512550809        2.5189986170        0.8556394597
 Br        -1.7727568818       -0.7138458846        1.8877334405
  C         3.9192680982        1.9468966286        2.7446947392
  N         3.9440229269        2.7516435425        1.5102220082
  H         4.0308817385        3.7558572845        1.7929552198
  H         3.0486054441        2.6510575782        0.9986335045
  H         4.6994758788        2.4242617601        0.8634693670
  H         2.9215686786        2.0030924444        3.1740917545
  H         4.6269499053        2.4183056261        3.4361479733
  H         4.0973495897        0.9082825231        2.3652684701
 Pb         5.4245469323       -0.0376239532       -0.1501547207
 Br         8.1814069625       -0.0978818420       -1.2280618580
 Br         6.0742468480        2.5239880797       -1.2182201953
 Br         6.7118947452        0.7428076741        2.1752773039
  C         9.0613351716        2.5132391167        2.5199802295
  N         8.7573806836        2.3752736088        1.0808618194
  H         8.8977336433        3.2804797002        0.5968105564
  H         7.8001163355        2.0599713157        0.8615600800
  H         9.3949717898        1.6827310049        0.6400931560
  H         8.2303268684        2.9386848233        3.0708605691
  H         9.8879583830        3.1995871472        2.5535599014
  H         9.3276860973        1.5564365222        2.9361852019
 Pb        -0.4048247385        5.0813818002       -0.0239545807
 Br         2.4173218076        5.2737097580        0.6150004178
 Br        -1.1420739819        7.6085008526       -1.2319383226
 Br        -1.9492598636        5.6194820676        2.2557889084
  C         0.7361880869        7.0201020031        2.6731677977
  N         0.7687046266        7.8722576100        1.4733861503
  H         0.8204282508        8.8794650620        1.7521655036
  H        -0.0773138065        7.7002127826        0.8928132280
  H         1.5864977816        7.6491224019        0.8836239636
  H        -0.1006922107        7.3968054886        3.2484548661
  H         1.6596953856        7.1445131476        3.2169654816
  H         0.6469180754        5.9747920078        2.2847843727
 Pb         5.2518614406        5.1003399747       -0.1969995937
 Br         8.0849197367        4.9354873791       -0.8278522947
 Br         4.5173888874        7.6379727088        0.8445650069
 Br         6.6015879612        4.1603820251        2.0614206695
  C         7.3464320704        7.6924733883        2.5772429194
  N         7.5326718010        7.5742287953        1.1111752188
  H         7.4046314610        8.4844490243        0.6313349758
  H         6.8424062130        6.9113043459        0.7130746837
  H         8.4606921774        7.2060381454        0.8461113925
  H         6.6331304884        8.4789778619        2.7423022225
  H         8.2732001579        7.9798099012        3.0641326212
  H         6.9885765671        6.7511106501        2.9753754352
 Pb        -0.3776215600       -0.3564809987        4.2991585213
 Br         2.3681351585       -0.6315917277        3.5325665889
 Br         0.5832078505        2.1961343519        3.4920854464
 Br         1.3006623801        0.3327015206        6.5117724339
  C         3.1008944590        2.3586988464        7.4687857046
  N         3.1846643144        2.4679881887        5.9886400932
  H         3.9530378164        3.0972388444        5.7065267404
  H         2.3324381769        2.8880453424        5.5771352800
  H         3.3775490211        1.5596507471        5.5232205743
  H         2.0944974591        2.1229249247        7.7869120584
  H         3.4187955346        3.2847248481        7.9228831518
  H         3.7342534358        1.5426444908        7.7630695583
 Pb         5.1829883683       -0.1953471684        4.3598377174
 Br         8.0767378471        0.0115627243        5.0411562625
 Br         6.1445740669        2.3083450701        5.4498737735
 Br         4.1248971646       -0.9982646825        6.7823917844
  C         9.6598530972        2.8275088429        7.3025881494
  N        10.0777521322        1.9894543549        6.1918896297
  H         9.6196932728        2.2729990799        5.3027325618
  H         9.8884961803        0.9872652799        6.4360396510
  H        11.0935146767        2.0764900073        6.0469830328
  H         9.7859561266        3.8644447685        6.9899143469
  H        10.2746717132        2.4935257954        8.1612413578
  H         8.6138252359        2.6130319711        7.5219355498
 Pb        -0.2785301588        4.7795262546        4.4278614506
 Br         2.6034629190        4.7932617864        3.6343539812
 Br        -1.2505039009        7.3440933035        5.3265129011
 Br         1.0093094675        4.2852304984        6.8605940693
  C         1.8205125511        7.4915754508        7.4888279899
  N         1.7688545511        7.4870870170        6.0075735818
  H         0.9097802664        7.9551442706        5.6598898903
  H         1.7564564899        6.5335333182        5.6067278681
  H         2.5704861684        8.0073760787        5.6080713315
  H         1.4945302246        8.4473203610        7.8646891084
  H         2.8272797870        7.3131695124        7.8430210407
  H         1.1839089994        6.7094393962        7.8418898383
 Pb         5.3985074056        4.8577421220        4.4365668399
 Br         8.2342079312        4.6624821203        5.2771730558
 Br         4.4545816625        7.4130660289        3.3860409075
 Br         3.9439097504        5.7153207311        6.6784535182
  C         6.7306544779        7.0942449650        7.1191307260
  N         6.6846583979        7.6261597137        5.7556653149
  H         7.0445211201        8.6138381357        5.7709648400
  H         5.7277411724        7.5653600135        5.3491865519
  H         7.3003745352        7.0605492157        5.1423331850
  H         6.0881545927        7.6854125914        7.7720514214
  H         7.7579764258        7.1959229263        7.4716032277
  H         6.4916786270        6.0273478267        6.9823982708
      96
 i =      200, E =      -806.3198373206
 Pb        -0.2563112155        0.0156545554       -0.3942077279
 Br         2.5785785820        0.0554382655        0.5912275295
 Br         0.5524138495        2.5182029840        0.8567290476
 Br        -1.7737349400       -0.7131821251        1.8887647325
  C         3.9174204910        1.9432413860        2.7457574683
  N         3.9479934082        2.7505419741        1.5109589862
  H         4.0336239046        3.7549089489        1.7969153298
  H         3.0536321947        2.6516298473        0.9953568373
  H         4.7063704881        2.4220710366        0.8670789503
  H         2.9196812509        2.0013672931        3.1746656974
  H         4.6232219315        2.4161001097        3.4388397875
  H         4.0956127771        0.9053144255        2.3681710640
 Pb         5.4233803076       -0.0388103263       -0.1496757973
 Br         8.1809318789       -0.1000652997       -1.2260006414
 Br         6.0741973102        2.5227954410       -1.2202738873
 Br         6.7096220625        0.7447798078        2.1768865175
  C         9.0600396165        2.5114333063        2.5199157284
  N         8.7598049869        2.3762461916        1.0797668653
  H         8.8915290200        3.2823232456        0.5957629780
  H         7.8038496090        2.0527150340        0.8621617937
  H         9.4008671472        1.6885019623        0.6358038742
  H         8.2284510129        2.9301521267        3.0705341000
  H         9.8855210079        3.1985512040        2.5557606944
  H         9.3311766163        1.5558590313        2.9306171852
 Pb        -0.4044856911        5.0806140074       -0.0217660003
 Br         2.4185452189        5.2716372442        0.6151569390
 Br        -1.1429030728        7.6067045761       -1.2300787395
 Br        -1.9492342728        5.6152952951        2.2560979325
  C         0.7357661747        7.0202748204        2.6707002979
  N         0.7697523995        7.8706924170        1.4720925158
  H         0.8193387785        8.8770681377        1.7513516043
  H        -0.0745519189        7.6978850589        0.8902463231
  H         1.5887214846        7.6508933398        0.8843028355
  H        -0.1026608203        7.3922098863        3.2451929342
  H         1.6582893127        7.1467530362        3.2165509631
  H         0.6509470224        5.9755064309        2.2827553595
 Pb         5.2512563101        5.0984334527       -0.1988099546
 Br         8.0856575105        4.9351937498       -0.8279482092
 Br         4.5186997817        7.6351244827        0.8438452907
 Br         6.6057142512        4.1566065245        2.0611298831
  C         7.3463065330        7.6896507806        2.5765633591
  N         7.5337577862        7.5710349555        1.1099124638
  H         7.4053405756        8.4815289804        0.6289709960
  H         6.8440094129        6.9079114874        0.7104333796
  H         8.4631245735        7.2020212163        0.8475832207
  H         6.6327506618        8.4771143393        2.7398258957
  H         8.2733328122        7.9746101414        3.0640560724
  H         6.9875936803        6.7490905143        2.9715994715
 Pb        -0.3796220883       -0.3571495353        4.2996775002
 Br         2.3661974050       -0.6340739820        3.5314097866
 Br         0.5842042927        2.1946382224        3.4926856450
 Br         1.2980542339        0.3304699344        6.5133796548
  C         3.1000475017        2.3587995633        7.4716529751
  N         3.1817543841        2.4661335049        5.9912988680
  H         3.9502768424        3.0981888410        5.7066729089
  H         2.3274220330        2.8828264866        5.5834492628
  H         3.3764226337        1.5577649196        5.5266144302
  H         2.0933581125        2.1255663542        7.7906761236
  H         3.4191730036        3.2844317579        7.9223513305
  H         3.7351190084        1.5438134726        7.7666330097
 Pb         5.1825931281       -0.1956836215        4.3615107191
 Br         8.0757165450        0.0103937566        5.0420059010
 Br         6.1421483012        2.3073652348        5.4503254662
 Br         4.1301151837       -1.0007249184        6.7836990962
  C         9.6616071635        2.8259083384        7.3040756823
  N        10.0781891083        1.9874336233        6.1927980647
  H         9.6182295997        2.2721622450        5.3056535007
  H         9.8901749009        0.9838979019        6.4364848105
  H        11.0944675217        2.0771720575        6.0458505501
  H         9.7855675599        3.8614225649        6.9878658252
  H        10.2808395704        2.4935818366        8.1608780179
  H         8.6156668712        2.6121643605        7.5266085721
 Pb        -0.2787661089        4.7771951178        4.4277491436
 Br         2.6007121772        4.7932958324        3.6332031786
 Br        -1.2517066927        7.3406704694        5.3278998014
 Br         1.0107666913        4.2837968412        6.8619540617
  C         1.8206172767        7.4920182622        7.4908539570
  N         1.7691878632        7.4851991436        6.0095366095
  H         0.9099450202        7.9538177992        5.6641882515
  H         1.7550880199        6.5329658209        5.6086147016
  H         2.5701466315        8.0070367561        5.6080428129
  H         1.4925896891        8.4481737373        7.8657468029
  H         2.8282839718        7.3127398126        7.8443808033
  H         1.1854239753        6.7086580895        7.8445981936
 Pb         5.3944087953        4.8558443942        4.4368238555
 Br         8.2333407852        4.6569843761        5.2747493657
 Br         4.4540743038        7.4100825275        3.3872755147
 Br         3.9469545826        5.7113961653        6.6788974509
  C         6.7305471256        7.0901383379        7.1180290655
  N         6.6872431291        7.6212007341        5.7539104211
  H         7.0461904132        8.6086510115        5.7683867619
  H         5.7300644392        7.5604784597        5.3445594344
  H         7.3061299516        7.0587491571        5.1421311795
  H         6.0881051983        7.6821728560        7.7700278770
  H         7.7568036330        7.1921874992        7.4732507796
  H         6.4907430061        6.0233373214        6.9806442812
