 58
 i =     1087, time =      543.500, E =      -317.9507182697
  N        10.9844454401        6.5003558872        8.4707238819
  N        10.6258911795        5.1828762687        8.3686319121
  C         9.4613966951        4.7592694825        8.8343671400
  C         8.5894357150        5.6312175243        9.5243682443
  C         8.9767639279        6.9398771256        9.6265257390
  C        10.1749051200        7.3315260016        9.1131527687
  H         9.1298146309        3.7219170272        8.6746683690
  H         7.8208328614        5.2146523068       10.1656218600
  H         8.4149628280        7.5415594716       10.2907634837
  H        10.5164389681        8.3620093462        9.2197437654
  C         0.5079762945        0.7617387357        4.7049548024
  C         2.9951066119        0.7550608475        4.7255253475
  C         0.4953210469        3.5878127189        4.8206069773
  C         2.9655774493        3.5534742683        4.7862530935
  C         1.7379326352        2.8986730349        4.7519336658
  C         4.2325129933        2.8549167575        4.8495851042
  C         1.7278294972        1.4504973110        4.7582275242
  C         4.2316143788        1.3825154682        4.7983823247
  C         5.5119667567        0.7297173741        4.8335821294
  C         7.9242006408        0.7792269804        4.9426569296
  C         5.4574853231        3.5475833706        4.9240067383
  C         7.9077695121        3.6156907901        4.9620286576
  C         6.7222910276        2.9060293149        4.9015921914
  C         9.1657636218        2.8977619811        4.9868526392
  C         6.6722971673        1.4762687999        4.8601340141
  C         9.0918356185        1.4544629154        5.0393369967
  C         0.4842617558        5.0400774954        4.7773232258
  C         2.9906319364        5.0539937149        4.7851990545
  C         0.5032857130        7.9002653269        4.7084282116
  C         2.9303101711        7.8490296521        4.8270558794
  C         1.7233998330        7.1648922352        4.6791904929
  C         4.2342542679        7.1714905061        4.8467363317
  C         1.6848821822        5.7365858298        4.7443505331
  C         4.2333073538        5.7542597834        4.8563429252
  C         5.4734706923        5.0140882114        4.8761380496
  C         7.9264108246        5.0540417341        4.9744159333
  C         5.4606455300        7.8563358433        4.8687205134
  C         7.8928186265        7.8504230585        4.9438041673
  C         6.6763981746        7.1721906768        4.9652479890
  C         9.1508817324        7.1796776287        5.0705241658
  C         6.6740364120        5.7317543795        4.9267925672
  C         9.1388775760        5.7585573805        5.0547254648
  C        10.3854670106        0.7338979913        5.0435206899
  C        12.8423958145        0.7135480358        4.9303141793
  C        10.3786347464        3.5559378291        5.1323618690
  C        12.8339615251        3.6091181130        5.0170556093
  C        11.6601142331        2.8456805760        5.0901578526
  C        14.0576335647        2.9230980848        4.8957970657
  C        11.6300401559        1.3973768172        5.0659168107
  C        14.0386140532        1.4504453743        4.8070634946
  C        10.4183174040        5.0553123287        5.1023933515
  C        12.8831723242        5.0326703184        5.0578861400
  C        10.3717387890        7.8567019337        5.0367055569
  C        12.8083692472        7.8690140423        4.8707010616
  C        11.6150968070        7.2001252310        5.0153414761
  C        14.0928709378        7.1974820506        4.8173554762
  C        11.6142280954        5.7634588626        5.0574890724
  C        14.0755465567        5.7399064032        4.9012930065
      58
 i =     1088, time =      544.000, E =      -317.9493309562
  N        10.9835563631        6.5020974713        8.4682848482
  N        10.6286107364        5.1843471396        8.3657698494
  C         9.4603598920        4.7569653197        8.8303416431
  C         8.5911688037        5.6333497817        9.5282644459
  C         8.9786372334        6.9407267710        9.6292803116
  C        10.1729099915        7.3322805038        9.1103496876
  H         9.1302763888        3.7314137608        8.6702590244
  H         7.8192848270        5.2208642023       10.1563398804
  H         8.4188221673        7.5352448549       10.2886560845
  H        10.5187110422        8.3675443677        9.2084324786
  C         0.5049388291        0.7578685093        4.7108176481
  C         2.9914115867        0.7540092935        4.7231114948
  C         0.4977135848        3.5846375292        4.8270954489
  C         2.9641662325        3.5532509905        4.7895988125
  C         1.7377474389        2.9010480996        4.7502653839
  C         4.2299418137        2.8547650357        4.8497700577
  C         1.7309571829        1.4485386019        4.7606863140
  C         4.2344560837        1.3840077277        4.8004902840
  C         5.5129583146        0.7311147830        4.8360933906
  C         7.9248294940        0.7839801976        4.9437551097
  C         5.4560496818        3.5486901453        4.9217717245
  C         7.9076610215        3.6139891484        4.9657396452
  C         6.7232582735        2.9046944916        4.9022537922
  C         9.1669999794        2.8970220415        4.9850589981
  C         6.6730716820        1.4780863073        4.8592208177
  C         9.0921630520        1.4521832672        5.0369463962
  C         0.4876743260        5.0408380342        4.7801708570
  C         2.9888063844        5.0551715062        4.7863165410
  C         0.5070351104        7.8986800245        4.7095482473
  C         2.9307660167        7.8478698434        4.8281816947
  C         1.7228192280        7.1642218358        4.6796917353
  C         4.2340712359        7.1725411045        4.8463237792
  C         1.6872257239        5.7383434285        4.7455776891
  C         4.2347603422        5.7539466087        4.8572521534
  C         5.4725724236        5.0142931129        4.8746438462
  C         7.9222189924        5.0557560868        4.9765608242
  C         5.4598390984        7.8553094580        4.8632949513
  C         7.8923215044        7.8492510292        4.9442532138
  C         6.6779703091        7.1724733291        4.9670492506
  C         9.1493888977        7.1784359214        5.0680880743
  C         6.6730671178        5.7305820823        4.9257406749
  C         9.1395042726        5.7570690766        5.0518661258
  C        10.3870819873        0.7350755392        5.0406447855
  C        12.8390819853        0.7123967795        4.9317545208
  C        10.3773484851        3.5560678196        5.1344439908
  C        12.8305695156        3.6078582833        5.0157317062
  C        11.6578692286        2.8445665480        5.0879793676
  C        14.0553158068        2.9214062779        4.8953141357
  C        11.6315825661        1.3955712102        5.0664679995
  C        14.0385050842        1.4457233952        4.8078785732
  C        10.4211153622        5.0560461304        5.1007184877
  C        12.8833685279        5.0327408744        5.0566436517
  C        10.3724632528        7.8600594294        5.0342403274
  C        12.8089368273        7.8687961476        4.8690562851
  C        11.6165451408        7.1968792887        5.0170078786
  C        14.0939395101        7.1988924103        4.8140623770
  C        11.6117385943        5.7630241730        5.0577123707
  C        14.0727052441        5.7429747829        4.9022173313
      58
 i =     1089, time =      544.500, E =      -317.9479945255
  N        10.9827589731        6.5036622281        8.4658237919
  N        10.6314340701        5.1858276629        8.3627604581
  C         9.4591182718        4.7549263034        8.8264440144
  C         8.5931031761        5.6352250500        9.5321186243
  C         8.9803593728        6.9414037666        9.6322219165
  C        10.1710749842        7.3332163390        9.1073895331
  H         9.1319362121        3.7400912436        8.6655876754
  H         7.8157311067        5.2268868879       10.1467921649
  H         8.4206326690        7.5323697414       10.2883661168
  H        10.5212028585        8.3730570016        9.1968806951
  C         0.5018764786        0.7543118027        4.7167569133
  C         2.9875631297        0.7527599186        4.7209047786
  C         0.4999179396        3.5815805325        4.8335089087
  C         2.9629691183        3.5534227334        4.7929678529
  C         1.7375589146        2.9032378609        4.7486674118
  C         4.2273571089        2.8545689073        4.8499194427
  C         1.7341107472        1.4466669757        4.7629880356
  C         4.2372609401        1.3858648401        4.8025831528
  C         5.5135258611        0.7326620548        4.8385790139
  C         7.9251037836        0.7883868848        4.9448127435
  C         5.4545080906        3.5500579461        4.9194153229
  C         7.9078326597        3.6122630899        4.9694006937
  C         6.7239291316        2.9033331646        4.9029398837
  C         9.1680326899        2.8963405782        4.9834549514
  C         6.6741504179        1.4797122979        4.8583754765
  C         9.0932097836        1.4499699362        5.0344591238
  C         0.4911838037        5.0414678098        4.7831235025
  C         2.9868940006        5.0561732925        4.7874667576
  C         0.5105473842        7.8967911584        4.7106506379
  C         2.9315659216        7.8467465877        4.8290324985
  C         1.7223346169        7.1636719677        4.6804019602
  C         4.2337048986        7.1737434066        4.8459437135
  C         1.6900098859        5.7399477732        4.7467602792
  C         4.2359949383        5.7532587499        4.8580924378
  C         5.4715398135        5.0145261526        4.8732337360
  C         7.9180752456        5.0574287391        4.9787489651
  C         5.4589342979        7.8543091769        4.8579425599
  C         7.8919891467        7.8483616895        4.9448681656
  C         6.6796571628        7.1726031063        4.9686872794
  C         9.1478098392        7.1772030667        5.0655152277
  C         6.6721291611        5.7293548774        4.9247486366
  C         9.1402907842        5.7553333558        5.0490473622
  C        10.3885453774        0.7364360120        5.0378442940
  C        12.8359944717        0.7115867753        4.9331049844
  C        10.3763414762        3.5564064235        5.1363629976
  C        12.8272228995        3.6064073441        5.0144679504
  C        11.6552873660        2.8437036439        5.0858511958
  C        14.0532542545        2.9193900613        4.8947792198
  C        11.6328186529        1.3940589704        5.0669511764
  C        14.0385460832        1.4411057344        4.8087784307
  C        10.4236624506        5.0565778893        5.0990401075
  C        12.8832074870        5.0331311774        5.0552991136
  C        10.3731144566        7.8635477252        5.0318197004
  C        12.8098986561        7.8683652982        4.8674988451
  C        11.6179161669        7.1934009088        5.0186095072
  C        14.0948429961        7.2002168036        4.8107890912
  C        11.6094545503        5.7623243578        5.0580020852
  C        14.0698406040        5.7460792551        4.9030943980
      58
 i =     1090, time =      545.000, E =      -317.9471013427
  N        10.9820518924        6.5050479428        8.4633389539
  N        10.6343304983        5.1873037392        8.3596148633
  C         9.4577109349        4.7532588430        8.8226965902
  C         8.5952742598        5.6368246120        9.5358797686
  C         8.9819466196        6.9418956020        9.6353316534
  C        10.1694241744        7.3343693223        9.1042715353
  H         9.1345190225        3.7471110837        8.6605122523
  H         7.8098935889        5.2325392516       10.1372932327
  H         8.4201994531        7.5331563515       10.2901552181
  H        10.5237198309        8.3782004069        9.1851162154
  C         0.4988437095        0.7510953645        4.7227617385
  C         2.9836336853        0.7513250780        4.7189174682
  C         0.5018919723        3.5786774566        4.8398322752
  C         2.9619895246        3.5539977700        4.7963486242
  C         1.7373814524        2.9051972471        4.7471568454
  C         4.2247810733        2.8543439179        4.8500373247
  C         1.7372265761        1.4448894223        4.7651267089
  C         4.2399734128        1.3880585288        4.8046533845
  C         5.5136738772        0.7343489415        4.8410274331
  C         7.9250151518        0.7923939221        4.9458236536
  C         5.4528739060        3.5516606673        4.9169433458
  C         7.9082790351        3.6105339238        4.9730044389
  C         6.7242804888        2.9019730782        4.9036494132
  C         9.1688539899        2.8957228251        4.9820491571
  C         6.6755272115        1.4811357257        4.8576047795
  C         9.0949962438        1.4478564967        5.0318764505
  C         0.4947414044        5.0419713510        4.7861885122
  C         2.9849312244        5.0569954775        4.7886542003
  C         0.5137855357        7.8946068106        4.7117352377
  C         2.9326954562        7.8456675896        4.8296059964
  C         1.7219811280        7.1632513882        4.6813245715
  C         4.2331615647        7.1750823971        4.8455919224
  C         1.6932090277        5.7413728188        4.7478993600
  C         4.2369849366        5.7522076265        4.8588604553
  C         5.4703743261        5.0147813998        4.8719084174
  C         7.9140246906        5.0590229183        4.9809765753
  C         5.4579523499        7.8533483452        4.8526814892
  C         7.8918241538        7.8477763541        4.9456489084
  C         6.6814219363        7.1725721565        4.9701506905
  C         9.1461796833        7.1759970078        5.0628057575
  C         6.6712237357        5.7280985766        4.9238217894
  C         9.1412230536        5.7533646225        5.0462745112
  C        10.3898457462        0.7379634166        5.0351219821
  C        12.8331718858        0.7111005032        4.9343584547
  C        10.3756260527        3.5569442080        5.1381098367
  C        12.8239515434        3.6047679457        5.0132613903
  C        11.6523765261        2.8430962183        5.0837808031
  C        14.0514636994        2.9170507059        4.8941997566
  C        11.6337213790        1.3928635767        5.0673644649
  C        14.0387197755        1.4366161714        4.8097681765
  C        10.4259020512        5.0568885113        5.0973633648
  C        12.8826809275        5.0338327138        5.0538553549
  C        10.3736964299        7.8671095509        5.0294476990
  C        12.8112418118        7.8677089772        4.8660333916
  C        11.6191848120        7.1897432425        5.0201377319
  C        14.0955742068        7.2014468304        4.8075439909
  C        11.6074171245        5.7613632703        5.0583543363
  C        14.0670095079        5.7491801666        4.9039152346
      58
 i =     1091, time =      545.500, E =      -317.9467686184
  N        10.9814337944        6.5062535365        8.4608283320
  N        10.6372687815        5.1887622670        8.3563451098
  C         9.4561800170        4.7520561479        8.8191177504
  C         8.5977016798        5.6381281283        9.5395087977
  C         8.9834012680        6.9422147038        9.6386106908
  C        10.1679758402        7.3357686347        9.1009966495
  H         9.1377576204        3.7517272838        8.6549088532
  H         7.8016296846        5.2377028053       10.1280504322
  H         8.4175690349        7.5375416170       10.2939980536
  H        10.5260817874        8.3826736805        9.1731742909
  C         0.4958929239        0.7482368183        4.7288200982
  C         2.9796963574        0.7497235587        4.7171609113
  C         0.5036017955        3.5759566789        4.8460509086
  C         2.9612268690        3.5549758126        4.7997299553
  C         1.7372255860        2.9068855320        4.7457493141
  C         4.2222345175        2.8541074753        4.8501273655
  C         1.7402449268        1.4432164925        4.7670980307
  C         4.2425425720        1.3905557461        4.8066935797
  C         5.5134073106        0.7361637123        4.8434266880
  C         7.9245676684        0.7959559122        4.9467829068
  C         5.4511636175        3.5534724351        4.9143618521
  C         7.9089932557        3.6088171806        4.9765441102
  C         6.7242939521        2.9006477269        4.9043816427
  C         9.1694562392        2.8951744574        4.9808485050
  C         6.6771890533        1.4823438693        4.8569164373
  C         9.0975302391        1.4458744809        5.0291997105
  C         0.4983013546        5.0423549083        4.7893721201
  C         2.9829560081        5.0576384602        4.7898836218
  C         0.5167184442        7.8921381596        4.7128030552
  C         2.9341347076        7.8446380600        4.8298999731
  C         1.7217901172        7.1629658695        4.6824602326
  C         4.2324500946        7.1765374317        4.8452645445
  C         1.6967934220        5.7425973205        4.7489967535
  C         4.2377093070        5.7508067382        4.8595539621
  C         5.4690746707        5.0150526629        4.8706675478
  C         7.9101130279        5.0605026164        4.9832397010
  C         5.4569182807        7.8524417644        4.8475295745
  C         7.8918304480        7.8475069221        4.9465943087
  C         6.6832255225        7.1723806891        4.9714291052
  C         9.1445298883        7.1748367786        5.0599614976
  C         6.6703506413        5.7268350758        4.9229653174
  C         9.1422866381        5.7511808540        5.0435525399
  C        10.3909740583        0.7396450549        5.0324801952
  C        12.8306427275        0.7109170583        4.9355091259
  C        10.3752070427        3.5576698327        5.1396744541
  C        12.8207861733        3.6029471002        5.0121082512
  C        11.6491507478        2.8427464675        5.0817751034
  C        14.0499535556        2.9143977064        4.8935839610
  C        11.6342726229        1.3920022503        5.0677053279
  C        14.0390081995        1.4322761052        4.8108536359
  C        10.4277800151        5.0569643072        5.0956935045
  C        12.8817816439        5.0348321067        5.0523178586
  C        10.3742113437        7.8706835290        5.0271275503
  C        12.8129492501        7.8668212920        4.8646645608
  C        11.6203308109        7.1859601737        5.0215837912
  C        14.0961282414        7.2025770578        4.8043346087
  C        11.6056666602        5.7601438122        5.0587649318
  C        14.0642646047        5.7522355906        4.9046713629
      58
 i =     1092, time =      546.000, E =      -317.9471564288
  N        10.9809033906        6.5072791095        8.4582895005
  N        10.6402178179        5.1901915369        8.3529637682
  C         9.4545670922        4.7513893202        8.8157209271
  C         8.6003862777        5.6391128326        9.5429803670
  C         8.9847119482        6.9423976473        9.6420795261
  C        10.1667417659        7.3374348019        9.0975679132
  H         9.1414274540        3.7533880725        8.6486889520
  H         7.7909658430        5.2423363334       10.1191428090
  H         8.4130234138        7.5451872521       10.2995906216
  H        10.5281323832        8.3862440502        9.1610981122
  C         0.4930734878        0.7457458949        4.7349193548
  C         2.9758218398        0.7479781235        4.7156450807
  C         0.5050220362        3.5734403448        4.8521504035
  C         2.9606752446        3.5563489624        4.8031007573
  C         1.7370998244        2.9082716172        4.7444596476
  C         4.2197390334        2.8538801191        4.8501932623
  C         1.7431109904        1.4416566448        4.7688994024
  C         4.2449240389        1.3933189299        4.8086964884
  C         5.5127302749        0.7380951129        4.8457647806
  C         7.9237755108        0.7990355137        4.9476867353
  C         5.4493937379        3.5554642992        4.9116772935
  C         7.9099663583        3.6071222397        4.9800133708
  C         6.7239573260        2.8993918005        4.9051356111
  C         9.1698309506        2.8946998181        4.9798586771
  C         6.6791188077        1.4833258141        4.8563185454
  C         9.1008079226        1.4440531605        5.0264304195
  C         0.5018193030        5.0426268585        4.7926800318
  C         2.9810049027        5.0581055601        4.7911593962
  C         0.5193226550        7.8893989398        4.7138557139
  C         2.9358602463        7.8436626124        4.8299129228
  C         1.7217873245        7.1628205251        4.6838076464
  C         4.2315813263        7.1780840306        4.8449580072
  C         1.7007314967        5.7436021942        4.7500551599
  C         4.2381533990        5.7490717029        4.8601713538
  C         5.4676362687        5.0153364854        4.8695100996
  C         7.9063846940        5.0618338298        4.9855343970
  C         5.4558583566        7.8516039988        4.8425045265
  C         7.8920118884        7.8475577741        4.9477022546
  C         6.6850282621        7.1720337735        4.9725127584
  C         9.1428885395        7.1737410926        5.0569856202
  C         6.6695096200        5.7255838703        4.9221841003
  C         9.1434667214        5.7488026815        5.0408862705
  C        10.3919226811        0.7414713010        5.0299205054
  C        12.8284265491        0.7110131423        4.9365525723
  C        10.3750877349        3.5585684777        5.1410463284
  C        12.8177603864        3.6009568250        5.0110044061
  C        11.6456231448        2.8426565245        5.0798407598
  C        14.0487267016        2.9114489201        4.8929405654
  C        11.6344626562        1.3914860002        5.0679704045
  C        14.0393939718        1.4281031628        4.8120406975
  C        10.4292464278        5.0567967412        5.0940355309
  C        12.8805049266        5.0361105024        5.0506936489
  C        10.3746640550        7.8742042337        5.0248619333
  C        12.8150015763        7.8657020898        4.8633972153
  C        11.6213348114        7.1821072942        5.0229392375
  C        14.0965011936        7.2036037718        4.8011674670
  C        11.6042398561        5.7586683884        5.0592291779
  C        14.0616559313        5.7552020564        4.9053547962
      58
 i =     1093, time =      546.500, E =      -317.9480807249
  N        10.9804597121        6.5081263640        8.4557199975
  N        10.6431471643        5.1915812146        8.3494839454
  C         9.4529101518        4.7512995713        8.8125127984
  C         8.6033089589        5.6397541029        9.5462831996
  C         8.9858573176        6.9425005653        9.6457729312
  C        10.1657264421        7.3393782432        9.0939903277
  H         9.1453753255        3.7518254001        8.6418146976
  H         7.7781136920        5.2464779230       10.1105224073
  H         8.4070325208        7.5555316921       10.3064107342
  H        10.5297464092        8.3887626368        9.1489379609
  C         0.4904286430        0.7436275255        4.7410468132
  C         2.9720771871        0.7461110915        4.7143781598
  C         0.5061310904        3.5711467645        4.8581170004
  C         2.9603297098        3.5581019046        4.8064500955
  C         1.7370153249        2.9093324622        4.7433030898
  C         4.2173103565        2.8536887975        4.8502384478
  C         1.7457732398        1.4402143761        4.7705288049
  C         4.2470738231        1.3963100175        4.8106552354
  C         5.5116561344        0.7401344808        4.8480305311
  C         7.9226657275        0.8016071063        4.9485323727
  C         5.4475818123        3.5576025109        4.9088966809
  C         7.9111803532        3.6054589922        4.9834058766
  C         6.7232634791        2.8982395486        4.9059103438
  C         9.1699814030        2.8943066862        4.9790855882
  C         6.6812935370        1.4840704152        4.8558175190
  C         9.1048077369        1.4424106901        5.0235695294
  C         0.5052522185        5.0427996596        4.7961168505
  C         2.9791151199        5.0583985797        4.7924851943
  C         0.5215777080        7.8864111918        4.7148945584
  C         2.9378513235        7.8427449311        4.8296465373
  C         1.7219982452        7.1628175661        4.6853661370
  C         4.2305639274        7.1796979815        4.8446676493
  C         1.7049855820        5.7443680363        4.7510773497
  C         4.2383029497        5.7470239391        4.8607110276
  C         5.4660588445        5.0156317475        4.8684353671
  C         7.9028799738        5.0629860574        4.9878563743
  C         5.4547988473        7.8508443258        4.8376234260
  C         7.8923670690        7.8479295308        4.9489700315
  C         6.6867896845        7.1715387571        4.9733927945
  C         9.1412878055        7.1727302852        5.0538810497
  C         6.6687029700        5.7243624471        4.9214823897
  C         9.1447473348        5.7462479973        5.0382800714
  C        10.3926861064        0.7434287740        5.0274442447
  C        12.8265394090        0.7113657665        4.9374847752
  C        10.3752636087        3.5596245290        5.1422174719
  C        12.8149054716        3.5988040796        5.0099458384
  C        11.6418117286        2.8428295385        5.0779832485
  C        14.0477808000        2.9082239109        4.8922791839
  C        11.6342859320        1.3913233739        5.0681570025
  C        14.0398639613        1.4241146301        4.8133331598
  C        10.4302553294        5.0563774727        5.0923942059
  C        12.8788542060        5.0376470862        5.0489872228
  C        10.3750599053        7.8776072752        5.0226536867
  C        12.8173718801        7.8643515889        4.8622360933
  C        11.6221814184        7.1782425814        5.0241957834
  C        14.0966905999        7.2045193500        4.7980497676
  C        11.6031644639        5.7569438785        5.0597423608
  C        14.0592324825        5.7580377791        4.9059586501
      58
 i =     1094, time =      547.000, E =      -317.9494542626
  N        10.9801019052        6.5087985155        8.4531170659
  N        10.6460274998        5.1929227261        8.3459189172
  C         9.4512416494        4.7517940534        8.8094929277
  C         8.6064320520        5.6400270323        9.5494184390
  C         8.9868120047        6.9425919900        9.6497324766
  C        10.1649267766        7.3415982997        9.0902713923
  H         9.1495344776        3.7471062815        8.6343093822
  H         7.7634605303        5.2502341072       10.1020331012
  H         8.4001788536        7.5678698822       10.3138070169
  H        10.5308347940        8.3901740557        9.1367495862
  C         0.4879970245        0.7418815572        4.7471897738
  C         2.9685233057        0.7441441010        4.7133665832
  C         0.5069134108        3.5690913170        4.8639370829
  C         2.9601824903        3.5602141100        4.8097670916
  C         1.7369850859        2.9100551306        4.7422954220
  C         4.2149636186        2.8535652175        4.8502662848
  C         1.7481844554        1.4388885011        4.7719850468
  C         4.2489512738        1.3994905870        4.8125632324
  C         5.5102037953        0.7422739365        4.8502135832
  C         7.9212768802        0.8036545101        4.9493180343
  C         5.4457431048        3.5598488895        4.9060277932
  C         7.9126101534        3.6038362291        4.9867153330
  C         6.7222116716        2.8972213113        4.9067044264
  C         9.1699179447        2.8940010085        4.9785352429
  C         6.6836858992        1.4845702521        4.8554184481
  C         9.1094923168        1.4409594031        5.0206179118
  C         0.5085587849        5.0428880457        4.7996861338
  C         2.9773213780        5.0585178596        4.7938636749
  C         0.5234687181        7.8832033039        4.7159207135
  C         2.9400877832        7.8418896714        4.8291051100
  C         1.7224455009        7.1629569086        4.6871352049
  C         4.2294075624        7.1813546246        4.8443882577
  C         1.7095142520        5.7448758903        4.7520662095
  C         4.2381470520        5.7446903683        4.8611714121
  C         5.4643444777        5.0159398800        4.8674429741
  C         7.8996362937        5.0639323326        4.9902012587
  C         5.4537633457        7.8501689317        4.8329026106
  C         7.8928895101        7.8486199209        4.9503941589
  C         6.6884707050        7.1709038183        4.9740608532
  C         9.1397619000        7.1718224864        5.0506511593
  C         6.6679343638        5.7231876175        4.9208638238
  C         9.1461104072        5.7435344921        5.0357380612
  C        10.3932603688        0.7455014201        5.0250520387
  C        12.8249932310        0.7119502872        4.9383024063
  C        10.3757276196        3.5608207184        5.1431819302
  C        12.8122526331        3.5964956606        5.0089288888
  C        11.6377342829        2.8432696764        5.0762071510
  C        14.0471067549        2.9047456213        4.8916101530
  C        11.6337420863        1.3915204951        5.0682625550
  C        14.0404083046        1.4203258788        4.8147332209
  C        10.4307668452        5.0556993580        5.0907737241
  C        12.8768406684        5.0394160326        5.0472013907
  C        10.3754071121        7.8808292446        5.0205055285
  C        12.8200278209        7.8627734274        4.8611857919
  C        11.6228571939        7.1744250954        5.0253455870
  C        14.0966948399        7.2053128110        4.7949889149
  C        11.6024584926        5.7549812229        5.0602995611
  C        14.0570412263        5.7607029577        4.9064770834
      58
 i =     1095, time =      547.500, E =      -317.9509430590
  N        10.9798291172        6.5093003094        8.4504777772
  N        10.6488309448        5.1942093793        8.3422821799
  C         9.4495882515        4.7528462664        8.8066534463
  C         8.6097026620        5.6399091702        9.5523969102
  C         8.9875526998        6.9427449798        9.6539986837
  C        10.1643318053        7.3440826547        9.0864210947
  H         9.1539200814        3.7396320636        8.6262593966
  H         7.7475398364        5.2537585328       10.0934456815
  H         8.3930785943        7.5814387720       10.3210927146
  H        10.5313478654        8.3905207121        9.1245914038
  C         0.4858127076        0.7404975825        4.7533349438
  C         2.9652163820        0.7421047291        4.7126154227
  C         0.5073640816        3.5672808953        4.8695976451
  C         2.9602222856        3.5626570199        4.8130413998
  C         1.7370148012        2.9104324681        4.7414507771
  C         4.2127112224        2.8535397346        4.8502795671
  C         1.7503065788        1.4376812797        4.7732688082
  C         4.2505245025        1.4028189828        4.8144144311
  C         5.5083891542        0.7445037907        4.8523035318
  C         7.9196570177        0.8051678772        4.9500428761
  C         5.4438966664        3.5621678402        4.9030785820
  C         7.9142318065        3.6022563986        4.9899361088
  C         6.7208054970        2.8963701819        4.9075165540
  C         9.1696481781        2.8937887757        4.9782115601
  C         6.6862638538        1.4848191546        4.8551274585
  C         9.1148134446        1.4397102141        5.0175770488
  C         0.5117013490        5.0429054854        4.8033899938
  C         2.9756567487        5.0584676374        4.7952976026
  C         0.5249896251        7.8798047222        4.7169364023
  C         2.9425458661        7.8411005560        4.8282928215
  C         1.7231431081        7.1632348594        4.6891114282
  C         4.2281234747        7.1830240427        4.8441151898
  C         1.7142757382        5.7451142816        4.7530253516
  C         4.2376821534        5.7420981274        4.8615521294
  C         5.4624913832        5.0162625763        4.8665314234
  C         7.8966879261        5.0646476387        4.9925645131
  C         5.4527792102        7.8495861220        4.8283579804
  C         7.8935754637        7.8496170222        4.9519699967
  C         6.6900328646        7.1701451162        4.9745098494
  C         9.1383372324        7.1710358680        5.0473008805
  C         6.6672063975        5.7220712189        4.9203318049
  C         9.1475399689        5.7406834743        5.0332641603
  C        10.3936438460        0.7476764652        5.0227439935
  C        12.8237864160        0.7127414623        4.9390039507
  C        10.3764654079        3.5621391304        5.1439324715
  C        12.8098336636        3.5940441912        5.0079491300
  C        11.6334138173        2.8439776070        5.0745163757
  C        14.0466908706        2.9010443335        4.8909438521
  C        11.6328425651        1.3920751316        5.0682836748
  C        14.0410170702        1.4167502882        4.8162439386
  C        10.4307480976        5.0547634377        5.0891782230
  C        12.8744762070        5.0413875793        5.0453417856
  C        10.3757118962        7.8838073419        5.0184194348
  C        12.8229366076        7.8609787669        4.8602506423
  C        11.6233529919        7.1707091092        5.0263811979
  C        14.0965142937        7.2059760631        4.7919910148
  C        11.6021360923        5.7527889635        5.0608956915
  C        14.0551218657        5.7631580613        4.9069049283
      58
 i =     1096, time =      548.000, E =      -317.9524115403
  N        10.9796404206        6.5096381062        8.4477990356
  N        10.6515313089        5.1954363497        8.3385872059
  C         9.4479718633        4.7544011640        8.8039800816
  C         8.6130576338        5.6393832464        9.5552355253
  C         8.9880631875        6.9430302660        9.6586046092
  C        10.1639230027        7.3468074831        9.0824521854
  H         9.1586095990        3.7300836167        8.6178065125
  H         7.7309808510        5.2572254303       10.0844979177
  H         8.3863151414        7.5954922991       10.3276222981
  H        10.5312759678        8.3899412827        9.1125207833
  C         0.4839055924        0.7394584920        4.7594687212
  C         2.9622073020        0.7400214248        4.7121279641
  C         0.5074861903        3.5657179388        4.8750859386
  C         2.9604340439        3.5653977453        4.8162628867
  C         1.7371075889        2.9104657263        4.7407828898
  C         4.2105655446        2.8536432034        4.8502810247
  C         1.7521079056        1.4365932705        4.7743821734
  C         4.2517665880        1.4062531025        4.8162032446
  C         5.5062295768        0.7468125843        4.8542904984
  C         7.9178619528        0.8061429766        4.9507067575
  C         5.4420600068        3.5645232453        4.9000573742
  C         7.9160180546        3.6007190529        4.9930630371
  C         6.7190550492        2.8957153762        4.9083450474
  C         9.1691810014        2.8936725854        4.9781174365
  C         6.6889918949        1.4848159696        4.8549504299
  C         9.1207115293        1.4386724024        5.0144488565
  C         0.5146450749        5.0428646614        4.8072294710
  C         2.9741511250        5.0582518995        4.7967891119
  C         0.5261418893        7.8762473412        4.7179444346
  C         2.9452003096        7.8403831433        4.8272150227
  C         1.7240983389        7.1636453909        4.6912900573
  C         4.2267248958        7.1846736216        4.8438438867
  C         1.7192273447        5.7450758914        4.7539590218
  C         4.2369103396        5.7392775054        4.8618532384
  C         5.4604974960        5.0166032303        4.8656988830
  C         7.8940655369        5.0651097016        4.9949416186
  C         5.4518718575        7.8491050588        4.8240048926
  C         7.8944184266        7.8509045448        4.9536919053
  C         6.6914416793        7.1692807373        4.9747337546
  C         9.1370378710        7.1703854017        5.0438362534
  C         6.6665215546        5.7210235646        4.9198892246
  C         9.1490193823        5.7377186682        5.0308620723
  C        10.3938372431        0.7499403045        5.0205195737
  C        12.8229092516        0.7137136270        4.9395891805
  C        10.3774602188        3.5635616954        5.1444620500
  C        12.8076802971        3.5914669428        5.0070021956
  C        11.6288736653        2.8449521687        5.0729144431
  C        14.0465149377        2.8971538310        4.8902906190
  C        11.6316067226        1.3929805772        5.0682164472
  C        14.0416816053        1.4134001515        4.8178680643
  C        10.4301752911        5.0535745443        5.0876115592
  C        12.8717780125        5.0435264316        5.0434145056
  C        10.3759818286        7.8864817178        5.0163969149
  C        12.8260629057        7.8589842956        4.8594351572
  C        11.6236618874        7.1671454465        5.0272958377
  C        14.0961514800        7.2064996275        4.7890612312
  C        11.6022020876        5.7503771275        5.0615253489
  C        14.0535090706        5.7653663550        4.9072377174
      58
 i =     1097, time =      548.500, E =      -317.9537597030
  N        10.9795348455        6.5098198701        8.4450779165
  N        10.6541042492        5.1966005989        8.3348474519
  C         9.4464114544        4.7563834550        8.8014534442
  C         8.6164290373        5.6384397743        9.5579538694
  C         8.9883375028        6.9435109728        9.6635715478
  C        10.1636747828        7.3497381803        9.0783799642
  H         9.1637133490        3.7193293278        8.6091326263
  H         7.7144465252        5.2608034638       10.0749334671
  H         8.3803936017        7.6093551980       10.3328441968
  H        10.5306479244        8.3886636818        9.1005905411
  C         0.4822993052        0.7387429314        4.7655774910
  C         2.9595394320        0.7379221259        4.7119057713
  C         0.5072883841        3.5644015377        4.8803896234
  C         2.9608037305        3.5683982842        4.8194219335
  C         1.7372655622        2.9101622190        4.7403055595
  C         4.2085341042        2.8539082563        4.8502731135
  C         1.7535629479        1.4356225980        4.7753277744
  C         4.2526539123        1.4097526153        4.8179246624
  C         5.5037480143        0.7491887708        4.8561654188
  C         7.9159550377        0.8065840485        4.9513100234
  C         5.4402505715        3.5668790839        4.8969728505
  C         7.9179366811        3.5992245813        4.9960912740
  C         6.7169746287        2.8952818435        4.9091880546
  C         9.1685329644        2.8936549392        4.9782554307
  C         6.6918312014        1.4845621525        4.8548922582
  C         9.1271126203        1.4378500371        5.0112352901
  C         0.5173583908        5.0427796698        4.8112043158
  C         2.9728323978        5.0578728702        4.7983395913
  C         0.5269320111        7.8725686646        4.7189478715
  C         2.9480284656        7.8397433500        4.8258793058
  C         1.7253147553        7.1641779149        4.6936660887
  C         4.2252246461        7.1862711864        4.8435693856
  C         1.7243224205        5.7447571741        4.7548716478
  C         4.2358361850        5.7362633481        4.8620748930
  C         5.4583644123        5.0169653175        4.8649437380
  C         7.8917939910        5.0653006109        4.9973278205
  C         5.4510645217        7.8487321431        4.8198577238
  C         7.8954085957        7.8524628220        4.9555535604
  C         6.6926651065        7.1683304033        4.9747276817
  C         9.1358878077        7.1698843653        5.0402636057
  C         6.6658844748        5.7200522059        4.9195384981
  C         9.1505311977        5.7346631525        5.0285350064
  C        10.3938443383        0.7522744378        5.0183779520
  C        12.8223469359        0.7148409099        4.9400584730
  C        10.3786885256        3.5650712644        5.1447656074
  C        12.8058201869        3.5887792371        5.0060839426
  C        11.6241427363        2.8461910758        5.0714038881
  C        14.0465568491        2.8931085472        4.8896611415
  C        11.6300594014        1.3942281190        5.0680571901
  C        14.0423976561        1.4102873570        4.8196070499
  C        10.4290326118        5.0521391390        5.0860773378
  C        12.8687702772        5.0457945052        5.0414242557
  C        10.3762247676        7.8887985265        5.0144392515
  C        12.8293658845        7.8568099133        4.8587436130
  C        11.6237808974        7.1637815112        5.0280832733
  C        14.0956108051        7.2068702559        4.7862050135
  C        11.6026509796        5.7477598119        5.0621830407
  C        14.0522341587        5.7672947102        4.9074720075
      58
 i =     1098, time =      549.000, E =      -317.9549055391
  N        10.9795111487        6.5098552034        8.4423117026
  N        10.6565273444        5.1977007085        8.3310763309
  C         9.4449252656        4.7587068618        8.7990507379
  C         8.6197493091        5.6370793479        9.5605714782
  C         8.9883812344        6.9442386754        9.6689067477
  C        10.1635555644        7.3528305701        9.0742222127
  H         9.1693440061        3.7083200089        8.6004409838
  H         7.6985734429        5.2646344071       10.0645323737
  H         8.3757143924        7.6224551968       10.3363302191
  H        10.5295271609        8.3869918507        9.0888466373
  C         0.4810109149        0.7383256692        4.7716477954
  C         2.9572464234        0.7358348657        4.7119487582
  C         0.5067855443        3.5633277053        4.8854967644
  C         2.9613185931        3.5716155911        4.8225095725
  C         1.7374890623        2.9095354081        4.7400326180
  C         4.2066197139        2.8543682108        4.8502579738
  C         1.7546539584        1.4347641424        4.7761087375
  C         4.2531675728        1.4132797513        4.8195742766
  C         5.5009719733        0.7516209148        4.8579201949
  C         7.9140052017        0.8065036027        4.9518534346
  C         5.4384857777        3.5692002515        4.8938341383
  C         7.9199519217        3.5977744230        4.9990163837
  C         6.7145817882        2.8950895157        4.9100434359
  C         9.1677274042        2.8937379179        4.9786276101
  C         6.6947404237        1.4840619334        4.8549568614
  C         9.1339298477        1.4372431466        5.0079385366
  C         0.5198137510        5.0426657056        4.8153129747
  C         2.9717247514        5.0573314951        4.7999495765
  C         0.5273721737        7.8688112424        4.7199499285
  C         2.9510101051        7.8391867991        4.8242954810
  C         1.7267921117        7.1648176918        4.6962341456
  C         4.2236356820        7.1877856692        4.8432864901
  C         1.7295110905        5.7441581399        4.7557677619
  C         4.2344678940        5.7330945649        4.8622174024
  C         5.4560968170        5.0173520926        4.8642646146
  C         7.8898916174        5.0652071318        4.9997181599
  C         5.4503778033        7.8484706667        4.8159295360
  C         7.8965338437        7.8542686974        4.9575478697
  C         6.6936735817        7.1673156942        4.9744878109
  C         9.1349098592        7.1695437322        5.0365897036
  C         6.6653023082        5.7191614107        4.9192816622
  C         9.1520575221        5.7315396057        5.0262856686
  C        10.3936719651        0.7546556067        5.0163178733
  C        12.8220799476        0.7160971334        4.9404128221
  C        10.3801202945        3.5666511794        5.1448404000
  C        12.8042767370        3.5859942324        5.0051904763
  C        11.6192554543        2.8476907846        5.0699862135
  C        14.0467901229        2.8889440426        4.8890664133
  C        11.6282307241        1.3958073069        5.0678025615
  C        14.0431653610        1.4074223300        4.8214610013
  C        10.4273125276        5.0504660362        5.0845787182
  C        12.8654846573        5.0481513496        5.0393744548
  C        10.3764491094        7.8907105649        5.0125473823
  C        12.8328001287        7.8544789250        4.8581797016
  C        11.6237105307        7.1606600985        5.0287379656
  C        14.0948979498        7.2070714564        4.7834282631
  C        11.6034669070        5.7449556149        5.0628631773
  C        14.0513241989        5.7689132558        4.9076055347
