     166
 i =        0, time =        0.000, E =     -1041.2229086194
  C        27.7028171083        5.9749577270        6.3973535289
  O        28.0937179011        6.8815042471        7.0966950281
  O        28.2323353957        5.2727899862        5.4637612734
  C        26.2260361466        5.3459421293        6.4542627195
  H        26.2894206659        4.2602803012        6.2348838191
  H        26.0334877354        5.3823628344        7.5471806556
  C        25.2696755708        6.0757814886        5.5766422162
  H        24.4022543485        6.0735161419        6.0544720330
  H        25.5352710373        7.0634612899        5.5365475553
  C        25.2124869569        5.4383080026        4.2576375174
  H        26.1177325378        5.1770413024        3.9170629402
  C        25.0373558295        6.9245448985        2.9011888170
  O        24.6432404185        7.6673410762        3.4504617215
  O        25.3856189576        6.4929202798        2.0688975624
  C        24.1414954497        4.5357551708        3.8839093951
  H        24.1349412530        4.3800570191        2.8961760445
  H        24.3945259098        3.6380772250        4.2760698469
  C        22.7357578569        4.8543468818        4.3687213014
  H        22.5503698235        5.8062486743        4.3867319203
  C        22.5546125922        4.2727569668        5.8192119372
  O        21.7622084578        4.8085542111        6.4775639820
  O        23.1312210372        3.4795336503        6.1357822252
  C        21.7486921970        4.2112146959        3.4093682230
  H        22.1406210595        4.0095112724        2.4968407326
  H        21.4115667105        3.2133187528        3.7958956368
  C        20.4853296391        5.0412512679        3.2194227547
  H        20.1895818868        5.5330477763        4.2060068017
  C        20.8014156429        6.1823039525        2.1962091905
  O        21.2194018031        6.0748830885        1.1171733624
  O        20.6172882341        7.2663709940        2.8832877020
  C        19.2153760873        4.3406352338        2.6452114988
  H        19.4614916980        3.8206010173        1.6952531479
  H        18.4740761206        5.1315105417        2.3367774124
  C        18.5328741042        3.3172576765        3.5732547207
  H        19.0889909204        2.3383213780        3.4731269547
  C        18.6559950656        3.6800942324        5.0400513171
  O        18.7862262543        4.9287636704        5.4538282034
  O        18.8686541593        2.8423723621        5.9737584943
  C        17.0452007348        3.0770772625        3.2506956855
  H        16.9207655322        2.6030405869        2.2491846423
  H        16.6544672518        2.3373214883        3.9845551681
  C        16.2478790311        4.3753922386        3.3011581465
  H        16.8450257117        5.1545419431        3.8515431718
  C        15.9487601268        4.9692295926        1.8573726083
  O        16.2946143083        6.1607571546        1.7525665211
  O        15.3242103944        4.2310442655        1.0872671969
  C        14.8959422822        4.3493469227        4.0412552194
  H        15.2367346745        4.1557617414        5.1267633473
  H        14.5125020276        5.4219622735        3.8602692062
  C        14.2614773506        1.9056627598        3.9470367579
  O        14.1270146994        1.1770551182        2.9509688863
  O        14.5689765548        1.7518775322        5.1285282097
  C        13.8537833279        3.4162812483        3.4478428337
  H        13.9123208341        3.4763799885        2.2951552250
  C        12.3470287558        3.4973364641        3.7730236874
  H        11.8798343280        2.6146581101        3.2525091623
  H        11.9760033995        3.2668937002        4.8491904206
  C        11.6215853780        4.7811315005        3.3390889097
  H        11.9416700248        5.0905515226        2.3090577873
  C        11.8643863860        5.9841288421        4.3013464210
  O        12.1725123073        5.6291296715        5.5316201420
  O        11.6719734219        7.1436536434        3.9811272668
  C        10.0885568263        4.5917410503        3.4163924853
  H         9.8195080952        4.5690390886        4.4989112317
  H         9.6167472739        5.5208208712        3.0046482970
  C         9.4650753171        3.3883168386        2.7231503802
  H         9.7833926927        2.4156039492        3.1994803203
  C         9.8939969008        3.2048377846        1.2221545179
  O         9.7172836816        2.1694744523        0.6128322963
  O        10.4212696352        4.3177232080        0.7891572013
  C         7.9221528894        3.4471865965        2.7022825120
  H         7.5746408032        4.0872148278        1.8588906205
  H         7.5547246446        2.4147598274        2.4656529511
  C         7.2598178314        3.8722002692        3.9940595550
  H         7.8300955677        3.5231518852        4.8979940840
  C         7.3808290715        5.5950157359        4.3063616347
  O         7.0891450847        6.0518741680        3.2147037908
  O         7.6718082016        5.9080551649        5.4345390403
  C         5.7666868120        3.6003077231        4.0300867318
  H         5.3215866707        3.9037274157        3.0521153577
  H         5.2702176799        4.2469760795        4.7880374722
  C         5.4006680634        2.1327978039        4.2869269444
  H         6.1093155919        1.4606742726        3.7198633010
  C         5.5482414079        1.7343067610        5.7732410660
  O         6.0944365878        2.3745160718        6.6568534286
  O         5.0004982360        0.5370932619        5.9789729400
  C         3.9697150810        1.8080486690        3.8156249997
  H         3.9290431999        1.8624163533        2.7074446312
  H         3.8093562087        0.6977474764        4.0415695494
  C         2.8630886709        2.6621088420        4.4340043997
  H         3.1914390466        3.7237471804        4.5497606782
  C         1.6011301076        2.6535021327        3.4435418745
  O         2.0213383431        3.3314966247        2.4319723686
  O         0.5355664647        2.1302396799        3.6719339885
  C         2.3355779280        2.1453585038        5.7640298217
  H         1.9517665521        1.1186400047        5.6864175343
  H         3.1242353362        2.1397533243        6.5302333835
  H         1.5066408165        2.7606693487        6.1402337977
 Cu        19.8994065472        4.2520067529        6.8859416394
 Pb        13.3692798834        4.0322127984        6.3996828609
  O        20.7611718144        6.7044418286       10.8007857147
  H        21.1241807514        5.8192546648       10.9582965391
  H        20.8857678873        7.2303556715       11.5812838626
  O        18.9726216725        4.9788370323        8.6658451483
  H        18.4727504425        4.7496543904        9.4684785782
  H        19.0999083746        5.9518370481        8.6302434057
  O        14.7714045962        2.0673759763        7.4920875404
  H        15.4626881406        2.3929338508        8.0977297393
  H        14.6524701414        1.1399969048        7.6706831481
  O        11.9712001740        5.7039175276        7.9583976094
  H        12.5467598557        6.0289975944        8.6328249762
  H        11.3082946905        6.3318110623        7.6969810418
  O        19.8805273630        6.3648648709        7.0422833113
  H        20.8059435809        6.6798806612        7.0589050360
  H        19.4207492134        6.9891935235        6.4229858090
  O        20.9325946761        2.5198301202        6.9972091752
  H        21.8064919118        2.3776229982        7.3078485246
  H        20.3913243594        1.6869882340        7.1499374394
  O        18.2050035655        0.6936826900        5.1700499729
  H        17.9971858650       -0.0412484939        5.7366260436
  H        17.4450634752        0.8252581666        4.5971791788
  O        14.8059478299        6.1874016343        7.6845740206
  H        15.7267263177        6.2513778890        7.2956533966
  H        14.4796321842        7.0654875590        7.8261608124
  O        11.3518074529        1.2842300649        5.0626474168
  H        11.2615187225        0.4563203491        4.5937539680
  H        10.5730290966        1.3695909175        5.6284819723
  O        23.7903494320        4.9607806119        8.9648320379
  H        24.3837194024        4.5047039009        8.6696911893
  H        23.9991581951        5.6933442728        9.1863722560
  O         9.6018695341        4.4931411053        6.7340111958
  H         9.2438638965        3.6977630862        7.1052570636
  H         8.9601336232        5.2010142372        6.8800858362
  O        11.6881404368        7.6892600246        6.0559045869
  H        11.9960962340        8.3041229047        6.7162939833
  H        10.9173088434        8.0803334863        5.6262562203
  O        16.4026051519        5.9340169292        5.8359728364
  H        17.3051572912        5.8486324629        5.4298627501
  H        16.0192376559        6.7418840400        5.4860335575
  O        12.2721528985       -0.4734141331        7.5453156635
  H        11.8023172049       -1.0650930668        6.9598124336
  H        12.1691295546       -0.8092590696        8.4376483361
  O        19.3393111329        2.4614058621        9.0187792146
  H        19.1801653757        1.5444392601        9.2932956175
  H        19.4248279224        2.9495274419        9.8479378228
  O        20.5903049894        7.8909525218        5.2781596024
  H        21.4206757621        7.7135674917        4.8516435422
  H        20.3779149609        8.8043413649        5.0246222717
  O        13.9307641820        6.9877540067        3.4087976628
  H        14.6360374077        6.9188166736        2.7287170923
  H        13.6369471566        7.8867673283        3.4560618599
  O        12.2723147904        1.4885732559        9.0304256638
  H        13.0035621861        1.6913850509        9.6268180054
  H        11.4974883850        1.4034701502        9.5760864250
  O        14.0996503188        2.5652861784        9.6515832066
  H        14.3985745710        1.8917918869       10.2637272020
  H        14.2572345067        3.4182217906       10.0398639527
  O        16.0981533738        3.8664640278        9.2939030697
  H        17.0012880270        4.2044304083        9.3602057072
  H        15.5651475423        4.6067493582        8.9658797582
  O        14.3585676860        5.5360815192       10.1703165948
  H        13.8326216598        5.1848879913       10.9038771588
  H        14.9074249020        6.2277497186       10.5726446834
  O        21.6962486799        4.0628825443        9.4727030489
  H        22.0902644386        4.8077345544        9.6695462017
  H        21.9611996878        3.4258771191       10.1442810944
     166
 i =        1, time =        0.300, E =     -1041.2379061529
  C        27.7050414420        5.9728474014        6.3973281628
  O        28.0944295771        6.8816074103        7.0961412482
  O        28.2321147411        5.2719467495        5.4624045833
  C        26.2286502624        5.3439086252        6.4555005871
  H        26.2988381370        4.2559479499        6.2355886375
  H        26.0371304404        5.3781937038        7.5548318410
  C        25.2693517455        6.0744487259        5.5777037734
  H        24.3941880612        6.0668212321        6.0504594053
  H        25.5313103174        7.0709135920        5.5328161113
  C        25.2121940342        5.4414371146        4.2567797866
  H        26.1150813757        5.1825876635        3.9133297455
  C        25.0388614546        6.9233947626        2.9027052822
  O        24.6429955061        7.6682459230        3.4495797597
  O        25.3848781921        6.4922135673        2.0689839730
  C        24.1415943435        4.5378811896        3.8840706718
  H        24.1442594552        4.3821018745        2.8966694559
  H        24.3961481160        3.6317769699        4.2830086446
  C        22.7352869557        4.8546311569        4.3688592777
  H        22.5557867047        5.8094236161        4.3862564812
  C        22.5537998939        4.2750724435        5.8193856567
  O        21.7630662352        4.8091468251        6.4801593993
  O        23.1301314260        3.4792940672        6.1354615808
  C        21.7510197391        4.2112399653        3.4083011806
  H        22.1285840669        4.0090438206        2.4950928178
  H        21.4060341739        3.2147488977        3.7940242549
  C        20.4873861051        5.0429486656        3.2213605805
  H        20.1934931613        5.5244328097        4.2093676957
  C        20.8013597790        6.1824613241        2.1966754709
  O        21.2172968151        6.0748089388        1.1173954102
  O        20.6158774823        7.2664696977        2.8826784301
  C        19.2152336131        4.3423541495        2.6461666866
  H        19.4564203810        3.8229326975        1.7013642459
  H        18.4832692079        5.1382229272        2.3422082995
  C        18.5328517326        3.3161217398        3.5717015190
  H        19.0984476231        2.3427958742        3.4696948551
  C        18.6541257524        3.6789003055        5.0396912456
  O        18.7840161119        4.9297422409        5.4531123490
  O        18.8682974123        2.8441055964        5.9742622319
  C        17.0454105207        3.0764342343        3.2504574464
  H        16.9121602942        2.6031468634        2.2504985108
  H        16.6569059773        2.3383958556        3.9768456649
  C        16.2470359899        4.3743492011        3.3003655020
  H        16.8414784205        5.1526737482        3.8495406277
  C        15.9487819544        4.9680561951        1.8573182568
  O        16.2929088169        6.1589424654        1.7522677575
  O        15.3239019814        4.2303629181        1.0864368694
  C        14.8971175979        4.3498151776        4.0391198249
  H        15.2380446368        4.1637042268        5.1262799971
  H        14.5061821678        5.4215045400        3.8608618365
  C        14.2630855551        1.9055253103        3.9470177841
  O        14.1277414576        1.1773032565        2.9505721398
  O        14.5702338890        1.7501344252        5.1302230057
  C        13.8547284935        3.4192859445        3.4498581313
  H        13.9117219665        3.4760852317        2.2992911076
  C        12.3445684579        3.4967272196        3.7710618431
  H        11.8747785069        2.6110300010        3.2494705018
  H        11.9831263202        3.2692230849        4.8464831430
  C        11.6233603826        4.7801738629        3.3410333861
  H        11.9430477573        5.0897614887        2.3160105307
  C        11.8649575788        5.9829557243        4.3006131742
  O        12.1722594255        5.6299884472        5.5328458213
  O        11.6726435173        7.1423062480        3.9815711253
  C        10.0889395718        4.5915793868        3.4162574590
  H         9.8228456938        4.5656049981        4.5033658391
  H         9.6130729892        5.5245906823        2.9979118162
  C         9.4650763658        3.3873199414        2.7250577852
  H         9.7778668663        2.4196000088        3.2072075583
  C         9.8965337493        3.2059564463        1.2244092492
  O         9.7182658473        2.1696106091        0.6128517865
  O        10.4225897611        4.3177435609        0.7861584842
  C         7.9234429953        3.4496843433        2.7050851730
  H         7.5733424797        4.0831884778        1.8563611929
  H         7.5573865155        2.4063538989        2.4688202248
  C         7.2591345990        3.8734852517        3.9928869836
  H         7.8250286060        3.5200771549        4.8966816160
  C         7.3795137656        5.5923914459        4.3051306167
  O         7.0878915549        6.0498775307        3.2172295289
  O         7.6713155331        5.9079661476        5.4327637641
  C         5.7670997501        3.5998885116        4.0285449662
  H         5.3213986487        3.9141566064        3.0479227992
  H         5.2674681673        4.2512628459        4.7962365624
  C         5.3981983184        2.1326041558        4.2856334233
  H         6.1086537903        1.4547207121        3.7203214062
  C         5.5471216838        1.7358093287        5.7738570777
  O         6.0930098665        2.3739905323        6.6558431292
  O         5.0004369016        0.5383927379        5.9799350975
  C         3.9697092364        1.8102436605        3.8148532331
  H         3.9339410069        1.8579877964        2.7124860992
  H         3.8171446292        0.7031919857        4.0364907342
  C         2.8624728526        2.6626397084        4.4334272081
  H         3.1872840111        3.7244636454        4.5462819578
  C         1.6016050856        2.6538732328        3.4440725018
  O         2.0209838249        3.3314305436        2.4292094557
  O         0.5349161355        2.1315623402        3.6705734691
  C         2.3344757849        2.1456577482        5.7659227489
  H         1.9536607661        1.1194184845        5.6869189201
  H         3.1290655978        2.1419193609        6.5214027655
  H         1.5077890884        2.7636102147        6.1337078075
 Cu        19.8994399455        4.2521464761        6.8857579248
 Pb        13.3692433609        4.0319604204        6.3996224261
  O        20.7602507054        6.7035812488       10.7998282809
  H        21.1288560571        5.8167413857       10.9538543153
  H        20.8874104854        7.2260145436       11.5800945306
  O        18.9728418726        4.9784105813        8.6651620220
  H        18.4862554151        4.7567129585        9.4696773107
  H        19.0915964977        5.9556114934        8.6367865462
  O        14.7724996018        2.0647745438        7.4929983575
  H        15.4566139408        2.3968632842        8.0978969436
  H        14.6517741629        1.1391868765        7.6743759311
  O        11.9722107166        5.7033127803        7.9596953534
  H        12.5513921176        6.0230399563        8.6301050284
  H        11.3143059016        6.3392311058        7.7012002198
  O        19.8772351498        6.3640684064        7.0419439103
  H        20.8060106733        6.6809881448        7.0624800988
  H        19.4103436524        6.9953211725        6.4127491076
  O        20.9340580983        2.5192033196        6.9957591056
  H        21.8085646737        2.3720407143        7.3036642268
  H        20.3947688908        1.6911259357        7.1526531772
  O        18.2049911350        0.6941231614        5.1678850957
  H        18.0061883065       -0.0441361477        5.7382577541
  H        17.4466282491        0.8215138757        4.6010432128
  O        14.8054657147        6.1857466605        7.6849329993
  H        15.7268989980        6.2471158530        7.2940920673
  H        14.4849261390        7.0738896731        7.8236291845
  O        11.3505198817        1.2847231445        5.0614061971
  H        11.2664801937        0.4533273046        4.5981851348
  H        10.5699541909        1.3642697756        5.6212099045
  O        23.7906022864        4.9603736612        8.9653731941
  H        24.3924048865        4.4947683234        8.6627990466
  H        24.0001362388        5.6950818350        9.1903405718
  O         9.6006641397        4.4946634266        6.7346127861
  H         9.2416377602        3.6960704064        7.1041054954
  H         8.9701124121        5.2075634166        6.8754229809
  O        11.6878462132        7.6904062631        6.0565868478
  H        11.9954396573        8.3054088586        6.7157792315
  H        10.9126798388        8.0774159981        5.6310376044
  O        16.4019307747        5.9346629213        5.8354908601
  H        17.3062965473        5.8570632543        5.4312630213
  H        16.0183152663        6.7429740240        5.4881860847
  O        12.2746148108       -0.4731618861        7.5464599161
  H        11.8050830071       -1.0653496550        6.9716100099
  H        12.1671889690       -0.8079572595        8.4350430343
  O        19.3414642801        2.4622170042        9.0186669119
  H        19.1842447994        1.5422879931        9.2880220553
  H        19.4168450511        2.9470051123        9.8440514195
  O        20.5889168301        7.8911520869        5.2777457057
  H        21.4229065727        7.7143576188        4.8528243963
  H        20.3699100579        8.8023656313        5.0195398772
  O        13.9317858006        6.9873235189        3.4099412126
  H        14.6368735775        6.9165328177        2.7269007005
  H        13.6404365426        7.8936177577        3.4458249611
  O        12.2735973814        1.4892964559        9.0310174063
  H        13.0017354964        1.6871323306        9.6253435446
  H        11.4934490278        1.3987224428        9.5728142175
  O        14.0985998802        2.5635370962        9.6532524978
  H        14.3981433455        1.8818249515       10.2701430048
  H        14.2569150385        3.4260248510       10.0358221352
  O        16.0977069498        3.8649650260        9.2938840904
  H        17.0000151979        4.1926426656        9.3597490737
  H        15.5682384551        4.6024654529        8.9685124068
  O        14.3612462204        5.5364893021       10.1715513760
  H        13.8296374534        5.1879403107       10.9099245877
  H        14.9078831169        6.2314672771       10.5688933977
  O        21.6944298771        4.0640996661        9.4733470528
  H        22.0851721343        4.8104701403        9.6650263661
  H        21.9532022882        3.4216129702       10.1381052899
     166
 i =        2, time =        0.600, E =     -1041.2813489319
  C        27.7076757030        5.9701036052        6.3969871131
  O        28.0952884201        6.8812372984        7.0965868311
  O        28.2316458070        5.2718390810        5.4605929990
  C        26.2310443366        5.3420320714        6.4571277976
  H        26.3078037981        4.2527525519        6.2342624341
  H        26.0363191855        5.3741833212        7.5604618046
  C        25.2700432451        6.0737317030        5.5790080812
  H        24.3835915736        6.0608308710        6.0491348054
  H        25.5271771262        7.0811627297        5.5298168138
  C        25.2123920487        5.4445545779        4.2569269810
  H        26.1139095043        5.1860109996        3.9077088612
  C        25.0401217851        6.9218600197        2.9046375504
  O        24.6415544512        7.6705854536        3.4498192796
  O        25.3848869793        6.4906314056        2.0674350381
  C        24.1415051290        4.5405956971        3.8837790938
  H        24.1543196624        4.3827851407        2.8919656515
  H        24.3982960867        3.6209085369        4.2923658571
  C        22.7350832988        4.8538693149        4.3686839498
  H        22.5591256049        5.8164738894        4.3844911264
  C        22.5521855174        4.2789737020        5.8188559163
  O        21.7641179792        4.8101280947        6.4825247748
  O        23.1298516575        3.4778014314        6.1357514489
  C        21.7534019549        4.2110685935        3.4077509523
  H        22.1176300877        4.0077311441        2.4909963435
  H        21.4003283478        3.2164268256        3.7928543266
  C        20.4889347341        5.0437304553        3.2234811997
  H        20.1949324799        5.5156015736        4.2079845019
  C        20.8011482666        6.1825569913        2.1976079290
  O        21.2161356286        6.0751217003        1.1168411695
  O        20.6143500359        7.2667422195        2.8821705531
  C        19.2157182079        4.3437733636        2.6470412753
  H        19.4517263391        3.8232153893        1.7085477000
  H        18.4936785686        5.1454027442        2.3490621588
  C        18.5331888635        3.3153933816        3.5701628400
  H        19.1100244098        2.3469089337        3.4673372812
  C        18.6527793946        3.6776121581        5.0401347674
  O        18.7819099312        4.9303765465        5.4529840991
  O        18.8679756153        2.8455483738        5.9742082298
  C        17.0459828927        3.0760456392        3.2503908168
  H        16.9040971278        2.6024737578        2.2515940155
  H        16.6567184104        2.3406581510        3.9704807117
  C        16.2461347866        4.3728761590        3.3000281603
  H        16.8386536192        5.1479667767        3.8455279047
  C        15.9495431454        4.9662782032        1.8576278814
  O        16.2920085202        6.1576894052        1.7515252580
  O        15.3238612420        4.2304550783        1.0855255066
  C        14.8982822240        4.3494488531        4.0367537931
  H        15.2351661434        4.1719425014        5.1273319014
  H        14.5024018799        5.4209073190        3.8644595142
  C        14.2648881856        1.9050718633        3.9468377805
  O        14.1284391982        1.1773693203        2.9503821904
  O        14.5708416115        1.7492683804        5.1322544844
  C        13.8558900159        3.4217848654        3.4517211159
  H        13.9097529026        3.4756337235        2.3065957114
  C        12.3420858662        3.4962584355        3.7694824481
  H        11.8724367869        2.6049956683        3.2462655084
  H        11.9913403499        3.2695747056        4.8411780210
  C        11.6253844168        4.7790901361        3.3432350120
  H        11.9437806420        5.0868223727        2.3233484078
  C        11.8661146912        5.9821824469        4.2999712585
  O        12.1730318917        5.6305357937        5.5337661191
  O        11.6734345687        7.1408562300        3.9814588464
  C        10.0898853991        4.5913798516        3.4159578221
  H         9.8280457784        4.5611594612        4.5082549632
  H         9.6120846727        5.5310148776        2.9911460571
  C         9.4653453953        3.3866569726        2.7273088123
  H         9.7710625815        2.4253185352        3.2137260330
  C         9.8997739229        3.2076242965        1.2270226908
  O         9.7189917249        2.1701230805        0.6129427362
  O        10.4234766821        4.3169077494        0.7825089327
  C         7.9249843905        3.4521095020        2.7076882470
  H         7.5717299200        4.0771000727        1.8539041352
  H         7.5623453394        2.3994001967        2.4711485888
  C         7.2585686425        3.8753078385        3.9918353295
  H         7.8176756259        3.5160499824        4.8944309275
  C         7.3778784606        5.5891070072        4.3041469136
  O         7.0866251734        6.0483754038        3.2195654537
  O         7.6698686428        5.9080018315        5.4309577636
  C         5.7670560576        3.5993854445        4.0274490188
  H         5.3241489404        3.9224123103        3.0449993491
  H         5.2636496613        4.2562843534        4.8050726062
  C         5.3968060638        2.1327907448        4.2847388368
  H         6.1068321179        1.4513336031        3.7200636504
  C         5.5464508861        1.7377197076        5.7744164947
  O         6.0920648807        2.3736613813        6.6556896899
  O         5.0004556779        0.5395070255        5.9810042512
  C         3.9702110966        1.8127177934        3.8147872506
  H         3.9378688738        1.8533923139        2.7169472340
  H         3.8221399897        0.7088838825        4.0304251708
  C         2.8619589278        2.6628321594        4.4316289305
  H         3.1801692092        3.7237109833        4.5430441272
  C         1.6023914371        2.6545079842        3.4443249505
  O         2.0206289029        3.3314095904        2.4262279346
  O         0.5345972858        2.1327931997        3.6690407664
  C         2.3333841419        2.1463617309        5.7684182868
  H         1.9547167068        1.1163299918        5.6864608010
  H         3.1345297194        2.1428821105        6.5162512305
  H         1.5102091644        2.7662770029        6.1270658564
 Cu        19.8996161543        4.2522902043        6.8859195599
 Pb        13.3692016170        4.0318178849        6.3996724125
  O        20.7599022316        6.7027789094       10.7986248471
  H        21.1339459053        5.8159745588       10.9513876694
  H        20.8888141486        7.2212913964       11.5792191643
  O        18.9728544481        4.9779815323        8.6643904052
  H        18.4970463676        4.7612694665        9.4693789647
  H        19.0850254835        5.9605661538        8.6435890059
  O        14.7735586674        2.0629767485        7.4940778198
  H        15.4517084242        2.3998039834        8.0991616441
  H        14.6529748874        1.1373834629        7.6791486349
  O        11.9736780586        5.7024533488        7.9606185437
  H        12.5555503390        6.0153685787        8.6281814330
  H        11.3189942294        6.3468109504        7.7055836809
  O        19.8745335063        6.3637761659        7.0418634894
  H        20.8058418295        6.6790907267        7.0613120536
  H        19.4008205743        7.0000635908        6.4037956528
  O        20.9352884462        2.5184510209        6.9943387308
  H        21.8120604527        2.3684279285        7.2992502075
  H        20.4018828888        1.6978061331        7.1539579889
  O        18.2051757172        0.6936767271        5.1659975880
  H        18.0166502721       -0.0493077368        5.7393523793
  H        17.4484918375        0.8156698225        4.6057274261
  O        14.8053332120        6.1842017186        7.6852111815
  H        15.7270142268        6.2424662012        7.2895491696
  H        14.4898557771        7.0811886148        7.8224660294
  O        11.3489354152        1.2861165878        5.0606205354
  H        11.2730893073        0.4472744185        4.6026282181
  H        10.5681263933        1.3604042534        5.6171412247
  O        23.7905952394        4.9592833735        8.9655953865
  H        24.4091835296        4.4801256666        8.6509851027
  H        24.0042875385        5.7094615686        9.1985537835
  O         9.6002584638        4.4959875346        6.7353981080
  H         9.2378073042        3.6945959542        7.1025628837
  H         8.9789942574        5.2115624676        6.8690543574
  O        11.6881103687        7.6910219596        6.0564402929
  H        11.9937143878        8.3051469841        6.7141740397
  H        10.9067972664        8.0738430154        5.6324651932
  O        16.4010531970        5.9354939939        5.8357597171
  H        17.3074482260        5.8629768236        5.4304436724
  H        16.0142187286        6.7444512155        5.4902800076
  O        12.2768760474       -0.4732210476        7.5472205007
  H        11.8054992805       -1.0665417450        6.9843093956
  H        12.1648414214       -0.8087190116        8.4360785715
  O        19.3433684230        2.4626160829        9.0182469934
  H        19.1892090989        1.5404245530        9.2819833605
  H        19.4109479931        2.9469640160        9.8420469535
  O        20.5876547798        7.8913247470        5.2773881275
  H        21.4283142871        7.7164820152        4.8504918435
  H        20.3608205026        8.8008024527        5.0168649588
  O        13.9325293661        6.9869429774        3.4106102810
  H        14.6375963027        6.9139939150        2.7257943216
  H        13.6440131238        7.9007491546        3.4374096005
  O        12.2742525897        1.4897684567        9.0316980681
  H        12.9993745026        1.6816630320        9.6252017243
  H        11.4911521140        1.3935020837        9.5692629657
  O        14.0973967831        2.5618956394        9.6549673355
  H        14.3977898656        1.8700913550       10.2787288000
  H        14.2545371012        3.4320562904       10.0327573685
  O        16.0971141889        3.8626594960        9.2936961925
  H        17.0014012704        4.1814199950        9.3587798464
  H        15.5739009959        4.6012746102        8.9679512507
  O        14.3640895580        5.5364167934       10.1729991747
  H        13.8275546146        5.1879623397       10.9155352649
  H        14.9104337229        6.2350394804       10.5668788812
  O        21.6928988477        4.0649689750        9.4736008156
  H        22.0844716773        4.8193935032        9.6610805499
  H        21.9482511993        3.4191612697       10.1310604028
     166
 i =        3, time =        0.900, E =     -1041.3426886610
  C        27.7103059631        5.9669171018        6.3971537552
  O        28.0967646362        6.8812709674        7.0970454490
  O        28.2312419606        5.2727505989        5.4589269859
  C        26.2339581058        5.3394534523        6.4584134211
  H        26.3153300891        4.2490880743        6.2324529704
  H        26.0335713755        5.3686292457        7.5645584594
  C        25.2703706901        6.0735856044        5.5798885682
  H        24.3715247694        6.0542865057        6.0485229180
  H        25.5238579913        7.0952295247        5.5259820307
  C        25.2121876589        5.4472079334        4.2566229392
  H        26.1158153027        5.1880731480        3.9024058808
  C        25.0417924981        6.9201282582        2.9080976803
  O        24.6391151665        7.6745822773        3.4513962520
  O        25.3856261197        6.4879490022        2.0644777708
  C        24.1415170078        4.5431366945        3.8835209682
  H        24.1618604693        4.3842648060        2.8821892005
  H        24.3988107865        3.6076190247        4.3016521417
  C        22.7354619738        4.8535383632        4.3691874728
  H        22.5647206667        5.8286785780        4.3847128472
  C        22.5493920227        4.2838863242        5.8175057570
  O        21.7646017142        4.8115710806        6.4848032822
  O        23.1306033944        3.4752957273        6.1358894742
  C        21.7549526254        4.2108297207        3.4078536052
  H        22.1076598041        4.0044645154        2.4856878100
  H        21.3942203956        3.2180058979        3.7908025457
  C        20.4902301413        5.0442108684        3.2249785954
  H        20.1960922741        5.5047708953        4.2065654550
  C        20.8000232583        6.1826510420        2.1993874336
  O        21.2149900719        6.0742697818        1.1161657689
  O        20.6129297865        7.2666032858        2.8816555583
  C        19.2153519539        4.3452170873        2.6479896197
  H        19.4469757010        3.8237131770        1.7132083553
  H        18.5052739244        5.1498993471        2.3553911108
  C        18.5338234789        3.3150600022        3.5682392394
  H        19.1163258643        2.3536418783        3.4642346984
  C        18.6522439647        3.6765633101        5.0411827603
  O        18.7801880921        4.9309621242        5.4529830725
  O        18.8674226057        2.8469443866        5.9734565688
  C        17.0460435470        3.0763756320        3.2503797312
  H        16.8957192445        2.5994729154        2.2514576065
  H        16.6568896050        2.3424386735        3.9657477504
  C        16.2449373618        4.3719336216        3.2995903396
  H        16.8338664157        5.1411199675        3.8437374130
  C        15.9504197746        4.9645261436        1.8581883167
  O        16.2917224530        6.1571045305        1.7504044767
  O        15.3241037440        4.2304592407        1.0843233401
  C        14.8996206141        4.3494747518        4.0344986419
  H        15.2340827444        4.1801261741        5.1272188489
  H        14.4977045184        5.4208532837        3.8688591461
  C        14.2667597125        1.9045581976        3.9457385295
  O        14.1290370175        1.1778453853        2.9503424885
  O        14.5714837023        1.7480485223        5.1339069182
  C        13.8570290003        3.4234619237        3.4535271181
  H        13.9054560909        3.4761981533        2.3130966355
  C        12.3387644814        3.4958802208        3.7675089347
  H        11.8693284755        2.6006049852        3.2428569832
  H        11.9989488240        3.2693652117        4.8348825652
  C        11.6275435758        4.7776847347        3.3444257965
  H        11.9454649049        5.0831131402        2.3306116739
  C        11.8668430248        5.9814361034        4.2999106576
  O        12.1740787068        5.6310661809        5.5347954486
  O        11.6746913571        7.1393526766        3.9812537466
  C        10.0910024327        4.5905397908        3.4156487731
  H         9.8315944013        4.5577904600        4.5144860458
  H         9.6122356646        5.5376275725        2.9860236780
  C         9.4650335653        3.3853082350        2.7288809417
  H         9.7632545663        2.4304261994        3.2209343443
  C         9.9030691353        3.2095581647        1.2295639084
  O         9.7193837191        2.1712097236        0.6138530388
  O        10.4245247460        4.3163359449        0.7796062096
  C         7.9268676475        3.4537966265        2.7100531756
  H         7.5701251755        4.0730851528        1.8532297815
  H         7.5677329077        2.3917844565        2.4721376151
  C         7.2581912323        3.8772211017        3.9914996818
  H         7.8092220150        3.5112111464        4.8942329665
  C         7.3764934915        5.5862669891        4.3020080269
  O         7.0853364820        6.0474793603        3.2214555393
  O         7.6685096866        5.9079611138        5.4294753909
  C         5.7673873006        3.5988773687        4.0258442658
  H         5.3250155100        3.9304890200        3.0433477931
  H         5.2626781443        4.2586452358        4.8127968975
  C         5.3957727599        2.1326732863        4.2835227623
  H         6.1050928120        1.4488827885        3.7210462194
  C         5.5462787284        1.7386328129        5.7750697477
  O         6.0912438885        2.3734965532        6.6556509903
  O         5.0006068395        0.5404828189        5.9826431586
  C         3.9708832701        1.8150953419        3.8145766936
  H         3.9397997445        1.8495148572        2.7209394041
  H         3.8267739425        0.7140847968        4.0247189297
  C         2.8616131349        2.6632770086        4.4298594973
  H         3.1747790822        3.7242978602        4.5389862659
  C         1.6035820389        2.6553858247        3.4442937371
  O         2.0207750224        3.3310712071        2.4233903033
  O         0.5339816074        2.1342031899        3.6676020078
  C         2.3327220697        2.1471707092        5.7709969679
  H         1.9553126222        1.1122701351        5.6871713489
  H         3.1376995022        2.1442954567        6.5123422472
  H         1.5134387363        2.7680344572        6.1190215344
 Cu        19.8997751518        4.2524650965        6.8860612479
 Pb        13.3693200634        4.0314698520        6.3996215794
  O        20.7595533993        6.7024088638       10.7971083186
  H        21.1374856254        5.8156759391       10.9468568128
  H        20.8916555283        7.2147964965       11.5789177660
  O        18.9729860855        4.9770314830        8.6640713794
  H        18.5061794558        4.7663675342        9.4706040875
  H        19.0801145377        5.9621734384        8.6484991215
  O        14.7744643662        2.0619986769        7.4953139483
  H        15.4466932492        2.4030758138        8.0994157842
  H        14.6560770735        1.1334268970        7.6831639220
  O        11.9755464701        5.7022191729        7.9615395622
  H        12.5574936818        6.0114235540        8.6291044922
  H        11.3238444801        6.3574059811        7.7101954245
  O        19.8715918156        6.3645099330        7.0421202532
  H        20.8051273353        6.6761884515        7.0631817413
  H        19.3927539523        7.0044047048        6.3981011602
  O        20.9361338946        2.5171852537        6.9929297249
  H        21.8179509262        2.3645970943        7.2951044113
  H        20.4079798473        1.7063018844        7.1555463045
  O        18.2058520422        0.6931577803        5.1643221982
  H        18.0249924901       -0.0548705499        5.7440545217
  H        17.4498018116        0.8068710280        4.6093700828
  O        14.8056639167        6.1826895678        7.6859260118
  H        15.7259083978        6.2344734397        7.2856698447
  H        14.4977982321        7.0897970373        7.8190344844
  O        11.3471169988        1.2881865893        5.0601438919
  H        11.2784473003        0.4445624090        4.6067870689
  H        10.5660097053        1.3589004547        5.6152344371
  O        23.7901388272        4.9575577478        8.9656892719
  H        24.4327865758        4.4628062522        8.6362749629
  H        24.0135961632        5.7362250227        9.2069094537
  O         9.6001594190        4.4966131817        6.7357993922
  H         9.2328000421        3.6916360705        7.1028168241
  H         8.9871360809        5.2149442914        6.8645253227
  O        11.6880124104        7.6908396671        6.0569420907
  H        11.9912760285        8.3058952777        6.7134631530
  H        10.9019980586        8.0683533877        5.6337064223
  O        16.3999651283        5.9356978515        5.8354757527
  H        17.3072959160        5.8722478470        5.4290138001
  H        16.0130248043        6.7472550691        5.4925735276
  O        12.2790649841       -0.4733994358        7.5485421313
  H        11.8051941661       -1.0676109285        6.9955960095
  H        12.1623285403       -0.8096179736        8.4396169664
  O        19.3449142192        2.4624918622        9.0173873562
  H        19.1923194428        1.5396530845        9.2740185203
  H        19.4062379332        2.9483956943        9.8404848644
  O        20.5868291309        7.8917871673        5.2769138382
  H        21.4332117040        7.7192874343        4.8468658930
  H        20.3521853549        8.8000517417        5.0125344167
  O        13.9335452405        6.9869650063        3.4109882291
  H        14.6361648674        6.9104058085        2.7252873980
  H        13.6491611465        7.9074715745        3.4283236584
  O        12.2747261517        1.4901384462        9.0316235083
  H        12.9964319072        1.6750624154        9.6253445341
  H        11.4879655550        1.3880103459        9.5665220585
  O        14.0958300398        2.5599520854        9.6573215295
  H        14.3984991851        1.8605292807       10.2868584360
  H        14.2523569911        3.4401916623       10.0290538154
  O        16.0969557588        3.8608681587        9.2926995952
  H        17.0018055762        4.1700871836        9.3577893543
  H        15.5795246640        4.6000472600        8.9691290652
  O        14.3657410536        5.5368301688       10.1742710886
  H        13.8238733062        5.1894215962       10.9208213955
  H        14.9118085660        6.2392799838       10.5671166433
  O        21.6907244645        4.0646311923        9.4740217078
  H        22.0853947392        4.8336797054        9.6574669348
  H        21.9447585211        3.4158063543       10.1259726551
     166
 i =        4, time =        1.200, E =     -1041.4050581825
  C        27.7136986180        5.9636387967        6.3968943637
  O        28.0982426576        6.8816146671        7.0970231148
  O        28.2304872705        5.2737631090        5.4579557575
  C        26.2368056428        5.3364490417        6.4599593179
  H        26.3200158243        4.2456719077        6.2319342582
  H        26.0280520988        5.3639132684        7.5694905841
  C        25.2704538427        6.0731246030        5.5810229350
  H        24.3592690494        6.0486060670        6.0480582359
  H        25.5219176122        7.1123118417        5.5233852217
  C        25.2105278710        5.4502704059        4.2561790122
  H        26.1211509065        5.1874771425        3.8980077045
  C        25.0431822871        6.9188762979        2.9124509804
  O        24.6368536357        7.6791141478        3.4538884881
  O        25.3870567879        6.4848448833        2.0599732520
  C        24.1408987197        4.5453164048        3.8825825666
  H        24.1667121213        4.3853404393        2.8719331496
  H        24.3991356312        3.5931189925        4.3128573396
  C        22.7356997038        4.8523894318        4.3689777901
  H        22.5693608548        5.8461682084        4.3848794031
  C        22.5462110390        4.2889340108        5.8166363492
  O        21.7649092018        4.8127053799        6.4877086386
  O        23.1320231590        3.4719596567        6.1370641564
  C        21.7561173544        4.2107613153        3.4089325556
  H        22.0997698086        4.0023320333        2.4787346206
  H        21.3880279568        3.2229812864        3.7872508378
  C        20.4910154624        5.0444448200        3.2259650574
  H        20.1981632108        5.4952535482        4.2018721806
  C        20.7996638891        6.1825997711        2.2018906853
  O        21.2137253109        6.0736816470        1.1159534681
  O        20.6123560193        7.2670063499        2.8808037605
  C        19.2157674260        4.3467992580        2.6489312812
  H        19.4440299183        3.8262915711        1.7164773798
  H        18.5170040631        5.1540590641        2.3611899364
  C        18.5340545414        3.3146119992        3.5667703200
  H        19.1231003802        2.3581945182        3.4601578244
  C        18.6509048349        3.6753515779        5.0421015345
  O        18.7785781187        4.9312130693        5.4526161541
  O        18.8669434294        2.8479708563        5.9726111865
  C        17.0462937868        3.0767673201        3.2499739414
  H        16.8879156313        2.5973374158        2.2529840002
  H        16.6584645090        2.3445870166        3.9659597960
  C        16.2438400748        4.3712571537        3.2982545073
  H        16.8295042869        5.1316609688        3.8403302353
  C        15.9514354040        4.9626029788        1.8590854411
  O        16.2914417947        6.1568313601        1.7490075724
  O        15.3241142045        4.2304304735        1.0824311012
  C        14.8999245252        4.3500857431        4.0318397265
  H        15.2307349989        4.1877886902        5.1261841646
  H        14.4921281776        5.4203139130        3.8735326776
  C        14.2677585024        1.9035145730        3.9442680885
  O        14.1298992789        1.1789055081        2.9510633938
  O        14.5722080824        1.7463573938        5.1352883995
  C        13.8580671215        3.4254554884        3.4553642917
  H        13.9025996715        3.4756559765        2.3214553196
  C        12.3352874286        3.4955891950        3.7653442539
  H        11.8664283367        2.6000874041        3.2405137531
  H        12.0064725371        3.2685720979        4.8295880589
  C        11.6303707114        4.7768826988        3.3453575008
  H        11.9457644805        5.0791269316        2.3369746320
  C        11.8670088494        5.9797747402        4.3000690450
  O        12.1749831625        5.6312954016        5.5363018282
  O        11.6759528898        7.1376478365        3.9806351276
  C        10.0917598214        4.5898499924        3.4150441615
  H         9.8347964462        4.5547392297        4.5181830074
  H         9.6112130950        5.5435306453        2.9814193047
  C         9.4655713021        3.3842084253        2.7309003056
  H         9.7591623014        2.4323478430        3.2273746906
  C         9.9055258148        3.2119250035        1.2316157293
  O         9.7204932078        2.1715915710        0.6151684294
  O        10.4250041581        4.3163056505        0.7770189968
  C         7.9279550347        3.4550501314        2.7124272337
  H         7.5677550228        4.0714712539        1.8533009787
  H         7.5757732602        2.3840749010        2.4715478110
  C         7.2574788038        3.8784857117        3.9910059896
  H         7.8001725166        3.5067662265        4.8922587112
  C         7.3752392105        5.5831738660        4.2988571879
  O         7.0830854527        6.0466379855        3.2241927847
  O         7.6672600033        5.9085261037        5.4275064256
  C         5.7674188030        3.5977547038        4.0235198255
  H         5.3254537905        3.9393278490        3.0426466729
  H         5.2618395167        4.2597274968        4.8177755273
  C         5.3943887921        2.1323421171        4.2821298587
  H         6.1014530919        1.4484218075        3.7217128940
  C         5.5463734143        1.7387805637        5.7760160436
  O         6.0900595923        2.3731194047        6.6559004374
  O         5.0005902928        0.5410099983        5.9833902400
  C         3.9714688377        1.8175512023        3.8149918274
  H         3.9397857525        1.8459853862        2.7263191623
  H         3.8334701773        0.7181213632        4.0182286696
  C         2.8616014052        2.6633252696        4.4283724249
  H         3.1695310371        3.7260059227        4.5369970713
  C         1.6045126637        2.6566289698        3.4447629292
  O         2.0213659185        3.3309926404        2.4211954312
  O         0.5333593844        2.1359658363        3.6661674137
  C         2.3321994746        2.1481498744        5.7737224941
  H         1.9556954375        1.1057004970        5.6885360029
  H         3.1397615172        2.1436455965        6.5080437781
  H         1.5137164142        2.7685367512        6.1116285186
 Cu        19.8998492539        4.2527098976        6.8861498325
 Pb        13.3693544594        4.0311045391        6.3994916606
  O        20.7591992554        6.7018859994       10.7951915132
  H        21.1397633044        5.8169689005       10.9454194248
  H        20.8938924830        7.2062196284       11.5789183952
  O        18.9729611914        4.9763470847        8.6642335461
  H        18.5161454800        4.7717803359        9.4710462275
  H        19.0740478764        5.9619469827        8.6520998537
  O        14.7761542210        2.0610588589        7.4960142688
  H        15.4424594908        2.4095671346        8.1002308147
  H        14.6601486626        1.1268432314        7.6860301830
  O        11.9773700444        5.7020897014        7.9623475854
  H        12.5635460342        6.0078494617        8.6313396942
  H        11.3244696307        6.3688217766        7.7115856402
  O        19.8688560845        6.3645717026        7.0418043922
  H        20.8047459470        6.6764177743        7.0633300371
  H        19.3886305187        7.0089957459        6.3910721507
  O        20.9372098457        2.5156195289        6.9909266242
  H        21.8247520084        2.3622136698        7.2899566130
  H        20.4137254191        1.7124004329        7.1577113433
  O        18.2062335700        0.6922272416        5.1633383659
  H        18.0331887726       -0.0621803653        5.7471848864
  H        17.4502373256        0.7966157494        4.6116844554
  O        14.8063435554        6.1815648086        7.6864141401
  H        15.7269461702        6.2248200786        7.2834139745
  H        14.5070362047        7.0982183813        7.8175683764
  O        11.3458363618        1.2910272524        5.0602455326
  H        11.2870168030        0.4411374464        4.6096945678
  H        10.5644147931        1.3597502250        5.6139644821
  O        23.7896055320        4.9554341114        8.9659535694
  H        24.4587094290        4.4467632230        8.6189013568
  H        24.0248964075        5.7682129206        9.2170860639
  O         9.5996558866        4.4974880959        6.7370879526
  H         9.2266156424        3.6881341838        7.1036853547
  H         8.9921634623        5.2162679296        6.8588521722
  O        11.6886047929        7.6897847886        6.0577447783
  H        11.9894165952        8.3080630587        6.7125060003
  H        10.8987002801        8.0601584647        5.6375223271
  O        16.3994050347        5.9360240019        5.8349819865
  H        17.3079341907        5.8806643640        5.4289782722
  H        16.0112993391        6.7514791259        5.4958086330
  O        12.2811743262       -0.4734605046        7.5504598238
  H        11.8025838332       -1.0703750962        7.0046962456
  H        12.1603224849       -0.8127832976        8.4449443660
  O        19.3471312067        2.4621626495        9.0161925518
  H        19.1958303735        1.5397174858        9.2629346458
  H        19.3998753374        2.9533749575        9.8401797987
  O        20.5854939203        7.8918903339        5.2761595967
  H        21.4377091591        7.7241315864        4.8434974564
  H        20.3431943877        8.8042988417        5.0075979022
  O        13.9346708860        6.9864518277        3.4112915097
  H        14.6336579875        6.9071766238        2.7213681484
  H        13.6543637888        7.9168808758        3.4214433167
  O        12.2748667762        1.4909114056        9.0315082807
  H        12.9953368789        1.6692725010        9.6255287051
  H        11.4829118672        1.3842038168        9.5636652967
  O        14.0944394606        2.5570034846        9.6598502085
  H        14.3997741160        1.8525617560       10.2958477205
  H        14.2502303713        3.4482325186       10.0292242111
  O        16.0971002505        3.8594523060        9.2914877356
  H        16.9993166990        4.1600531994        9.3545401180
  H        15.5832748986        4.5992632305        8.9704431359
  O        14.3669914037        5.5370791962       10.1754803523
  H        13.8186044469        5.1909510320       10.9246935282
  H        14.9120272178        6.2423731874       10.5680712753
  O        21.6887187350        4.0643421353        9.4745693048
  H        22.0883712036        4.8510223734        9.6566905385
  H        21.9426048489        3.4138411754       10.1197318919
     166
 i =        5, time =        1.500, E =     -1041.4661699641
  C        27.7165533636        5.9600283443        6.3969564498
  O        28.0998687112        6.8817862337        7.0964984321
  O        28.2299389138        5.2745479001        5.4570521058
  C        26.2395926677        5.3332205168        6.4621391340
  H        26.3259234579        4.2420887114        6.2319748694
  H        26.0225831665        5.3595677936        7.5737945297
  C        25.2704570521        6.0728031863        5.5817629408
  H        24.3464948788        6.0446081907        6.0490506336
  H        25.5194029393        7.1318567844        5.5206402933
  C        25.2092528839        5.4539799363        4.2560559298
  H        26.1301633597        5.1883627078        3.8927315760
  C        25.0442677421        6.9165081143        2.9172978080
  O        24.6341329316        7.6853056174        3.4576258980
  O        25.3885854603        6.4812022292        2.0540092182
  C        24.1402501270        4.5481204427        3.8820364878
  H        24.1729984080        4.3856823185        2.8586669727
  H        24.3998772744        3.5741636951        4.3235749198
  C        22.7367637543        4.8503695740        4.3687169000
  H        22.5750516475        5.8653155442        4.3849224647
  C        22.5428014204        4.2946744393        5.8156699546
  O        21.7652718941        4.8140830617        6.4907222626
  O        23.1346492249        3.4675046957        6.1384633034
  C        21.7566911473        4.2105981584        3.4097142842
  H        22.0944312012        3.9990136877        2.4680010844
  H        21.3828483897        3.2288787723        3.7817600149
  C        20.4916485713        5.0446869149        3.2268506416
  H        20.1981103193        5.4852714760        4.1969843418
  C        20.7999117845        6.1830012225        2.2051251945
  O        21.2126109528        6.0734746020        1.1155685430
  O        20.6124653512        7.2672445672        2.8799091180
  C        19.2160839457        4.3488928762        2.6506356888
  H        19.4429105260        3.8256411859        1.7213103820
  H        18.5306704354        5.1565170303        2.3656409270
  C        18.5339758826        3.3146011752        3.5652518138
  H        19.1297951051        2.3618940673        3.4548957039
  C        18.6499656471        3.6732807744        5.0437014011
  O        18.7765796576        4.9315277891        5.4519737403
  O        18.8665646294        2.8481697606        5.9712627715
  C        17.0456319624        3.0765571176        3.2493434412
  H        16.8837995997        2.5936974512        2.2549364237
  H        16.6590734442        2.3458921411        3.9673904161
  C        16.2421334127        4.3703073454        3.2967956878
  H        16.8269507860        5.1219715687        3.8393734267
  C        15.9522265704        4.9611627033        1.8600661794
  O        16.2916839547        6.1567487446        1.7476995476
  O        15.3246257564        4.2303883029        1.0804366973
  C        14.8997445287        4.3506872283        4.0288566197
  H        15.2266765536        4.1966806470        5.1224098179
  H        14.4862970159        5.4197797422        3.8793272671
  C        14.2691704974        1.9035239446        3.9430357336
  O        14.1310395055        1.1797198941        2.9518721213
  O        14.5726490513        1.7446219735        5.1371646960
  C        13.8589616439        3.4273711269        3.4575956439
  H        13.8996263995        3.4768588048        2.3304367742
  C        12.3319330141        3.4954585707        3.7635551386
  H        11.8647656170        2.6000390011        3.2397713460
  H        12.0145189048        3.2684439595        4.8219509479
  C        11.6327677233        4.7758478072        3.3464935851
  H        11.9469913626        5.0754557422        2.3439107651
  C        11.8673878545        5.9787694962        4.3001976306
  O        12.1759722201        5.6311044208        5.5371307478
  O        11.6772329983        7.1362737420        3.9801364634
  C        10.0924289259        4.5896988614        3.4146698166
  H         9.8387661357        4.5520571700        4.5211727229
  H         9.6113501606        5.5463358898        2.9764477723
  C         9.4663501763        3.3819479070        2.7325789306
  H         9.7556299460        2.4345063576        3.2336484579
  C         9.9081377156        3.2146992034        1.2335163339
  O         9.7218807766        2.1721906753        0.6159674308
  O        10.4253539326        4.3164223597        0.7740893171
  C         7.9294932727        3.4555289993        2.7144157355
  H         7.5641061867        4.0699283565        1.8531398633
  H         7.5870595468        2.3811386354        2.4708587990
  C         7.2570582529        3.8800633937        3.9916321775
  H         7.7934090594        3.5018508767        4.8900321569
  C         7.3741925617        5.5797653423        4.2955519032
  O         7.0805707323        6.0461457710        3.2262922068
  O         7.6659804602        5.9096684382        5.4269921630
  C         5.7674188534        3.5964719079        4.0212746366
  H         5.3256970555        3.9461378784        3.0442822464
  H         5.2640508110        4.2586880855        4.8234203682
  C         5.3926512210        2.1323281442        4.2810577570
  H         6.0966863808        1.4488563354        3.7226191079
  C         5.5462043450        1.7387813727        5.7768737311
  O         6.0885276752        2.3730556293        6.6564747293
  O         5.0005946364        0.5418773223        5.9841098571
  C         3.9715854332        1.8192432571        3.8161636698
  H         3.9385383623        1.8419517549        2.7313132181
  H         3.8429186070        0.7212915657        4.0139088808
  C         2.8620113465        2.6631640033        4.4277676022
  H         3.1652573638        3.7269739347        4.5328064881
  C         1.6057557090        2.6584984527        3.4445544326
  O         2.0217616879        3.3313713378        2.4186152091
  O         0.5320399885        2.1380123226        3.6643163469
  C         2.3318041752        2.1490875201        5.7763370263
  H         1.9549598017        1.1001220776        5.6886046186
  H         3.1405370451        2.1447037459        6.5021347403
  H         1.5135098092        2.7700033570        6.1041226575
 Cu        19.8999009534        4.2528096316        6.8862613805
 Pb        13.3693555647        4.0306794191        6.3992974815
  O        20.7582478187        6.7018592754       10.7931586180
  H        21.1433616069        5.8180024617       10.9460739097
  H        20.8972466288        7.1990621310       11.5772766914
  O        18.9728277182        4.9755728826        8.6642593946
  H        18.5252518463        4.7770563721        9.4723565405
  H        19.0692279766        5.9597140327        8.6547408892
  O        14.7785107656        2.0598145703        7.4965925549
  H        15.4366477574        2.4136596154        8.1018299488
  H        14.6661034342        1.1189639639        7.6889324189
  O        11.9794955296        5.7021013367        7.9632234925
  H        12.5703611706        6.0070297880        8.6340099396
  H        11.3274794766        6.3799686868        7.7138540221
  O        19.8664377330        6.3647869945        7.0415022322
  H        20.8043511823        6.6768341806        7.0640957863
  H        19.3852401088        7.0110164708        6.3841071279
  O        20.9377888829        2.5144325531        6.9895806632
  H        21.8338077819        2.3622019741        7.2867127728
  H        20.4193530029        1.7194356243        7.1595024805
  O        18.2065389453        0.6917940263        5.1624044495
  H        18.0390428151       -0.0683745356        5.7487129899
  H        17.4520433603        0.7853671539        4.6109141533
  O        14.8066280774        6.1806515252        7.6858812016
  H        15.7252122053        6.2180210680        7.2779791444
  H        14.5140914292        7.1082846682        7.8128634181
  O        11.3446752715        1.2942318358        5.0605067993
  H        11.2977531220        0.4377267372        4.6113696186
  H        10.5610202913        1.3631688708        5.6106947378
  O        23.7888880113        4.9529741243        8.9663341001
  H        24.4863182316        4.4290990395        8.6012228058
  H        24.0403969476        5.8053248985        9.2260226236
  O         9.5999998067        4.4982844509        6.7383867132
  H         9.2204514107        3.6857240516        7.1040633646
  H         8.9956495618        5.2192308355        6.8537320899
  O        11.6892992533        7.6889862658        6.0586013478
  H        11.9889157156        8.3077155185        6.7143326539
  H        10.8979657386        8.0517389711        5.6405719522
  O        16.3989269351        5.9365049590        5.8343301493
  H        17.3077523243        5.8869200534        5.4284210271
  H        16.0093874928        6.7560880951        5.4999231532
  O        12.2835659396       -0.4736314503        7.5526121179
  H        11.8005519857       -1.0733129409        7.0128763729
  H        12.1581510447       -0.8187785733        8.4509298141
  O        19.3493052510        2.4613138972        9.0147806831
  H        19.1983415740        1.5408670599        9.2544118923
  H        19.3962338297        2.9564239669        9.8399512321
  O        20.5844363068        7.8913159226        5.2749223652
  H        21.4406084254        7.7273986333        4.8387530275
  H        20.3340674963        8.8084850165        5.0012824891
  O        13.9361292320        6.9859520776        3.4117347279
  H        14.6333638658        6.9053896222        2.7162950272
  H        13.6586793485        7.9229764955        3.4171758504
  O        12.2744866616        1.4913867261        9.0314486127
  H        12.9938337310        1.6659500346        9.6276593686
  H        11.4782570717        1.3808889854        9.5580286876
  O        14.0937228133        2.5539128539        9.6618224094
  H        14.4034769016        1.8432775095       10.3066215907
  H        14.2494451715        3.4540473003       10.0289180020
  O        16.0971926466        3.8577558098        9.2902628733
  H        16.9981307485        4.1509797426        9.3518757922
  H        15.5869603018        4.6003372119        8.9709060942
  O        14.3680678918        5.5373035138       10.1767460283
  H        13.8129284528        5.1921746548       10.9291817249
  H        14.9112565594        6.2467004443       10.5715825702
  O        21.6867179491        4.0636955991        9.4753396042
  H        22.0930701998        4.8681734836        9.6540479847
  H        21.9425913239        3.4119545122       10.1145318199
     166
 i =        6, time =        1.800, E =     -1041.5214292779
  C        27.7187750229        5.9559960172        6.3971309541
  O        28.1017709491        6.8829126290        7.0957841669
  O        28.2294516482        5.2750031118        5.4556754566
  C        26.2427850801        5.3297495610        6.4645207010
  H        26.3312487316        4.2374083276        6.2338461303
  H        26.0179971145        5.3554004181        7.5788443217
  C        25.2706626891        6.0720478754        5.5826617497
  H        24.3324830410        6.0421303922        6.0519484472
  H        25.5155420721        7.1522163555        5.5192174425
  C        25.2077974031        5.4574340018        4.2554452958
  H        26.1404432492        5.1876392980        3.8892373864
  C        25.0449773071        6.9140262865        2.9231686060
  O        24.6312089028        7.6919846894        3.4616496742
  O        25.3901631355        6.4770878724        2.0468664176
  C        24.1397545002        4.5503493329        3.8816613498
  H        24.1783461974        4.3875047952        2.8412808987
  H        24.3991579472        3.5564022791        4.3353612267
  C        22.7382961222        4.8489684474        4.3684750147
  H        22.5789706772        5.8857489989        4.3859691446
  C        22.5390318988        4.3010651215        5.8137620967
  O        21.7654227739        4.8159395738        6.4940016575
  O        23.1381790148        3.4615859419        6.1400131086
  C        21.7570102276        4.2098827676        3.4107955673
  H        22.0907483642        3.9974585321        2.4550151587
  H        21.3775127318        3.2349509237        3.7773831060
  C        20.4927837533        5.0446927375        3.2276005562
  H        20.1978742061        5.4751526111        4.1930240220
  C        20.7993016255        6.1830823269        2.2089440196
  O        21.2123063604        6.0727546831        1.1141406711
  O        20.6124083125        7.2672778020        2.8791484334
  C        19.2168449901        4.3514269046        2.6519397460
  H        19.4429887001        3.8273646296        1.7264530754
  H        18.5462458933        5.1582364058        2.3727108318
  C        18.5337098754        3.3149302928        3.5638911173
  H        19.1348006062        2.3664881156        3.4506018958
  C        18.6495081029        3.6712621399        5.0450046701
  O        18.7746792239        4.9322164922        5.4515805645
  O        18.8661708233        2.8481795307        5.9699272695
  C        17.0454010430        3.0759993799        3.2484819580
  H        16.8789456327        2.5894907304        2.2585647817
  H        16.6574785746        2.3483603405        3.9665541888
  C        16.2407302298        4.3693178651        3.2945383410
  H        16.8242846170        5.1120022026        3.8365931920
  C        15.9519103147        4.9590055682        1.8614027578
  O        16.2919881543        6.1567552177        1.7465054098
  O        15.3250513914        4.2300544301        1.0787725304
  C        14.8998604075        4.3511672187        4.0261826542
  H        15.2206568743        4.2074966902        5.1183445378
  H        14.4799125114        5.4170855412        3.8870639597
  C        14.2709078217        1.9034125338        3.9414091491
  O        14.1317917483        1.1805550962        2.9528906618
  O        14.5725331241        1.7428140924        5.1388165489
  C        13.8599554314        3.4292685591        3.4599973025
  H        13.8983503995        3.4802098056        2.3399630880
  C        12.3283278604        3.4946526722        3.7618039448
  H        11.8636954637        2.6009395563        3.2392320310
  H        12.0234193043        3.2719653502        4.8158326682
  C        11.6347897045        4.7751035229        3.3479721632
  H        11.9481213169        5.0706586152        2.3497073058
  C        11.8683314491        5.9779120097        4.3005108413
  O        12.1773380897        5.6310009681        5.5375586993
  O        11.6785399780        7.1349804537        3.9795753248
  C        10.0931257058        4.5896092636        3.4139298934
  H         9.8425786381        4.5491495251        4.5215253671
  H         9.6136537777        5.5505484311        2.9710918119
  C         9.4675984324        3.3794738344        2.7333800252
  H         9.7507473017        2.4380057686        3.2395879645
  C         9.9104080747        3.2173993109        1.2356367875
  O         9.7230809254        2.1725239396        0.6169644083
  O        10.4257153516        4.3169593140        0.7713761409
  C         7.9307739294        3.4556931228        2.7170939640
  H         7.5606378285        4.0682946656        1.8528955415
  H         7.5983477546        2.3761696380        2.4685278900
  C         7.2567911707        3.8817533149        3.9918303346
  H         7.7862498788        3.4969237377        4.8867560819
  C         7.3738939585        5.5757517815        4.2916895428
  O         7.0785966502        6.0452358682        3.2281834074
  O         7.6648958599        5.9105298154        5.4267600459
  C         5.7667208532        3.5955481474        4.0194720532
  H         5.3249841105        3.9548566925        3.0458261165
  H         5.2668757798        4.2594112152        4.8277733900
  C         5.3907345411        2.1321542260        4.2805776395
  H         6.0936130649        1.4474736062        3.7241927029
  C         5.5458658003        1.7389437413        5.7773164397
  O         6.0874027241        2.3728962724        6.6567639941
  O         5.0009166605        0.5421804954        5.9852536281
  C         3.9711955707        1.8202681442        3.8174193778
  H         3.9382820668        1.8377264335        2.7339833432
  H         3.8512146772        0.7224297331        4.0095819305
  C         2.8625964841        2.6633946907        4.4268772105
  H         3.1625256995        3.7286106184        4.5312037247
  C         1.6069744692        2.6608136743        3.4441722690
  O         2.0221905251        3.3321868527        2.4163803395
  O         0.5310784898        2.1393455913        3.6621176529
  C         2.3318856220        2.1497556228        5.7793159317
  H         1.9550083497        1.0962772211        5.6884030955
  H         3.1403908189        2.1470954609        6.4965254312
  H         1.5116376617        2.7725984255        6.0975009392
 Cu        19.8999257429        4.2528387704        6.8868336685
 Pb        13.3693152201        4.0304166713        6.3990718725
  O        20.7579212518        6.7023623191       10.7904497480
  H        21.1447153567        5.8208223483       10.9450081077
  H        20.9003687797        7.1917532061       11.5768018038
  O        18.9723536891        4.9756961707        8.6646105437
  H        18.5330007162        4.7810438911        9.4779859745
  H        19.0648434575        5.9573841856        8.6568500025
  O        14.7806442547        2.0588838800        7.4967823774
  H        15.4306656534        2.4149358836        8.1043143844
  H        14.6718233289        1.1133797079        7.6920445919
  O        11.9819968862        5.7016573606        7.9642503754
  H        12.5768267535        6.0070082771        8.6389967860
  H        11.3319450856        6.3923557912        7.7143631163
  O        19.8640803271        6.3647620164        7.0403986333
  H        20.8025681120        6.6768615725        7.0640561356
  H        19.3840919209        7.0126694527        6.3804164981
  O        20.9387523638        2.5132204191        6.9885168056
  H        21.8444018727        2.3621762763        7.2861782266
  H        20.4214575186        1.7252189592        7.1596996520
  O        18.2075690794        0.6901520894        5.1611969530
  H        18.0428631688       -0.0745765905        5.7491818114
  H        17.4550128605        0.7705117419        4.6105849460
  O        14.8070419608        6.1793708757        7.6852092816
  H        15.7223922072        6.2113065972        7.2706775983
  H        14.5200777357        7.1191267983        7.8075303141
  O        11.3438750484        1.2979699539        5.0611561102
  H        11.3108304059        0.4338267310        4.6122650673
  H        10.5567073130        1.3657697101        5.6074447486
  O        23.7876816171        4.9505435715        8.9665869937
  H        24.5148855858        4.4127938489        8.5831249760
  H        24.0571934978        5.8435588314        9.2371006302
  O         9.6000166224        4.4989798089        6.7393203295
  H         9.2121333844        3.6844227022        7.1052844439
  H         8.9978485959        5.2230140530        6.8487001782
  O        11.6907141174        7.6878366461        6.0587799292
  H        11.9898711107        8.3082012859        6.7133013439
  H        10.8979213796        8.0407222489        5.6423262177
  O        16.3987367638        5.9377375381        5.8343595590
  H        17.3101932306        5.8940071379        5.4280105220
  H        16.0074787989        6.7603910893        5.5033812125
  O        12.2858329742       -0.4741779882        7.5551536587
  H        11.7985116039       -1.0779947285        7.0200940158
  H        12.1581648041       -0.8263659570        8.4560536516
  O        19.3505232834        2.4606351815        9.0135513297
  H        19.2006987679        1.5434574784        9.2468817519
  H        19.3916137161        2.9580899318        9.8391805493
  O        20.5835180149        7.8909690658        5.2742553353
  H        21.4433816441        7.7318921740        4.8335104536
  H        20.3249567412        8.8120303416        4.9922609243
  O        13.9376770239        6.9858012244        3.4117187399
  H        14.6336518121        6.9037288128        2.7129639308
  H        13.6632115555        7.9290133513        3.4130109394
  O        12.2738009791        1.4921003314        9.0316721874
  H        12.9926046742        1.6662290753        9.6305199182
  H        11.4699163703        1.3781098808        9.5496477454
  O        14.0928006149        2.5509946740        9.6638785191
  H        14.4063222017        1.8371193347       10.3168719509
  H        14.2474892859        3.4611772415       10.0305895698
  O        16.0972530597        3.8559888560        9.2891953452
  H        16.9965897101        4.1437192183        9.3484952833
  H        15.5883018276        4.6036880634        8.9717903804
  O        14.3695099137        5.5369858539       10.1777583683
  H        13.8074276420        5.1891610219       10.9336246037
  H        14.9068538387        6.2525771888       10.5767317294
  O        21.6846459887        4.0625297440        9.4763367341
  H        22.0980708890        4.8855346824        9.6545381234
  H        21.9423912402        3.4139472731       10.1097443387
     166
 i =        7, time =        2.100, E =     -1041.5704947404
  C        27.7211121311        5.9530599573        6.3968389907
  O        28.1044678714        6.8835489264        7.0952673892
  O        28.2289945698        5.2748100092        5.4547016848
  C        26.2461609548        5.3263658338        6.4675904979
  H        26.3379506441        4.2349369418        6.2344986722
  H        26.0123434384        5.3504664442        7.5844465540
  C        25.2709594832        6.0715155219        5.5838579642
  H        24.3145738097        6.0407605484        6.0541232607
  H        25.5126745842        7.1732744436        5.5162847694
  C        25.2071089894        5.4605342520        4.2545242894
  H        26.1527283447        5.1862633570        3.8876478698
  C        25.0465243795        6.9108029379        2.9294845927
  O        24.6278139769        7.7000329402        3.4663445905
  O        25.3920644424        6.4727021905        2.0395979801
  C        24.1384110350        4.5522854491        3.8812338277
  H        24.1822131032        4.3903992965        2.8248956987
  H        24.3960160443        3.5419481330        4.3458976163
  C        22.7397839050        4.8485132746        4.3682189058
  H        22.5811243643        5.9075591859        4.3878382711
  C        22.5351299984        4.3083170845        5.8115028074
  O        21.7645924101        4.8185578006        6.4979604075
  O        23.1425980675        3.4549213162        6.1425159976
  C        21.7572057092        4.2092842898        3.4122786490
  H        22.0892073623        3.9993721769        2.4400676834
  H        21.3723547787        3.2399159028        3.7723477000
  C        20.4932195178        5.0442875903        3.2283899084
  H        20.1972296118        5.4642913829        4.1903643860
  C        20.7986022072        6.1834402879        2.2138922713
  O        21.2127375646        6.0717221145        1.1123100704
  O        20.6122996715        7.2674137090        2.8785309751
  C        19.2171923087        4.3533586889        2.6534842921
  H        19.4450802149        3.8308878871        1.7314475526
  H        18.5601222924        5.1602680994        2.3787831714
  C        18.5335951644        3.3163865571        3.5628645025
  H        19.1421678647        2.3708122718        3.4467473176
  C        18.6500440561        3.6694033217        5.0458860857
  O        18.7723282203        4.9332145495        5.4508506909
  O        18.8654611023        2.8482916539        5.9680204584
  C        17.0454363974        3.0760731946        3.2472473599
  H        16.8741482708        2.5879272282        2.2624286533
  H        16.6581077668        2.3492205214        3.9676600384
  C        16.2395170581        4.3678881362        3.2925981514
  H        16.8180787381        5.1014390425        3.8321405483
  C        15.9511065730        4.9563430816        1.8623689685
  O        16.2918587714        6.1569012486        1.7452433415
  O        15.3257043648        4.2299402574        1.0770663012
  C        14.8998211081        4.3524923418        4.0233820925
  H        15.2181483974        4.2178160672        5.1136339337
  H        14.4747735152        5.4107988362        3.8968531521
  C        14.2718782448        1.9030479657        3.9397578331
  O        14.1326647927        1.1809339545        2.9533782287
  O        14.5720001373        1.7406395425        5.1411444214
  C        13.8616617792        3.4322796278        3.4630733828
  H        13.8941816814        3.4832957529        2.3503061853
  C        12.3250034503        3.4939576932        3.7602740478
  H        11.8638617548        2.6027126620        3.2401626629
  H        12.0341699719        3.2757517629        4.8109861856
  C        11.6367239007        4.7747438347        3.3497704156
  H        11.9486409151        5.0651333114        2.3559487090
  C        11.8685500759        5.9763952130        4.3002965227
  O        12.1785739463        5.6310931968        5.5384463005
  O        11.6795332220        7.1331398014        3.9791325381
  C        10.0938057834        4.5899943470        3.4130206258
  H         9.8446131279        4.5464251112        4.5220593144
  H         9.6174585989        5.5561862522        2.9664959758
  C         9.4690044213        3.3772209255        2.7342062780
  H         9.7460419785        2.4417242940        3.2450991639
  C         9.9131348011        3.2201440371        1.2372837328
  O         9.7242329617        2.1735233730        0.6170266071
  O        10.4257637518        4.3174364985        0.7691185732
  C         7.9318722108        3.4553874313        2.7196315077
  H         7.5559381769        4.0648286598        1.8519088215
  H         7.6075390124        2.3708823634        2.4656803234
  C         7.2561686834        3.8836530258        3.9921173640
  H         7.7794451587        3.4936799623        4.8838484026
  C         7.3739235046        5.5715953048        4.2885604912
  O         7.0772220126        6.0448052527        3.2296946273
  O         7.6641520245        5.9118024066        5.4261194489
  C         5.7665499378        3.5950116141        4.0173466897
  H         5.3255846165        3.9644894494        3.0466978729
  H         5.2687011847        4.2582042476        4.8301964230
  C         5.3894624982        2.1320739843        4.2796477318
  H         6.0912029081        1.4453554489        3.7258111905
  C         5.5453583937        1.7384553854        5.7774993748
  O         6.0864043814        2.3730279462        6.6564414696
  O         5.0012260892        0.5431637521        5.9866804001
  C         3.9699090646        1.8203217292        3.8181786021
  H         3.9403504230        1.8340546106        2.7353801481
  H         3.8604524427        0.7230130412        4.0067812609
  C         2.8628206654        2.6631247052        4.4260391779
  H         3.1608997003        3.7276209923        4.5285709210
  C         1.6081743244        2.6637186384        3.4439199924
  O         2.0224753052        3.3331706285        2.4138794087
  O         0.5302810668        2.1410644834        3.6599124902
  C         2.3313823347        2.1504129351        5.7815310654
  H         1.9545328316        1.0939410242        5.6870105430
  H         3.1388335978        2.1502960478        6.4906769727
  H         1.5094861726        2.7761655869        6.0919231160
 Cu        19.9000550051        4.2529552723        6.8872826718
 Pb        13.3692911011        4.0299478810        6.3986014242
  O        20.7575707592        6.7027191546       10.7875413303
  H        21.1461942509        5.8249165391       10.9445385290
  H        20.9039190137        7.1862716384       11.5794246195
  O        18.9722972493        4.9763261990        8.6648663767
  H        18.5400481781        4.7867109340        9.4839316559
  H        19.0603095129        5.9587628375        8.6603202769
  O        14.7817300922        2.0583924952        7.4974469972
  H        15.4253444390        2.4146678189        8.1089211486
  H        14.6765269914        1.1075355629        7.6979580110
  O        11.9838892420        5.7017548074        7.9651490957
  H        12.5863275311        6.0071741640        8.6449036041
  H        11.3323102786        6.4049093413        7.7155507673
  O        19.8611326748        6.3646900274        7.0397805915
  H        20.7995765355        6.6762707575        7.0653362961
  H        19.3862926114        7.0109148961        6.3745312437
  O        20.9393973235        2.5117820833        6.9871671853
  H        21.8531316373        2.3643691722        7.2878103827
  H        20.4247076068        1.7311309983        7.1583849713
  O        18.2086853206        0.6881393795        5.1602478418
  H        18.0438201239       -0.0799488577        5.7505842230
  H        17.4564077789        0.7529805415        4.6117820986
  O        14.8075749340        6.1776190402        7.6846423742
  H        15.7179979062        6.2039202164        7.2657116446
  H        14.5259101751        7.1302748273        7.8055446990
  O        11.3431736833        1.3022769041        5.0613909078
  H        11.3241561723        0.4328441565        4.6138160089
  H        10.5561027968        1.3692072410        5.6029159884
  O        23.7862821680        4.9476919594        8.9670196956
  H        24.5409435841        4.3970526795        8.5669257465
  H        24.0730612552        5.8834173176        9.2476645247
  O         9.6003851715        4.4991540019        6.7398989163
  H         9.2021273055        3.6833721637        7.1078801969
  H         9.0009302454        5.2261343696        6.8427734066
  O        11.6922019659        7.6860621585        6.0594532301
  H        11.9912791705        8.3086184122        6.7138174133
  H        10.8987738192        8.0290434704        5.6430984795
  O        16.3982729424        5.9387633858        5.8347699284
  H        17.3124937263        5.9010120305        5.4285228709
  H        16.0041930305        6.7666452827        5.5059133866
  O        12.2886363239       -0.4747148345        7.5577353977
  H        11.7959133922       -1.0833164749        7.0261806798
  H        12.1598241832       -0.8360590172        8.4611375786
  O        19.3522566193        2.4597055644        9.0121618160
  H        19.2013812280        1.5450219456        9.2395711932
  H        19.3890882079        2.9607196069        9.8391685104
  O        20.5822078724        7.8902967797        5.2735278895
  H        21.4457772115        7.7393316158        4.8286697903
  H        20.3170844689        8.8167993327        4.9841161676
  O        13.9394611397        6.9856171802        3.4113543439
  H        14.6347220160        6.9053862633        2.7107593031
  H        13.6660394646        7.9336673328        3.4071491091
  O        12.2727218914        1.4929060376        9.0314237599
  H        12.9890882673        1.6653303233        9.6350225049
  H        11.4566742471        1.3753004116        9.5415110365
  O        14.0920136763        2.5483106505        9.6660997351
  H        14.4075431516        1.8321349772       10.3296891005
  H        14.2456581323        3.4682644962       10.0340888504
  O        16.0971561687        3.8546801326        9.2879483225
  H        16.9961243802        4.1361094746        9.3458688220
  H        15.5897667058        4.6100213166        8.9727925917
  O        14.3707111799        5.5362021918       10.1783442171
  H        13.8039388563        5.1837289308       10.9374912852
  H        14.9037660909        6.2593740974       10.5821744834
  O        21.6818826472        4.0613334833        9.4770984833
  H        22.1045332021        4.9036059693        9.6546287933
  H        21.9436864876        3.4160818755       10.1056237060
     166
 i =        8, time =        2.400, E =     -1041.6140606317
  C        27.7231714856        5.9503948882        6.3975870490
  O        28.1072323747        6.8832964250        7.0952075991
  O        28.2289226548        5.2746356460        5.4540434055
  C        26.2491231662        5.3227159611        6.4706242240
  H        26.3440305495        4.2330803364        6.2344440686
  H        26.0053259102        5.3466368105        7.5882472221
  C        25.2711371224        6.0715167286        5.5847621209
  H        24.2977868102        6.0405617374        6.0568941396
  H        25.5114072643        7.1908812931        5.5155465216
  C        25.2059672659        5.4638319223        4.2538097223
  H        26.1683674742        5.1857213825        3.8887960429
  C        25.0474809162        6.9064769267        2.9360356681
  O        24.6238533875        7.7089079001        3.4723893449
  O        25.3945953392        6.4677514019        2.0315372762
  C        24.1363699628        4.5539110124        3.8807223151
  H        24.1870856788        4.3907309918        2.8088399600
  H        24.3935037334        3.5267325064        4.3529931889
  C        22.7412795897        4.8480100461        4.3674645779
  H        22.5827976791        5.9295055582        4.3902149861
  C        22.5314705112        4.3158681895        5.8089802760
  O        21.7636075780        4.8215714006        6.5020613334
  O        23.1467742598        3.4476213833        6.1446636862
  C        21.7574387304        4.2082119513        3.4145791270
  H        22.0888667073        3.9995969318        2.4236451317
  H        21.3684985679        3.2445057632        3.7684722010
  C        20.4941871744        5.0443504143        3.2293015608
  H        20.1980758103        5.4536534542        4.1871503395
  C        20.7971428199        6.1843193841        2.2192720564
  O        21.2137953213        6.0705502076        1.1107979373
  O        20.6114091767        7.2682273374        2.8773216417
  C        19.2186912089        4.3552251986        2.6543475583
  H        19.4473319162        3.8330873419        1.7373361485
  H        18.5724111766        5.1640915416        2.3863944005
  C        18.5326038695        3.3175741981        3.5616359550
  H        19.1491425792        2.3769497197        3.4455228956
  C        18.6503273474        3.6679315152        5.0468797244
  O        18.7698975116        4.9341136308        5.4496028252
  O        18.8647212526        2.8488860754        5.9657637326
  C        17.0450912769        3.0768318334        3.2462892122
  H        16.8714795432        2.5846940768        2.2655794113
  H        16.6602108687        2.3514943730        3.9675382000
  C        16.2387434058        4.3663989404        3.2907272807
  H        16.8126407948        5.0940324577        3.8267233701
  C        15.9501325057        4.9532468836        1.8636257635
  O        16.2906924348        6.1575857225        1.7438523782
  O        15.3262265738        4.2297157074        1.0750488682
  C        14.8995489983        4.3535930875        4.0205823928
  H        15.2154859720        4.2257030627        5.1091481121
  H        14.4708027426        5.4001613094        3.9053584116
  C        14.2731886199        1.9027544755        3.9381089086
  O        14.1337991722        1.1807176722        2.9535046341
  O        14.5710390123        1.7387828663        5.1432798273
  C        13.8633784748        3.4350610644        3.4662487857
  H        13.8907649355        3.4839633968        2.3628313990
  C        12.3217924336        3.4935691742        3.7589657252
  H        11.8639229483        2.6066250174        3.2425332622
  H        12.0446706166        3.2799116104        4.8048890440
  C        11.6389936032        4.7747996393        3.3520200469
  H        11.9489049223        5.0607606593        2.3646609967
  C        11.8680904285        5.9744635259        4.2998988311
  O        12.1794356229        5.6319312257        5.5388489928
  O        11.6801820261        7.1314745306        3.9784836541
  C        10.0942999701        4.5914463955        3.4126367161
  H         9.8474986238        4.5422492416        4.5217455508
  H         9.6211666673        5.5584498232        2.9614541517
  C         9.4707390569        3.3745465444        2.7351129753
  H         9.7416434122        2.4476693582        3.2515876976
  C         9.9161087675        3.2231881615        1.2385964304
  O         9.7254041624        2.1747347233        0.6165450631
  O        10.4255607920        4.3176663605        0.7674306723
  C         7.9329648349        3.4548803533        2.7217088088
  H         7.5494870869        4.0591396295        1.8550839716
  H         7.6177031802        2.3693340452        2.4642470624
  C         7.2564986946        3.8858105182        3.9919606096
  H         7.7740487985        3.4903249201        4.8822256684
  C         7.3736670294        5.5675342799        4.2851347262
  O         7.0756245293        6.0442149864        3.2312547262
  O         7.6633039648        5.9130474205        5.4253525624
  C         5.7660396331        3.5953955810        4.0148695967
  H         5.3261813782        3.9729890090        3.0471762179
  H         5.2722025948        4.2557226878        4.8327584763
  C         5.3885835571        2.1321059881        4.2787481311
  H         6.0870080317        1.4460710480        3.7277382344
  C         5.5444549566        1.7376565776        5.7769540918
  O         6.0852838948        2.3723395117        6.6562802636
  O         5.0012323909        0.5438562085        5.9882022823
  C         3.9690165246        1.8199856986        3.8191439560
  H         3.9434052742        1.8324916823        2.7361884650
  H         3.8692677738        0.7229185662        4.0036417132
  C         2.8628211255        2.6620664474        4.4246406290
  H         3.1587318965        3.7255430110        4.5272687451
  C         1.6099964365        2.6663819426        3.4428399901
  O         2.0221257605        3.3346124251        2.4113652758
  O         0.5284389562        2.1429682557        3.6577735039
  C         2.3307544972        2.1509021576        5.7839155282
  H         1.9552708987        1.0930922169        5.6837626306
  H         3.1403441007        2.1521637437        6.4854725361
  H         1.5053412810        2.7839233868        6.0868436666
 Cu        19.8999997493        4.2531514297        6.8879291796
 Pb        13.3691765291        4.0295733447        6.3981354415
  O        20.7574042861        6.7028374770       10.7839269980
  H        21.1450969610        5.8325870989       10.9448225335
  H        20.9048564865        7.1828641494       11.5830282470
  O        18.9719249458        4.9768470758        8.6644557595
  H        18.5450966614        4.7919658521        9.4919215904
  H        19.0569008562        5.9582968947        8.6609409027
  O        14.7836516740        2.0581859308        7.4973629650
  H        15.4210605314        2.4120492097        8.1126347534
  H        14.6813155915        1.1002354756        7.7037888141
  O        11.9860380521        5.7018620996        7.9660973585
  H        12.5959555843        6.0056643575        8.6514220226
  H        11.3316872191        6.4164532559        7.7180615802
  O        19.8580294282        6.3642583046        7.0393659484
  H        20.7957581710        6.6737829424        7.0678486905
  H        19.3885681959        7.0062594324        6.3707105995
  O        20.9396589173        2.5097975681        6.9861908813
  H        21.8619879301        2.3669839879        7.2881319684
  H        20.4282888444        1.7373512786        7.1592146469
  O        18.2097797234        0.6853919604        5.1592933547
  H        18.0476071372       -0.0865241168        5.7515542541
  H        17.4572082296        0.7357547048        4.6115689611
  O        14.8081502218        6.1762482246        7.6846724606
  H        15.7120186825        6.1933175780        7.2592419446
  H        14.5331777769        7.1374741976        7.8020740601
  O        11.3425993874        1.3064361595        5.0612374036
  H        11.3358521196        0.4333178756        4.6144637906
  H        10.5561553415        1.3748541611        5.5980800589
  O        23.7853815927        4.9454309355        8.9672377394
  H        24.5658762627        4.3839366564        8.5507617139
  H        24.0886469828        5.9207830981        9.2556232315
  O         9.6011527258        4.4988189867        6.7400875240
  H         9.1925905226        3.6815423675        7.1087685092
  H         9.0005511217        5.2278111021        6.8356484305
  O        11.6934017026        7.6840789230        6.0599829609
  H        11.9915325404        8.3099169760        6.7139315537
  H        10.9007327115        8.0168263741        5.6418624242
  O        16.3975522170        5.9401277702        5.8356019209
  H        17.3154737318        5.9093778396        5.4315298661
  H        16.0007570574        6.7708941297        5.5079291715
  O        12.2914996907       -0.4754533993        7.5602602124
  H        11.7924488469       -1.0883254794        7.0311419486
  H        12.1609228905       -0.8459774188        8.4646712628
  O        19.3538325280        2.4589795988        9.0105686869
  H        19.2033634385        1.5458501427        9.2355521259
  H        19.3877470929        2.9616584963        9.8364154920
  O        20.5812448000        7.8897760453        5.2732680529
  H        21.4500605008        7.7476651466        4.8245093436
  H        20.3082360070        8.8209993845        4.9782998268
  O        13.9407787447        6.9852474754        3.4115937451
  H        14.6370408923        6.9083599409        2.7077801541
  H        13.6681418500        7.9357781273        3.4020520288
  O        12.2718959772        1.4931300437        9.0309887717
  H        12.9843787601        1.6660046582        9.6398816267
  H        11.4453965864        1.3739517537        9.5334082568
  O        14.0922226715        2.5447029525        9.6685637553
  H        14.4095650681        1.8260067557       10.3412756266
  H        14.2436098005        3.4738204954       10.0372680309
  O        16.0968677228        3.8536251234        9.2865768130
  H        16.9980116427        4.1296067244        9.3431090215
  H        15.5925882806        4.6169257357        8.9756399331
  O        14.3713751040        5.5361624469       10.1791694519
  H        13.8019776985        5.1778556498       10.9437169461
  H        14.9010762699        6.2648087977       10.5829282287
  O        21.6795937416        4.0595172808        9.4775898562
  H        22.1113082282        4.9230563013        9.6535436968
  H        21.9441309530        3.4163470413       10.1049336410
     166
 i =        9, time =        2.700, E =     -1041.6519434397
  C        27.7250378523        5.9475761443        6.3978475319
  O        28.1103969846        6.8837215529        7.0959994402
  O        28.2280652055        5.2741805882        5.4533117469
  C        26.2520549908        5.3181813340        6.4734110811
  H        26.3517562433        4.2337219766        6.2343628600
  H        25.9993760146        5.3421108437        7.5894578464
  C        25.2710635872        6.0720682487        5.5860519911
  H        24.2821210868        6.0408495045        6.0574008028
  H        25.5097512444        7.2084278307        5.5145962792
  C        25.2045386700        5.4669509781        4.2531403893
  H        26.1823291955        5.1854051590        3.8896649552
  C        25.0489264968        6.9025988741        2.9424959647
  O        24.6196298594        7.7183979192        3.4786631527
  O        25.3972411311        6.4619636742        2.0224876122
  C        24.1350093697        4.5555022876        3.8799433851
  H        24.1905839443        4.3910515441        2.7901317644
  H        24.3938880393        3.5142140748        4.3589363675
  C        22.7416819127        4.8475070959        4.3667465085
  H        22.5854232099        5.9526927528        4.3937105498
  C        22.5281623446        4.3229910698        5.8059547780
  O        21.7617647320        4.8247510987        6.5064533548
  O        23.1514249715        3.4403779914        6.1465206445
  C        21.7572610046        4.2070320521        3.4156591685
  H        22.0905215169        3.9999676158        2.4066859553
  H        21.3625723315        3.2485916072        3.7636391275
  C        20.4958108458        5.0440211016        3.2301294190
  H        20.1978331422        5.4438095899        4.1842353661
  C        20.7956348001        6.1850473623        2.2249846316
  O        21.2152381969        6.0694665345        1.1099183480
  O        20.6108546581        7.2690785848        2.8747573247
  C        19.2196691019        4.3576773483        2.6549672092
  H        19.4480404688        3.8346114665        1.7426941671
  H        18.5813433519        5.1643602389        2.3908536257
  C        18.5317859493        3.3192756293        3.5610465941
  H        19.1562938568        2.3820361458        3.4430933942
  C        18.6502831455        3.6667242023        5.0478363729
  O        18.7676972430        4.9348975831        5.4476624511
  O        18.8644216651        2.8491968256        5.9635855238
  C        17.0454131283        3.0777510736        3.2442530513
  H        16.8696940445        2.5833292129        2.2672823506
  H        16.6638447760        2.3562428368        3.9680410278
  C        16.2378469738        4.3653656148        3.2892154643
  H        16.8068032658        5.0887143079        3.8233749605
  C        15.9487775554        4.9510899262        1.8648600651
  O        16.2897452981        6.1581387573        1.7427043204
  O        15.3267200456        4.2296518591        1.0728547669
  C        14.8990207495        4.3546863546        4.0167802163
  H        15.2133096727        4.2318215561        5.1025644047
  H        14.4660013056        5.3886182821        3.9156564497
  C        14.2744929892        1.9029026192        3.9365546488
  O        14.1351645994        1.1804258431        2.9534617065
  O        14.5703752491        1.7370424622        5.1454384730
  C        13.8646302605        3.4381375031        3.4691678375
  H        13.8869269455        3.4845990940        2.3745294275
  C        12.3187802441        3.4944451981        3.7578303388
  H        11.8634282394        2.6101909394        3.2443528823
  H        12.0552183829        3.2830748033        4.7993229436
  C        11.6411740274        4.7749831012        3.3543023548
  H        11.9479231543        5.0592690036        2.3731069229
  C        11.8679928123        5.9733296649        4.2999032035
  O        12.1803793936        5.6323289485        5.5388755011
  O        11.6805555013        7.1306997171        3.9775182961
  C        10.0947247270        4.5935302238        3.4110136592
  H         9.8505165423        4.5375063614        4.5206711123
  H         9.6258815086        5.5586860046        2.9583767288
  C         9.4727573288        3.3723858877        2.7365121893
  H         9.7385176222        2.4524738780        3.2623026884
  C         9.9194623484        3.2262820033        1.2399342083
  O         9.7267010523        2.1759681705        0.6158971900
  O        10.4248828813        4.3184658274        0.7657028812
  C         7.9343431522        3.4553123334        2.7236196474
  H         7.5422160315        4.0557669972        1.8602378485
  H         7.6294192532        2.3674184213        2.4642004288
  C         7.2572484864        3.8874604246        3.9922870085
  H         7.7669177321        3.4881586775        4.8789516195
  C         7.3735374092        5.5628266144        4.2818596293
  O         7.0740013956        6.0436083518        3.2322985637
  O         7.6630799976        5.9144193036        5.4248039134
  C         5.7657598874        3.5962699248        4.0117997117
  H         5.3260581673        3.9800260694        3.0462430345
  H         5.2764052805        4.2543352956        4.8337932532
  C         5.3880200885        2.1321280339        4.2772915849
  H         6.0816411263        1.4455687900        3.7286739937
  C         5.5435210129        1.7364738233        5.7770912750
  O         6.0839953450        2.3721475253        6.6562390027
  O         5.0013248450        0.5440540023        5.9892077223
  C         3.9688096279        1.8187974735        3.8196522398
  H         3.9444102842        1.8314130928        2.7367374227
  H         3.8769742380        0.7190834754        4.0006142085
  C         2.8632309684        2.6618123128        4.4243052944
  H         3.1565132473        3.7232792095        4.5269921699
  C         1.6120038832        2.6693089406        3.4413756761
  O         2.0213744817        3.3362235692        2.4087792568
  O         0.5266571311        2.1453989307        3.6550080967
  C         2.3309974348        2.1517790648        5.7871738961
  H         1.9533851562        1.0946197430        5.6797861045
  H         3.1410801280        2.1576433133        6.4806030792
  H         1.5005092594        2.7896046023        6.0819930118
 Cu        19.9001752968        4.2529477544        6.8884522779
 Pb        13.3689118548        4.0292521012        6.3978736038
  O        20.7571288390        6.7030211525       10.7798211841
  H        21.1436868523        5.8388708800       10.9477240115
  H        20.9052078804        7.1831262708       11.5906422434
  O        18.9711049236        4.9780541433        8.6648259309
  H        18.5479574614        4.7971916803        9.4997433781
  H        19.0506519075        5.9569461703        8.6628684788
  O        14.7852440883        2.0575713981        7.4979146405
  H        15.4190498582        2.4064123105        8.1179775073
  H        14.6868755279        1.0927239689        7.7083005011
  O        11.9883479972        5.7019419157        7.9670960978
  H        12.6057421645        6.0041517993        8.6572678669
  H        11.3330406026        6.4276519871        7.7229216174
  O        19.8548943466        6.3644348323        7.0394019137
  H        20.7898884959        6.6725883557        7.0707806523
  H        19.3913046543        7.0014793368        6.3672456803
  O        20.9404660221        2.5073778749        6.9841389924
  H        21.8683124213        2.3709220773        7.2857371776
  H        20.4324531645        1.7430717496        7.1633327019
  O        18.2108928302        0.6818822471        5.1579625731
  H        18.0516606782       -0.0939675500        5.7511438702
  H        17.4544042585        0.7167674478        4.6109930839
  O        14.8095648921        6.1744583330        7.6845515004
  H        15.7093651354        6.1854756410        7.2548965933
  H        14.5396150837        7.1424586528        7.7953849789
  O        11.3421562763        1.3109647299        5.0611866561
  H        11.3461391429        0.4352987192        4.6163090860
  H        10.5561585707        1.3809408855        5.5929463047
  O        23.7848153302        4.9432432994        8.9674686494
  H        24.5900545722        4.3722829127        8.5353225682
  H        24.1016573843        5.9558296889        9.2637008909
  O         9.6021318173        4.4987428429        6.7412752028
  H         9.1840289934        3.6783976847        7.1063611590
  H         8.9970021942        5.2286783137        6.8287006081
  O        11.6948497523        7.6822741222        6.0604097297
  H        11.9912422748        8.3146906187        6.7153927219
  H        10.9018976141        8.0033572611        5.6385041557
  O        16.3966265458        5.9420332318        5.8361990155
  H        17.3192954301        5.9176364069        5.4374800397
  H        15.9975189419        6.7775131820        5.5111165320
  O        12.2936639771       -0.4771219897        7.5622027820
  H        11.7870649760       -1.0909706009        7.0358561507
  H        12.1610289342       -0.8574136744        8.4644657869
  O        19.3551399104        2.4583940892        9.0100565527
  H        19.2059398981        1.5461949411        9.2305619335
  H        19.3853431222        2.9616971605        9.8324681043
  O        20.5799191955        7.8891988681        5.2733559542
  H        21.4535384360        7.7554612603        4.8194511559
  H        20.3002599127        8.8226443198        4.9739280113
  O        13.9422150895        6.9849275594        3.4119721951
  H        14.6395993716        6.9108739990        2.7021205082
  H        13.6729516059        7.9380114116        3.3967914223
  O        12.2715565198        1.4936737626        9.0308819657
  H        12.9766282911        1.6687130153        9.6466954617
  H        11.4351253136        1.3728467792        9.5231197133
  O        14.0924886686        2.5410708411        9.6713862954
  H        14.4114991395        1.8205010948       10.3520304417
  H        14.2446866127        3.4797575373       10.0426602235
  O        16.0966778515        3.8530146674        9.2848521683
  H        17.0009660307        4.1268807276        9.3388520060
  H        15.5944643762        4.6251680315        8.9773545441
  O        14.3719702127        5.5363082481       10.1804634568
  H        13.8003493666        5.1713085425       10.9475599127
  H        14.9001426065        6.2706618625       10.5837603439
  O        21.6772048055        4.0577466556        9.4777697972
  H        22.1171921040        4.9398640283        9.6505948417
  H        21.9425741061        3.4156075466       10.1052994656
     166
 i =       10, time =        3.000, E =     -1041.6860104574
  C        27.7268413434        5.9451473616        6.3982650309
  O        28.1132469953        6.8843417283        7.0968430750
  O        28.2268347369        5.2738154963        5.4532880529
  C        26.2557531273        5.3140478416        6.4766596395
  H        26.3571068047        4.2353041267        6.2332996556
  H        25.9933691808        5.3347563518        7.5905394963
  C        25.2709555613        6.0733776771        5.5869912038
  H        24.2654388157        6.0419562425        6.0583217368
  H        25.5103806050        7.2229230580        5.5130968583
  C        25.2031250239        5.4697751350        4.2519407475
  H        26.1939971549        5.1887669315        3.8887672512
  C        25.0514049704        6.8981498858        2.9487563423
  O        24.6154226408        7.7280762168        3.4856719608
  O        25.4002421653        6.4553634703        2.0126374859
  C        24.1329525016        4.5571571840        3.8793678550
  H        24.1897892988        4.3919077941        2.7718208990
  H        24.3957446698        3.5014604024        4.3659049224
  C        22.7421254211        4.8469780098        4.3657931560
  H        22.5879641427        5.9733910098        4.3968923323
  C        22.5247267353        4.3299320867        5.8020452879
  O        21.7595700620        4.8282551743        6.5113478330
  O        23.1566983273        3.4328237124        6.1490630501
  C        21.7572799020        4.2060318021        3.4158480162
  H        22.0901780226        4.0024587740        2.3898709028
  H        21.3568180521        3.2505402988        3.7584092340
  C        20.4965486737        5.0444343364        3.2306271875
  H        20.1978735278        5.4358630977        4.1830369133
  C        20.7946844677        6.1857480406        2.2308938257
  O        21.2165964841        6.0680072699        1.1080311514
  O        20.6101058334        7.2697515913        2.8716340554
  C        19.2205716313        4.3600286919        2.6561301326
  H        19.4493087849        3.8365219159        1.7468355290
  H        18.5896077464        5.1633699377        2.3932348484
  C        18.5314514412        3.3215884056        3.5607646821
  H        19.1615821358        2.3893339012        3.4431045916
  C        18.6495659962        3.6659594724        5.0495829796
  O        18.7648668672        4.9354378115        5.4458599987
  O        18.8639572988        2.8495056265        5.9614303391
  C        17.0451299948        3.0778266094        3.2423315667
  H        16.8666861653        2.5825559911        2.2727510381
  H        16.6660312899        2.3624658435        3.9680763931
  C        16.2376162668        4.3643155622        3.2874206118
  H        16.8016811696        5.0835439828        3.8168430802
  C        15.9471525439        4.9489156580        1.8654275803
  O        16.2889297138        6.1578264684        1.7417229517
  O        15.3269302831        4.2289904867        1.0703899111
  C        14.8989767684        4.3560782637        4.0133907594
  H        15.2104939744        4.2370516005        5.0958976340
  H        14.4636885424        5.3757889250        3.9253086648
  C        14.2752857734        1.9030063081        3.9348204972
  O        14.1364859712        1.1807695941        2.9533016846
  O        14.5700008824        1.7341123905        5.1476540245
  C        13.8657281955        3.4412616333        3.4715715204
  H        13.8832800959        3.4873524163        2.3849382793
  C        12.3163607578        3.4957723965        3.7564206541
  H        11.8630535992        2.6134909873        3.2460878682
  H        12.0652219450        3.2882749691        4.7933899387
  C        11.6430632313        4.7751971619        3.3563395695
  H        11.9461714747        5.0583781334        2.3788221010
  C        11.8679937866        5.9721778543        4.2997364194
  O        12.1811203197        5.6319582910        5.5393959465
  O        11.6803761415        7.1301538205        3.9763435650
  C        10.0947796719        4.5961245213        3.4091322582
  H         9.8537338379        4.5343406732        4.5195704494
  H         9.6285776516        5.5576341738        2.9565579118
  C         9.4740438582        3.3704999752        2.7377433454
  H         9.7366947463        2.4555060167        3.2708776641
  C         9.9226569617        3.2296381341        1.2408904863
  O         9.7269989354        2.1783607839        0.6154523101
  O        10.4238497551        4.3191472008        0.7643432300
  C         7.9354241953        3.4554060238        2.7254035413
  H         7.5358782274        4.0495577498        1.8643686075
  H         7.6392730916        2.3650317697        2.4625818821
  C         7.2580398711        3.8900748070        3.9929405032
  H         7.7600210707        3.4850367166        4.8759565033
  C         7.3730479189        5.5575792010        4.2792824504
  O         7.0720273350        6.0436471086        3.2325297222
  O         7.6627913557        5.9148801055        5.4247166396
  C         5.7655981628        3.5975687902        4.0082754504
  H         5.3289562580        3.9851013664        3.0474230287
  H         5.2804192758        4.2528983951        4.8329164390
  C         5.3870830988        2.1329787679        4.2763548381
  H         6.0755550526        1.4455997020        3.7321535548
  C         5.5419809310        1.7346238196        5.7768271902
  O         6.0831487189        2.3727943598        6.6566706220
  O         5.0014501875        0.5447532407        5.9895671071
  C         3.9682303722        1.8180430301        3.8195544022
  H         3.9472591881        1.8311389852        2.7368050554
  H         3.8835575934        0.7155678762        3.9966603530
  C         2.8637174986        2.6612685688        4.4244608571
  H         3.1520502245        3.7186650297        4.5266164023
  C         1.6134820341        2.6724197892        3.4398959084
  O         2.0205302251        3.3377666692        2.4057793185
  O         0.5253177268        2.1477335258        3.6524165271
  C         2.3313336874        2.1531675507        5.7895761434
  H         1.9541791978        1.0957620035        5.6749428186
  H         3.1435636088        2.1646123947        6.4775944913
  H         1.4963324839        2.7950798688        6.0766447522
 Cu        19.9004831382        4.2526480789        6.8889541837
 Pb        13.3686520706        4.0289527114        6.3976198085
  O        20.7569303722        6.7036841271       10.7760133308
  H        21.1422409712        5.8444776549       10.9497838816
  H        20.9069500157        7.1842396253       11.5993637181
  O        18.9705276952        4.9790167033        8.6647595404
  H        18.5508854554        4.8034552040        9.5099688767
  H        19.0469096218        5.9549538149        8.6646168736
  O        14.7864968147        2.0572981161        7.4989465639
  H        15.4156723562        2.4019426943        8.1249126099
  H        14.6911550859        1.0831088625        7.7130957836
  O        11.9900898388        5.7026585018        7.9679828792
  H        12.6155966217        6.0032852803        8.6622031719
  H        11.3353907003        6.4403605132        7.7259823683
  O        19.8517131579        6.3645497374        7.0394931251
  H        20.7820017827        6.6719859951        7.0754735010
  H        19.3969077229        6.9963619672        6.3653371471
  O        20.9415250424        2.5048781544        6.9820979099
  H        21.8742663045        2.3739968111        7.2825019182
  H        20.4349534661        1.7440877660        7.1679458231
  O        18.2123639475        0.6782631146        5.1568824825
  H        18.0553982577       -0.1029761992        5.7525839005
  H        17.4480948054        0.6992555055        4.6065056889
  O        14.8108269353        6.1731479465        7.6846816438
  H        15.7068757974        6.1788444986        7.2512729264
  H        14.5443369011        7.1461712974        7.7890207593
  O        11.3415121075        1.3154473218        5.0611675994
  H        11.3543347705        0.4382064265        4.6203829967
  H        10.5564896529        1.3867630409        5.5886895241
  O        23.7843811827        4.9407868431        8.9670448250
  H        24.6122836095        4.3611273762        8.5227072196
  H        24.1145356571        5.9877379258        9.2722092248
  O         9.6025922380        4.4994177568        6.7423406879
  H         9.1753549472        3.6750731838        7.1032244571
  H         8.9923837627        5.2311789357        6.8215304027
  O        11.6958914303        7.6806449229        6.0608909837
  H        11.9905041112        8.3211682629        6.7196539988
  H        10.9010183117        7.9898355941        5.6356998706
  O        16.3962217571        5.9443260324        5.8360433764
  H        17.3204000678        5.9274710605        5.4414975931
  H        15.9928976344        6.7849494302        5.5149073835
  O        12.2958970578       -0.4788861850        7.5644081413
  H        11.7815345309       -1.0937204475        7.0384409653
  H        12.1628915148       -0.8684991231        8.4632400433
  O        19.3565082678        2.4581358374        9.0099383151
  H        19.2076876588        1.5460466742        9.2259737631
  H        19.3816787332        2.9634781697        9.8308148820
  O        20.5788134280        7.8885859203        5.2735094250
  H        21.4567724019        7.7629430768        4.8144699475
  H        20.2908747151        8.8245690152        4.9715899581
  O        13.9439040305        6.9844552243        3.4128904517
  H        14.6396861248        6.9114800212        2.6961855837
  H        13.6749308910        7.9376932789        3.3909616593
  O        12.2716816783        1.4946233555        9.0306265910
  H        12.9683237180        1.6701061576        9.6516344978
  H        11.4268684504        1.3722569940        9.5154198234
  O        14.0930510017        2.5371948178        9.6749847022
  H        14.4125576393        1.8183660202       10.3612709755
  H        14.2450763132        3.4851735762       10.0486725119
  O        16.0964718284        3.8528821580        9.2835365303
  H        17.0031200118        4.1240508726        9.3365205620
  H        15.5954015308        4.6330686932        8.9783692867
  O        14.3721889118        5.5357050352       10.1813160616
  H        13.8016624438        5.1672122241       10.9503718349
  H        14.8970350323        6.2745041573       10.5834352305
  O        21.6750219432        4.0560371814        9.4779700419
  H        22.1247378196        4.9535514859        9.6474748926
  H        21.9385910830        3.4164051667       10.1050596612
     166
 i =       11, time =        3.300, E =     -1041.7175563182
  C        27.7288592932        5.9431637454        6.3981572709
  O        28.1155284885        6.8859805250        7.0978023018
  O        28.2258394994        5.2730041969        5.4527676969
  C        26.2600666191        5.3107098237        6.4802951425
  H        26.3613630214        4.2382444724        6.2335448077
  H        25.9860319897        5.3297656931        7.5888860177
  C        25.2707710936        6.0741982084        5.5870781421
  H        24.2512693439        6.0433880350        6.0578522898
  H        25.5116073136        7.2357850899        5.5139655632
  C        25.2019431990        5.4729305136        4.2522266980
  H        26.2046490512        5.1895320218        3.8871082582
  C        25.0534243289        6.8928702405        2.9551131094
  O        24.6114868557        7.7387075588        3.4926667047
  O        25.4033716211        6.4482929778        2.0024526102
  C        24.1311040618        4.5592593486        3.8787187616
  H        24.1890035720        4.3950429801        2.7554808751
  H        24.3957992750        3.4897185089        4.3712123644
  C        22.7430058191        4.8455445966        4.3643809190
  H        22.5917140930        5.9918469889        4.4005052092
  C        22.5211690985        4.3372028938        5.7971553430
  O        21.7567422835        4.8323396822        6.5162717963
  O        23.1619618425        3.4251123628        6.1520979518
  C        21.7569863431        4.2049922169        3.4162407226
  H        22.0906654225        4.0048127799        2.3765019879
  H        21.3537576589        3.2541301366        3.7542199600
  C        20.4968593074        5.0447197972        3.2307619070
  H        20.1961547220        5.4288686674        4.1827880400
  C        20.7934880353        6.1863404494        2.2368825391
  O        21.2187192427        6.0668048010        1.1062110402
  O        20.6088441173        7.2705391513        2.8691917476
  C        19.2223757377        4.3625868640        2.6565250812
  H        19.4507474584        3.8376563560        1.7488771719
  H        18.5974844441        5.1615097843        2.3958144418
  C        18.5320743243        3.3239754985        3.5606069706
  H        19.1654875539        2.3964646032        3.4440096741
  C        18.6494350558        3.6657770902        5.0512214271
  O        18.7627937809        4.9358725056        5.4441366750
  O        18.8630007618        2.8499080195        5.9594431183
  C        17.0453267044        3.0787119638        3.2406753212
  H        16.8622762746        2.5784661171        2.2768516320
  H        16.6673082374        2.3671427234        3.9686180949
  C        16.2374589606        4.3630972909        3.2859669183
  H        16.7941341088        5.0798248720        3.8114896625
  C        15.9458385901        4.9470190321        1.8657914081
  O        16.2878936316        6.1576996095        1.7402513861
  O        15.3268014483        4.2284313809        1.0678231619
  C        14.8988746130        4.3569017374        4.0107850153
  H        15.2055531704        4.2434334778        5.0900384791
  H        14.4606170230        5.3605184147        3.9347255675
  C        14.2756207673        1.9033215619        3.9325987970
  O        14.1374762478        1.1805505234        2.9533003682
  O        14.5706131805        1.7308895274        5.1498569075
  C        13.8671293508        3.4448068532        3.4734458070
  H        13.8813169775        3.4921907129        2.3939992296
  C        12.3144926811        3.4973804659        3.7549240943
  H        11.8650577399        2.6175990957        3.2498439984
  H        12.0744506069        3.2942723402        4.7885557608
  C        11.6440222909        4.7755842091        3.3587366874
  H        11.9480138118        5.0591136189        2.3817585856
  C        11.8674531017        5.9720022480        4.2987685675
  O        12.1815671735        5.6318237078        5.5398735617
  O        11.6803676982        7.1292866387        3.9753335033
  C        10.0951103546        4.5992096738        3.4077281383
  H         9.8567245342        4.5327015558        4.5184843280
  H         9.6324422558        5.5568645585        2.9544901925
  C         9.4749789075        3.3686438613        2.7384875275
  H         9.7356543144        2.4567916558        3.2795824336
  C         9.9262572559        3.2338722048        1.2416656789
  O         9.7266925527        2.1805019067        0.6152326515
  O        10.4228041759        4.3200713193        0.7629023881
  C         7.9365208445        3.4552481217        2.7271797894
  H         7.5291491814        4.0427171654        1.8669189798
  H         7.6487267994        2.3654488028        2.4624143221
  C         7.2588672958        3.8930172756        3.9935028164
  H         7.7508971797        3.4825919302        4.8723861707
  C         7.3729928398        5.5524587240        4.2773153087
  O         7.0706621049        6.0433569923        3.2321087954
  O         7.6623819066        5.9154027325        5.4253191909
  C         5.7643568755        3.5991450979        4.0042714264
  H         5.3350816219        3.9880904602        3.0508938865
  H         5.2831457437        4.2482743432        4.8342769845
  C         5.3860055123        2.1335699535        4.2747395214
  H         6.0687326283        1.4469129246        3.7352576022
  C         5.5403005308        1.7320141411        5.7768437213
  O         6.0825248702        2.3733938783        6.6568257132
  O         5.0023700495        0.5453169795        5.9901462824
  C         3.9681880188        1.8172281503        3.8196606580
  H         3.9462919175        1.8295675262        2.7357873232
  H         3.8893299082        0.7123163444        3.9959445367
  C         2.8644992287        2.6602055673        4.4244472005
  H         3.1454603799        3.7135482111        4.5255489982
  C         1.6157446097        2.6759008269        3.4387374906
  O         2.0192616092        3.3390295331        2.4026558375
  O         0.5238534316        2.1498512737        3.6498938575
  C         2.3314109778        2.1547361715        5.7913614526
  H         1.9566122177        1.0975656104        5.6687295884
  H         3.1473412344        2.1705764197        6.4760608831
  H         1.4928128083        2.7993706397        6.0693459208
 Cu        19.9007253573        4.2521826129        6.8897390204
 Pb        13.3685560843        4.0285945469        6.3975817050
  O        20.7565891334        6.7051474574       10.7715677129
  H        21.1397000846        5.8509723249       10.9536633846
  H        20.9085316654        7.1829311389       11.6103430279
  O        18.9697547890        4.9799500944        8.6638401026
  H        18.5514890561        4.8068887761        9.5204462462
  H        19.0441749129        5.9539004714        8.6684188773
  O        14.7879278878        2.0567788892        7.5000239796
  H        15.4131776562        2.3982147366        8.1310141455
  H        14.6953312833        1.0730366505        7.7176699555
  O        11.9915162244        5.7037773019        7.9690845198
  H        12.6257851735        6.0029229571        8.6636127649
  H        11.3414296328        6.4539144440        7.7280641402
  O        19.8487304331        6.3640257930        7.0390439813
  H        20.7746424958        6.6742968694        7.0792367579
  H        19.4003503458        6.9928336865        6.3653265894
  O        20.9431071301        2.5014083819        6.9798081350
  H        21.8778374877        2.3779624720        7.2795375053
  H        20.4342027273        1.7431086840        7.1723028879
  O        18.2140829139        0.6740920306        5.1556102855
  H        18.0595787708       -0.1156083345        5.7544347091
  H        17.4401521716        0.6824259684        4.6006390026
  O        14.8117983295        6.1716194572        7.6844773537
  H        15.7027676167        6.1741012540        7.2484031155
  H        14.5506629913        7.1490121713        7.7843636647
  O        11.3407891495        1.3198958569        5.0608414813
  H        11.3641776056        0.4401319332        4.6250805129
  H        10.5534818060        1.3913823991        5.5824637831
  O        23.7834053739        4.9390310921        8.9671241384
  H        24.6309287109        4.3489376594        8.5121665715
  H        24.1253704623        6.0125700200        9.2799423490
  O         9.6028617366        4.5000642359        6.7439759281
  H         9.1695968607        3.6724663369        7.0978317789
  H         8.9843472501        5.2323745893        6.8126795524
  O        11.6969397449        7.6793271814        6.0617498632
  H        11.9892539238        8.3268567702        6.7218463070
  H        10.9008036195        7.9761696734        5.6322322458
  O        16.3958608763        5.9467751036        5.8360400458
  H        17.3218678898        5.9349711070        5.4469926599
  H        15.9922523777        6.7923262258        5.5183092772
  O        12.2989344376       -0.4807240917        7.5666071199
  H        11.7776451177       -1.0977496011        7.0396446008
  H        12.1662957558       -0.8812725444        8.4605374171
  O        19.3580770691        2.4579265646        9.0100318347
  H        19.2103423470        1.5452609816        9.2239503942
  H        19.3762299040        2.9675566589        9.8291343636
  O        20.5780416953        7.8883698063        5.2732277116
  H        21.4579356117        7.7673198162        4.8119263561
  H        20.2811912324        8.8248352105        4.9697875317
  O        13.9461295424        6.9845689213        3.4136156120
  H        14.6412292738        6.9102945729        2.6915286321
  H        13.6768471715        7.9339252024        3.3821930066
  O        12.2714916605        1.4963324575        9.0309037338
  H        12.9623743449        1.6732026785        9.6560684574
  H        11.4228606600        1.3719177502        9.5073916500
  O        14.0929847254        2.5339136236        9.6788994581
  H        14.4113639753        1.8168978097       10.3686431533
  H        14.2448216019        3.4880009899       10.0534608207
  O        16.0967092601        3.8526011511        9.2828491450
  H        17.0063138194        4.1195824865        9.3331298454
  H        15.5962914464        4.6391506166        8.9784429548
  O        14.3716222300        5.5352904411       10.1822326920
  H        13.8026214144        5.1641482021       10.9535807555
  H        14.8950586700        6.2788957253       10.5856180285
  O        21.6730266391        4.0546665289        9.4786188141
  H        22.1345000162        4.9649071807        9.6454338939
  H        21.9348146360        3.4169641561       10.1041098614
     166
 i =       12, time =        3.600, E =     -1041.7469004824
  C        27.7309695175        5.9419983951        6.3973933190
  O        28.1174216072        6.8874642440        7.0988397148
  O        28.2256191674        5.2724476111        5.4527334834
  C        26.2637766940        5.3070474711        6.4835354573
  H        26.3658453007        4.2394798596        6.2313625064
  H        25.9774036585        5.3242087919        7.5881899461
  C        25.2709955519        6.0749021352        5.5872104077
  H        24.2352035669        6.0476188562        6.0583128511
  H        25.5152927064        7.2462537323        5.5151042131
  C        25.2009089395        5.4758692099        4.2527299415
  H        26.2165194393        5.1904445585        3.8863976629
  C        25.0560384124        6.8872988643        2.9617241064
  O        24.6080188477        7.7498617446        3.4997481188
  O        25.4066607042        6.4406366118        1.9915788141
  C        24.1290500490        4.5618446560        3.8778894435
  H        24.1898305349        4.4001132196        2.7427744238
  H        24.3961494010        3.4806145228        4.3768943944
  C        22.7442709562        4.8440364124        4.3631848173
  H        22.5940479887        6.0082728479        4.4036282644
  C        22.5186371505        4.3440713470        5.7911415543
  O        21.7536037035        4.8372261200        6.5216606121
  O        23.1680603823        3.4171941938        6.1553422596
  C        21.7560709858        4.2047297172        3.4169263740
  H        22.0901722833        4.0040117028        2.3636661726
  H        21.3499144702        3.2580238876        3.7490594726
  C        20.4974250557        5.0444465289        3.2303299456
  H        20.1976435047        5.4224013883        4.1787847997
  C        20.7925241187        6.1874921851        2.2427383072
  O        21.2207387089        6.0662717370        1.1044546277
  O        20.6079274437        7.2713282963        2.8672207643
  C        19.2238229042        4.3646294754        2.6570396099
  H        19.4518013609        3.8391774286        1.7517872057
  H        18.6031964183        5.1587708426        2.3995078933
  C        18.5325098488        3.3259270221        3.5605678262
  H        19.1663866794        2.4040150303        3.4453342886
  C        18.6487826149        3.6658125366        5.0530189433
  O        18.7608042480        4.9363534702        5.4420646769
  O        18.8613968305        2.8502702703        5.9573719110
  C        17.0464424787        3.0797463000        3.2399144324
  H        16.8574981008        2.5730481672        2.2794056717
  H        16.6692836831        2.3716263534        3.9669142171
  C        16.2375745148        4.3618516650        3.2846086188
  H        16.7894295330        5.0773752489        3.8092995481
  C        15.9446157843        4.9442150182        1.8661746864
  O        16.2871339094        6.1575294821        1.7389483248
  O        15.3267689328        4.2275146016        1.0647750722
  C        14.8984831401        4.3580052430        4.0078549472
  H        15.2006820657        4.2488610988        5.0843965994
  H        14.4564087464        5.3468536487        3.9448007459
  C        14.2759011613        1.9035748489        3.9297955662
  O        14.1389317304        1.1804701252        2.9531287919
  O        14.5709824896        1.7275850705        5.1519417261
  C        13.8685203007        3.4478682955        3.4755398625
  H        13.8769949084        3.4971438923        2.4041716440
  C        12.3120836459        3.4985542321        3.7534833142
  H        11.8700754192        2.6187300783        3.2521453115
  H        12.0841246167        3.3003131142        4.7848736300
  C        11.6463750192        4.7759015455        3.3612628141
  H        11.9505851425        5.0578081298        2.3819428089
  C        11.8663921452        5.9711085155        4.2973006869
  O        12.1821591503        5.6310387022        5.5410249839
  O        11.6801766416        7.1280405107        3.9744756260
  C        10.0949114779        4.6023041560        3.4063148247
  H         9.8603950919        4.5313703457        4.5153387318
  H         9.6357562233        5.5554032475        2.9521310078
  C         9.4762889959        3.3669804986        2.7393122760
  H         9.7350461640        2.4558233610        3.2894974250
  C         9.9292693268        3.2388570743        1.2421994167
  O         9.7265045408        2.1821826005        0.6152389794
  O        10.4217233193        4.3205810802        0.7616451989
  C         7.9371400886        3.4536057027        2.7295347668
  H         7.5240130170        4.0381933851        1.8704659850
  H         7.6591229863        2.3674938230        2.4626932771
  C         7.2603843581        3.8956761773        3.9935709029
  H         7.7407769004        3.4767338913        4.8687753288
  C         7.3724146895        5.5477152540        4.2750299505
  O         7.0688772549        6.0437229234        3.2312484231
  O         7.6616852439        5.9157087770        5.4255940883
  C         5.7624308443        3.6001516678        4.0005677841
  H         5.3400298699        3.9905370366        3.0526892758
  H         5.2842981702        4.2444956533        4.8337506512
  C         5.3851296966        2.1341222091        4.2727659873
  H         6.0618343342        1.4522799664        3.7386535485
  C         5.5380282393        1.7290567965        5.7766869540
  O         6.0819580174        2.3740265895        6.6563913187
  O         5.0030800674        0.5460806308        5.9911723562
  C         3.9681691894        1.8161512358        3.8201129743
  H         3.9466255980        1.8253768183        2.7325633634
  H         3.8928602050        0.7064134586        3.9931080546
  C         2.8650376934        2.6594173680        4.4243996999
  H         3.1369280663        3.7111099995        4.5251630757
  C         1.6184455715        2.6792752316        3.4375067101
  O         2.0181986244        3.3404358710        2.3997313092
  O         0.5223966335        2.1523992584        3.6475461390
  C         2.3314066543        2.1564524862        5.7934314749
  H         1.9585424093        1.0995893084        5.6623960402
  H         3.1502212414        2.1787022502        6.4736818381
  H         1.4896267869        2.8056976282        6.0626352742
 Cu        19.9006733129        4.2515879146        6.8905336951
 Pb        13.3685505934        4.0281979381        6.3976524738
  O        20.7559193789        6.7065714169       10.7676315740
  H        21.1389781852        5.8555742029       10.9575249032
  H        20.9101163434        7.1798042882       11.6205559788
  O        18.9685068277        4.9809654818        8.6626721384
  H        18.5546311723        4.8123013957        9.5285217628
  H        19.0410307754        5.9549401154        8.6702538206
  O        14.7894504569        2.0565665893        7.5013795087
  H        15.4120766769        2.3967569493        8.1388922868
  H        14.6982377681        1.0662286309        7.7203943334
  O        11.9932894282        5.7051570492        7.9704529212
  H        12.6354227730        6.0018364644        8.6653413033
  H        11.3493405238        6.4680701519        7.7300681757
  O        19.8456740995        6.3639848945        7.0384579933
  H        20.7678479468        6.6769453409        7.0802353018
  H        19.4034886431        6.9871410764        6.3646888211
  O        20.9449146285        2.4973196975        6.9773129151
  H        21.8794884758        2.3820833465        7.2770031692
  H        20.4343705017        1.7376554991        7.1737468852
  O        18.2156338560        0.6694489355        5.1545686582
  H        18.0651281484       -0.1260972046        5.7552333868
  H        17.4317300390        0.6669131088        4.5944919186
  O        14.8127989246        6.1696255426        7.6853243990
  H        15.6969800490        6.1680374672        7.2437219941
  H        14.5587076451        7.1501661816        7.7780389706
  O        11.3400338430        1.3251740153        5.0609817823
  H        11.3754270317        0.4427044409        4.6313612532
  H        10.5507686001        1.3960274085        5.5769983797
  O        23.7839030121        4.9378662421        8.9673423486
  H        24.6476451609        4.3379673977        8.5027528336
  H        24.1313681653        6.0353368908        9.2842033945
  O         9.6031355580        4.5004110349        6.7458549794
  H         9.1659886039        3.6736497630        7.0929436935
  H         8.9743383788        5.2332971334        6.8045346276
  O        11.6977585574        7.6778835085        6.0626528595
  H        11.9898471516        8.3336352873        6.7239766845
  H        10.8988962777        7.9623614812        5.6281529068
  O        16.3955012521        5.9496031969        5.8367722067
  H        17.3247818848        5.9415108519        5.4562964821
  H        15.9901989962        6.7968253217        5.5222337302
  O        12.3014985579       -0.4832209032        7.5686789991
  H        11.7728620014       -1.0991207589        7.0418635653
  H        12.1681921469       -0.8971197513        8.4565744572
  O        19.3595184368        2.4583794937        9.0111648957
  H        19.2113620625        1.5429013597        9.2228992234
  H        19.3725715962        2.9700538044        9.8280966447
  O        20.5773344249        7.8890069313        5.2726721051
  H        21.4568665988        7.7715700514        4.8119636741
  H        20.2722477607        8.8277780141        4.9671231415
  O        13.9483918519        6.9853521069        3.4144914669
  H        14.6427127005        6.9110851733        2.6881378344
  H        13.6797828632        7.9276426038        3.3762028609
  O        12.2712382655        1.4980494432        9.0313862501
  H        12.9560454130        1.6752503993        9.6610185293
  H        11.4163226448        1.3716289182        9.4993575904
  O        14.0927559448        2.5307691041        9.6827349756
  H        14.4105623070        1.8148422970       10.3763677668
  H        14.2442375988        3.4873042106       10.0598807339
  O        16.0962936952        3.8519418663        9.2823441596
  H        17.0110584115        4.1131355864        9.3278724999
  H        15.5962338574        4.6412468776        8.9803203055
  O        14.3706192490        5.5355773501       10.1833007450
  H        13.8045698220        5.1613356326       10.9556878159
  H        14.8901295726        6.2867687381       10.5885190384
  O        21.6704403914        4.0538917083        9.4789081621
  H        22.1438506316        4.9757372965        9.6452749695
  H        21.9327647399        3.4143761218       10.1031727285
     166
 i =       13, time =        3.900, E =     -1041.7738971182
  C        27.7328048807        5.9413719403        6.3962800114
  O        28.1190068807        6.8893940147        7.0993861712
  O        28.2257555637        5.2720753645        5.4525463420
  C        26.2679694061        5.3033974594        6.4870088866
  H        26.3720961500        4.2414214113        6.2275318678
  H        25.9687517309        5.3190373410        7.5889694655
  C        25.2721530463        6.0752351309        5.5874949284
  H        24.2193337744        6.0493244156        6.0600499597
  H        25.5180801397        7.2539103017        5.5171873115
  C        25.1998057641        5.4781963088        4.2533007096
  H        26.2290117115        5.1897569250        3.8847801018
  C        25.0582553532        6.8823563644        2.9687429109
  O        24.6047015730        7.7612958620        3.5067408493
  O        25.4105517861        6.4327138700        1.9801059087
  C        24.1269459368        4.5640642554        3.8768809068
  H        24.1905553910        4.4056817602        2.7319064498
  H        24.3959379894        3.4722182929        4.3801585635
  C        22.7462090261        4.8428491764        4.3621107536
  H        22.5969399117        6.0251911379        4.4065283561
  C        22.5164315547        4.3503484408        5.7849595034
  O        21.7501266731        4.8425865929        6.5273531764
  O        23.1740663273        3.4089288740        6.1581262406
  C        21.7554973789        4.2051931114        3.4167119493
  H        22.0883669130        4.0025546933        2.3523244224
  H        21.3464053433        3.2624230823        3.7447430637
  C        20.4989224711        5.0431935556        3.2303433715
  H        20.2010007331        5.4149784655        4.1759419786
  C        20.7913549131        6.1890619337        2.2489386184
  O        21.2227035234        6.0656152012        1.1022682830
  O        20.6063855816        7.2721926967        2.8652565286
  C        19.2247132961        4.3662795481        2.6571299985
  H        19.4504862577        3.8417514621        1.7534224763
  H        18.6059033100        5.1600848684        2.4038674143
  C        18.5328069004        3.3282325126        3.5605859206
  H        19.1669492053        2.4144390566        3.4475711658
  C        18.6487184549        3.6666272560        5.0544000642
  O        18.7582977894        4.9365985861        5.4403216052
  O        18.8600077911        2.8509338563        5.9553950504
  C        17.0476752008        3.0805724421        3.2384239773
  H        16.8553109666        2.5706608348        2.2779149963
  H        16.6720102466        2.3760446259        3.9664747638
  C        16.2374473649        4.3604395131        3.2835461006
  H        16.7870766192        5.0753486755        3.8083458106
  C        15.9435623755        4.9410304386        1.8655068140
  O        16.2863892695        6.1575741222        1.7375628287
  O        15.3269435951        4.2266456031        1.0615598539
  C        14.8983070977        4.3592576348        4.0063596913
  H        15.1960565872        4.2542984347        5.0784513947
  H        14.4551976541        5.3314766204        3.9531998977
  C        14.2756743006        1.9035656006        3.9276051381
  O        14.1405729393        1.1803434123        2.9528867312
  O        14.5718136336        1.7241193888        5.1542176461
  C        13.8701065812        3.4504666374        3.4777573738
  H        13.8736000080        3.5009122737        2.4094140913
  C        12.3091688014        3.4990850541        3.7516358775
  H        11.8732681435        2.6196626501        3.2554546353
  H        12.0921970895        3.3059373198        4.7816430090
  C        11.6494462042        4.7765041539        3.3639016744
  H        11.9547526712        5.0568317881        2.3824007365
  C        11.8644854281        5.9705993747        4.2961874282
  O        12.1826887558        5.6312614616        5.5419217279
  O        11.6805089322        7.1272192972        3.9735883471
  C        10.0945676660        4.6045866927        3.4051145352
  H         9.8649301305        4.5306283939        4.5122953904
  H         9.6405508539        5.5525420232        2.9541419723
  C         9.4775112152        3.3651009182        2.7408640840
  H         9.7354618716        2.4548296552        3.2980951905
  C         9.9322610558        3.2434570603        1.2435012710
  O         9.7261646567        2.1838695385        0.6153393444
  O        10.4204587845        4.3214754529        0.7598728140
  C         7.9376708104        3.4520669205        2.7314534888
  H         7.5210000054        4.0335263338        1.8743410767
  H         7.6699590158        2.3715241071        2.4623960484
  C         7.2614251998        3.8983133085        3.9945584555
  H         7.7302429977        3.4686419965        4.8652846381
  C         7.3722052817        5.5430525423        4.2733775221
  O         7.0675232029        6.0444460097        3.2302369814
  O         7.6612449697        5.9164155399        5.4269533018
  C         5.7608596593        3.6012322088        3.9980698302
  H         5.3421093501        3.9931962430        3.0532230286
  H         5.2877596181        4.2406284407        4.8337066593
  C         5.3847908347        2.1343607750        4.2701954222
  H         6.0567358307        1.4575097168        3.7391412213
  C         5.5356267662        1.7265669001        5.7763342282
  O         6.0810264728        2.3749072468        6.6561587524
  O         5.0039518364        0.5467428812        5.9926801497
  C         3.9690494690        1.8154770534        3.8202480954
  H         3.9462543152        1.8230926522        2.7277131056
  H         3.8968061696        0.7026412088        3.9904733591
  C         2.8653866791        2.6586124915        4.4244343237
  H         3.1284064283        3.7123327846        4.5235989087
  C         1.6209241338        2.6824889516        3.4356909504
  O         2.0174662577        3.3412337950        2.3962328062
  O         0.5213246735        2.1547037869        3.6451950271
  C         2.3312596409        2.1578720974        5.7948483393
  H         1.9597445784        1.1035496895        5.6547950264
  H         3.1529898464        2.1856192864        6.4714329123
  H         1.4846317604        2.8106846683        6.0556743846
 Cu        19.9003900328        4.2512807293        6.8912627251
 Pb        13.3686907539        4.0277379787        6.3976158622
  O        20.7556073082        6.7076617366       10.7638250122
  H        21.1413346373        5.8609383485       10.9595499159
  H        20.9119761701        7.1759044516       11.6287288957
  O        18.9675810941        4.9815067498        8.6619931958
  H        18.5587643924        4.8172001719        9.5391199083
  H        19.0381337649        5.9567120294        8.6729703914
  O        14.7912639744        2.0560375521        7.5028294387
  H        15.4110493302        2.3969160261        8.1472522710
  H        14.7018752515        1.0589418861        7.7242735571
  O        11.9944140980        5.7064139859        7.9726374616
  H        12.6433554810        6.0027598244        8.6686696289
  H        11.3610489975        6.4811653763        7.7320135202
  O        19.8422438314        6.3638485781        7.0377795563
  H        20.7618113541        6.6798857372        7.0805453615
  H        19.4074210241        6.9796943101        6.3644386524
  O        20.9468018349        2.4936103919        6.9753549892
  H        21.8811291155        2.3870444504        7.2751897096
  H        20.4335364161        1.7333614897        7.1772668753
  O        18.2174200301        0.6645033834        5.1541324416
  H        18.0712741319       -0.1374311634        5.7523422707
  H        17.4227618813        0.6517861017        4.5899218443
  O        14.8135113993        6.1675198470        7.6858916887
  H        15.6916589277        6.1630588824        7.2413562361
  H        14.5670001976        7.1500050813        7.7710566263
  O        11.3397060194        1.3300413628        5.0608302894
  H        11.3860637374        0.4472514250        4.6404882231
  H        10.5476955078        1.4029044883        5.5743776059
  O        23.7843553048        4.9377222398        8.9676074152
  H        24.6618992968        4.3300789222        8.4930946746
  H        24.1348517627        6.0538286084        9.2873998535
  O         9.6029973629        4.5008167821        6.7474467110
  H         9.1603715112        3.6746092528        7.0886688596
  H         8.9640564534        5.2346672818        6.7992909168
  O        11.6988680833        7.6767054827        6.0636098232
  H        11.9868658838        8.3398375256        6.7251340574
  H        10.8976153877        7.9474086579        5.6217781149
  O        16.3948208578        5.9523036657        5.8373592127
  H        17.3291311527        5.9465183848        5.4645352226
  H        15.9873403340        6.8020606430        5.5266132138
  O        12.3041293594       -0.4859163260        7.5709872814
  H        11.7676329554       -1.1008565572        7.0437798690
  H        12.1711011559       -0.9147276847        8.4528204791
  O        19.3616666938        2.4586128122        9.0121967738
  H        19.2119749244        1.5416905195        9.2219802213
  H        19.3700089781        2.9729788035        9.8271010549
  O        20.5759573411        7.8899790933        5.2718025241
  H        21.4551765340        7.7757463579        4.8132988013
  H        20.2621824714        8.8288921214        4.9626908269
  O        13.9511177384        6.9860907475        3.4154616339
  H        14.6431720770        6.9141588127        2.6864599224
  H        13.6821605007        7.9200372959        3.3709685102
  O        12.2707360089        1.4999348681        9.0315889925
  H        12.9496275737        1.6766135648        9.6643294602
  H        11.4101794182        1.3738769732        9.4908312753
  O        14.0932020610        2.5277149760        9.6865787226
  H        14.4096416424        1.8164697154       10.3834303599
  H        14.2422197810        3.4850135450       10.0701783422
  O        16.0963071168        3.8515278312        9.2820881887
  H        17.0156989154        4.1081809654        9.3218828929
  H        15.5960776586        4.6453142917        8.9852405239
  O        14.3705651878        5.5356394424       10.1845499643
  H        13.8094770265        5.1576656900       10.9569560093
  H        14.8843850874        6.2910123034       10.5907935715
  O        21.6681378841        4.0533003634        9.4793008993
  H        22.1520531933        4.9835189896        9.6454447647
  H        21.9350477629        3.4122614909       10.1059064875
     166
 i =       14, time =        4.200, E =     -1041.7993483985
  C        27.7346651067        5.9409618450        6.3954151009
  O        28.1203183957        6.8915073148        7.1000806104
  O        28.2262054289        5.2722514594        5.4524760666
  C        26.2713029102        5.2996280736        6.4911726851
  H        26.3764902088        4.2419341885        6.2233402700
  H        25.9610666338        5.3161212739        7.5883404116
  C        25.2734008976        6.0755755971        5.5876601757
  H        24.2046123340        6.0520562902        6.0620398662
  H        25.5196817417        7.2596562058        5.5200746241
  C        25.1992051221        5.4799821588        4.2540372451
  H        26.2411312698        5.1897732430        3.8837101733
  C        25.0602858226        6.8772403212        2.9758128899
  O        24.6010623278        7.7731074794        3.5139819464
  O        25.4142342076        6.4253032676        1.9685810895
  C        24.1250559400        4.5652757715        3.8765362939
  H        24.1921207483        4.4104132796        2.7231307010
  H        24.3963944979        3.4664145631        4.3809342272
  C        22.7475180910        4.8415855996        4.3612280043
  H        22.5986093200        6.0437322190        4.4062631095
  C        22.5138260960        4.3569297415        5.7788990631
  O        21.7463080454        4.8477148846        6.5327072951
  O        23.1806026463        3.4005217664        6.1606935033
  C        21.7549671392        4.2059145470        3.4163353810
  H        22.0862624098        4.0013793535        2.3389746326
  H        21.3425981091        3.2647818065        3.7412939663
  C        20.5003005304        5.0424179816        3.2300000816
  H        20.2037976790        5.4094599822        4.1766489617
  C        20.7900460939        6.1901164508        2.2548769539
  O        21.2243507049        6.0646065013        1.1002982542
  O        20.6048999312        7.2733122221        2.8634628744
  C        19.2249822280        4.3678659117        2.6578046715
  H        19.4494042156        3.8451399915        1.7528282486
  H        18.6060057669        5.1614555915        2.4078931935
  C        18.5335197140        3.3304596783        3.5605232174
  H        19.1662802754        2.4269280653        3.4492272450
  C        18.6487096117        3.6680181379        5.0557687253
  O        18.7562380084        4.9364598991        5.4378534135
  O        18.8589929226        2.8515452334        5.9536395376
  C        17.0483067209        3.0813142565        3.2370254318
  H        16.8552680044        2.5663735184        2.2772474438
  H        16.6729012938        2.3813995700        3.9662349879
  C        16.2374190777        4.3585618918        3.2826025136
  H        16.7869301305        5.0747472360        3.8039106831
  C        15.9434773443        4.9376209628        1.8649588061
  O        16.2855898665        6.1570151067        1.7371563484
  O        15.3270091945        4.2268781884        1.0585239034
  C        14.8985365807        4.3607226513        4.0048343931
  H        15.1941090802        4.2609924692        5.0744617095
  H        14.4558531379        5.3168832476        3.9636603202
  C        14.2749777077        1.9027299127        3.9255134866
  O        14.1426788204        1.1798029007        2.9527392184
  O        14.5730552003        1.7205305599        5.1564653852
  C        13.8714910363        3.4524860654        3.4802578123
  H        13.8707181885        3.5047864376        2.4129885798
  C        12.3067325906        3.4990720087        3.7495325922
  H        11.8769792919        2.6210119155        3.2586067009
  H        12.0990241414        3.3099287037        4.7796177442
  C        11.6527572837        4.7775877741        3.3663460983
  H        11.9598775999        5.0564908593        2.3816042231
  C        11.8624569260        5.9697469691        4.2948413313
  O        12.1827843762        5.6323000516        5.5427975361
  O        11.6809609582        7.1262353257        3.9724973612
  C        10.0937359846        4.6065966727        3.4036972834
  H         9.8693171726        4.5318356971        4.5094223455
  H         9.6426517998        5.5489302834        2.9566277981
  C         9.4782137959        3.3637694131        2.7422277942
  H         9.7353546299        2.4551309129        3.3032483189
  C         9.9351104917        3.2476051301        1.2448215734
  O         9.7260753288        2.1864753172        0.6154445019
  O        10.4194965314        4.3219768851        0.7582250812
  C         7.9381262738        3.4499226622        2.7337990177
  H         7.5186518152        4.0283913800        1.8778341699
  H         7.6784723717        2.3739251082        2.4631759498
  C         7.2619928432        3.9000637604        3.9953088840
  H         7.7195444380        3.4625635586        4.8628929356
  C         7.3719347121        5.5378736357        4.2722329374
  O         7.0663914567        6.0443679507        3.2286915128
  O         7.6607866524        5.9178523053        5.4282406141
  C         5.7597334294        3.6028504458        3.9964984210
  H         5.3417146104        3.9937940396        3.0532052513
  H         5.2905723195        4.2396714597        4.8316726238
  C         5.3846480455        2.1347089227        4.2681182331
  H         6.0522364743        1.4661963629        3.7405552992
  C         5.5336414538        1.7240958215        5.7758254341
  O         6.0800957932        2.3752984205        6.6561640031
  O         5.0047324863        0.5476836793        5.9944807640
  C         3.9701041314        1.8145985895        3.8198214605
  H         3.9450439344        1.8210974421        2.7211697076
  H         3.8985412631        0.6969747091        3.9915183895
  C         2.8658746597        2.6577728937        4.4248706039
  H         3.1207529579        3.7122654462        4.5232084318
  C         1.6232219825        2.6849776898        3.4341576097
  O         2.0169937186        3.3421867884        2.3931031623
  O         0.5204747282        2.1569074957        3.6431196877
  C         2.3311746258        2.1597010882        5.7965544580
  H         1.9616856642        1.1076932322        5.6487489460
  H         3.1544893806        2.1923121418        6.4696015798
  H         1.4789287427        2.8148166258        6.0505054853
 Cu        19.9001983055        4.2510804200        6.8922543494
 Pb        13.3686868376        4.0272633346        6.3975773457
  O        20.7557160633        6.7087729941       10.7606860801
  H        21.1439697069        5.8674966208       10.9618487378
  H        20.9117217511        7.1739147529       11.6370562070
  O        18.9662614853        4.9812071966        8.6609661816
  H        18.5628041546        4.8213805870        9.5490359130
  H        19.0345372808        5.9576456032        8.6755901926
  O        14.7930809694        2.0552864905        7.5041142534
  H        15.4107408324        2.3976440683        8.1564409432
  H        14.7050571165        1.0503392458        7.7283298689
  O        11.9952540496        5.7079582967        7.9751785445
  H        12.6497734964        6.0051164117        8.6671155057
  H        11.3740379960        6.4916554576        7.7352225881
  O        19.8388291704        6.3632941914        7.0379983842
  H        20.7558718599        6.6833753284        7.0788651278
  H        19.4132570949        6.9719577932        6.3631599654
  O        20.9483339584        2.4902399592        6.9735894109
  H        21.8806590726        2.3929016852        7.2718202618
  H        20.4323350584        1.7287369462        7.1781710137
  O        18.2188602744        0.6593431030        5.1534466541
  H        18.0797302214       -0.1506888868        5.7491274766
  H        17.4147424264        0.6367794261        4.5855345677
  O        14.8133275734        6.1658952910        7.6865842467
  H        15.6860036828        6.1567077367        7.2394429639
  H        14.5758184320        7.1482468450        7.7658663066
  O        11.3386591206        1.3357008378        5.0600389805
  H        11.3943461303        0.4521948794        4.6515314189
  H        10.5454110811        1.4079953571        5.5737377819
  O        23.7855016143        4.9374725859        8.9681344719
  H        24.6752301545        4.3227531567        8.4880362074
  H        24.1372840599        6.0643503728        9.2902700813
  O         9.6030112664        4.5019294502        6.7491080991
  H         9.1540338005        3.6761677116        7.0840922781
  H         8.9571496328        5.2338505622        6.7925559135
  O        11.7011506889        7.6759735297        6.0646811362
  H        11.9826010939        8.3455762112        6.7272018859
  H        10.8971948381        7.9333039736        5.6173638433
  O        16.3932745721        5.9551544637        5.8371841210
  H        17.3317490091        5.9515530769        5.4715607200
  H        15.9837749529        6.8096118339        5.5308122379
  O        12.3062888007       -0.4885187947        7.5732051630
  H        11.7617241398       -1.1017871762        7.0464529953
  H        12.1733511636       -0.9322799967        8.4481707619
  O        19.3630216609        2.4585557065        9.0127924135
  H        19.2138259426        1.5403076427        9.2187562280
  H        19.3677042029        2.9772790346        9.8257698085
  O        20.5745990287        7.8907146181        5.2704345945
  H        21.4513231454        7.7804056698        4.8129859670
  H        20.2532343437        8.8274516464        4.9602974882
  O        13.9536108499        6.9870662835        3.4160206139
  H        14.6428074599        6.9159480699        2.6852711102
  H        13.6819738130        7.9111682352        3.3646834038
  O        12.2697006902        1.5018554403        9.0323938942
  H        12.9431328888        1.6777044177        9.6703706331
  H        11.4043978256        1.3777211287        9.4824792223
  O        14.0941060972        2.5240946980        9.6900792618
  H        14.4070269880        1.8188982775       10.3879763580
  H        14.2422232552        3.4817064351       10.0801568837
  O        16.0965208313        3.8513914610        9.2818910379
  H        17.0220250525        4.1035880579        9.3136774270
  H        15.5984796124        4.6521672723        8.9893236238
  O        14.3702433915        5.5352672087       10.1857900211
  H        13.8168411289        5.1542947593       10.9575355124
  H        14.8796205107        6.2954153869       10.5913233497
  O        21.6654976353        4.0527033207        9.4798259963
  H        22.1584378083        4.9880242818        9.6445816389
  H        21.9379186978        3.4098508683       10.1094229222
     166
 i =       15, time =        4.500, E =     -1041.8227357938
  C        27.7352364445        5.9406066931        6.3947667087
  O        28.1213408277        6.8939272994        7.1009176259
  O        28.2273770741        5.2730804832        5.4525132069
  C        26.2742656120        5.2958224738        6.4959240606
  H        26.3807300803        4.2433491117        6.2200024726
  H        25.9556036271        5.3118544722        7.5869700148
  C        25.2733625042        6.0762911873        5.5877445381
  H        24.1922333508        6.0552018905        6.0624945567
  H        25.5199031203        7.2643996563        5.5209418367
  C        25.1992988125        5.4819370447        4.2544155344
  H        26.2548342797        5.1909900140        3.8822687578
  C        25.0614927047        6.8721607479        2.9829703539
  O        24.5973868145        7.7846288297        3.5214094765
  O        25.4180850756        6.4177507478        1.9567709872
  C        24.1233600671        4.5657121807        3.8762154294
  H        24.1930909808        4.4137046591        2.7172148556
  H        24.3958288452        3.4608602018        4.3828199607
  C        22.7487066405        4.8402676927        4.3608279042
  H        22.5993069936        6.0582773671        4.4055313063
  C        22.5119347604        4.3631189179        5.7730298352
  O        21.7424524937        4.8529797975        6.5380112365
  O        23.1861323430        3.3917775382        6.1626811896
  C        21.7538072430        4.2058650847        3.4156299628
  H        22.0838947523        3.9997369521        2.3261773205
  H        21.3381972961        3.2651372347        3.7376578520
  C        20.5013292678        5.0421965564        3.2289680101
  H        20.2068442043        5.4044666711        4.1787390557
  C        20.7888800804        6.1909446334        2.2602486185
  O        21.2265225085        6.0636086958        1.0981289455
  O        20.6033042755        7.2741431097        2.8611943773
  C        19.2251953764        4.3697832726        2.6584874348
  H        19.4471376755        3.8488997616        1.7528407438
  H        18.6059493530        5.1650412243        2.4113953983
  C        18.5341367186        3.3322807525        3.5608072797
  H        19.1652702346        2.4375949061        3.4526937399
  C        18.6490357706        3.6690352650        5.0563991364
  O        18.7542114201        4.9353453743        5.4353800460
  O        18.8582091378        2.8511122993        5.9513487448
  C        17.0494291780        3.0823908128        3.2361683597
  H        16.8559443647        2.5593173443        2.2798997051
  H        16.6728261190        2.3876546871        3.9621317169
  C        16.2373079809        4.3559571556        3.2813637940
  H        16.7851345990        5.0744319366        3.8021285176
  C        15.9430938155        4.9349174904        1.8644649727
  O        16.2844932146        6.1566239015        1.7366857703
  O        15.3273833490        4.2271553009        1.0558923246
  C        14.8985579389        4.3616317521        4.0028284569
  H        15.1897902464        4.2672858008        5.0687659961
  H        14.4557654076        5.3040411495        3.9743365164
  C        14.2742742560        1.9026519617        3.9231007271
  O        14.1454612826        1.1792048701        2.9525886724
  O        14.5747298679        1.7171905346        5.1586246007
  C        13.8719477920        3.4536813554        3.4829700472
  H        13.8678108646        3.5089730109        2.4148927241
  C        12.3039479375        3.4995042622        3.7471221467
  H        11.8804003649        2.6211158753        3.2623775708
  H        12.1053568763        3.3136632607        4.7769931328
  C        11.6556434864        4.7782410947        3.3682830602
  H        11.9635919089        5.0562469123        2.3791853064
  C        11.8606676830        5.9685312061        4.2935892203
  O        12.1821154763        5.6329925321        5.5431726544
  O        11.6810654665        7.1253977256        3.9714779934
  C        10.0928263015        4.6083198390        3.4030749959
  H         9.8723973933        4.5322787994        4.5058112080
  H         9.6451752834        5.5430540102        2.9601324870
  C         9.4788567328        3.3624331370        2.7434850400
  H         9.7357232465        2.4544114094        3.3082731327
  C         9.9375339047        3.2517940345        1.2459780778
  O         9.7264056389        2.1890505286        0.6146863784
  O        10.4187128663        4.3225035184        0.7564129485
  C         7.9383819418        3.4481077546        2.7365171438
  H         7.5164727526        4.0262168238        1.8799442053
  H         7.6865651721        2.3750575905        2.4649243016
  C         7.2624272958        3.9014261610        3.9957361297
  H         7.7098659047        3.4561960965        4.8606438913
  C         7.3710434943        5.5321936164        4.2714240512
  O         7.0653383489        6.0445297615        3.2271377795
  O         7.6607519906        5.9195893823        5.4295905719
  C         5.7588695445        3.6048633785        3.9948523526
  H         5.3432451043        3.9973103523        3.0551826055
  H         5.2952478441        4.2369357883        4.8288544929
  C         5.3837792408        2.1349425166        4.2658088426
  H         6.0496008343        1.4774447995        3.7427561678
  C         5.5317635947        1.7206346715        5.7749921231
  O         6.0795526597        2.3760684269        6.6561947316
  O         5.0056291557        0.5484907504        5.9954627734
  C         3.9712369426        1.8138373068        3.8191248319
  H         3.9450294983        1.8207882817        2.7162369680
  H         3.8997659124        0.6912928937        3.9936585899
  C         2.8660141196        2.6563704708        4.4255136146
  H         3.1120668404        3.7107108654        4.5227652188
  C         1.6253169375        2.6873094093        3.4328100290
  O         2.0164175140        3.3434787625        2.3896385303
  O         0.5196611937        2.1596455212        3.6410328211
  C         2.3307151777        2.1616333929        5.7976169648
  H         1.9646320071        1.1120690075        5.6453645319
  H         3.1556067888        2.2006044756        6.4714069653
  H         1.4763041625        2.8211479358        6.0459248719
 Cu        19.8999510788        4.2507360629        6.8932452404
 Pb        13.3687202946        4.0267169841        6.3974857613
  O        20.7557716277        6.7093652994       10.7578857006
  H        21.1486375138        5.8719737520       10.9664957331
  H        20.9128342774        7.1754242133       11.6445214990
  O        18.9652304432        4.9803181541        8.6605398889
  H        18.5678844548        4.8241289761        9.5585567707
  H        19.0322829140        5.9589153957        8.6774318786
  O        14.7958977571        2.0546750697        7.5053756239
  H        15.4133676286        2.3964509043        8.1659112566
  H        14.7069217682        1.0428312190        7.7291808297
  O        11.9949471422        5.7093580407        7.9775611545
  H        12.6567581250        6.0083103106        8.6634260284
  H        11.3881638395        6.5032228732        7.7386420156
  O        19.8355839207        6.3633083377        7.0386276221
  H        20.7499212578        6.6884356835        7.0774149835
  H        19.4178620942        6.9627705704        6.3600882455
  O        20.9499024681        2.4872381758        6.9708613180
  H        21.8831249621        2.4019010948        7.2659616603
  H        20.4286308011        1.7213033184        7.1753631948
  O        18.2195505375        0.6539410130        5.1532523323
  H        18.0886016652       -0.1624576506        5.7454780763
  H        17.4066664286        0.6225658860        4.5804602628
  O        14.8132949220        6.1642463919        7.6872388698
  H        15.6814913479        6.1518210468        7.2338799339
  H        14.5853535995        7.1448102469        7.7612173530
  O        11.3376643998        1.3415169969        5.0589360259
  H        11.4032681732        0.4611479507        4.6633840848
  H        10.5435754610        1.4132852118        5.5718812845
  O        23.7871855241        4.9374184559        8.9686848231
  H        24.6869522929        4.3179355567        8.4830979370
  H        24.1417150219        6.0738704336        9.2897766946
  O         9.6028619033        4.5029873175        6.7502297170
  H         9.1482771738        3.6782923971        7.0773833131
  H         8.9513824549        5.2308974079        6.7851737430
  O        11.7037043986        7.6756533889        6.0660873251
  H        11.9765478808        8.3536145209        6.7282919522
  H        10.8993122622        7.9164415134        5.6143550855
  O        16.3913694517        5.9584286975        5.8366674184
  H        17.3346473580        5.9547505287        5.4811696497
  H        15.9821615957        6.8164059567        5.5354146063
  O        12.3075761117       -0.4916241966        7.5756326686
  H        11.7557904679       -1.1001992887        7.0477096919
  H        12.1767967500       -0.9491721763        8.4418824575
  O        19.3642717331        2.4583733035        9.0127423866
  H        19.2160493714        1.5363674934        9.2167193360
  H        19.3640873640        2.9799509093        9.8260394389
  O        20.5731954041        7.8917484742        5.2699915137
  H        21.4497297856        7.7848129821        4.8132711661
  H        20.2439737202        8.8240593911        4.9565525536
  O        13.9563140602        6.9875188378        3.4159179639
  H        14.6413225314        6.9208391163        2.6852995193
  H        13.6839416297        7.9028353289        3.3576201712
  O        12.2682622789        1.5040895346        9.0333654876
  H        12.9373143530        1.6807302343        9.6764330474
  H        11.3990899551        1.3816071978        9.4744760896
  O        14.0943505748        2.5204508170        9.6935276775
  H        14.4037956291        1.8220169010       10.3923471526
  H        14.2408289873        3.4784161996       10.0894420502
  O        16.0969964760        3.8511096464        9.2812987853
  H        17.0285298338        4.0985305523        9.3051680188
  H        15.5958279464        4.6586487262        8.9897696659
  O        14.3700063757        5.5354435233       10.1870760078
  H        13.8236822561        5.1488725422       10.9578113279
  H        14.8744793734        6.3003769852       10.5943486651
  O        21.6629504408        4.0529769075        9.4796567665
  H        22.1623185425        4.9911212212        9.6432853833
  H        21.9410455717        3.4080102568       10.1102070011
     166
 i =       16, time =        4.800, E =     -1041.8478659954
  C        27.7352336618        5.9398874558        6.3936326329
  O        28.1223220714        6.8959911478        7.1016755857
  O        28.2291465212        5.2727850359        5.4525298199
  C        26.2770941962        5.2919831879        6.5004764679
  H        26.3815533936        4.2441926103        6.2186133958
  H        25.9490749014        5.3071418526        7.5857991206
  C        25.2721655978        6.0771373632        5.5878759982
  H        24.1798040157        6.0596535331        6.0624676832
  H        25.5196883505        7.2674340356        5.5200536580
  C        25.1998942803        5.4844325566        4.2551037004
  H        26.2655558733        5.1926532025        3.8810885817
  C        25.0632152571        6.8672377794        2.9900057839
  O        24.5933655050        7.7959451239        3.5286600437
  O        25.4213475189        6.4101271677        1.9448931981
  C        24.1217489104        4.5658520576        3.8761603710
  H        24.1931434766        4.4160138947        2.7137496420
  H        24.3942868162        3.4572005824        4.3804588072
  C        22.7505313391        4.8385103568        4.3603212530
  H        22.5996531668        6.0699282027        4.4057249891
  C        22.5103488345        4.3698589052        5.7669551003
  O        21.7387358884        4.8587048699        6.5435033329
  O        23.1912411979        3.3838128922        6.1639964664
  C        21.7531946823        4.2049350142        3.4144869628
  H        22.0825434219        3.9969306331        2.3158956746
  H        21.3336110460        3.2653061516        3.7345468441
  C        20.5027868910        5.0426800620        3.2281717401
  H        20.2082509615        5.4020438330        4.1793572534
  C        20.7874246111        6.1915796656        2.2655213971
  O        21.2285195227        6.0630688824        1.0958690178
  O        20.6010724534        7.2750867960        2.8599807122
  C        19.2245798597        4.3722918530        2.6594749227
  H        19.4461399386        3.8522250553        1.7535631458
  H        18.6027077494        5.1721062489        2.4187628147
  C        18.5344358903        3.3333735069        3.5605084102
  H        19.1649901996        2.4472970257        3.4537207552
  C        18.6499383679        3.6704694339        5.0572309400
  O        18.7525607782        4.9342440495        5.4332944176
  O        18.8569910245        2.8497105287        5.9495644385
  C        17.0505670954        3.0833287921        3.2359724446
  H        16.8551414934        2.5506799106        2.2826511701
  H        16.6699598980        2.3915040764        3.9585082013
  C        16.2358413002        4.3545367355        3.2799438209
  H        16.7869946565        5.0743555477        3.8006678139
  C        15.9423043936        4.9323997896        1.8637815170
  O        16.2836554735        6.1561941941        1.7364158997
  O        15.3282721960        4.2273555860        1.0535786426
  C        14.8982563686        4.3627675429        4.0011237320
  H        15.1832188293        4.2704510731        5.0638749045
  H        14.4543843204        5.2956297937        3.9835911854
  C        14.2730511269        1.9021852278        3.9208352517
  O        14.1481514052        1.1783502061        2.9528265969
  O        14.5762806074        1.7141372602        5.1598753213
  C        13.8725574553        3.4552790674        3.4863663382
  H        13.8673599707        3.5123129061        2.4148092526
  C        12.3025564793        3.4995920124        3.7445427390
  H        11.8846290102        2.6219176684        3.2647428732
  H        12.1116518561        3.3161343010        4.7755645871
  C        11.6586662653        4.7792644411        3.3703696256
  H        11.9673780150        5.0536594369        2.3753629165
  C        11.8590768230        5.9669860717        4.2923008531
  O        12.1811023870        5.6336975825        5.5440651265
  O        11.6803945752        7.1242274438        3.9704571617
  C        10.0915251111        4.6101747495        3.4027101233
  H         9.8754136973        4.5346502296        4.4995569160
  H         9.6473204004        5.5382874824        2.9651519337
  C         9.4797140722        3.3615306006        2.7445161334
  H         9.7356078103        2.4569040122        3.3099832021
  C         9.9398095443        3.2563603135        1.2469821432
  O         9.7271169655        2.1919500346        0.6137525461
  O        10.4176235467        4.3225419129        0.7546424869
  C         7.9395612037        3.4464316123        2.7388536653
  H         7.5151676174        4.0242813898        1.8810701423
  H         7.6947744882        2.3760349106        2.4654907077
  C         7.2629619352        3.9023006160        3.9959572051
  H         7.7006101553        3.4519659326        4.8599746209
  C         7.3697675625        5.5262246709        4.2709753701
  O         7.0641095205        6.0449479765        3.2252315999
  O         7.6602423907        5.9217942883        5.4313768597
  C         5.7582700985        3.6060476806        3.9933809593
  H         5.3483869602        3.9997820899        3.0584459503
  H         5.2999476582        4.2366374605        4.8241247281
  C         5.3832775736        2.1356587112        4.2634691554
  H         6.0494230741        1.4887012615        3.7471554766
  C         5.5302436732        1.7164408757        5.7744002027
  O         6.0786215531        2.3774401911        6.6570816270
  O         5.0065139459        0.5496049508        5.9962021943
  C         3.9726414088        1.8123788158        3.8182065212
  H         3.9455337190        1.8218481310        2.7108073007
  H         3.8999284623        0.6838057364        3.9962307957
  C         2.8658027562        2.6551438445        4.4253247244
  H         3.1025108698        3.7074735968        4.5211372735
  C         1.6281202496        2.6893868392        3.4313254214
  O         2.0157903921        3.3446661130        2.3863920832
  O         0.5180953966        2.1628455827        3.6392352865
  C         2.3298199944        2.1627675583        5.7986632936
  H         1.9685179830        1.1180331414        5.6443533789
  H         3.1584440494        2.2102460611        6.4722459320
  H         1.4759025647        2.8245106081        6.0440974288
 Cu        19.8998000178        4.2506641171        6.8940570803
 Pb        13.3687710337        4.0263092962        6.3973128396
  O        20.7561212967        6.7096673046       10.7550009882
  H        21.1537425070        5.8742686787       10.9727411528
  H        20.9123061314        7.1760277219       11.6514489613
  O        18.9640166808        4.9794296611        8.6604962375
  H        18.5704045041        4.8257735032        9.5677464134
  H        19.0306552744        5.9614051981        8.6770463801
  O        14.7978978350        2.0538882716        7.5064168861
  H        15.4140037813        2.3964072368        8.1774427855
  H        14.7075320464        1.0354379489        7.7288002322
  O        11.9947911130        5.7107058271        7.9799195278
  H        12.6652786438        6.0082791671        8.6595351492
  H        11.4051626939        6.5143324219        7.7403864845
  O        19.8329213801        6.3639758109        7.0398987235
  H        20.7455011918        6.6944102539        7.0773328846
  H        19.4256862079        6.9521520528        6.3577565363
  O        20.9511613413        2.4844274442        6.9681425977
  H        21.8864635783        2.4097994614        7.2608494544
  H        20.4248558286        1.7129244446        7.1730604689
  O        18.2198324730        0.6484553299        5.1528103928
  H        18.1002104314       -0.1773746165        5.7407858058
  H        17.4001531954        0.6095459173        4.5740752354
  O        14.8131336817        6.1625091401        7.6876866523
  H        15.6773419111        6.1453164828        7.2249536145
  H        14.5948100636        7.1433108984        7.7584931728
  O        11.3366340682        1.3477039287        5.0583818937
  H        11.4127136195        0.4701799471        4.6761347661
  H        10.5420080574        1.4198047829        5.5695216141
  O        23.7886569608        4.9375820449        8.9695729722
  H        24.6959897022        4.3166989097        8.4817340872
  H        24.1462105361        6.0756299790        9.2887018733
  O         9.6026554047        4.5038592088        6.7513061872
  H         9.1456837658        3.6829475967        7.0732264232
  H         8.9467559133        5.2290934050        6.7748172351
  O        11.7061636756        7.6754671784        6.0682444767
  H        11.9709619961        8.3623766878        6.7291965856
  H        10.9015992618        7.9009068686        5.6114416363
  O        16.3902932726        5.9619794357        5.8356574452
  H        17.3387569678        5.9591298861        5.4882724622
  H        15.9800858483        6.8241144243        5.5397649867
  O        12.3091636438       -0.4947369831        7.5779191060
  H        11.7475817425       -1.0980641267        7.0475153780
  H        12.1794370596       -0.9661217476        8.4346643353
  O        19.3651674735        2.4581453920        9.0124980246
  H        19.2193046112        1.5334058077        9.2113936251
  H        19.3605064261        2.9834773313        9.8275135388
  O        20.5722038761        7.8929681479        5.2697332068
  H        21.4462057225        7.7922004301        4.8140395236
  H        20.2364681678        8.8189757419        4.9551167383
  O        13.9588690140        6.9884364487        3.4151229836
  H        14.6397835934        6.9259307063        2.6838252133
  H        13.6835251280        7.8958659245        3.3503226953
  O        12.2661657255        1.5065771701        9.0336641909
  H        12.9273482132        1.6841159068        9.6819443300
  H        11.3946243597        1.3866372362        9.4674982823
  O        14.0949378569        2.5172497585        9.6975689782
  H        14.4024346958        1.8239006052       10.3983067322
  H        14.2399256893        3.4707602939       10.0990386456
  O        16.0968651513        3.8500545491        9.2809551396
  H        17.0331136971        4.0930941724        9.2975141066
  H        15.5969102884        4.6642794357        8.9905992056
  O        14.3700093596        5.5351509918       10.1881545081
  H        13.8304674600        5.1456220315       10.9579675327
  H        14.8686614176        6.3032653122       10.5957460993
  O        21.6603000073        4.0539989564        9.4796807451
  H        22.1657805983        4.9883097024        9.6414778235
  H        21.9471600659        3.4017489684       10.1128258683
     166
 i =       17, time =        5.100, E =     -1041.8739718065
  C        27.7348524464        5.9393430420        6.3930338283
  O        28.1226186359        6.8981740193        7.1022636839
  O        28.2307728813        5.2728329577        5.4524686352
  C        26.2802030444        5.2886140768        6.5049623301
  H        26.3816492014        4.2457157509        6.2163416585
  H        25.9432867706        5.3038694270        7.5846177075
  C        25.2708085453        6.0764900938        5.5888016839
  H        24.1704355195        6.0650748389        6.0617503558
  H        25.5201293501        7.2682140740        5.5175931201
  C        25.2008315330        5.4862878646        4.2560472899
  H        26.2734385070        5.1927523869        3.8808947612
  C        25.0649980083        6.8622914819        2.9970523033
  O        24.5890197895        7.8073689702        3.5354900223
  O        25.4245879029        6.4026052950        1.9338762423
  C        24.1203432581        4.5664074402        3.8758963429
  H        24.1919095070        4.4186455628        2.7125970810
  H        24.3905951583        3.4575635039        4.3783956317
  C        22.7528715977        4.8368526690        4.3591931839
  H        22.6007916609        6.0791544697        4.4073023303
  C        22.5094987714        4.3759494783        5.7611095046
  O        21.7349105914        4.8645627530        6.5492952153
  O        23.1965775352        3.3765161243        6.1649924264
  C        21.7524171005        4.2042932618        3.4140739221
  H        22.0825162485        3.9938541030        2.3077220161
  H        21.3306570179        3.2669394769        3.7332359318
  C        20.5045709077        5.0423300950        3.2263376678
  H        20.2087280626        5.4001254515        4.1810616917
  C        20.7859677123        6.1923131768        2.2709854792
  O        21.2306768550        6.0616195082        1.0937879873
  O        20.5990362483        7.2754229697        2.8587885501
  C        19.2245829096        4.3746997146        2.6604876359
  H        19.4427822910        3.8556129852        1.7517240001
  H        18.5978061198        5.1819548659        2.4253227765
  C        18.5349189172        3.3344869234        3.5600827099
  H        19.1669605724        2.4564064459        3.4579159935
  C        18.6499974657        3.6721532516        5.0590806066
  O        18.7504622043        4.9331314908        5.4311381525
  O        18.8554855377        2.8476514160        5.9479250681
  C        17.0516460851        3.0843096344        3.2360695810
  H        16.8536381341        2.5435653376        2.2854046117
  H        16.6659222227        2.3960657251        3.9541248321
  C        16.2338613733        4.3537441880        3.2784468184
  H        16.7904107714        5.0720696080        3.7982121586
  C        15.9413517613        4.9292102594        1.8633045796
  O        16.2826390534        6.1554136816        1.7360403617
  O        15.3292711141        4.2273954908        1.0513354922
  C        14.8979334162        4.3641746044        3.9997741250
  H        15.1783959979        4.2739325566        5.0601128737
  H        14.4543554187        5.2894399219        3.9907854660
  C        14.2717338900        1.9014270159        3.9184473683
  O        14.1509214746        1.1780716961        2.9530963095
  O        14.5777744512        1.7109261392        5.1612105841
  C        13.8723315451        3.4566865636        3.4899407507
  H        13.8668852516        3.5152925178        2.4133186970
  C        12.3005265628        3.4998612357        3.7421583697
  H        11.8884425561        2.6219218459        3.2648022495
  H        12.1147299028        3.3175414314        4.7738036779
  C        11.6618207491        4.7792677459        3.3726170206
  H        11.9729983240        5.0523095837        2.3708724187
  C        11.8565350449        5.9656475224        4.2905166168
  O        12.1806163629        5.6342546254        5.5448758769
  O        11.6792323960        7.1229770205        3.9694723889
  C        10.0900458631        4.6119148390        3.4026338857
  H         9.8769697069        4.5371989576        4.4931663948
  H         9.6495132937        5.5328621290        2.9707857859
  C         9.4805108070        3.3601934991        2.7457101575
  H         9.7352402605        2.4572585400        3.3102564354
  C         9.9428130698        3.2605786299        1.2483875344
  O         9.7273372696        2.1944401473        0.6135276859
  O        10.4165710234        4.3220861755        0.7526058211
  C         7.9406279411        3.4445325576        2.7414851757
  H         7.5137685413        4.0253268628        1.8812040418
  H         7.7028588136        2.3795557918        2.4658321831
  C         7.2637394437        3.9039905159        3.9968552707
  H         7.6931710853        3.4449570444        4.8598924841
  C         7.3685846669        5.5199179816        4.2700888202
  O         7.0624655905        6.0454690021        3.2238634702
  O         7.6597167679        5.9241308782        5.4330337551
  C         5.7576286768        3.6076490406        3.9919372451
  H         5.3537017004        4.0037694473        3.0624021639
  H         5.3051884322        4.2362347544        4.8192155673
  C         5.3819228305        2.1360546235        4.2615313439
  H         6.0505382117        1.4990629145        3.7505470166
  C         5.5292574434        1.7118721724        5.7745979177
  O         6.0781792603        2.3784620120        6.6580278175
  O         5.0069820436        0.5507659585        5.9974840013
  C         3.9737413882        1.8108077072        3.8168584147
  H         3.9451805201        1.8219715098        2.7061172574
  H         3.8987916573        0.6769350324        3.9982024591
  C         2.8650672485        2.6536207879        4.4259866862
  H         3.0951188680        3.7052093056        4.5194857746
  C         1.6312263496        2.6912500754        3.4298298761
  O         2.0146660449        3.3461721982        2.3833906154
  O         0.5160057482        2.1664980344        3.6382531231
  C         2.3286655917        2.1639042248        5.7993887444
  H         1.9710206508        1.1231137102        5.6438197031
  H         3.1618626037        2.2191303860        6.4715032529
  H         1.4744988567        2.8271165405        6.0442145502
 Cu        19.8994664669        4.2507602480        6.8946161395
 Pb        13.3687947328        4.0259296076        6.3970463174
  O        20.7566465347        6.7110978003       10.7527459539
  H        21.1594881002        5.8770832934       10.9772253565
  H        20.9138518228        7.1730974593       11.6568434338
  O        18.9632304204        4.9783331303        8.6604460622
  H        18.5728787465        4.8304148755        9.5781042908
  H        19.0303447418        5.9656225739        8.6774064462
  O        14.7993166283        2.0528091152        7.5075035181
  H        15.4133018219        2.3990417572        8.1871670365
  H        14.7073439346        1.0295088358        7.7268550101
  O        11.9948787268        5.7124826561        7.9826057342
  H        12.6718738223        6.0059297129        8.6563044830
  H        11.4210676775        6.5257833774        7.7410535456
  O        19.8299373139        6.3640512627        7.0415696337
  H        20.7380314017        6.6993666911        7.0773538184
  H        19.4341300049        6.9428879787        6.3562571279
  O        20.9520213878        2.4811373223        6.9664671946
  H        21.8909551697        2.4187649161        7.2578197782
  H        20.4213287466        1.7057474121        7.1734090921
  O        18.2197766784        0.6435355465        5.1519211134
  H        18.1095521746       -0.1941007547        5.7337767782
  H        17.3940819377        0.5962354695        4.5680290258
  O        14.8124890445        6.1608662837        7.6887820266
  H        15.6712520957        6.1351929421        7.2160021526
  H        14.6051788305        7.1402400560        7.7562508395
  O        11.3359354772        1.3542710428        5.0573539427
  H        11.4200587209        0.4772185485        4.6876011603
  H        10.5403931425        1.4250355251        5.5693948725
  O        23.7904602269        4.9375166615        8.9702404061
  H        24.7007005903        4.3171502319        8.4799084404
  H        24.1489349700        6.0703445677        9.2879271164
  O         9.6027394168        4.5049448597        6.7524821520
  H         9.1416363813        3.6888674193        7.0693528578
  H         8.9425804316        5.2273966495        6.7630344898
  O        11.7086025797        7.6761837387        6.0702172088
  H        11.9667819373        8.3712612477        6.7281014529
  H        10.9026735034        7.8845153076        5.6077447396
  O        16.3891530951        5.9654461113        5.8348023609
  H        17.3435024583        5.9651337810        5.4978774412
  H        15.9768716859        6.8331519683        5.5445782996
  O        12.3110037435       -0.4977612609        7.5806316696
  H        11.7426899639       -1.0927025365        7.0459964026
  H        12.1804180269       -0.9830553070        8.4300644795
  O        19.3656254747        2.4574227600        9.0126201624
  H        19.2204874761        1.5290283459        9.2074118238
  H        19.3555393291        2.9870280205        9.8279072649
  O        20.5713357724        7.8939501358        5.2694438776
  H        21.4411187716        7.7972194862        4.8138334702
  H        20.2305805525        8.8117675622        4.9532645942
  O        13.9608783676        6.9891386922        3.4142573859
  H        14.6401234132        6.9296050625        2.6798247469
  H        13.6825510278        7.8876718295        3.3430949865
  O        12.2635977460        1.5097616060        9.0336511349
  H        12.9172473416        1.6878541612        9.6894407116
  H        11.3875911966        1.3919037060        9.4601840728
  O        14.0949703168        2.5135632138        9.7022162426
  H        14.3986360822        1.8289478643       10.4021507427
  H        14.2399787753        3.4624212092       10.1077601826
  O        16.0964035501        3.8490638116        9.2794864871
  H        17.0372614572        4.0864814701        9.2906790683
  H        15.5982010659        4.6675491681        8.9924796763
  O        14.3698252205        5.5349634606       10.1890902408
  H        13.8357643649        5.1444099951       10.9586271413
  H        14.8608831409        6.3056932658       10.5980853740
  O        21.6569744503        4.0551217777        9.4794934561
  H        22.1669478807        4.9832765963        9.6374524063
  H        21.9510005720        3.3915646353       10.1172569973
     166
 i =       18, time =        5.400, E =     -1041.9015386039
  C        27.7351769269        5.9383920947        6.3920921885
  O        28.1221914705        6.9006002952        7.1026850561
  O        28.2322474059        5.2728317311        5.4524714964
  C        26.2831230650        5.2848947486        6.5091785738
  H        26.3809464806        4.2506176507        6.2125726799
  H        25.9357370332        5.3040681650        7.5846600689
  C        25.2695155156        6.0759799100        5.5899021933
  H        24.1638055124        6.0692661637        6.0607669873
  H        25.5188800378        7.2647708640        5.5166034208
  C        25.2017666292        5.4879116309        4.2568410939
  H        26.2774848900        5.1950279997        3.8817921082
  C        25.0667831362        6.8566743187        3.0031842486
  O        24.5840463705        7.8190895862        3.5423308362
  O        25.4273278566        6.3953703365        1.9234230587
  C        24.1186525732        4.5662001751        3.8756926476
  H        24.1916680638        4.4224546465        2.7186614278
  H        24.3885494792        3.4578738255        4.3753701722
  C        22.7542331719        4.8360174918        4.3582298220
  H        22.6022439695        6.0899883578        4.4093226052
  C        22.5085008822        4.3816237234        5.7556004439
  O        21.7307291063        4.8706027984        6.5554652233
  O        23.2017778900        3.3695813645        6.1658651427
  C        21.7514584941        4.2032645206        3.4133354018
  H        22.0836766552        3.9929611278        2.3019303853
  H        21.3292854072        3.2685515365        3.7316003345
  C        20.5063024815        5.0423541390        3.2248715581
  H        20.2093998792        5.3987956353        4.1813456542
  C        20.7849745947        6.1926467499        2.2760417800
  O        21.2325569508        6.0595745474        1.0912636959
  O        20.5968837257        7.2755097998        2.8579239358
  C        19.2247830013        4.3774703799        2.6615062643
  H        19.4413881550        3.8564879918        1.7476813931
  H        18.5905921683        5.1953187697        2.4312273709
  C        18.5356901942        3.3359422596        3.5603939305
  H        19.1653274250        2.4641859655        3.4617466423
  C        18.6491765536        3.6742643375        5.0604344358
  O        18.7480336093        4.9326831550        5.4291295478
  O        18.8535638037        2.8451622643        5.9461938754
  C        17.0530168780        3.0848478782        3.2367531086
  H        16.8510682359        2.5362855692        2.2860083977
  H        16.6622934259        2.4001974492        3.9519019620
  C        16.2311014260        4.3526758016        3.2771186371
  H        16.7948158970        5.0719972099        3.7969311300
  C        15.9407142773        4.9266437602        1.8634823788
  O        16.2815776951        6.1538205913        1.7354310085
  O        15.3302583679        4.2270296574        1.0492799569
  C        14.8982338207        4.3655346344        3.9982121051
  H        15.1709812919        4.2761173877        5.0554334301
  H        14.4546829785        5.2842491862        3.9964112266
  C        14.2705040954        1.9009619717        3.9157490823
  O        14.1531231210        1.1771669946        2.9529980630
  O        14.5790464991        1.7071657896        5.1625889289
  C        13.8712233023        3.4579615276        3.4934190585
  H        13.8635465763        3.5178062534        2.4099333709
  C        12.2983151868        3.5002218747        3.7398236133
  H        11.8929689738        2.6220656195        3.2640331934
  H        12.1166767073        3.3168735638        4.7722360266
  C        11.6643317048        4.7793041421        3.3749504837
  H        11.9778629607        5.0523740940        2.3635085081
  C        11.8541505588        5.9641760572        4.2885932787
  O        12.1802496042        5.6348762686        5.5453750167
  O        11.6782394499        7.1219222150        3.9690377378
  C        10.0892278120        4.6141819420        3.4025640763
  H         9.8774072486        4.5400527371        4.4865102600
  H         9.6516849076        5.5259229715        2.9752223889
  C         9.4813176995        3.3586599723        2.7463152306
  H         9.7360273067        2.4560609609        3.3117218783
  C         9.9457511691        3.2643730861        1.2496310898
  O         9.7274410478        2.1966124469        0.6134526652
  O        10.4164893889        4.3220036455        0.7500835655
  C         7.9421983303        3.4423023452        2.7432645235
  H         7.5121588157        4.0242809595        1.8834462960
  H         7.7096055068        2.3847045952        2.4659102103
  C         7.2643993409        3.9054134551        3.9978390926
  H         7.6841910419        3.4344802591        4.8607274333
  C         7.3682179972        5.5129682602        4.2692281063
  O         7.0610268140        6.0455436485        3.2223943114
  O         7.6593509542        5.9262268512        5.4342935926
  C         5.7565279136        3.6090312961        3.9907671216
  H         5.3560981707        4.0086491295        3.0638610091
  H         5.3110542148        4.2351309448        4.8137929357
  C         5.3805015008        2.1370893624        4.2595019871
  H         6.0522771971        1.5093562481        3.7504233466
  C         5.5282782453        1.7073745957        5.7732586746
  O         6.0778546214        2.3794930657        6.6588159528
  O         5.0075953744        0.5519112598        5.9991046995
  C         3.9751662421        1.8089626526        3.8153451467
  H         3.9466742695        1.8230649490        2.6994652943
  H         3.8977880106        0.6720807121        4.0015081363
  C         2.8642128024        2.6519675481        4.4264936384
  H         3.0890934166        3.7018898505        4.5186393054
  C         1.6344544406        2.6935317385        3.4286023545
  O         2.0129820950        3.3479291861        2.3801342837
  O         0.5135301889        2.1700637231        3.6371754777
  C         2.3276072056        2.1660190422        5.8008774728
  H         1.9727787821        1.1265535474        5.6433866222
  H         3.1654763497        2.2294184914        6.4695982483
  H         1.4740351365        2.8311090311        6.0459601346
 Cu        19.8994951053        4.2507833987        6.8953119134
 Pb        13.3687050982        4.0256096425        6.3967577337
  O        20.7573975033        6.7128206467       10.7502191746
  H        21.1652619416        5.8761031511       10.9828974472
  H        20.9145734801        7.1688382205       11.6639925537
  O        18.9620053289        4.9773522833        8.6604371419
  H        18.5767370019        4.8331359954        9.5883701307
  H        19.0297859085        5.9709238822        8.6811656708
  O        14.8008914996        2.0507302475        7.5080977406
  H        15.4125435454        2.4030873956        8.1984494056
  H        14.7073673430        1.0232347430        7.7244659037
  O        11.9948527089        5.7141304738        7.9851883464
  H        12.6777028961        6.0032737826        8.6554632469
  H        11.4378533301        6.5369342985        7.7393260811
  O        19.8271784702        6.3641297250        7.0434525829
  H        20.7332541722        6.7039629214        7.0772486041
  H        19.4424954067        6.9323681287        6.3535123166
  O        20.9527612895        2.4778194984        6.9651340136
  H        21.8954341337        2.4262884919        7.2538034942
  H        20.4193078140        1.6971903584        7.1718456495
  O        18.2198042788        0.6384863749        5.1512407703
  H        18.1185867559       -0.2095593487        5.7253019897
  H        17.3898518398        0.5848270591        4.5632271738
  O        14.8120431430        6.1584610943        7.6899527158
  H        15.6654918286        6.1230751146        7.2058313112
  H        14.6148910771        7.1351308367        7.7524664157
  O        11.3350013420        1.3615191758        5.0564726846
  H        11.4234857246        0.4847791733        4.6995906112
  H        10.5366366331        1.4326667131        5.5702748213
  O        23.7922341409        4.9373043288        8.9705347703
  H        24.7031613072        4.3229428335        8.4773765955
  H        24.1501795570        6.0615478345        9.2871243420
  O         9.6023390489        4.5057260237        6.7534527437
  H         9.1359302023        3.6972965212        7.0630701982
  H         8.9370218664        5.2246196870        6.7504872337
  O        11.7102205142        7.6770563420        6.0725519210
  H        11.9602372963        8.3816088886        6.7275380583
  H        10.9038648117        7.8684382850        5.6021626011
  O        16.3883326120        5.9693016688        5.8341640134
  H        17.3484211697        5.9715608393        5.5066980537
  H        15.9733000385        6.8410717707        5.5491392956
  O        12.3132185471       -0.5012799883        7.5825582183
  H        11.7391750232       -1.0903533619        7.0449068751
  H        12.1820387357       -1.0001343019        8.4260423860
  O        19.3655269583        2.4568555362        9.0129002980
  H        19.2192489636        1.5260882502        9.2015915092
  H        19.3525035425        2.9888171484        9.8306974912
  O        20.5713099069        7.8937894792        5.2696113441
  H        21.4361094159        7.8017503460        4.8140279606
  H        20.2244359521        8.8014123196        4.9479685508
  O        13.9624527010        6.9892956308        3.4130143813
  H        14.6412315513        6.9344074693        2.6760954032
  H        13.6826143954        7.8820705626        3.3352349091
  O        12.2611313663        1.5129419993        9.0331456080
  H        12.9054627445        1.6899194550        9.6979621636
  H        11.3812532842        1.3989621251        9.4527749024
  O        14.0947591594        2.5095110759        9.7062772522
  H        14.3945029619        1.8345996297       10.4021519840
  H        14.2397997609        3.4547920437       10.1155066741
  O        16.0968656190        3.8478674479        9.2780916755
  H        17.0414604578        4.0819915204        9.2847732533
  H        15.5982997082        4.6693855369        8.9936817883
  O        14.3698453274        5.5351254143       10.1900710782
  H        13.8425355564        5.1432132468       10.9591278427
  H        14.8529939803        6.3054095387       10.6012028985
  O        21.6544852631        4.0561524670        9.4793936039
  H        22.1676435268        4.9731413222        9.6328819210
  H        21.9548406088        3.3829839530       10.1221200485
     166
 i =       19, time =        5.700, E =     -1041.9293467849
  C        27.7350113102        5.9372544263        6.3913035804
  O        28.1215613274        6.9033954260        7.1033661417
  O        28.2336612070        5.2724163459        5.4522842845
  C        26.2851709931        5.2820255203        6.5134027461
  H        26.3802331329        4.2577253791        6.2075688955
  H        25.9307489766        5.3021221243        7.5846455681
  C        25.2682552770        6.0755423854        5.5914342192
  H        24.1585144593        6.0733548714        6.0586745829
  H        25.5152315024        7.2581326701        5.5156610888
  C        25.2018000823        5.4899672657        4.2569422898
  H        26.2802359746        5.1978827500        3.8829729518
  C        25.0688952984        6.8514008616        3.0095217521
  O        24.5798229341        7.8301972304        3.5488195776
  O        25.4300823373        6.3888226175        1.9131920322
  C        24.1171606202        4.5659612572        3.8756023244
  H        24.1927632695        4.4264115501        2.7244503533
  H        24.3840267755        3.4557881815        4.3719842390
  C        22.7553097276        4.8360993098        4.3572672177
  H        22.6052992780        6.1004917867        4.4090057667
  C        22.5084016812        4.3869437675        5.7499616461
  O        21.7261372544        4.8764283938        6.5611897446
  O        23.2064946905        3.3627011703        6.1674809867
  C        21.7502575928        4.2027068010        3.4122708391
  H        22.0842884328        3.9916290081        2.3006103143
  H        21.3271083677        3.2698567379        3.7290568508
  C        20.5084030926        5.0423124972        3.2237443229
  H        20.2109513303        5.3967772776        4.1827820211
  C        20.7842767923        6.1927563864        2.2813698746
  O        21.2343384596        6.0576468666        1.0886103792
  O        20.5943031290        7.2753374575        2.8571242889
  C        19.2249877654        4.3806518399        2.6626437427
  H        19.4373837322        3.8584867594        1.7409491570
  H        18.5828050684        5.2097221867        2.4350200147
  C        18.5359737496        3.3371109558        3.5604095812
  H        19.1642292575        2.4702424043        3.4643868887
  C        18.6484567124        3.6759193425        5.0618043054
  O        18.7463041348        4.9315868247        5.4274440646
  O        18.8524333939        2.8419007647        5.9448768227
  C        17.0547548923        3.0850515449        3.2372129011
  H        16.8478154118        2.5276435306        2.2880033448
  H        16.6569224929        2.4018683488        3.9552523047
  C        16.2287225561        4.3520744723        3.2760240210
  H        16.7985150100        5.0722085441        3.7951713518
  C        15.9402919419        4.9239291120        1.8636996259
  O        16.2811087126        6.1520228948        1.7354066362
  O        15.3309537151        4.2266771604        1.0470357793
  C        14.8985905410        4.3668644174        3.9967776873
  H        15.1663215918        4.2790628915        5.0541409471
  H        14.4557510493        5.2808963435        4.0004619711
  C        14.2689583983        1.9005793118        3.9138108382
  O        14.1556515577        1.1763075659        2.9527796331
  O        14.5802009314        1.7029226902        5.1637910935
  C        13.8700569000        3.4581922416        3.4968538166
  H        13.8607164854        3.5201836172        2.4053363657
  C        12.2961277969        3.5005821517        3.7374350488
  H        11.8967031404        2.6214907755        3.2627790943
  H        12.1172169248        3.3174528517        4.7734364095
  C        11.6674570962        4.7800130459        3.3770623268
  H        11.9814817236        5.0522867739        2.3537219333
  C        11.8521451041        5.9622826339        4.2867159443
  O        12.1801792887        5.6348143226        5.5451749520
  O        11.6764261816        7.1215147422        3.9682762963
  C        10.0885094422        4.6165376485        3.4027847965
  H         9.8766275555        4.5426429939        4.4800793855
  H         9.6544583556        5.5202972751        2.9778140892
  C         9.4820733303        3.3585089912        2.7465709220
  H         9.7383965433        2.4553925746        3.3123081641
  C         9.9488183158        3.2681206766        1.2502560602
  O         9.7276183203        2.1991204402        0.6135410495
  O        10.4158182613        4.3209358546        0.7475945889
  C         7.9437740772        3.4405380684        2.7441454822
  H         7.5101763121        4.0236084472        1.8853712712
  H         7.7163548506        2.3893732027        2.4664672472
  C         7.2655025443        3.9068450133        3.9983310203
  H         7.6765593260        3.4251183516        4.8622394573
  C         7.3675652949        5.5062273588        4.2692218172
  O         7.0596615208        6.0457831326        3.2217958708
  O         7.6597891131        5.9290246695        5.4349814152
  C         5.7559775260        3.6104379070        3.9899603410
  H         5.3571016031        4.0133570449        3.0632810575
  H         5.3163142798        4.2310664484        4.8080205035
  C         5.3790950521        2.1384135400        4.2575220574
  H         6.0546613833        1.5197758680        3.7505626491
  C         5.5268968233        1.7027630610        5.7721508925
  O         6.0772484927        2.3808809339        6.6590664056
  O         5.0082073878        0.5531751411        6.0005087490
  C         3.9757454410        1.8075308939        3.8141543221
  H         3.9458510071        1.8245539735        2.6930384491
  H         3.8974593322        0.6666800113        4.0045965117
  C         2.8633299691        2.6506784676        4.4265929134
  H         3.0833273379        3.6973070307        4.5186834247
  C         1.6378845408        2.6954063084        3.4276360504
  O         2.0106936313        3.3500617812        2.3768036554
  O         0.5112870874        2.1733487144        3.6361992798
  C         2.3272361207        2.1686070665        5.8024038312
  H         1.9759712505        1.1289746021        5.6449073432
  H         3.1684712755        2.2386674991        6.4707525907
  H         1.4774021599        2.8358551197        6.0477890434
 Cu        19.8998331951        4.2508430331        6.8958223829
 Pb        13.3686803816        4.0251410880        6.3963861021
  O        20.7580432406        6.7145463565       10.7478092819
  H        21.1693096171        5.8748408372       10.9869923415
  H        20.9156919301        7.1628699750       11.6717338970
  O        18.9610422136        4.9762439175        8.6610631973
  H        18.5837007589        4.8353215806        9.5964851617
  H        19.0308061840        5.9790468844        8.6857590145
  O        14.8027882096        2.0492097466        7.5090533246
  H        15.4111959967        2.4071276784        8.2079191655
  H        14.7084077262        1.0151884953        7.7232754234
  O        11.9949881572        5.7161942388        7.9876050516
  H        12.6834177423        5.9983771506        8.6537216277
  H        11.4555975048        6.5457090888        7.7386889016
  O        19.8240836962        6.3639553216        7.0450928958
  H        20.7297258031        6.7082154498        7.0752774832
  H        19.4495196261        6.9198740260        6.3518059064
  O        20.9531807097        2.4738592381        6.9631132134
  H        21.9008009996        2.4345618711        7.2506058729
  H        20.4172396221        1.6857604029        7.1689185673
  O        18.2200188120        0.6337487281        5.1505254587
  H        18.1279512671       -0.2257408648        5.7144400370
  H        17.3854081789        0.5735319207        4.5604775609
  O        14.8113973629        6.1564670033        7.6910768355
  H        15.6630977710        6.1094182312        7.1926282706
  H        14.6241690709        7.1283026784        7.7470790269
  O        11.3337399830        1.3690022127        5.0561867185
  H        11.4253922614        0.4890544148        4.7121525919
  H        10.5334556170        1.4430404216        5.5700783495
  O        23.7939454518        4.9371930779        8.9714229977
  H        24.7039348513        4.3306084285        8.4753427673
  H        24.1531397803        6.0494571130        9.2808919908
  O         9.6016742492        4.5062115391        6.7543255478
  H         9.1317828828        3.7066171916        7.0544723284
  H         8.9313816267        5.2188050278        6.7383307653
  O        11.7120366428        7.6785622613        6.0751249661
  H        11.9525588188        8.3926180103        6.7268813034
  H        10.9046063296        7.8521632513        5.5973730346
  O        16.3876448306        5.9727477625        5.8335859964
  H        17.3537775163        5.9773685965        5.5174305781
  H        15.9704491094        6.8471749138        5.5530348636
  O        12.3162426297       -0.5051729244        7.5840192036
  H        11.7347685931       -1.0892886593        7.0434079968
  H        12.1847038271       -1.0158082895        8.4240923561
  O        19.3652180103        2.4566783699        9.0130547081
  H        19.2181098804        1.5221621067        9.1936349279
  H        19.3493666136        2.9888849702        9.8296954090
  O        20.5708609491        7.8936178175        5.2696599167
  H        21.4314401602        7.8060078232        4.8147193972
  H        20.2205374471        8.7915121906        4.9430557636
  O        13.9644358845        6.9896051662        3.4121865189
  H        14.6412072660        6.9397036405        2.6757303527
  H        13.6781360104        7.8790761330        3.3294795416
  O        12.2587681276        1.5166985139        9.0326927005
  H        12.8922011182        1.6912024486        9.7044343479
  H        11.3759553601        1.4077475886        9.4462766209
  O        14.0944054128        2.5052735479        9.7103431720
  H        14.3873616113        1.8391693728       10.4007020433
  H        14.2375689597        3.4453054745       10.1223944440
  O        16.0969339160        3.8463352750        9.2767037217
  H        17.0462397087        4.0761384160        9.2791318148
  H        15.6016455544        4.6695423878        8.9968081927
  O        14.3695386559        5.5359829413       10.1903765275
  H        13.8502370549        5.1400853797       10.9577592304
  H        14.8441341653        6.3050147247       10.6069367042
  O        21.6524761938        4.0565548490        9.4793211434
  H        22.1664336944        4.9595595845        9.6288181794
  H        21.9587855028        3.3779922215       10.1265680638
     166
 i =       20, time =        6.000, E =     -1041.9577248526
  C        27.7353547889        5.9361666317        6.3910755360
  O        28.1211313396        6.9060001632        7.1037423077
  O        28.2353235864        5.2720543248        5.4523745241
  C        26.2869036675        5.2789394290        6.5165918350
  H        26.3803687662        4.2642445803        6.2035217920
  H        25.9284364160        5.3007841322        7.5841665926
  C        25.2668696825        6.0749551093        5.5940122741
  H        24.1542489300        6.0782383929        6.0564398421
  H        25.5120973668        7.2503108766        5.5137448489
  C        25.2015872173        5.4921550854        4.2572722919
  H        26.2829151372        5.2007185148        3.8852316460
  C        25.0708832575        6.8453743709        3.0154101060
  O        24.5754649129        7.8415135375        3.5551112265
  O        25.4327815025        6.3818844483        1.9025535676
  C        24.1159995032        4.5654948676        3.8759563239
  H        24.1927671769        4.4305859259        2.7291408312
  H        24.3801488502        3.4570364067        4.3683634018
  C        22.7562437687        4.8366769096        4.3559671903
  H        22.6080989700        6.1051746913        4.4096390600
  C        22.5082064206        4.3914060166        5.7449728312
  O        21.7213466701        4.8823543449        6.5674362793
  O        23.2109150181        3.3555437987        6.1690656259
  C        21.7496069348        4.2022262363        3.4109355348
  H        22.0831787420        3.9902125292        2.3009387948
  H        21.3270274782        3.2700770799        3.7256305258
  C        20.5101221877        5.0424815197        3.2223096750
  H        20.2145875892        5.3957673698        4.1848484550
  C        20.7839696403        6.1925432027        2.2861015255
  O        21.2362278254        6.0558255938        1.0863392050
  O        20.5920499342        7.2751699090        2.8568176749
  C        19.2250080214        4.3832498448        2.6636589816
  H        19.4319275218        3.8611776697        1.7345690983
  H        18.5749392944        5.2243628634        2.4398011981
  C        18.5363305291        3.3383972042        3.5605053101
  H        19.1622495685        2.4742387981        3.4672097491
  C        18.6469002935        3.6775849168        5.0631633488
  O        18.7439207221        4.9308162935        5.4256608735
  O        18.8509087317        2.8390767388        5.9436015664
  C        17.0570633225        3.0845087230        3.2374467526
  H        16.8461650067        2.5183017944        2.2895669421
  H        16.6505541623        2.4044708622        3.9604570775
  C        16.2260994404        4.3511944476        3.2741558701
  H        16.8028883425        5.0727487533        3.7917730177
  C        15.9400282459        4.9219465026        1.8641957083
  O        16.2805932469        6.1493461872        1.7358713446
  O        15.3317196800        4.2266908407        1.0445474744
  C        14.8990903309        4.3678469066        3.9958749767
  H        15.1616997900        4.2805292063        5.0545308694
  H        14.4568994932        5.2819110570        4.0037782966
  C        14.2675028682        1.9004650569        3.9124176116
  O        14.1583716182        1.1753734411        2.9524826159
  O        14.5811750079        1.6988919097        5.1646433843
  C        13.8691559665        3.4584616704        3.4993384279
  H        13.8579952329        3.5225344694        2.4017299904
  C        12.2946490624        3.5003988346        3.7350158561
  H        11.9012764312        2.6209554522        3.2645169600
  H        12.1172960489        3.3172538569        4.7753465969
  C        11.6710667162        4.7802934416        3.3799290684
  H        11.9859386478        5.0538546320        2.3415012781
  C        11.8500599838        5.9615707604        4.2845044292
  O        12.1799318735        5.6343104884        5.5451290473
  O        11.6755332414        7.1208671794        3.9671610014
  C        10.0880979625        4.6197509281        3.4035469164
  H         9.8768842453        4.5472237831        4.4724414090
  H         9.6558292735        5.5162148188        2.9791883821
  C         9.4832341413        3.3590917215        2.7471211519
  H         9.7400256620        2.4522549676        3.3156184250
  C         9.9517527308        3.2713196592        1.2507683172
  O         9.7275341668        2.2014893392        0.6131950889
  O        10.4157171463        4.3205699085        0.7454394354
  C         7.9453363810        3.4387422378        2.7451193633
  H         7.5078939853        4.0228742416        1.8870819268
  H         7.7213953189        2.3929542827        2.4662166454
  C         7.2670799803        3.9084603297        3.9985083976
  H         7.6712205695        3.4165403903        4.8645655936
  C         7.3674568683        5.4992056549        4.2696931080
  O         7.0583574204        6.0461793903        3.2203508122
  O         7.6600470005        5.9322842830        5.4354912116
  C         5.7557251997        3.6129712491        3.9888033920
  H         5.3571005109        4.0155491387        3.0613504198
  H         5.3205963721        4.2271314705        4.7997042238
  C         5.3771953386        2.1398409085        4.2555188220
  H         6.0602114014        1.5311930354        3.7512988554
  C         5.5256899437        1.6983589177        5.7706153769
  O         6.0763870807        2.3823838194        6.6596909069
  O         5.0089448716        0.5542774695        6.0019363940
  C         3.9756095385        1.8059973082        3.8130241364
  H         3.9430674125        1.8243995023        2.6888071017
  H         3.8955971366        0.6623827829        4.0079758809
  C         2.8624365115        2.6490227934        4.4269490627
  H         3.0790624784        3.6946397328        4.5197550112
  C         1.6411299505        2.6971658233        3.4263907315
  O         2.0084114641        3.3530837579        2.3741016876
  O         0.5095234249        2.1767558002        3.6352276674
  C         2.3269125377        2.1711192842        5.8038027564
  H         1.9794514854        1.1326701564        5.6495437648
  H         3.1731310764        2.2488410401        6.4749086298
  H         1.4829587899        2.8409734471        6.0503380385
 Cu        19.8999924293        4.2511451121        6.8961518163
 Pb        13.3686237464        4.0247268732        6.3960234903
  O        20.7587830677        6.7167292506       10.7457597344
  H        21.1754876648        5.8736720739       10.9930282846
  H        20.9156742560        7.1539231752       11.6757050842
  O        18.9597453683        4.9750530484        8.6618438019
  H        18.5923581790        4.8381490723        9.6043644407
  H        19.0305814634        5.9867200729        8.6883871046
  O        14.8048192913        2.0476995712        7.5099771670
  H        15.4090233128        2.4126376754        8.2161971756
  H        14.7102048222        1.0061489046        7.7225652777
  O        11.9949996061        5.7179257138        7.9894561818
  H        12.6886255326        5.9917870010        8.6517103210
  H        11.4768386302        6.5544213057        7.7365676416
  O        19.8212412515        6.3632792227        7.0466165649
  H        20.7272617525        6.7101513005        7.0715632374
  H        19.4586354958        6.9099569757        6.3505402674
  O        20.9543769903        2.4698206415        6.9614617385
  H        21.9042992911        2.4411220781        7.2476476014
  H        20.4178209197        1.6779939240        7.1664785665
  O        18.2200121704        0.6292252503        5.1502449584
  H        18.1372749486       -0.2418598946        5.7043412570
  H        17.3800009115        0.5652085872        4.5577616629
  O        14.8109490714        6.1538582166        7.6918789952
  H        15.6626533863        6.0954648797        7.1817385745
  H        14.6337796624        7.1229359640        7.7416816554
  O        11.3329575269        1.3772632881        5.0561563579
  H        11.4274208920        0.4941059108        4.7233827418
  H        10.5313043432        1.4546040312        5.5692430249
  O        23.7957468025        4.9380120416        8.9719559880
  H        24.7023342113        4.3399333016        8.4739486407
  H        24.1540326818        6.0356415744        9.2738678168
  O         9.6008235951        4.5061275177        6.7543342268
  H         9.1256943733        3.7184704287        7.0437470183
  H         8.9269643191        5.2133173946        6.7264443223
  O        11.7140730277        7.6806340818        6.0777724540
  H        11.9432139556        8.4032381039        6.7281690179
  H        10.9041014296        7.8326943867        5.5915922077
  O        16.3874031679        5.9763031542        5.8325912884
  H        17.3560645561        5.9827318092        5.5276522079
  H        15.9691907370        6.8520844586        5.5553146378
  O        12.3194546006       -0.5090040033        7.5857420516
  H        11.7299432815       -1.0860698671        7.0405253062
  H        12.1896109486       -1.0311045271        8.4226632890
  O        19.3654933155        2.4565616210        9.0128096600
  H        19.2168260258        1.5180898101        9.1896454456
  H        19.3512181252        2.9874869524        9.8276072511
  O        20.5700338731        7.8931096041        5.2697623769
  H        21.4288601663        7.8129394699        4.8143629227
  H        20.2161256218        8.7812125861        4.9375730167
  O        13.9661146507        6.9901920640        3.4114125407
  H        14.6415311271        6.9426455415        2.6766831872
  H        13.6743282139        7.8766295415        3.3203570787
  O        12.2562506985        1.5206657633        9.0321672927
  H        12.8801496515        1.6919149258        9.7113474812
  H        11.3694358244        1.4189734355        9.4385800801
  O        14.0943183135        2.5007901197        9.7144178851
  H        14.3823868177        1.8437013897       10.3998889917
  H        14.2345561758        3.4343873872       10.1296430884
  O        16.0971978254        3.8451036408        9.2757969689
  H        17.0504164107        4.0737414567        9.2735286879
  H        15.6078948255        4.6695420115        9.0003881926
  O        14.3693213058        5.5371503011       10.1912400666
  H        13.8599427872        5.1363896142       10.9580259901
  H        14.8339929434        6.3009681351       10.6126215858
  O        21.6506110641        4.0567503423        9.4795863919
  H        22.1652459350        4.9462864210        9.6211584836
  H        21.9632191568        3.3735247177       10.1341085256
     166
 i =       21, time =        6.300, E =     -1041.9866846891
  C        27.7355752245        5.9345016490        6.3904733075
  O        28.1211808889        6.9086583969        7.1038131146
  O        28.2365256809        5.2714616612        5.4522847178
  C        26.2893970703        5.2764527490        6.5198487166
  H        26.3784276873        4.2706411158        6.1972670116
  H        25.9247792418        5.3011611918        7.5825275219
  C        25.2651547775        6.0742200355        5.5969628119
  H        24.1508788753        6.0829834325        6.0520023043
  H        25.5107203454        7.2413616391        5.5163849635
  C        25.2012703478        5.4943024147        4.2575546927
  H        26.2821985423        5.2015721255        3.8902089322
  C        25.0725215115        6.8399140141        3.0221195602
  O        24.5713648770        7.8528631947        3.5607626139
  O        25.4353706382        6.3747696369        1.8917357018
  C        24.1155796169        4.5642642585        3.8762687614
  H        24.1928662170        4.4363330400        2.7335449064
  H        24.3765453859        3.4595342438        4.3672268613
  C        22.7569964124        4.8381168332        4.3550450255
  H        22.6100051871        6.1061877157        4.4106361969
  C        22.5082509803        4.3962833940        5.7399370652
  O        21.7173796787        4.8884559864        6.5739800715
  O        23.2158730440        3.3484862401        6.1707760609
  C        21.7486988213        4.2007224400        3.4091595605
  H        22.0822523831        3.9874585283        2.3021590909
  H        21.3269306825        3.2688845521        3.7241457781
  C        20.5117404990        5.0412548453        3.2206002515
  H        20.2171662324        5.3970773153        4.1873156474
  C        20.7833307758        6.1917045140        2.2924806603
  O        21.2385328956        6.0538395666        1.0847109460
  O        20.5901342531        7.2745868553        2.8561543905
  C        19.2253353463        4.3860218793        2.6653348198
  H        19.4269387690        3.8624751392        1.7292136930
  H        18.5695360405        5.2412040859        2.4441047330
  C        18.5368344607        3.3387293449        3.5607514530
  H        19.1616605690        2.4777868128        3.4698944555
  C        18.6450297115        3.6789718796        5.0646089451
  O        18.7412130188        4.9307177129        5.4242443535
  O        18.8491585727        2.8355552138        5.9429907298
  C        17.0590438874        3.0836655385        3.2385129632
  H        16.8461872742        2.5102477945        2.2915891137
  H        16.6434483476        2.4075443595        3.9670667295
  C        16.2239186935        4.3504066586        3.2720989344
  H        16.8069247223        5.0726039312        3.7926584767
  C        15.9401542110        4.9190577373        1.8650011834
  O        16.2795706890        6.1466905083        1.7365219160
  O        15.3326305119        4.2267527989        1.0421931694
  C        14.8996411245        4.3686465224        3.9948318421
  H        15.1571208365        4.2807537300        5.0539009598
  H        14.4586565354        5.2848688476        4.0069057095
  C        14.2660730636        1.9009182034        3.9110773273
  O        14.1611268398        1.1738837087        2.9520634475
  O        14.5819192758        1.6945263205        5.1647896825
  C        13.8679592813        3.4582531004        3.5021272934
  H        13.8549218518        3.5261308929        2.3995062068
  C        12.2934859483        3.5000206080        3.7330863599
  H        11.9062279757        2.6189539793        3.2658054022
  H        12.1160981597        3.3149084995        4.7778536992
  C        11.6744380009        4.7809845954        3.3827306737
  H        11.9887428469        5.0547828822        2.3277713478
  C        11.8488053711        5.9608318930        4.2824501050
  O        12.1793079967        5.6340302912        5.5446289310
  O        11.6750857763        7.1198311842        3.9663714765
  C        10.0872376752        4.6226853324        3.4046560697
  H         9.8775682937        4.5558920695        4.4661309029
  H         9.6570281014        5.5116635061        2.9833076345
  C         9.4845052071        3.3596081950        2.7471785116
  H         9.7396572379        2.4507017803        3.3187094954
  C         9.9545157135        3.2745458076        1.2514030800
  O         9.7278204576        2.2041610457        0.6133042241
  O        10.4149864539        4.3202748349        0.7431546544
  C         7.9470527836        3.4366880304        2.7460850894
  H         7.5075482447        4.0225369270        1.8868116859
  H         7.7257289438        2.3954126769        2.4666904595
  C         7.2684301864        3.9101355703        3.9991255631
  H         7.6688918654        3.4062587402        4.8672927152
  C         7.3672365128        5.4917590615        4.2696667543
  O         7.0572305526        6.0467727866        3.2190467583
  O         7.6605885838        5.9350370585        5.4361751677
  C         5.7552353539        3.6147077973        3.9873178253
  H         5.3581864171        4.0198811809        3.0583097482
  H         5.3245747787        4.2236610290        4.7918714629
  C         5.3757928031        2.1420909294        4.2535762285
  H         6.0668520806        1.5415363795        3.7538236119
  C         5.5256653453        1.6941821020        5.7683629236
  O         6.0756056154        2.3840841737        6.6601225414
  O         5.0097825374        0.5554447237        6.0040071581
  C         3.9755946066        1.8045454825        3.8121010208
  H         3.9397822261        1.8228425737        2.6826830869
  H         3.8941592219        0.6599718445        4.0129527551
  C         2.8611771310        2.6464601026        4.4273452546
  H         3.0778203911        3.6925858799        4.5200330894
  C         1.6444698901        2.6981737889        3.4245739073
  O         2.0065701772        3.3558637952        2.3711528292
  O         0.5073015459        2.1804664631        3.6337210416
  C         2.3267670868        2.1735716094        5.8057835269
  H         1.9847072177        1.1330428027        5.6541809306
  H         3.1755392756        2.2590371945        6.4795898357
  H         1.4858852998        2.8457682941        6.0533413828
 Cu        19.8999835848        4.2511614819        6.8966894738
 Pb        13.3685667009        4.0242469066        6.3956558740
  O        20.7596051990        6.7189590270       10.7432278034
  H        21.1800589423        5.8720876533       10.9960414277
  H        20.9160496353        7.1428763486       11.6797443242
  O        18.9575017749        4.9743988837        8.6632473255
  H        18.6018291861        4.8392236033        9.6124413216
  H        19.0305520953        5.9924581839        8.6876105251
  O        14.8068172068        2.0464530347        7.5110268358
  H        15.4072036400        2.4160717652        8.2218145548
  H        14.7112669151        0.9990679319        7.7184758596
  O        11.9948801972        5.7204205305        7.9916557155
  H        12.6928039919        5.9843521540        8.6491923886
  H        11.5001354383        6.5635357417        7.7351855920
  O        19.8185810410        6.3624114070        7.0488151867
  H        20.7239980110        6.7119576229        7.0666187254
  H        19.4687914048        6.9034160715        6.3491667780
  O        20.9559392902        2.4659391984        6.9599607387
  H        21.9062309435        2.4471452943        7.2430006650
  H        20.4178387268        1.6712871160        7.1632933525
  O        18.2195983741        0.6249568712        5.1504598181
  H        18.1492494274       -0.2591657298        5.6920900443
  H        17.3751136449        0.5576338875        4.5547590518
  O        14.8108470554        6.1509193336        7.6928666796
  H        15.6620796555        6.0798045951        7.1716660034
  H        14.6431738691        7.1178112912        7.7335279669
  O        11.3326269044        1.3857730536        5.0560738690
  H        11.4303698042        0.4995871269        4.7335940410
  H        10.5298376212        1.4675339141        5.5714321174
  O        23.7980226395        4.9384881654        8.9719847373
  H        24.6997624314        4.3522581015        8.4747393033
  H        24.1543078817        6.0214860243        9.2665232961
  O         9.6001005443        4.5059973421        6.7548754373
  H         9.1170774152        3.7292474040        7.0333610549
  H         8.9241389234        5.2068874795        6.7142743112
  O        11.7157627688        7.6826360019        6.0805438729
  H        11.9337486715        8.4140846803        6.7291855473
  H        10.9052656630        7.8134813180        5.5855536693
  O        16.3872641694        5.9806812450        5.8317302632
  H        17.3589601573        5.9863657730        5.5363362312
  H        15.9695546500        6.8564902405        5.5562779899
  O        12.3227014941       -0.5132122660        7.5873006482
  H        11.7222527487       -1.0810112845        7.0360614100
  H        12.1954467928       -1.0441056040        8.4228963759
  O        19.3662140992        2.4563597901        9.0130247401
  H        19.2163006692        1.5147732406        9.1869598094
  H        19.3551302980        2.9844786078        9.8271722218
  O        20.5696312743        7.8931463087        5.2696831487
  H        21.4270154605        7.8211663792        4.8123855355
  H        20.2140554049        8.7685594949        4.9297574755
  O        13.9681197284        6.9906614812        3.4100218376
  H        14.6435682445        6.9447035386        2.6780368402
  H        13.6693330498        7.8748828996        3.3114591925
  O        12.2536714783        1.5248926364        9.0319145086
  H        12.8718746226        1.6914783582        9.7167552225
  H        11.3619956873        1.4314502783        9.4324412437
  O        14.0944911093        2.4958733997        9.7187635069
  H        14.3770433257        1.8462868543       10.4005213332
  H        14.2317972795        3.4198310162       10.1358923000
  O        16.0970298992        3.8441873617        9.2757373878
  H        17.0560989332        4.0692299749        9.2668616033
  H        15.6122884778        4.6711899239        9.0036208286
  O        14.3689236441        5.5384783458       10.1928916623
  H        13.8708704424        5.1327478681       10.9603201944
  H        14.8227991625        6.2973695356       10.6193324679
  O        21.6485253772        4.0570746437        9.4799275303
  H        22.1625445015        4.9325181568        9.6141584126
  H        21.9677230034        3.3730159378       10.1400673928
     166
 i =       22, time =        6.600, E =     -1042.0155610349
  C        27.7347278706        5.9325333514        6.3898785612
  O        28.1216130847        6.9116734917        7.1034290742
  O        28.2374229860        5.2708981085        5.4520361140
  C        26.2918644406        5.2745605284        6.5234356808
  H        26.3767620534        4.2749362974        6.1904046398
  H        25.9223877574        5.3025752046        7.5810373024
  C        25.2627545620        6.0733179958        5.5999813633
  H        24.1457905290        6.0892111605        6.0468093883
  H        25.5108471931        7.2319014307        5.5208170305
  C        25.2007154265        5.4970024098        4.2577064824
  H        26.2803207024        5.2026094016        3.8961326839
  C        25.0735054529        6.8350412183        3.0280002159
  O        24.5672942051        7.8633854134        3.5664966293
  O        25.4382704167        6.3688775689        1.8809144808
  C        24.1156045261        4.5628990208        3.8766091418
  H        24.1922510692        4.4396323416        2.7367063488
  H        24.3720596845        3.4641292517        4.3671137580
  C        22.7578988004        4.8400125143        4.3538964644
  H        22.6113194748        6.1042147506        4.4097303168
  C        22.5083927097        4.4003395980        5.7346272844
  O        21.7143856855        4.8947584487        6.5808855767
  O        23.2207752719        3.3411643575        6.1723180223
  C        21.7476458161        4.1989884457        3.4070384376
  H        22.0797427570        3.9858344164        2.3049379315
  H        21.3270884281        3.2686011913        3.7271874113
  C        20.5125827820        5.0397194853        3.2184415849
  H        20.2201099475        5.3975095204        4.1918499513
  C        20.7825202289        6.1914187303        2.2982055093
  O        21.2405057559        6.0514657249        1.0830952035
  O        20.5879170462        7.2739927507        2.8553998135
  C        19.2254776719        4.3893031882        2.6675633960
  H        19.4237436864        3.8630058035        1.7226643905
  H        18.5640560322        5.2564917795        2.4484475031
  C        18.5374486703        3.3400697504        3.5606482292
  H        19.1616531427        2.4803639463        3.4710107890
  C        18.6438975819        3.6795579341        5.0660758920
  O        18.7383721352        4.9304713669        5.4231258353
  O        18.8473519898        2.8321790043        5.9422503000
  C        17.0604332451        3.0837091523        3.2397874512
  H        16.8459746583        2.5032540898        2.2938756530
  H        16.6368509736        2.4117315760        3.9735378408
  C        16.2211808219        4.3496064346        3.2697949195
  H        16.8106928845        5.0714432301        3.7914667113
  C        15.9405270209        4.9163405965        1.8661614369
  O        16.2788238757        6.1433978299        1.7366663201
  O        15.3333478442        4.2267102577        1.0401670574
  C        14.8997392527        4.3697292978        3.9935068932
  H        15.1551904182        4.2799138233        5.0542563764
  H        14.4597966352        5.2896456723        4.0103125166
  C        14.2652150628        1.9011650773        3.9098026695
  O        14.1634224782        1.1725795079        2.9519927057
  O        14.5826127680        1.6901768023        5.1650068907
  C        13.8670153602        3.4581205722        3.5044181407
  H        13.8548400328        3.5313337065        2.3960271303
  C        12.2929242400        3.4990167395        3.7317516721
  H        11.9100575523        2.6161745913        3.2640880865
  H        12.1145369407        3.3132148260        4.7823471627
  C        11.6774495878        4.7814213326        3.3850333592
  H        11.9908075374        5.0568774771        2.3156138321
  C        11.8477910693        5.9597146063        4.2808362642
  O        12.1784110132        5.6338651551        5.5440196671
  O        11.6741078658        7.1178640376        3.9656142538
  C        10.0871722724        4.6254255606        3.4060723766
  H         9.8772827782        4.5617340107        4.4603648045
  H         9.6569206893        5.5082222276        2.9852151642
  C         9.4857835465        3.3606230947        2.7478605897
  H         9.7371792113        2.4482201314        3.3232617391
  C         9.9564649123        3.2775785320        1.2517569938
  O         9.7289166141        2.2070399072        0.6135748751
  O        10.4137986799        4.3197327835        0.7412089837
  C         7.9491628012        3.4349337219        2.7472371868
  H         7.5085203572        4.0211524525        1.8835019600
  H         7.7312282934        2.3988473099        2.4663633460
  C         7.2692581138        3.9121301249        3.9991647904
  H         7.6668816150        3.3958725362        4.8696921441
  C         7.3674571463        5.4841540592        4.2694734214
  O         7.0557659632        6.0471526512        3.2174480197
  O         7.6605179961        5.9379704307        5.4370821164
  C         5.7554705486        3.6161574657        3.9859539064
  H         5.3589282590        4.0236698409        3.0553912876
  H         5.3302303511        4.2223748766        4.7823307498
  C         5.3745910154        2.1439473774        4.2514650227
  H         6.0753641622        1.5481446765        3.7574315873
  C         5.5248706620        1.6899014517        5.7655581693
  O         6.0746768608        2.3857058616        6.6608743905
  O         5.0102615888        0.5561844580        6.0058214337
  C         3.9755251897        1.8028837154        3.8107293540
  H         3.9376255110        1.8177032240        2.6783397659
  H         3.8930919855        0.6579896266        4.0167203172
  C         2.8592917860        2.6441862675        4.4276318985
  H         3.0779481768        3.6894548829        4.5189454655
  C         1.6480951595        2.6992000735        3.4223005968
  O         2.0043993754        3.3587846303        2.3679541908
  O         0.5054233895        2.1842738527        3.6323919693
  C         2.3275453045        2.1763006381        5.8074825721
  H         1.9892868985        1.1362091884        5.6571967354
  H         3.1794019540        2.2693681191        6.4859003969
  H         1.4885505937        2.8483478574        6.0561245196
 Cu        19.8999443682        4.2514719775        6.8974837440
 Pb        13.3684704213        4.0237284843        6.3953213926
  O        20.7600691264        6.7219244998       10.7411560423
  H        21.1821974730        5.8707725236       10.9997638330
  H        20.9191182522        7.1333418945       11.6814401991
  O        18.9552561447        4.9739760040        8.6648153796
  H        18.6143978174        4.8388883797        9.6185062108
  H        19.0312886836        5.9976096838        8.6876700547
  O        14.8085553937        2.0454106448        7.5122483427
  H        15.4027415352        2.4171682859        8.2285154765
  H        14.7156507790        0.9909610811        7.7116243156
  O        11.9946943915        5.7236604552        7.9942347957
  H        12.6959598556        5.9752853265        8.6459439573
  H        11.5221858402        6.5729396497        7.7327270951
  O        19.8158275478        6.3619487551        7.0512600274
  H        20.7201539299        6.7117216223        7.0602948851
  H        19.4838638897        6.8967754172        6.3500485591
  O        20.9576131666        2.4620682042        6.9583438491
  H        21.9089288757        2.4530306282        7.2392158885
  H        20.4174021795        1.6651141791        7.1622755810
  O        18.2191005118        0.6214799260        5.1505323715
  H        18.1605659185       -0.2744808098        5.6759803631
  H        17.3733427879        0.5521032452        4.5537162672
  O        14.8105792235        6.1473054886        7.6938563713
  H        15.6605268920        6.0659059566        7.1574110109
  H        14.6552715822        7.1109933383        7.7269911390
  O        11.3326056748        1.3945952563        5.0561619506
  H        11.4338815150        0.5046920723        4.7414055944
  H        10.5276596543        1.4810347047        5.5722682477
  O        23.8000520518        4.9388240147        8.9720169473
  H        24.6941693178        4.3643621256        8.4776842674
  H        24.1537092220        6.0029802348        9.2595051632
  O         9.5998980824        4.5059124405        6.7559221137
  H         9.1039090075        3.7377416135        7.0229512249
  H         8.9232939176        5.1984566520        6.7030241597
  O        11.7172870637        7.6847388319        6.0830929193
  H        11.9226871861        8.4273514510        6.7315756443
  H        10.9028425858        7.7964586200        5.5803530514
  O        16.3880078323        5.9854661096        5.8310511988
  H        17.3617078012        5.9889323605        5.5440103825
  H        15.9678675656        6.8604398258        5.5550734031
  O        12.3261614500       -0.5178595224        7.5893161842
  H        11.7158616701       -1.0768664829        7.0292561488
  H        12.2037237636       -1.0575376090        8.4256054106
  O        19.3663808757        2.4561205758        9.0130950507
  H        19.2160067682        1.5074350443        9.1833921412
  H        19.3590472422        2.9833576783        9.8286438901
  O        20.5695563584        7.8933935543        5.2692058010
  H        21.4256590743        7.8301746683        4.8102998629
  H        20.2126312648        8.7574347321        4.9239701609
  O        13.9699974978        6.9913169499        3.4086158090
  H        14.6465157580        6.9461499464        2.6811067914
  H        13.6652971446        7.8741785046        3.3036207357
  O        12.2511369145        1.5293764491        9.0314982037
  H        12.8639876961        1.6925377992        9.7201277003
  H        11.3576166439        1.4443156270        9.4282665623
  O        14.0952420451        2.4909183646        9.7231835900
  H        14.3722447638        1.8469939328       10.4015148775
  H        14.2282563585        3.4028102231       10.1400700871
  O        16.0972342637        3.8432745959        9.2756809890
  H        17.0613374841        4.0633503385        9.2594463672
  H        15.6169836354        4.6739507486        9.0050433037
  O        14.3686556501        5.5399518579       10.1946086972
  H        13.8811122074        5.1273018224       10.9608445228
  H        14.8122835922        6.2913464181       10.6275610846
  O        21.6466029509        4.0577822290        9.4807078907
  H        22.1602772248        4.9192297085        9.6061539721
  H        21.9680230826        3.3700653634       10.1426893175
     166
 i =       23, time =        6.900, E =     -1042.0450762950
  C        27.7342915423        5.9311040169        6.3892948386
  O        28.1215088383        6.9143665602        7.1026230864
  O        28.2388340790        5.2704054876        5.4513657252
  C        26.2934130116        5.2734028227        6.5259124671
  H        26.3728875162        4.2764836934        6.1861508558
  H        25.9197788451        5.3039825220        7.5783248744
  C        25.2599519977        6.0723492082        5.6026832462
  H        24.1412130021        6.0956114063        6.0394180006
  H        25.5095211571        7.2211485711        5.5253709222
  C        25.1996495137        5.4999114677        4.2573865618
  H        26.2794517945        5.2015588552        3.9023310657
  C        25.0752375157        6.8304807479        3.0341869072
  O        24.5629881328        7.8742607487        3.5719193403
  O        25.4414681437        6.3633536383        1.8705322112
  C        24.1152067828        4.5625285167        3.8766056706
  H        24.1895593003        4.4432150525        2.7419106527
  H        24.3698363352        3.4707102646        4.3661866222
  C        22.7585279594        4.8416262756        4.3519247235
  H        22.6130595100        6.0994244942        4.4052856926
  C        22.5082585174        4.4040212304        5.7298958913
  O        21.7110596373        4.9011957129        6.5876960155
  O        23.2260464894        3.3340881720        6.1736764292
  C        21.7459242576        4.1983743078        3.4042935218
  H        22.0781213445        3.9833916144        2.3105426768
  H        21.3270288598        3.2653398437        3.7292890803
  C        20.5135956827        5.0375689415        3.2162879447
  H        20.2248240735        5.3984372370        4.1961969331
  C        20.7819588176        6.1904161918        2.3041592874
  O        21.2422164801        6.0491390663        1.0818859147
  O        20.5856329526        7.2738087214        2.8544022074
  C        19.2254959138        4.3923604757        2.6693165527
  H        19.4187928263        3.8637105387        1.7155861591
  H        18.5594297102        5.2705352993        2.4519787371
  C        18.5384609056        3.3414947689        3.5608002650
  H        19.1614549393        2.4810099742        3.4724236548
  C        18.6429324239        3.6797288648        5.0669550480
  O        18.7352668679        4.9305487271        5.4217009668
  O        18.8454664490        2.8288860036        5.9420040089
  C        17.0617314132        3.0839977092        3.2398820916
  H        16.8461421991        2.4956010101        2.2942546814
  H        16.6311541967        2.4139969352        3.9825743108
  C        16.2191106887        4.3489096857        3.2676799162
  H        16.8151695429        5.0699088176        3.7908552368
  C        15.9408281523        4.9138235563        1.8677986855
  O        16.2781971104        6.1396027191        1.7365442444
  O        15.3336667931        4.2267095987        1.0378336785
  C        14.8996045020        4.3704490355        3.9916958491
  H        15.1539535872        4.2758973714        5.0551911307
  H        14.4585340361        5.2979443661        4.0119298706
  C        14.2645786004        1.9011519075        3.9088607824
  O        14.1659383316        1.1712530997        2.9516471713
  O        14.5833940286        1.6859417476        5.1646935891
  C        13.8660036849        3.4581598650        3.5067272166
  H        13.8554522317        3.5390982675        2.3924160955
  C        12.2929709197        3.4991210095        3.7304973277
  H        11.9132912192        2.6132001670        3.2601131273
  H        12.1137506498        3.3109690013        4.7863186782
  C        11.6797951423        4.7816564942        3.3866746142
  H        11.9914123598        5.0557027465        2.3074679440
  C        11.8465710641        5.9588285777        4.2793668146
  O        12.1779792624        5.6339155254        5.5437009469
  O        11.6731570513        7.1159475833        3.9642306516
  C        10.0863648560        4.6284782433        3.4080949519
  H         9.8756395288        4.5662373807        4.4561814833
  H         9.6579953697        5.5063314074        2.9865502629
  C         9.4878483541        3.3614914675        2.7488460910
  H         9.7358867796        2.4471279189        3.3257530376
  C         9.9577880634        3.2804737499        1.2520417256
  O         9.7293188454        2.2107499837        0.6135611367
  O        10.4128405316        4.3200658844        0.7392682413
  C         7.9513784777        3.4334133082        2.7477373438
  H         7.5106311015        4.0220067234        1.8804526783
  H         7.7362940656        2.4009679637        2.4662512973
  C         7.2700048613        3.9144720166        3.9999560374
  H         7.6665581769        3.3859300399        4.8697442607
  C         7.3684881327        5.4764093716        4.2694341934
  O         7.0538106172        6.0474291340        3.2152527328
  O         7.6609543887        5.9418544773        5.4383725221
  C         5.7560055401        3.6180803015        3.9844928199
  H         5.3587416152        4.0289004089        3.0540927988
  H         5.3354159826        4.2203784671        4.7747953317
  C         5.3729426461        2.1461582071        4.2494429967
  H         6.0837766613        1.5535938523        3.7576197981
  C         5.5247855917        1.6860458630        5.7629283582
  O         6.0737188967        2.3873955961        6.6620466997
  O         5.0110633792        0.5567060447        6.0072166859
  C         3.9758666515        1.8001389430        3.8098377158
  H         3.9368044280        1.8105085160        2.6746354527
  H         3.8915383393        0.6558242279        4.0225159631
  C         2.8575930967        2.6420019026        4.4281977199
  H         3.0764312512        3.6857980690        4.5175523861
  C         1.6522171537        2.7003916094        3.4201164694
  O         2.0026737348        3.3613648506        2.3649435070
  O         0.5028916636        2.1883099384        3.6306083742
  C         2.3282813394        2.1787156259        5.8086088762
  H         1.9932696418        1.1416795350        5.6599553556
  H         3.1860829621        2.2774621103        6.4925113414
  H         1.4915782446        2.8520513598        6.0578517705
 Cu        19.9001354578        4.2516876574        6.8983739805
 Pb        13.3682940341        4.0231963006        6.3951931128
  O        20.7603901109        6.7253682307       10.7390094816
  H        21.1846029409        5.8713561514       11.0028156446
  H        20.9231711064        7.1226452091       11.6817959702
  O        18.9530363827        4.9729578741        8.6656409746
  H        18.6266197072        4.8374538486        9.6228813643
  H        19.0316177962        6.0022192747        8.6883385248
  O        14.8099513274        2.0439792541        7.5135483482
  H        15.3945029634        2.4182923494        8.2355696688
  H        14.7189761916        0.9835598022        7.7050361814
  O        11.9946892538        5.7272665251        7.9964828849
  H        12.7001969435        5.9668138118        8.6430636773
  H        11.5429801731        6.5849049944        7.7296351773
  O        19.8130085215        6.3614633953        7.0539394995
  H        20.7156508052        6.7109935663        7.0538933838
  H        19.4954257702        6.8927667590        6.3488336558
  O        20.9588253499        2.4587000805        6.9565704510
  H        21.9151899000        2.4595083601        7.2338213075
  H        20.4178759171        1.6605937485        7.1600869297
  O        18.2180548666        0.6178981588        5.1508174982
  H        18.1680625522       -0.2892597440        5.6563447540
  H        17.3727240276        0.5481193487        4.5532941328
  O        14.8097521037        6.1435046179        7.6950188543
  H        15.6574801370        6.0526046880        7.1439186995
  H        14.6688864954        7.1039862189        7.7201100030
  O        11.3328597009        1.4037704571        5.0561952326
  H        11.4341037956        0.5103736282        4.7456116399
  H        10.5246724381        1.4952533645        5.5742639177
  O        23.8025416099        4.9397795196        8.9717271402
  H        24.6879061717        4.3783960181        8.4798318752
  H        24.1548115017        5.9806771270        9.2524969807
  O         9.5996320252        4.5066774477        6.7576160963
  H         9.0920929479        3.7457672613        7.0166126484
  H         8.9214211822        5.1902948827        6.6891483406
  O        11.7183834205        7.6865994758        6.0856030782
  H        11.9111304726        8.4424584354        6.7313449883
  H        10.9007192867        7.7808101244        5.5746302118
  O        16.3883648383        5.9898099348        5.8298313210
  H        17.3638038090        5.9916925168        5.5512113966
  H        15.9662431929        6.8635162744        5.5551926990
  O        12.3291782811       -0.5223724384        7.5907705142
  H        11.7080786566       -1.0733390704        7.0253101919
  H        12.2108083790       -1.0732690508        8.4283318219
  O        19.3659832135        2.4563056315        9.0130725256
  H        19.2168683940        1.4993188297        9.1796937650
  H        19.3614243278        2.9801168472        9.8304070715
  O        20.5691919808        7.8938865693        5.2691042438
  H        21.4239694103        7.8376465713        4.8054235715
  H        20.2095164533        8.7458287554        4.9184454606
  O        13.9722411572        6.9921515729        3.4069741249
  H        14.6493467692        6.9478576745        2.6873632555
  H        13.6608732398        7.8725192744        3.2970278280
  O        12.2488875823        1.5344856492        9.0309802255
  H        12.8586626141        1.6932101595        9.7261295358
  H        11.3525111574        1.4536521140        9.4214042658
  O        14.0962949420        2.4858062915        9.7288999182
  H        14.3673661309        1.8504636701       10.4035373517
  H        14.2259502385        3.3838154270       10.1423537870
  O        16.0973559405        3.8426865136        9.2759226772
  H        17.0633968621        4.0573315452        9.2512764577
  H        15.6201457449        4.6749203881        9.0076795676
  O        14.3681297373        5.5416306300       10.1962117037
  H        13.8924145544        5.1213442631       10.9628080191
  H        14.8020638671        6.2846518624       10.6343678350
  O        21.6449432313        4.0580314716        9.4815184503
  H        22.1557789342        4.9036146915        9.5939944227
  H        21.9716223205        3.3708943483       10.1444480083
     166
 i =       24, time =        7.200, E =     -1042.0765086552
  C        27.7337998244        5.9297139709        6.3885936361
  O        28.1214209532        6.9167715200        7.1017280490
  O        28.2399087711        5.2704142527        5.4505199608
  C        26.2955924791        5.2719206843        6.5284490096
  H        26.3692226437        4.2789106221        6.1805860303
  H        25.9160993913        5.3075028297        7.5788845664
  C        25.2568570688        6.0712989144        5.6053353815
  H        24.1392409084        6.1004776795        6.0330802709
  H        25.5063758067        7.2072563930        5.5313006447
  C        25.1988963306        5.5021148420        4.2570905898
  H        26.2775022203        5.1986794654        3.9093988708
  C        25.0773161855        6.8265170631        3.0401084433
  O        24.5589197020        7.8841627663        3.5772967842
  O        25.4446870894        6.3582545830        1.8605118093
  C        24.1150595158        4.5614640619        3.8755418779
  H        24.1908395958        4.4425130705        2.7472223519
  H        24.3662429017        3.4805308286        4.3656821295
  C        22.7591871109        4.8434873948        4.3498690659
  H        22.6140695437        6.0946843364        4.4017524636
  C        22.5082349630        4.4074243725        5.7266134502
  O        21.7084218766        4.9075667458        6.5942554620
  O        23.2317642812        3.3276906665        6.1753449778
  C        21.7447600920        4.1973679562        3.4020401556
  H        22.0791328968        3.9808689607        2.3175026665
  H        21.3291668763        3.2615817518        3.7345080711
  C        20.5138384385        5.0355554046        3.2135997275
  H        20.2293416247        5.4003855051        4.1994437062
  C        20.7817931381        6.1885339784        2.3095780300
  O        21.2439845812        6.0469923592        1.0808330202
  O        20.5837676290        7.2745741534        2.8538362554
  C        19.2250684321        4.3957658451        2.6712310297
  H        19.4138289423        3.8667139069        1.7070858530
  H        18.5560804240        5.2837554638        2.4536976910
  C        18.5399377474        3.3438715592        3.5609059722
  H        19.1615052864        2.4791010497        3.4721300837
  C        18.6420264313        3.6804706032        5.0683938597
  O        18.7317459538        4.9308797981        5.4199377042
  O        18.8440863444        2.8259442632        5.9410287299
  C        17.0623540515        3.0841153152        3.2392956571
  H        16.8464121337        2.4906785789        2.2939896941
  H        16.6265971866        2.4139168176        3.9908128405
  C        16.2170940423        4.3479831158        3.2657423264
  H        16.8175602863        5.0693810667        3.7905922925
  C        15.9412582372        4.9112242672        1.8695496012
  O        16.2772903593        6.1353105078        1.7366415288
  O        15.3337327479        4.2271817024        1.0352906515
  C        14.8998017569        4.3711776743        3.9898495411
  H        15.1489320468        4.2712047379        5.0558269230
  H        14.4577333043        5.3083359206        4.0147093808
  C        14.2636232209        1.9012101779        3.9084226635
  O        14.1679774430        1.1700066971        2.9510074542
  O        14.5842146461        1.6813186288        5.1644596930
  C        13.8647356567        3.4583934721        3.5084950209
  H        13.8562080897        3.5450359519        2.3927924910
  C        12.2940009933        3.4994790873        3.7294774444
  H        11.9149636127        2.6106457673        3.2567860679
  H        12.1128344653        3.3083779878        4.7918246816
  C        11.6815087356        4.7822366664        3.3880752767
  H        11.9937149699        5.0564053465        2.3020030569
  C        11.8458968438        5.9575438444        4.2778336627
  O        12.1768448668        5.6346633707        5.5429365219
  O        11.6727920979        7.1144717680        3.9627580882
  C        10.0862178095        4.6314748766        3.4097796400
  H         9.8733732340        4.5699720812        4.4519454762
  H         9.6612163539        5.5027316934        2.9873589848
  C         9.4902786764        3.3624156959        2.7497700261
  H         9.7348606485        2.4462122480        3.3301006531
  C         9.9597510584        3.2836754206        1.2522624677
  O         9.7299049043        2.2142219166        0.6137704497
  O        10.4123559129        4.3211448482        0.7375392096
  C         7.9537449953        3.4318904562        2.7483723516
  H         7.5099650096        4.0231354224        1.8797539708
  H         7.7389775473        2.4018008986        2.4675502750
  C         7.2710125128        3.9164624850        4.0009504222
  H         7.6682831881        3.3771029193        4.8693377175
  C         7.3693103378        5.4686430311        4.2693931369
  O         7.0520505394        6.0473777742        3.2124887812
  O         7.6613742650        5.9458560350        5.4394845267
  C         5.7564058704        3.6198946117        3.9834228335
  H         5.3609680718        4.0342923122        3.0519313796
  H         5.3383391574        4.2157097665        4.7696780231
  C         5.3717081884        2.1485790151        4.2468042761
  H         6.0922806055        1.5606564944        3.7540518168
  C         5.5241827097        1.6818697524        5.7594416899
  O         6.0726648658        2.3892503710        6.6626677768
  O         5.0119177701        0.5577589696        6.0091118256
  C         3.9762640575        1.7966897392        3.8100488365
  H         3.9346108011        1.8037545578        2.6706216921
  H         3.8912229539        0.6544671271        4.0295297017
  C         2.8553379673        2.6398082627        4.4288898243
  H         3.0754325128        3.6854970993        4.5157298659
  C         1.6561734871        2.7025915559        3.4179739572
  O         2.0009005091        3.3634256508        2.3621566289
  O         0.5008434527        2.1926840863        3.6299435794
  C         2.3287511307        2.1819354389        5.8099967394
  H         1.9950482057        1.1477987030        5.6648089070
  H         3.1932036950        2.2844162763        6.5011530891
  H         1.4922262368        2.8531057223        6.0610239563
 Cu        19.9004767359        4.2519152646        6.8989160339
 Pb        13.3680586404        4.0227169903        6.3948201378
  O        20.7610294755        6.7285939233       10.7375020074
  H        21.1874033383        5.8732380502       11.0058917645
  H        20.9277961439        7.1105717344       11.6815082601
  O        18.9509965816        4.9712844775        8.6667539494
  H        18.6409357420        4.8389410438        9.6271759022
  H        19.0304782230        6.0045047927        8.6877247518
  O        14.8109556695        2.0427339583        7.5156459644
  H        15.3871808476        2.4183339785        8.2433090021
  H        14.7212610326        0.9766574356        7.6980736276
  O        11.9948743572        5.7314012574        7.9987331608
  H        12.7013097157        5.9598656534        8.6404913700
  H        11.5660846299        6.5953637670        7.7265041218
  O        19.8102760290        6.3602936343        7.0566070793
  H        20.7106926123        6.7115686747        7.0489666057
  H        19.5053916244        6.8912548312        6.3486300896
  O        20.9604062804        2.4551568968        6.9549063313
  H        21.9210635844        2.4627865716        7.2240288266
  H        20.4195099204        1.6565361377        7.1553648447
  O        18.2169528353        0.6151905649        5.1508317532
  H        18.1738203183       -0.3048317126        5.6382271238
  H        17.3748942465        0.5499413889        4.5538356127
  O        14.8090303110        6.1393061775        7.6962139640
  H        15.6541924702        6.0376859807        7.1315026225
  H        14.6804193841        7.0961239025        7.7147499201
  O        11.3328399347        1.4134413081        5.0559520311
  H        11.4363199418        0.5158819343        4.7509237169
  H        10.5200869133        1.5106753434        5.5762915240
  O        23.8057546051        4.9404937296        8.9716680880
  H        24.6773996374        4.3951856792        8.4826130875
  H        24.1575745377        5.9544741452        9.2436355920
  O         9.5993509508        4.5076082249        6.7595982705
  H         9.0776541817        3.7529057577        7.0099124199
  H         8.9179754934        5.1808369839        6.6746292989
  O        11.7200704602        7.6889830914        6.0882947283
  H        11.9001853644        8.4569353782        6.7282011128
  H        10.8984863148        7.7654615690        5.5689662898
  O        16.3882844859        5.9942409887        5.8289300252
  H        17.3654525480        5.9921046761        5.5583437050
  H        15.9633289328        6.8676295913        5.5534731380
  O        12.3319808696       -0.5270945055        7.5920577396
  H        11.7035107807       -1.0668332119        7.0211034838
  H        12.2186301876       -1.0903213728        8.4317493849
  O        19.3649607972        2.4561624348        9.0132239936
  H        19.2176043166        1.4932238636        9.1785271729
  H        19.3660601862        2.9756605953        9.8311348643
  O        20.5695064064        7.8933371221        5.2686369733
  H        21.4229485944        7.8428995486        4.8011184576
  H        20.2081376773        8.7357456558        4.9104143719
  O        13.9743420335        6.9928560197        3.4059752537
  H        14.6538039854        6.9511822362        2.6908792686
  H        13.6533650060        7.8684156199        3.2897034606
  O        12.2467482440        1.5392879222        9.0302292224
  H        12.8535330091        1.6967982853        9.7321062947
  H        11.3489630079        1.4625998276        9.4148224442
  O        14.0971351939        2.4809188911        9.7347618464
  H        14.3615331853        1.8560693066       10.4080879127
  H        14.2251397273        3.3645935535       10.1430885314
  O        16.0975064369        3.8425713465        9.2762486167
  H        17.0638059551        4.0510519675        9.2422077662
  H        15.6250944014        4.6773856288        9.0074393954
  O        14.3679635915        5.5428369292       10.1975954529
  H        13.9039798085        5.1138773193       10.9638962321
  H        14.7949887179        6.2782766171       10.6400555903
  O        21.6434371857        4.0578880883        9.4820774367
  H        22.1525787638        4.8861247128        9.5825391673
  H        21.9746548404        3.3739866882       10.1436146339
     166
 i =       25, time =        7.500, E =     -1042.1077898409
  C        27.7336901978        5.9285200165        6.3875033268
  O        28.1214436870        6.9190938318        7.1014297852
  O        28.2407959576        5.2705128179        5.4501839045
  C        26.2979799609        5.2703352534        6.5305137982
  H        26.3680654092        4.2801959222        6.1756414833
  H        25.9120553625        5.3101970861        7.5817859795
  C        25.2544376585        6.0703272177        5.6089575579
  H        24.1386010119        6.1046572049        6.0283214732
  H        25.5021369638        7.1909448929        5.5356558686
  C        25.1988532316        5.5039376044        4.2574580996
  H        26.2757868956        5.1968707012        3.9154561809
  C        25.0783091206        6.8232352144        3.0462000606
  O        24.5544646979        7.8938479739        3.5823141796
  O        25.4468333494        6.3526615928        1.8504005956
  C        24.1151200125        4.5599659087        3.8753763096
  H        24.1900053869        4.4399456061        2.7515408697
  H        24.3639041902        3.4896887771        4.3688153635
  C        22.7595607279        4.8460510252        4.3478965980
  H        22.6147870809        6.0884582527        4.3967994333
  C        22.5079314382        4.4101419705        5.7238806335
  O        21.7058477647        4.9141043946        6.6002032245
  O        23.2372893687        3.3221516170        6.1769890397
  C        21.7435537050        4.1970004885        3.4004710097
  H        22.0806760027        3.9773024743        2.3245193577
  H        21.3315717099        3.2566688789        3.7408110183
  C        20.5138321689        5.0333936812        3.2108187821
  H        20.2334050041        5.4003816599        4.2038079061
  C        20.7814854555        6.1862073132        2.3156128442
  O        21.2460078519        6.0445777664        1.0797925208
  O        20.5816697531        7.2750999362        2.8527288614
  C        19.2242096749        4.3987370149        2.6733728953
  H        19.4112378079        3.8682255875        1.7006118223
  H        18.5540897807        5.2971522586        2.4581209312
  C        18.5413578385        3.3463063733        3.5608875975
  H        19.1617864094        2.4775314464        3.4692772470
  C        18.6414996460        3.6822772360        5.0692806280
  O        18.7285566997        4.9305275566        5.4179447655
  O        18.8427719803        2.8232682572        5.9400877289
  C        17.0624604127        3.0839602389        3.2380796043
  H        16.8464125492        2.4861620903        2.2945241210
  H        16.6203104694        2.4148470986        3.9976070132
  C        16.2157106951        4.3473385664        3.2634730496
  H        16.8224045149        5.0676197596        3.7880724510
  C        15.9420553895        4.9092919574        1.8709906154
  O        16.2759313332        6.1310965173        1.7363753742
  O        15.3340694892        4.2269963683        1.0325262829
  C        14.8998663370        4.3719961804        3.9879934905
  H        15.1445357086        4.2639942454        5.0582344574
  H        14.4564347702        5.3195562108        4.0191833811
  C        14.2621410414        1.9011054287        3.9076039867
  O        14.1693150334        1.1685840787        2.9507604143
  O        14.5846930813        1.6768316981        5.1639805059
  C        13.8630775616        3.4587008859        3.5100535054
  H        13.8555551768        3.5495130224        2.3952241467
  C        12.2951025737        3.5001320406        3.7282933381
  H        11.9166696052        2.6059606958        3.2553859896
  H        12.1120322732        3.3050269119        4.7987899949
  C        11.6834637036        4.7833321864        3.3887442618
  H        11.9960609009        5.0557157648        2.3004987483
  C        11.8449644237        5.9563830881        4.2765463176
  O        12.1757326848        5.6357486977        5.5425533791
  O        11.6722673350        7.1122425822        3.9611796178
  C        10.0859007486        4.6344539572        3.4112302924
  H         9.8704045698        4.5745098149        4.4474005546
  H         9.6638828426        5.4995934244        2.9872141003
  C         9.4920570785        3.3641450554        2.7508039655
  H         9.7337409295        2.4462073970        3.3367933313
  C         9.9618045449        3.2864597846        1.2527159192
  O         9.7307439965        2.2174414365        0.6135410156
  O        10.4119958295        4.3219503478        0.7358214513
  C         7.9552912624        3.4303141811        2.7483191384
  H         7.5098336240        4.0251002509        1.8815091920
  H         7.7369078203        2.4024142980        2.4701462211
  C         7.2721596715        3.9185039720        4.0024933149
  H         7.6694720886        3.3685248627        4.8707686361
  C         7.3699718634        5.4607637000        4.2690451237
  O         7.0505502157        6.0475946298        3.2095131351
  O         7.6620342398        5.9491885339        5.4398330077
  C         5.7566809556        3.6212842286        3.9818883813
  H         5.3637189205        4.0421142537        3.0493217226
  H         5.3419769340        4.2102534257        4.7653286447
  C         5.3703904204        2.1514569837        4.2445766650
  H         6.1000294102        1.5685677718        3.7490871456
  C         5.5234972491        1.6779948251        5.7568990820
  O         6.0715073568        2.3920559496        6.6633598568
  O         5.0134381039        0.5590801471        6.0109070096
  C         3.9772581602        1.7935661878        3.8105873804
  H         3.9309106787        1.7950749159        2.6645462562
  H         3.8910218485        0.6524524566        4.0357146126
  C         2.8528840715        2.6375513863        4.4288945818
  H         3.0761251541        3.6873854208        4.5101107410
  C         1.6599560231        2.7045192178        3.4164012176
  O         1.9989929938        3.3656677673        2.3592708873
  O         0.4991135388        2.1974491471        3.6288992266
  C         2.3288406331        2.1853320631        5.8112095924
  H         1.9963725436        1.1544613929        5.6692048475
  H         3.1988848331        2.2928500258        6.5100395974
  H         1.4945216244        2.8546001435        6.0635702244
 Cu        19.9005869891        4.2516704776        6.8997771440
 Pb        13.3679318078        4.0224241210        6.3944099530
  O        20.7617891588        6.7318332195       10.7354888620
  H        21.1911637380        5.8763014546       11.0097819980
  H        20.9321948242        7.1007835568       11.6813338931
  O        18.9487375381        4.9696491897        8.6681952305
  H        18.6555286620        4.8411768482        9.6308523385
  H        19.0278172628        6.0023388891        8.6878056189
  O        14.8122162735        2.0413769124        7.5172074231
  H        15.3768943194        2.4170509473        8.2497179253
  H        14.7264745139        0.9725790438        7.6897848783
  O        11.9955148072        5.7367578073        8.0012783389
  H        12.7028106964        5.9537016859        8.6379811280
  H        11.5889302174        6.6064246970        7.7205211229
  O        19.8077000739        6.3586878429        7.0596782851
  H        20.7062024852        6.7144185911        7.0441206805
  H        19.5134369391        6.8894130323        6.3462956552
  O        20.9614684473        2.4520169329        6.9534846578
  H        21.9264112343        2.4655918671        7.2125988207
  H        20.4217868720        1.6520249717        7.1515132451
  O        18.2161448384        0.6126597352        5.1513791936
  H        18.1798460932       -0.3227515124        5.6203832303
  H        17.3789954708        0.5544855336        4.5570836491
  O        14.8078347762        6.1352087022        7.6975235964
  H        15.6503696965        6.0235989673        7.1208488668
  H        14.6868952406        7.0880816573        7.7114763839
  O        11.3324780264        1.4233491409        5.0558935074
  H        11.4366952956        0.5217382328        4.7555566754
  H        10.5142387444        1.5289885928        5.5768011282
  O        23.8090384105        4.9416282431        8.9714384147
  H        24.6619113308        4.4165885137        8.4876746246
  H        24.1614418270        5.9269869440        9.2339696505
  O         9.5992228143        4.5084396572        6.7610132302
  H         9.0644389324        3.7605068834        7.0029423832
  H         8.9150060113        5.1724502796        6.6586431865
  O        11.7217973626        7.6913840225        6.0916875124
  H        11.8889479388        8.4721847234        6.7246145551
  H        10.8944571931        7.7485089003        5.5635937558
  O        16.3880184785        5.9991056336        5.8283976200
  H        17.3678867125        5.9928615122        5.5670888519
  H        15.9596559152        6.8725308850        5.5495001908
  O        12.3347671837       -0.5322966101        7.5934128211
  H        11.6983671417       -1.0607244879        7.0145906988
  H        12.2259505592       -1.1037664768        8.4351848980
  O        19.3641301242        2.4560162414        9.0127745760
  H        19.2194361395        1.4883203370        9.1784357343
  H        19.3692045920        2.9722356286        9.8324377375
  O        20.5695664167        7.8926047167        5.2684500731
  H        21.4221170219        7.8482828558        4.7969887585
  H        20.2057652557        8.7275522779        4.9050121020
  O        13.9756112936        6.9937720497        3.4054664318
  H        14.6577814114        6.9534437482        2.6946370568
  H        13.6462423668        7.8657436095        3.2837189764
  O        12.2446371533        1.5445825995        9.0293120772
  H        12.8468021068        1.7013652680        9.7418070217
  H        11.3447254734        1.4763159894        9.4106025169
  O        14.0972177319        2.4762967545        9.7402448873
  H        14.3566979635        1.8617788720       10.4111928919
  H        14.2247693769        3.3496365612       10.1450197367
  O        16.0977087023        3.8431230724        9.2761493536
  H        17.0631304473        4.0452816937        9.2326242563
  H        15.6275192599        4.6810088411        9.0079655419
  O        14.3675394584        5.5442198781       10.1984322643
  H        13.9153724031        5.1044018282       10.9635974922
  H        14.7901707953        6.2733473540       10.6466545018
  O        21.6420350153        4.0577370833        9.4835715834
  H        22.1454527473        4.8699343046        9.5714166381
  H        21.9797356775        3.3792236567       10.1415422704
     166
 i =       26, time =        7.800, E =     -1042.1385121081
  C        27.7339106998        5.9283142135        6.3876400815
  O        28.1218295227        6.9219311491        7.1007452408
  O        28.2420804105        5.2697864076        5.4499045648
  C        26.2999881112        5.2689045271        6.5319154720
  H        26.3675147488        4.2793375365        6.1685109630
  H        25.9095050939        5.3136579270        7.5822754519
  C        25.2522717957        6.0697539126        5.6126734483
  H        24.1423094942        6.1052128425        6.0218135835
  H        25.4986776813        7.1766612401        5.5414156862
  C        25.1989536633        5.5063799977        4.2570919571
  H        26.2721934037        5.1932556314        3.9223912457
  C        25.0790312389        6.8204711038        3.0520924681
  O        24.5503541778        7.9025712514        3.5866669050
  O        25.4487888637        6.3470194912        1.8411371928
  C        24.1154272712        4.5587238998        3.8755464309
  H        24.1875497147        4.4410116340        2.7541627786
  H        24.3597169828        3.5012246447        4.3714614633
  C        22.7598204337        4.8480683631        4.3460627176
  H        22.6183185082        6.0781191176        4.3920666635
  C        22.5075198622        4.4125464686        5.7198761227
  O        21.7031394338        4.9205679982        6.6055565934
  O        23.2426759178        3.3169223187        6.1781414371
  C        21.7424095387        4.1963747091        3.3989446860
  H        22.0860757294        3.9745860845        2.3317954633
  H        21.3354786522        3.2521290099        3.7482940276
  C        20.5138827506        5.0309168085        3.2079785605
  H        20.2393935497        5.4011691967        4.2062065147
  C        20.7814750520        6.1835418453        2.3209279463
  O        21.2480072126        6.0424215185        1.0791853639
  O        20.5796465903        7.2742898435        2.8512241893
  C        19.2242929388        4.4013976822        2.6750023868
  H        19.4077251999        3.8710024486        1.6955693436
  H        18.5532934838        5.3099175382        2.4626165916
  C        18.5427461993        3.3481854265        3.5614139739
  H        19.1614296245        2.4743468123        3.4670715273
  C        18.6411333809        3.6845768960        5.0699909445
  O        18.7256270769        4.9305292770        5.4156717313
  O        18.8413551084        2.8204322682        5.9392277455
  C        17.0624811481        3.0837740619        3.2366429957
  H        16.8487426888        2.4801226067        2.2948013411
  H        16.6135573255        2.4170741844        4.0047914244
  C        16.2143576579        4.3470030013        3.2609234738
  H        16.8299839270        5.0668725600        3.7848123986
  C        15.9426193510        4.9077715165        1.8730060786
  O        16.2749621324        6.1267781911        1.7362284614
  O        15.3341375656        4.2262150250        1.0295277658
  C        14.9006971378        4.3725689504        3.9864702529
  H        15.1419101516        4.2585223714        5.0598208988
  H        14.4559941959        5.3319084462        4.0201068786
  C        14.2611431489        1.9011256053        3.9066955316
  O        14.1703993369        1.1670428161        2.9501786658
  O        14.5848246720        1.6723953845        5.1637462793
  C        13.8618530252        3.4590405646        3.5112561386
  H        13.8560926546        3.5559150356        2.3994482329
  C        12.2965003865        3.5005172668        3.7272625088
  H        11.9187031854        2.6008761013        3.2517950202
  H        12.1094171844        3.3024449687        4.8039903958
  C        11.6849451777        4.7847389170        3.3887487731
  H        11.9956150985        5.0524154045        2.2982601281
  C        11.8440124456        5.9549531823        4.2756999685
  O        12.1743674876        5.6364422465        5.5424794051
  O        11.6716641985        7.1096324941        3.9594254717
  C        10.0851791864        4.6369798923        3.4128709301
  H         9.8696796925        4.5795548694        4.4448879443
  H         9.6678323517        5.4950118613        2.9851237426
  C         9.4947592884        3.3658391021        2.7519799377
  H         9.7283010014        2.4448175689        3.3414817402
  C         9.9640328915        3.2892427010        1.2526131832
  O         9.7310239001        2.2207205729        0.6130936526
  O        10.4108776241        4.3225384780        0.7336043707
  C         7.9569371564        3.4283996717        2.7479059625
  H         7.5118563898        4.0237140673        1.8818356108
  H         7.7343628612        2.4039472752        2.4724545764
  C         7.2731503101        3.9207034764        4.0041851419
  H         7.6698091148        3.3619912933        4.8732765023
  C         7.3701162780        5.4536120315        4.2686057564
  O         7.0488551428        6.0476965899        3.2071272547
  O         7.6621370931        5.9522476439        5.4397142984
  C         5.7559228393        3.6232685438        3.9798137643
  H         5.3649278413        4.0504474180        3.0478764067
  H         5.3437389414        4.2087111823        4.7606838541
  C         5.3697634075        2.1554152776        4.2427502697
  H         6.1068141577        1.5757958852        3.7459425580
  C         5.5225314357        1.6741336961        5.7545559809
  O         6.0709792086        2.3946879275        6.6633490515
  O         5.0146125844        0.5604939207        6.0128700302
  C         3.9779818324        1.7903028370        3.8110378875
  H         3.9269398788        1.7852226303        2.6610416490
  H         3.8892933179        0.6508364618        4.0425805579
  C         2.8497448522        2.6355681500        4.4285864123
  H         3.0791706594        3.6883857600        4.5062601222
  C         1.6640520768        2.7066378945        3.4157513370
  O         1.9974121945        3.3676363865        2.3566148817
  O         0.4968932864        2.2026094204        3.6277623684
  C         2.3287278088        2.1883310196        5.8123688210
  H         2.0026929487        1.1597384872        5.6709298626
  H         3.2040030224        2.3035465147        6.5161580790
  H         1.4952824757        2.8559336042        6.0666243551
 Cu        19.9007026136        4.2514305083        6.9006610502
 Pb        13.3678227811        4.0220648113        6.3940691529
  O        20.7628887850        6.7346810617       10.7337524890
  H        21.1940703468        5.8798777334       11.0176320203
  H        20.9379598500        7.0901157680       11.6812705855
  O        18.9466820093        4.9689079490        8.6699066169
  H        18.6696236054        4.8439112119        9.6364303568
  H        19.0243365596        5.9990130511        8.6873643851
  O        14.8135096265        2.0393693876        7.5188374899
  H        15.3681064830        2.4151628074        8.2539517746
  H        14.7328054680        0.9695717287        7.6818402371
  O        11.9957435981        5.7421285229        8.0033093544
  H        12.7030077773        5.9462933060        8.6362805120
  H        11.6084533707        6.6188736163        7.7146136740
  O        19.8042026434        6.3569817207        7.0631339368
  H        20.7011171819        6.7180536489        7.0405508949
  H        19.5190038362        6.8894526307        6.3412644506
  O        20.9615726528        2.4487560600        6.9523113086
  H        21.9327576812        2.4690448669        7.2036847493
  H        20.4236324505        1.6486494042        7.1487044037
  O        18.2154693262        0.6109140523        5.1515664455
  H        18.1878681013       -0.3409720617        5.6010199828
  H        17.3838626465        0.5609723180        4.5618355860
  O        14.8071584314        6.1307438677        7.6978438426
  H        15.6459933143        6.0084358528        7.1106267988
  H        14.6922658318        7.0812744692        7.7080586035
  O        11.3315429507        1.4332394657        5.0566818293
  H        11.4364477130        0.5272030379        4.7585392335
  H        10.5100815129        1.5474813355        5.5758772018
  O        23.8126652749        4.9418381033        8.9712832787
  H        24.6461307092        4.4377594247        8.4941555008
  H        24.1650727429        5.8979061597        9.2232895463
  O         9.5987621791        4.5091983340        6.7624693402
  H         9.0515766096        3.7667501927        6.9959201086
  H         8.9093060387        5.1619220067        6.6412418263
  O        11.7234545778        7.6942052283        6.0951271649
  H        11.8744706906        8.4878307063        6.7206829308
  H        10.8940994373        7.7317669660        5.5572297414
  O        16.3887861751        6.0039420907        5.8281383074
  H        17.3699594705        5.9944767675        5.5737696061
  H        15.9562669725        6.8755629458        5.5448610121
  O        12.3371296806       -0.5379939191        7.5945928338
  H        11.6933978862       -1.0540086023        7.0072484497
  H        12.2330917538       -1.1160426135        8.4387082373
  O        19.3628645101        2.4556549787        9.0130501358
  H        19.2201028664        1.4846861008        9.1770250766
  H        19.3722827947        2.9681451436        9.8328502906
  O        20.5692624351        7.8918046583        5.2675669819
  H        21.4207206145        7.8522187012        4.7929512148
  H        20.2016609647        8.7212322384        4.9006982059
  O        13.9767634355        6.9946745655        3.4054394417
  H        14.6601996238        6.9569537073        2.6974807718
  H        13.6398289618        7.8652409825        3.2784306709
  O        12.2427858169        1.5500145764        9.0289029898
  H        12.8406788451        1.7047302451        9.7521879396
  H        11.3406168690        1.4901968056        9.4059270477
  O        14.0970294513        2.4722774973        9.7451648969
  H        14.3540145825        1.8642178820       10.4160368369
  H        14.2274564440        3.3351530740       10.1471102215
  O        16.0980435554        3.8438198975        9.2766506832
  H        17.0616153520        4.0405304774        9.2217384588
  H        15.6309785274        4.6868719198        9.0088096053
  O        14.3670423464        5.5457609145       10.1992006530
  H        13.9275334786        5.0938301569       10.9642414619
  H        14.7859986658        6.2701572573       10.6526164128
  O        21.6404197534        4.0568962176        9.4853208661
  H        22.1394408601        4.8534540206        9.5627157531
  H        21.9830924157        3.3856258481       10.1385871485
     166
 i =       27, time =        8.100, E =     -1042.1679813985
  C        27.7338893514        5.9282835537        6.3887438964
  O        28.1220624497        6.9249092877        7.0997948034
  O        28.2429775009        5.2690985877        5.4497083194
  C        26.3010035743        5.2673378532        6.5338645542
  H        26.3685767396        4.2785790422        6.1598252225
  H        25.9086295206        5.3141410631        7.5808247174
  C        25.2500969183        6.0688978506        5.6155323049
  H        24.1448218219        6.1034514838        6.0161658072
  H        25.4944911856        7.1599824204        5.5463625041
  C        25.1990887879        5.5097431907        4.2562607935
  H        26.2678681642        5.1887190481        3.9297788282
  C        25.0806206832        6.8181454739        3.0577258944
  O        24.5465973713        7.9113125483        3.5909169668
  O        25.4504226157        6.3417538810        1.8328707223
  C        24.1154230747        4.5574503299        3.8755134113
  H        24.1843323225        4.4425266141        2.7572789205
  H        24.3523550963        3.5111778284        4.3733946698
  C        22.7603220626        4.8499690482        4.3446017520
  H        22.6225022050        6.0642907302        4.3863068320
  C        22.5070363988        4.4146842827        5.7164620533
  O        21.7004602468        4.9268518830        6.6105229929
  O        23.2484244854        3.3119978145        6.1797097110
  C        21.7410410442        4.1957500414        3.3965738027
  H        22.0928943724        3.9724935160        2.3381297472
  H        21.3398047313        3.2466007955        3.7564535394
  C        20.5136247871        5.0277294644        3.2058015005
  H        20.2461616565        5.4025349193        4.2082895800
  C        20.7808898653        6.1814765146        2.3258458519
  O        21.2501555720        6.0404177488        1.0781472305
  O        20.5773951121        7.2734390301        2.8503487130
  C        19.2251116323        4.4043584704        2.6763442282
  H        19.4048025893        3.8726155403        1.6906806159
  H        18.5527998433        5.3194887891        2.4681301776
  C        18.5435504282        3.3503765028        3.5617676638
  H        19.1630139182        2.4688495131        3.4634188184
  C        18.6407297267        3.6874254161        5.0709873518
  O        18.7221294646        4.9307705386        5.4138795351
  O        18.8398838600        2.8168125567        5.9382172690
  C        17.0615738935        3.0839171885        3.2350525526
  H        16.8534806169        2.4738504656        2.2962602214
  H        16.6082722073        2.4198095107        4.0111289098
  C        16.2135634227        4.3470700960        3.2577097326
  H        16.8377214331        5.0682482669        3.7840424234
  C        15.9433263384        4.9057977141        1.8745339347
  O        16.2743317600        6.1226067547        1.7364064232
  O        15.3343013962        4.2252721515        1.0269511887
  C        14.9009095784        4.3732410029        3.9851639542
  H        15.1393537954        4.2548250415        5.0635772606
  H        14.4566525530        5.3452396664        4.0214952352
  C        14.2598437346        1.9013080246        3.9056237838
  O        14.1711807609        1.1659915867        2.9492550577
  O        14.5850896479        1.6683248333        5.1625737619
  C        13.8607662108        3.4596723344        3.5120058968
  H        13.8565037808        3.5584108642        2.4036551910
  C        12.2971940966        3.5015078915        3.7264452600
  H        11.9209042056        2.5960463280        3.2486003390
  H        12.1064227177        3.3008964780        4.8083862079
  C        11.6863571910        4.7857777644        3.3887640019
  H        11.9942593333        5.0486201355        2.2955421716
  C        11.8433125088        5.9538216555        4.2747125509
  O        12.1728170323        5.6377333262        5.5427965147
  O        11.6710825826        7.1068538155        3.9576174288
  C        10.0838495645        4.6394484235        3.4147760822
  H         9.8693165860        4.5855563570        4.4435087548
  H         9.6714204774        5.4905405832        2.9845516579
  C         9.4977347711        3.3674367684        2.7526518605
  H         9.7221305288        2.4455701373        3.3457209732
  C         9.9659819273        3.2916687389        1.2523944777
  O         9.7310126925        2.2241762523        0.6126794192
  O        10.4101539551        4.3228995933        0.7315848980
  C         7.9583674628        3.4271060882        2.7472080806
  H         7.5148780318        4.0227817611        1.8847987537
  H         7.7318736193        2.4047704121        2.4735988509
  C         7.2741021963        3.9226949854        4.0067211974
  H         7.6704140146        3.3560907692        4.8785893980
  C         7.3700565041        5.4461977566        4.2685217176
  O         7.0472863086        6.0475538688        3.2055625678
  O         7.6621863727        5.9559935869        5.4399105326
  C         5.7546200575        3.6248801656        3.9775840831
  H         5.3673811205        4.0600632967        3.0480967724
  H         5.3421429116        4.2095963286        4.7566249177
  C         5.3687617690        2.1593377223        4.2410634072
  H         6.1150839618        1.5831480116        3.7424601718
  C         5.5212992295        1.6705654121        5.7516885107
  O         6.0704934805        2.3974250939        6.6627930050
  O         5.0154369283        0.5607896523        6.0145925168
  C         3.9783314114        1.7868945515        3.8111402867
  H         3.9250845028        1.7751180555        2.6596566366
  H         3.8843404540        0.6495107007        4.0493112445
  C         2.8466271585        2.6336349614        4.4277210763
  H         3.0826424145        3.6886958706        4.5047493770
  C         1.6671740108        2.7081958933        3.4145636136
  O         1.9953865354        3.3693556475        2.3543358866
  O         0.4950570210        2.2079462838        3.6270806139
  C         2.3288855609        2.1908196623        5.8130728558
  H         2.0094485942        1.1638118152        5.6705476249
  H         3.2087627868        2.3134462641        6.5215773813
  H         1.4975396020        2.8538459584        6.0685851693
 Cu        19.9008687724        4.2513054148        6.9017114815
 Pb        13.3679299575        4.0216830922        6.3936963378
  O        20.7641853304        6.7377624784       10.7314116172
  H        21.1950886165        5.8840647485       11.0263785985
  H        20.9436831006        7.0789426700       11.6781977080
  O        18.9447010436        4.9684029001        8.6717916106
  H        18.6834691988        4.8491547823        9.6401860480
  H        19.0232940252        5.9927753863        8.6866838829
  O        14.8145655671        2.0374639049        7.5207182708
  H        15.3595005929        2.4144517606        8.2592616706
  H        14.7400928862        0.9689303526        7.6738618918
  O        11.9958293639        5.7478154178        8.0056614490
  H        12.7022368846        5.9423017244        8.6350217670
  H        11.6269788599        6.6333822566        7.7088953823
  O        19.8007773520        6.3556826961        7.0661880381
  H        20.6970129058        6.7229009259        7.0374215384
  H        19.5255594536        6.8910821566        6.3326370734
  O        20.9624675616        2.4453016036        6.9503980877
  H        21.9384984073        2.4750822825        7.1961905974
  H        20.4261490641        1.6444323238        7.1481405885
  O        18.2141948450        0.6097220840        5.1518352810
  H        18.1949179090       -0.3594709773        5.5824106939
  H        17.3877941551        0.5671702137        4.5701735759
  O        14.8066957159        6.1261257976        7.6976897001
  H        15.6404071176        5.9933410403        7.1043323807
  H        14.6951230992        7.0740563455        7.7021297914
  O        11.3306796012        1.4437528612        5.0573124101
  H        11.4337328487        0.5325534796        4.7631717458
  H        10.5025192436        1.5631927588        5.5762148854
  O        23.8165889789        4.9413463341        8.9715252707
  H        24.6263502906        4.4595009439        8.5009476805
  H        24.1684260100        5.8680208612        9.2147793480
  O         9.5991722102        4.5101882616        6.7645931861
  H         9.0367426214        3.7703955387        6.9889441394
  H         8.9008954600        5.1509551021        6.6226375882
  O        11.7252274697        7.6976482064        6.0993028352
  H        11.8613902003        8.5023720520        6.7159436242
  H        10.8902160705        7.7168411166        5.5512992899
  O        16.3898486431        6.0090607020        5.8278697358
  H        17.3717045365        5.9952061481        5.5781980533
  H        15.9555784694        6.8799387181        5.5393829853
  O        12.3399245837       -0.5445777362        7.5952842721
  H        11.6871992854       -1.0496363450        7.0021873427
  H        12.2389993407       -1.1253603810        8.4432709192
  O        19.3617098411        2.4555770722        9.0133037931
  H        19.2203843258        1.4811970900        9.1770474750
  H        19.3743662567        2.9639228848        9.8346263499
  O        20.5686391927        7.8904095520        5.2668553283
  H        21.4192933848        7.8532737912        4.7871383398
  H        20.1980842564        8.7161801471        4.8981854409
  O        13.9782450478        6.9953699356        3.4056044559
  H        14.6642029452        6.9607001681        2.6980949445
  H        13.6346286112        7.8658365788        3.2724804840
  O        12.2406068489        1.5554837799        9.0285335847
  H        12.8322355863        1.7081546095        9.7617640079
  H        11.3360774927        1.5033608098        9.3998936495
  O        14.0967028204        2.4684869480        9.7500582118
  H        14.3537539491        1.8671635591       10.4230730557
  H        14.2294339029        3.3220071692       10.1518300235
  O        16.0984326165        3.8441442631        9.2769099093
  H        17.0609175441        4.0321594521        9.2108281966
  H        15.6358042532        4.6916677001        9.0079270977
  O        14.3668622958        5.5477704534       10.1999467424
  H        13.9401321462        5.0811363945       10.9646542531
  H        14.7832159298        6.2700069350       10.6573506686
  O        21.6386617926        4.0557853741        9.4864805662
  H        22.1350242882        4.8388177833        9.5545587232
  H        21.9872937592        3.3946535930       10.1383375724
     166
 i =       28, time =        8.400, E =     -1042.1939825718
  C        27.7339916036        5.9287565981        6.3893034606
  O        28.1219071153        6.9276152964        7.0978065486
  O        28.2433306901        5.2689794651        5.4498152650
  C        26.3021384666        5.2660403837        6.5361502223
  H        26.3662047916        4.2751778573        6.1517969987
  H        25.9056172068        5.3126323326        7.5774827860
  C        25.2479312184        6.0681503844        5.6181995923
  H        24.1480636421        6.1027041357        6.0118093032
  H        25.4922998001        7.1417839478        5.5515372781
  C        25.1991195808        5.5136644060        4.2539378953
  H        26.2619675778        5.1847101888        3.9376493910
  C        25.0814999614        6.8156808766        3.0632012820
  O        24.5428229356        7.9194199979        3.5957090186
  O        25.4517361408        6.3357920263        1.8250044984
  C        24.1158857035        4.5555429055        3.8751975571
  H        24.1830107728        4.4443263449        2.7634531561
  H        24.3435663420        3.5236090719        4.3725679436
  C        22.7604100352        4.8520077048        4.3437168619
  H        22.6287691965        6.0496808793        4.3813298928
  C        22.5066962132        4.4164151144        5.7131086795
  O        21.6978381931        4.9336341025        6.6152223218
  O        23.2542148211        3.3070640374        6.1809793882
  C        21.7391700531        4.1955738301        3.3947047142
  H        22.1034664267        3.9714361141        2.3439759323
  H        21.3416212366        3.2425098534        3.7669415348
  C        20.5133915092        5.0256393050        3.2036601087
  H        20.2535561908        5.4051308672        4.2082335843
  C        20.7802592427        6.1793955952        2.3294754723
  O        21.2519176989        6.0385993946        1.0778138758
  O        20.5753679567        7.2721880242        2.8496028730
  C        19.2259077689        4.4068726590        2.6779403735
  H        19.4031697572        3.8755174620        1.6865561237
  H        18.5529349182        5.3250742830        2.4742162232
  C        18.5448063306        3.3526495649        3.5618886313
  H        19.1666792939        2.4637975013        3.4609957820
  C        18.6408751205        3.6903926487        5.0719062573
  O        18.7190224796        4.9309556617        5.4114035099
  O        18.8381480928        2.8132253435        5.9372910822
  C        17.0604257439        3.0849499783        3.2335644292
  H        16.8594966585        2.4684223212        2.2998228372
  H        16.6037045391        2.4213519763        4.0153774393
  C        16.2119468081        4.3480544028        3.2550771740
  H        16.8461434125        5.0697956756        3.7812615561
  C        15.9439930154        4.9036346722        1.8762494114
  O        16.2729069955        6.1180749180        1.7368211821
  O        15.3339875828        4.2243847864        1.0240956706
  C        14.9006723964        4.3741144924        3.9843712439
  H        15.1376002968        4.2508062039        5.0673968341
  H        14.4604078998        5.3556041013        4.0232292665
  C        14.2589095194        1.9014730003        3.9049071572
  O        14.1718083132        1.1648793808        2.9481674707
  O        14.5855119049        1.6638799564        5.1620164141
  C        13.8592181671        3.4605587545        3.5137459781
  H        13.8574243128        3.5633171954        2.4086445512
  C        12.2976331341        3.5021282298        3.7257987699
  H        11.9238367546        2.5906357461        3.2480678724
  H        12.1017605935        3.2950880504        4.8119758091
  C        11.6877934191        4.7865389189        3.3890452220
  H        11.9909572234        5.0440466881        2.2953352879
  C        11.8436263853        5.9526724340        4.2746861952
  O        12.1714542013        5.6390563287        5.5428021040
  O        11.6699373930        7.1043371200        3.9556714427
  C        10.0830404576        4.6410447315        3.4164958163
  H         9.8695163024        4.5915170148        4.4411960974
  H         9.6734666079        5.4893580554        2.9826592586
  C         9.5011460039        3.3698460441        2.7531698893
  H         9.7170302812        2.4463509855        3.3507926179
  C         9.9675596124        3.2943895319        1.2521974985
  O         9.7309034594        2.2267280210        0.6121128422
  O        10.4093498192        4.3230042931        0.7294459786
  C         7.9594051252        3.4257775693        2.7464168556
  H         7.5194008226        4.0220617113        1.8878961827
  H         7.7275061323        2.4047497237        2.4741982522
  C         7.2750491658        3.9254538816        4.0093749545
  H         7.6690487399        3.3477488470        4.8827683915
  C         7.3696984804        5.4391971667        4.2687465562
  O         7.0456537738        6.0469801241        3.2040934601
  O         7.6627977356        5.9595433488        5.4397372192
  C         5.7532997179        3.6268858908        3.9758381890
  H         5.3700875820        4.0668364964        3.0485073318
  H         5.3391387005        4.2091831271        4.7533391991
  C         5.3680562848        2.1630309671        4.2403753249
  H         6.1243170959        1.5906026316        3.7396978682
  C         5.5199076999        1.6668147612        5.7485352619
  O         6.0696817432        2.4001256241        6.6621866534
  O         5.0163467322        0.5613033350        6.0162448589
  C         3.9782275465        1.7830479582        3.8105152248
  H         3.9213366247        1.7645974831        2.6574527240
  H         3.8814370042        0.6476614437        4.0587516030
  C         2.8435586159        2.6311542985        4.4269449770
  H         3.0846126068        3.6888522133        4.5023792460
  C         1.6709351426        2.7104779747        3.4128833172
  O         1.9933015725        3.3709692021        2.3531062630
  O         0.4933020637        2.2138564340        3.6264249800
  C         2.3285918285        2.1934751354        5.8139141924
  H         2.0152203354        1.1670186629        5.6699815332
  H         3.2131586287        2.3228297112        6.5244131410
  H         1.4970446980        2.8530870450        6.0705119417
 Cu        19.9012121734        4.2513092192        6.9029122433
 Pb        13.3679503715        4.0214147295        6.3935101801
  O        20.7654005730        6.7401749264       10.7290740312
  H        21.1962561403        5.8908982514       11.0324726238
  H        20.9495709355        7.0677956018       11.6763877495
  O        18.9431967796        4.9673730237        8.6737089465
  H        18.6972343701        4.8536115728        9.6414537222
  H        19.0240912702        5.9841808697        8.6875144916
  O        14.8159151585        2.0356653976        7.5225237727
  H        15.3514825490        2.4121389149        8.2634614126
  H        14.7483143728        0.9689616677        7.6644357621
  O        11.9959733672        5.7529166489        8.0070164748
  H        12.7021465060        5.9380146250        8.6341607261
  H        11.6447433588        6.6483861515        7.7033623566
  O        19.7971010726        6.3541131364        7.0693486688
  H        20.6929309937        6.7271026968        7.0357478265
  H        19.5325062107        6.8938218744        6.3246118437
  O        20.9637792997        2.4413071310        6.9484736238
  H        21.9422516331        2.4802844916        7.1882680006
  H        20.4296463712        1.6427471833        7.1484951741
  O        18.2134737161        0.6085170781        5.1518718178
  H        18.2010409988       -0.3756083769        5.5646981013
  H        17.3944376598        0.5749424382        4.5800189255
  O        14.8066249175        6.1215210282        7.6974598575
  H        15.6341583972        5.9794257331        7.0951367747
  H        14.6976608091        7.0685417629        7.6974955095
  O        11.3297789868        1.4549500403        5.0577797397
  H        11.4319812719        0.5375321953        4.7679271209
  H        10.4953293120        1.5788136433        5.5744395206
  O        23.8206223377        4.9414207935        8.9720780405
  H        24.6059429438        4.4809748784        8.5087589116
  H        24.1689234524        5.8372395434        9.2061244053
  O         9.5994881267        4.5111431355        6.7667165000
  H         9.0219872639        3.7747521802        6.9843852747
  H         8.8914128423        5.1402929346        6.6057386128
  O        11.7272354552        7.7003699768        6.1034676829
  H        11.8477706572        8.5167319541        6.7112267251
  H        10.8856207243        7.7019322179        5.5455479691
  O        16.3912024692        6.0139647329        5.8276783203
  H        17.3724462480        5.9984549675        5.5847179661
  H        15.9541385589        6.8824364295        5.5336223753
  O        12.3426898473       -0.5512271281        7.5964442422
  H        11.6855154273       -1.0424371008        6.9980441318
  H        12.2442588417       -1.1342625167        8.4482759979
  O        19.3609227479        2.4558610129        9.0133408866
  H        19.2223488240        1.4765090724        9.1782281195
  H        19.3762971505        2.9593961782        9.8374630583
  O        20.5682959222        7.8887096647        5.2668787257
  H        21.4150984051        7.8539377570        4.7808498533
  H        20.1939112948        8.7102265640        4.8928546050
  O        13.9793414233        6.9962613157        3.4054303097
  H        14.6700804843        6.9626485472        2.7007685537
  H        13.6273093266        7.8686313614        3.2664643079
  O        12.2384194211        1.5611312386        9.0280048798
  H        12.8215606910        1.7124111283        9.7707139953
  H        11.3322881497        1.5175977667        9.3940639798
  O        14.0957675822        2.4647854267        9.7551234409
  H        14.3552759462        1.8678626876       10.4294579959
  H        14.2333078858        3.3097606244       10.1555028832
  O        16.0983636306        3.8442196686        9.2767233139
  H        17.0614318712        4.0251499228        9.1985516020
  H        15.6427462092        4.6979742058        9.0081124444
  O        14.3672839499        5.5493356139       10.2003326621
  H        13.9527063479        5.0701810431       10.9655571505
  H        14.7795632944        6.2674737920       10.6618626158
  O        21.6367861107        4.0544021771        9.4878292741
  H        22.1343440252        4.8243605951        9.5483451951
  H        21.9930538235        3.4052164667       10.1369022413
     166
 i =       29, time =        8.700, E =     -1042.2171109348
  C        27.7344369522        5.9291412328        6.3896286419
  O        28.1215423275        6.9301679391        7.0957632807
  O        28.2438372622        5.2686745039        5.4501095369
  C        26.3032554265        5.2655341637        6.5390588010
  H        26.3655690268        4.2700075221        6.1446162293
  H        25.9035911062        5.3097037809        7.5750814274
  C        25.2446263649        6.0667909648        5.6210803621
  H        24.1502695185        6.1022497546        6.0078671677
  H        25.4920463028        7.1249054859        5.5561422402
  C        25.1992930424        5.5169221960        4.2521720176
  H        26.2528603022        5.1807787640        3.9450007921
  C        25.0820517173        6.8129071566        3.0686804306
  O        24.5398397788        7.9263674457        3.6002241318
  O        25.4528881243        6.3294853971        1.8172439158
  C        24.1174605380        4.5526883639        3.8748816056
  H        24.1807596751        4.4469309579        2.7667774014
  H        24.3363641534        3.5354414244        4.3691426587
  C        22.7607583804        4.8539221294        4.3435345748
  H        22.6338057489        6.0327954803        4.3762370960
  C        22.5073452678        4.4174307999        5.7099080178
  O        21.6952157287        4.9403656257        6.6195744005
  O        23.2591761481        3.3025218891        6.1826877256
  C        21.7376777007        4.1955276988        3.3926295693
  H        22.1140691393        3.9723380999        2.3487487481
  H        21.3437197737        3.2388507967        3.7794319578
  C        20.5136090099        5.0241375885        3.2017036939
  H        20.2603120690        5.4087188053        4.2078681520
  C        20.7801492219        6.1775293721        2.3333536204
  O        21.2528489300        6.0360382759        1.0767002454
  O        20.5731627743        7.2706847308        2.8490708193
  C        19.2257833939        4.4094049194        2.6794280126
  H        19.4015478961        3.8784476199        1.6829651128
  H        18.5507983054        5.3278861310        2.4790385582
  C        18.5467464870        3.3546265176        3.5618353887
  H        19.1694165612        2.4570253614        3.4565943178
  C        18.6407327114        3.6940415967        5.0724034227
  O        18.7153387848        4.9310071885        5.4095394243
  O        18.8365377396        2.8095155281        5.9366341026
  C        17.0585921720        3.0854095647        3.2328503534
  H        16.8663976839        2.4642548308        2.3042449617
  H        16.5992095366        2.4218561478        4.0180182674
  C        16.2091157718        4.3493112966        3.2519659476
  H        16.8533879242        5.0733101088        3.7799302888
  C        15.9448310618        4.9014301177        1.8776683844
  O        16.2710665098        6.1138538166        1.7366687314
  O        15.3340652921        4.2237275294        1.0212486420
  C        14.8996925091        4.3748592746        3.9835274012
  H        15.1357149210        4.2467194481        5.0713327199
  H        14.4625173100        5.3642753296        4.0229962954
  C        14.2578177074        1.9009437043        3.9039297740
  O        14.1733982222        1.1640616739        2.9471305564
  O        14.5850654147        1.6593679918        5.1610433093
  C        13.8578715097        3.4610908924        3.5156572496
  H        13.8594890563        3.5676560692        2.4112917983
  C        12.2984979322        3.5030551461        3.7253547887
  H        11.9269708348        2.5836690042        3.2462847453
  H        12.0949667788        3.2907752053        4.8131274542
  C        11.6883335690        4.7876082225        3.3884465031
  H        11.9877242958        5.0380113850        2.2989023989
  C        11.8440781791        5.9510297847        4.2750462688
  O        12.1709110967        5.6406086536        5.5420902979
  O        11.6689594026        7.1021669651        3.9535658859
  C        10.0816436347        4.6423599775        3.4184831553
  H         9.8691058479        4.5958814545        4.4404935287
  H         9.6754562089        5.4914871162        2.9806611689
  C         9.5046045952        3.3719024604        2.7533478766
  H         9.7133563072        2.4464987678        3.3554020054
  C         9.9684126577        3.2964980609        1.2521523986
  O         9.7301442299        2.2294201298        0.6115014254
  O        10.4084737242        4.3228000995        0.7271088334
  C         7.9603706109        3.4239749571        2.7454082207
  H         7.5241464771        4.0190964327        1.8923112609
  H         7.7241988392        2.4053982524        2.4744577003
  C         7.2757960857        3.9288536546        4.0123241070
  H         7.6684602755        3.3394045100        4.8882046269
  C         7.3693776162        5.4327935492        4.2683487109
  O         7.0443251997        6.0459445982        3.2027616497
  O         7.6629043291        5.9634463696        5.4399827648
  C         5.7521075489        3.6287815504        3.9738895876
  H         5.3731762669        4.0720834567        3.0484178431
  H         5.3369099356        4.2089683797        4.7512828548
  C         5.3672488887        2.1665151951        4.2397214995
  H         6.1344264920        1.5980664523        3.7358915449
  C         5.5192380260        1.6627080630        5.7460675884
  O         6.0687245490        2.4024215054        6.6619273014
  O         5.0171176937        0.5625058940        6.0172258162
  C         3.9788178997        1.7785984829        3.8090400444
  H         3.9194868283        1.7552645312        2.6556913036
  H         3.8778826344        0.6478357295        4.0653293214
  C         2.8409310326        2.6278213084        4.4255869466
  H         3.0871941339        3.6881336262        4.5017576554
  C         1.6751984179        2.7123991357        3.4105272169
  O         1.9912667486        3.3731071579        2.3511595050
  O         0.4918032717        2.2200590082        3.6255377162
  C         2.3287067078        2.1971144954        5.8150327751
  H         2.0219813948        1.1694461878        5.6723777325
  H         3.2151086266        2.3307200310        6.5269306987
  H         1.4993259761        2.8486926748        6.0696475906
 Cu        19.9013880693        4.2514937742        6.9039255617
 Pb        13.3680363207        4.0210853094        6.3932918785
  O        20.7666897611        6.7433439820       10.7267514811
  H        21.1932411148        5.8978619103       11.0396290571
  H        20.9542073972        7.0562559082       11.6733934003
  O        18.9408339778        4.9666156464        8.6758379613
  H        18.7101470168        4.8579576960        9.6415688243
  H        19.0251946091        5.9737887574        8.6883562349
  O        14.8173689226        2.0335847047        7.5240631677
  H        15.3435330557        2.4085587122        8.2669442513
  H        14.7572654912        0.9693683277        7.6542798455
  O        11.9962153914        5.7577117444        8.0079854759
  H        12.7042476385        5.9318552021        8.6321574949
  H        11.6639012515        6.6638530839        7.6975641943
  O        19.7941907314        6.3530007110        7.0718188918
  H        20.6916263987        6.7307136170        7.0313139303
  H        19.5390699651        6.8953047908        6.3159445142
  O        20.9653558377        2.4380874045        6.9466727478
  H        21.9431246187        2.4832810988        7.1792644556
  H        20.4362749029        1.6394403361        7.1484983005
  O        18.2128626730        0.6071971514        5.1521528642
  H        18.2095364917       -0.3926980061        5.5448798182
  H        17.4023307494        0.5812638332        4.5909501180
  O        14.8067407879        6.1166982223        7.6970517688
  H        15.6299811170        5.9653224142        7.0852927062
  H        14.7013195554        7.0640377919        7.6900242211
  O        11.3287894938        1.4660696642        5.0582669103
  H        11.4292601282        0.5406708272        4.7751754297
  H        10.4860965826        1.5938905774        5.5718810374
  O        23.8255095089        4.9409108350        8.9732552656
  H        24.5851460744        4.5031513067        8.5146362045
  H        24.1687519758        5.8087063471        9.1976093165
  O         9.5999661722        4.5127826084        6.7684163722
  H         9.0076632545        3.7777075019        6.9810799272
  H         8.8805097248        5.1294051054        6.5905727788
  O        11.7289323922        7.7032740768        6.1083072796
  H        11.8337858512        8.5323266218        6.7044841945
  H        10.8832310991        7.6871029200        5.5396564259
  O        16.3923155829        6.0181361940        5.8279691600
  H        17.3720772494        6.0041928620        5.5903807699
  H        15.9521209910        6.8840985474        5.5280512624
  O        12.3458469858       -0.5583533439        7.5976008993
  H        11.6823544686       -1.0335865022        6.9935892328
  H        12.2493791729       -1.1391868781        8.4517435343
  O        19.3601675107        2.4568909743        9.0135135582
  H        19.2231647543        1.4739673484        9.1809945957
  H        19.3797491611        2.9537446151        9.8411739261
  O        20.5682561791        7.8872756323        5.2671251597
  H        21.4110953834        7.8531597692        4.7745022997
  H        20.1911749901        8.7058312535        4.8883501213
  O        13.9805584181        6.9973742912        3.4047981460
  H        14.6757710698        6.9661697697        2.7021243861
  H        13.6193804656        7.8719668049        3.2608322543
  O        12.2359393823        1.5670104284        9.0279198373
  H        12.8106437586        1.7163394408        9.7798031210
  H        11.3276934463        1.5308682856        9.3882824187
  O        14.0950500570        2.4612166857        9.7598892034
  H        14.3554374679        1.8680128759       10.4370131201
  H        14.2376100066        3.2961909735       10.1604755294
  O        16.0986883116        3.8441824003        9.2758870322
  H        17.0637231624        4.0198067446        9.1843698342
  H        15.6497355134        4.7011847382        9.0084196586
  O        14.3678160729        5.5497593814       10.2005211597
  H        13.9652076094        5.0598323537       10.9631621534
  H        14.7766222935        6.2664344568       10.6659591906
  O        21.6351417153        4.0529019172        9.4895121707
  H        22.1340582128        4.8150077630        9.5445213721
  H        21.9968078847        3.4156819509       10.1343173226
     166
 i =       30, time =        9.000, E =     -1042.2366812082
  C        27.7349553630        5.9287856131        6.3898104951
  O        28.1207435371        6.9323489283        7.0944151105
  O        28.2440230043        5.2683931325        5.4508135812
  C        26.3040222552        5.2651700112        6.5423207052
  H        26.3658481308        4.2677199299        6.1391039966
  H        25.9037518983        5.3049551267        7.5731865773
  C        25.2422071407        6.0654200137        5.6239476215
  H        24.1558027222        6.1013195777        6.0048593460
  H        25.4901359554        7.1103512359        5.5607514802
  C        25.1996949539        5.5202549430        4.2508758780
  H        26.2411752178        5.1769584046        3.9489058110
  C        25.0825195240        6.8109160483        3.0742316308
  O        24.5367299504        7.9323988536        3.6051768371
  O        25.4540468573        6.3228105898        1.8098828553
  C        24.1193781887        4.5493154673        3.8752899660
  H        24.1801639422        4.4487558151        2.7700290174
  H        24.3290985435        3.5518029404        4.3615992047
  C        22.7614480078        4.8565275020        4.3428914643
  H        22.6375191933        6.0154592774        4.3745853103
  C        22.5072061101        4.4180382556        5.7072455240
  O        21.6924291770        4.9467080846        6.6237464972
  O        23.2644794051        3.2980890074        6.1836433731
  C        21.7354244369        4.1961246531        3.3911211017
  H        22.1213741221        3.9736685738        2.3540968657
  H        21.3464010354        3.2343087420        3.7916544231
  C        20.5136769051        5.0224165508        3.2000720849
  H        20.2679126572        5.4145771021        4.2093962304
  C        20.7800623836        6.1757562066        2.3367205101
  O        21.2537784106        6.0339091742        1.0755905404
  O        20.5712980727        7.2688618303        2.8478810710
  C        19.2257877448        4.4116329526        2.6808510523
  H        19.4009499588        3.8798235198        1.6802340160
  H        18.5486477433        5.3289140555        2.4847261010
  C        18.5483233269        3.3571923634        3.5618074366
  H        19.1714865365        2.4485404031        3.4500506803
  C        18.6405488601        3.6972780248        5.0729731989
  O        18.7116731714        4.9305430557        5.4080394987
  O        18.8349447620        2.8061176004        5.9355264041
  C        17.0570742786        3.0854629498        3.2317843868
  H        16.8734801606        2.4622154508        2.3101021676
  H        16.5964666456        2.4238720213        4.0196799543
  C        16.2059817484        4.3503203326        3.2504554648
  H        16.8595396965        5.0753748835        3.7784933548
  C        15.9457983946        4.8996775292        1.8781720020
  O        16.2701142777        6.1094664980        1.7369452930
  O        15.3343781625        4.2232826912        1.0188408410
  C        14.8988383534        4.3759409820        3.9821598237
  H        15.1328098051        4.2421144267        5.0728752799
  H        14.4641168326        5.3719454627        4.0223212621
  C        14.2568143939        1.9008070412        3.9026336404
  O        14.1751066479        1.1631668795        2.9463422919
  O        14.5846584561        1.6548243356        5.1604967758
  C        13.8567510636        3.4614847289        3.5178432986
  H        13.8612477340        3.5713935661        2.4131946290
  C        12.2992950960        3.5044082274        3.7252127246
  H        11.9317770951        2.5771731169        3.2456664428
  H        12.0848065345        3.2895503011        4.8133636242
  C        11.6899015510        4.7879430832        3.3872258706
  H        11.9862480826        5.0331427576        2.3056565799
  C        11.8440489332        5.9495672324        4.2747681239
  O        12.1702326227        5.6421287218        5.5416992977
  O        11.6672222090        7.0987398207        3.9512723523
  C        10.0803343891        4.6438004982        3.4203775936
  H         9.8652041820        4.6014074599        4.4396072258
  H         9.6755057350        5.4966599817        2.9757335314
  C         9.5071224284        3.3740936905        2.7539150543
  H         9.7079461651        2.4444042295        3.3630702610
  C         9.9688693219        3.2992056804        1.2523889233
  O         9.7298062665        2.2324500111        0.6109326508
  O        10.4078679459        4.3227011848        0.7257473414
  C         7.9618717177        3.4223146744        2.7444533869
  H         7.5301977939        4.0161061446        1.8961161435
  H         7.7221137050        2.4066785561        2.4761242876
  C         7.2772331811        3.9311632668        4.0154816072
  H         7.6651335412        3.3331307952        4.8936159640
  C         7.3687537147        5.4266658696        4.2682950062
  O         7.0428625891        6.0448116266        3.2022318738
  O         7.6639085864        5.9668693706        5.4400271524
  C         5.7509274146        3.6303016314        3.9721905813
  H         5.3755072574        4.0772442522        3.0473548268
  H         5.3335072125        4.2087150540        4.7482750515
  C         5.3659970953        2.1700473637        4.2394967700
  H         6.1446210929        1.6047097275        3.7328072132
  C         5.5189378872        1.6584487624        5.7441093667
  O         6.0678547205        2.4053094461        6.6614640721
  O         5.0183275852        0.5630047557        6.0183628757
  C         3.9798530933        1.7737864765        3.8071862983
  H         3.9176036577        1.7450830067        2.6563021084
  H         3.8743487424        0.6518005330        4.0690863146
  C         2.8390291750        2.6250004156        4.4237469410
  H         3.0894238852        3.6880176309        4.5005960873
  C         1.6791352064        2.7140903079        3.4078094517
  O         1.9892572166        3.3747688254        2.3488888327
  O         0.4899989480        2.2258112196        3.6246038664
  C         2.3291440161        2.2000822371        5.8164199710
  H         2.0289626547        1.1732866989        5.6733868140
  H         3.2146895537        2.3405661017        6.5291236350
  H         1.5016900780        2.8443217741        6.0694519050
 Cu        19.9017918884        4.2516088269        6.9043463309
 Pb        13.3680215281        4.0207056905        6.3931377484
  O        20.7678486028        6.7466989352       10.7255169767
  H        21.1880882329        5.9055639585       11.0449746766
  H        20.9602207758        7.0439271421       11.6696485931
  O        18.9390481715        4.9658579707        8.6781970328
  H        18.7241551891        4.8634951435        9.6386741853
  H        19.0255614663        5.9640357964        8.6897499547
  O        14.8188829770        2.0318874681        7.5252248067
  H        15.3380987904        2.4043791141        8.2698706103
  H        14.7690207795        0.9700417046        7.6450092831
  O        11.9961995713        5.7624864573        8.0089287715
  H        12.7084741723        5.9261660034        8.6351607595
  H        11.6858555128        6.6783107193        7.6903699960
  O        19.7913265635        6.3514240893        7.0736564385
  H        20.6904090869        6.7345248162        7.0287051852
  H        19.5449561950        6.8993106753        6.3079669405
  O        20.9671009965        2.4353977373        6.9444299308
  H        21.9406970477        2.4859481513        7.1707575116
  H        20.4420764997        1.6356583416        7.1474311233
  O        18.2121850124        0.6054422101        5.1523975170
  H        18.2199762837       -0.4102546097        5.5245928250
  H        17.4070106154        0.5873763138        4.6000835742
  O        14.8065473515        6.1113545371        7.6967183851
  H        15.6276620586        5.9517221263        7.0739332781
  H        14.7052429062        7.0619500778        7.6840875215
  O        11.3268466852        1.4776917124        5.0586200928
  H        11.4269283293        0.5441966183        4.7833766865
  H        10.4781059250        1.6086837965        5.5686162734
  O        23.8299646767        4.9394324507        8.9742946414
  H        24.5618740641        4.5252249343        8.5186900940
  H        24.1715112704        5.7811220118        9.1905419140
  O         9.6007261885        4.5145410329        6.7703019250
  H         8.9964094042        3.7798592764        6.9769693971
  H         8.8669239605        5.1204166091        6.5759135974
  O        11.7303480921        7.7064538038        6.1129832463
  H        11.8167521407        8.5487640315        6.6951854727
  H        10.8802061231        7.6705185552        5.5371539609
  O        16.3929563989        6.0223428588        5.8279865636
  H        17.3709782119        6.0093956424        5.5956942521
  H        15.9505759635        6.8848069780        5.5226310358
  O        12.3486651119       -0.5657280728        7.5985052098
  H        11.6792867329       -1.0229151423        6.9932352196
  H        12.2551265055       -1.1440034353        8.4516208150
  O        19.3591345387        2.4576930906        9.0136408322
  H        19.2255079403        1.4767435307        9.1834945770
  H        19.3847248914        2.9475902754        9.8439178302
  O        20.5674768701        7.8860624723        5.2667467172
  H        21.4064045037        7.8567666939        4.7685411467
  H        20.1888298278        8.7001271290        4.8838666158
  O        13.9822996926        6.9985647326        3.4039198326
  H        14.6796438821        6.9706524893        2.7022854482
  H        13.6106631744        7.8726811183        3.2554998157
  O        12.2333566603        1.5729006607        9.0272668759
  H        12.8003558723        1.7189151448        9.7897727146
  H        11.3234374781        1.5436501023        9.3802417872
  O        14.0944015661        2.4575727634        9.7646368082
  H        14.3547901880        1.8668707588       10.4458017917
  H        14.2442811695        3.2848490334       10.1650532891
  O        16.0993759360        3.8437025145        9.2750733086
  H        17.0638429768        4.0118014845        9.1707393985
  H        15.6561873431        4.7054769547        9.0107228361
  O        14.3684840235        5.5494597143       10.2004506733
  H        13.9773445840        5.0468374029       10.9579391550
  H        14.7716191134        6.2637140071       10.6720392881
  O        21.6326687779        4.0511389584        9.4912342753
  H        22.1378688166        4.8089433682        9.5392252018
  H        22.0016743250        3.4239531402       10.1335095409
     166
 i =       31, time =        9.300, E =     -1042.2518816408
  C        27.7363211570        5.9285615393        6.3897376097
  O        28.1203014072        6.9344489715        7.0931410502
  O        28.2443612965        5.2680549863        5.4508917050
  C        26.3044136380        5.2639762106        6.5450602810
  H        26.3662666586        4.2647824220        6.1367195843
  H        25.9051343384        5.2995153160        7.5704561723
  C        25.2405043923        6.0643058306        5.6277154720
  H        24.1634456268        6.0982153910        6.0046451916
  H        25.4896790763        7.0950909883        5.5633267493
  C        25.1999280401        5.5245911768        4.2493657011
  H        26.2262952158        5.1768175405        3.9545437335
  C        25.0841531197        6.8085937078        3.0794404234
  O        24.5334409267        7.9376453578        3.6097084744
  O        25.4546443020        6.3160359842        1.8032385756
  C        24.1214823848        4.5457642011        3.8744233168
  H        24.1781115615        4.4521245940        2.7719432441
  H        24.3200810110        3.5650421444        4.3556913888
  C        22.7625200263        4.8587575425        4.3422537363
  H        22.6415834528        5.9985222773        4.3714002546
  C        22.5068062777        4.4182425934        5.7047645547
  O        21.6897773038        4.9524394388        6.6276554684
  O        23.2699194318        3.2939519054        6.1837613048
  C        21.7328877281        4.1969985605        3.3895184055
  H        22.1289290894        3.9735771019        2.3622087220
  H        21.3500064859        3.2277662148        3.8032216924
  C        20.5133957322        5.0198458831        3.1980746970
  H        20.2751284210        5.4215896650        4.2089104995
  C        20.7794331081        6.1743453381        2.3400651162
  O        21.2550114678        6.0318224668        1.0742879581
  O        20.5696169104        7.2677191017        2.8468226460
  C        19.2257218914        4.4134714673        2.6823179259
  H        19.4010240533        3.8810819709        1.6781943149
  H        18.5459250485        5.3272886231        2.4893821546
  C        18.5494874685        3.3595429021        3.5617954968
  H        19.1744977691        2.4403724363        3.4447255836
  C        18.6404358243        3.6995860933        5.0738467002
  O        18.7078954550        4.9301481895        5.4068093909
  O        18.8334351999        2.8026555005        5.9344112548
  C        17.0559639986        3.0852348286        3.2304496534
  H        16.8795623086        2.4618969060        2.3154860588
  H        16.5947930881        2.4244584779        4.0197297777
  C        16.2036160520        4.3514980138        3.2491343362
  H        16.8634962903        5.0767617531        3.7774105371
  C        15.9459749279        4.8982024409        1.8783967504
  O        16.2690135845        6.1053051690        1.7375330684
  O        15.3344211409        4.2230949453        1.0165163918
  C        14.8986698101        4.3774338635        3.9813424060
  H        15.1304563613        4.2371749672        5.0738461621
  H        14.4635777772        5.3783350622        4.0227286997
  C        14.2562625867        1.9002097179        3.9013500832
  O        14.1768564557        1.1621011167        2.9456985508
  O        14.5848080078        1.6502399856        5.1596835764
  C        13.8555381494        3.4616895648        3.5195240194
  H        13.8619993583        3.5754637335        2.4158471783
  C        12.3010563081        3.5058680068        3.7252531779
  H        11.9362157476        2.5685228020        3.2434300282
  H        12.0736076567        3.2853598547        4.8128507741
  C        11.6908784076        4.7875871450        3.3863583784
  H        11.9841433501        5.0284706810        2.3158779531
  C        11.8445675770        5.9479764761        4.2741941471
  O        12.1696916084        5.6434661599        5.5411317190
  O        11.6650787957        7.0951184607        3.9488195509
  C        10.0803098461        4.6445714977        3.4217402044
  H         9.8602898054        4.6061136294        4.4388349861
  H         9.6744776486        5.5036516984        2.9706735215
  C         9.5096800138        3.3754628022        2.7543544472
  H         9.7033146758        2.4424712128        3.3693722870
  C         9.9691697511        3.3018914496        1.2526072498
  O         9.7290507413        2.2359803238        0.6099698269
  O        10.4080646278        4.3231322711        0.7246324983
  C         7.9630211689        3.4214174371        2.7433632058
  H         7.5344739422        4.0140752736        1.8995600134
  H         7.7193305787        2.4065527494        2.4801225462
  C         7.2792589889        3.9333735593        4.0186505844
  H         7.6615288423        3.3271405866        4.8968658854
  C         7.3682720515        5.4207573133        4.2679286842
  O         7.0416786486        6.0433376059        3.2021307915
  O         7.6648019652        5.9703770917        5.4391976091
  C         5.7498874394        3.6319258413        3.9703985443
  H         5.3766030124        4.0805082683        3.0460580318
  H         5.3282278476        4.2098682091        4.7450278488
  C         5.3646891585        2.1737340634        4.2390046749
  H         6.1541352125        1.6117110958        3.7299662632
  C         5.5187749136        1.6543055883        5.7425647292
  O         6.0670382363        2.4078409877        6.6611893282
  O         5.0188378504        0.5635662976        6.0191910155
  C         3.9811568533        1.7690299399        3.8041010612
  H         3.9156840189        1.7363825830        2.6579677665
  H         3.8725880537        0.6559463726        4.0709439103
  C         2.8369208167        2.6223717274        4.4217480214
  H         3.0922802742        3.6875364542        4.5003773924
  C         1.6825745346        2.7163269587        3.4041550440
  O         1.9870492114        3.3762775841        2.3458882726
  O         0.4881230039        2.2324124371        3.6238424755
  C         2.3295849295        2.2030122241        5.8175237649
  H         2.0344204365        1.1764529391        5.6740636128
  H         3.2156823906        2.3524931503        6.5298835408
  H         1.5034858440        2.8377696602        6.0702156894
 Cu        19.9020329137        4.2515197384        6.9049377519
 Pb        13.3680520426        4.0204214575        6.3929381408
  O        20.7688621609        6.7503401887       10.7241490000
  H        21.1790136363        5.9141495699       11.0502811383
  H        20.9644257929        7.0342725944       11.6684933196
  O        18.9382796241        4.9654822387        8.6804730194
  H        18.7379032312        4.8689079384        9.6357549615
  H        19.0273609579        5.9555825665        8.6921406326
  O        14.8198716898        2.0304010499        7.5261629503
  H        15.3319237395        2.3994294782        8.2715175901
  H        14.7790671622        0.9710138855        7.6338384328
  O        11.9956802327        5.7669846147        8.0103851578
  H        12.7147255469        5.9185830367        8.6381076027
  H        11.7070251550        6.6923824767        7.6810694492
  O        19.7886844144        6.3498611775        7.0756206187
  H        20.6911635107        6.7368486741        7.0287602367
  H        19.5496661405        6.9041905271        6.2995383651
  O        20.9690726001        2.4333583338        6.9421383670
  H        21.9376590872        2.4890450819        7.1612229417
  H        20.4454534444        1.6326302120        7.1487758217
  O        18.2111910317        0.6040096612        5.1527803673
  H        18.2299478188       -0.4267152549        5.5049300346
  H        17.4140576931        0.5929988733        4.6078099894
  O        14.8065134992        6.1061369036        7.6964450058
  H        15.6241861900        5.9412155820        7.0628257409
  H        14.7063812452        7.0592984915        7.6790979118
  O        11.3253220888        1.4896504377        5.0590102410
  H        11.4247281191        0.5487152559        4.7947361381
  H        10.4717008099        1.6226818803        5.5651730845
  O        23.8338493961        4.9379451054        8.9754452207
  H        24.5404482625        4.5456549002        8.5193443376
  H        24.1743211247        5.7540314694        9.1848027238
  O         9.6013927967        4.5162640351        6.7713222268
  H         8.9851054188        3.7791697982        6.9712353738
  H         8.8509111432        5.1113439311        6.5596649271
  O        11.7320758661        7.7097075436        6.1177376588
  H        11.8021463357        8.5654813611        6.6852837171
  H        10.8774492360        7.6550614325        5.5370964965
  O        16.3928308513        6.0263711437        5.8275165363
  H        17.3693413216        6.0140812993        5.6020910957
  H        15.9505571598        6.8854614902        5.5210986569
  O        12.3509028813       -0.5728969975        7.5992939158
  H        11.6784603418       -1.0112844024        6.9907251792
  H        12.2587997231       -1.1479065497        8.4492722900
  O        19.3587356298        2.4582772197        9.0140458697
  H        19.2274615000        1.4828697813        9.1877787056
  H        19.3911997369        2.9382631268        9.8498760030
  O        20.5668233696        7.8854890913        5.2663680760
  H        21.4010708435        7.8621182719        4.7624826845
  H        20.1871893400        8.6937136400        4.8782366317
  O        13.9840497803        6.9999020026        3.4024255627
  H        14.6821780678        6.9774839338        2.7031898426
  H        13.5999147598        7.8703564644        3.2514326669
  O        12.2313251177        1.5786444971        9.0265590982
  H        12.7886034576        1.7231779807        9.7992814375
  H        11.3201585136        1.5585735759        9.3728454251
  O        14.0928185554        2.4542992254        9.7694239182
  H        14.3566735273        1.8667819192       10.4537168146
  H        14.2512356120        3.2806892324       10.1688042515
  O        16.0996613331        3.8429436841        9.2743490006
  H        17.0628798218        4.0051802714        9.1577979102
  H        15.6637932929        4.7085705510        9.0137566851
  O        14.3693024742        5.5495546833       10.2004774708
  H        13.9898798227        5.0347466165       10.9522507122
  H        14.7696472885        6.2606026627       10.6797638216
  O        21.6303162136        4.0496579619        9.4929176000
  H        22.1424596016        4.8059183139        9.5359706326
  H        22.0056541098        3.4286765952       10.1337465246
     166
 i =       32, time =        9.600, E =     -1042.2640576543
  C        27.7363569026        5.9276908681        6.3900027670
  O        28.1207540238        6.9368813106        7.0926839994
  O        28.2444318408        5.2668527180        5.4505961080
  C        26.3044760334        5.2632290227        6.5476810612
  H        26.3667844468        4.2586198742        6.1364709623
  H        25.9055367090        5.2951048884        7.5677759718
  C        25.2392184120        6.0637258339        5.6310194748
  H        24.1722047508        6.0931733605        6.0052576064
  H        25.4889072637        7.0809219757        5.5608640112
  C        25.2009460931        5.5292951228        4.2480659207
  H        26.2089803822        5.1757627860        3.9621311099
  C        25.0858468586        6.8060825460        3.0844044384
  O        24.5299247531        7.9423713994        3.6140567721
  O        25.4551258784        6.3086971416        1.7971067615
  C        24.1245063168        4.5422972182        3.8727497868
  H        24.1760157681        4.4553925772        2.7749571191
  H        24.3131072615        3.5761646340        4.3519407821
  C        22.7634617157        4.8609765254        4.3414006889
  H        22.6441798379        5.9834016104        4.3682242560
  C        22.5068875432        4.4182900038        5.7023925503
  O        21.6873432406        4.9584839898        6.6316668293
  O        23.2753191872        3.2900881076        6.1845235731
  C        21.7306816674        4.1973499885        3.3884283692
  H        22.1363655555        3.9737266571        2.3701150106
  H        21.3538956514        3.2223104176        3.8176960351
  C        20.5129740364        5.0172263213        3.1959045020
  H        20.2837528802        5.4288309343        4.2092762834
  C        20.7788363687        6.1727021328        2.3432706739
  O        21.2561399927        6.0292246740        1.0730455275
  O        20.5674197135        7.2665748317        2.8457312187
  C        19.2257443279        4.4150597651        2.6835841039
  H        19.4008431219        3.8809558720        1.6770249918
  H        18.5433244837        5.3262553740        2.4946529563
  C        18.5513363934        3.3616672093        3.5624351909
  H        19.1765113526        2.4321692481        3.4417937838
  C        18.6401268735        3.7013565527        5.0750133398
  O        18.7042850069        4.9291798865        5.4052527424
  O        18.8315577573        2.7988696587        5.9333475031
  C        17.0548395421        3.0844343218        3.2286920662
  H        16.8896115808        2.4642700330        2.3204381673
  H        16.5949628539        2.4246394887        4.0202615781
  C        16.2018838339        4.3528243092        3.2478280812
  H        16.8673077422        5.0774611086        3.7768420552
  C        15.9458305579        4.8969221651        1.8784807518
  O        16.2680605244        6.1010509157        1.7374486154
  O        15.3337844202        4.2233262023        1.0139820745
  C        14.8987230655        4.3786466097        3.9804022879
  H        15.1286162552        4.2302914415        5.0738939229
  H        14.4653357772        5.3846004895        4.0237751151
  C        14.2559305560        1.8998293287        3.9006956586
  O        14.1787651579        1.1615582977        2.9448395877
  O        14.5847490832        1.6452434647        5.1590549413
  C        13.8544219895        3.4619636149        3.5213223260
  H        13.8630084841        3.5764059067        2.4172879554
  C        12.3033747952        3.5069030398        3.7255046897
  H        11.9409677763        2.5596485589        3.2399788640
  H        12.0596020622        3.2800180556        4.8097626670
  C        11.6917492161        4.7865514254        3.3856547560
  H        11.9802230532        5.0224018827        2.3245267903
  C        11.8451268665        5.9457940590        4.2730480246
  O        12.1692035041        5.6454620478        5.5404028611
  O        11.6629656740        7.0910838112        3.9468050821
  C        10.0808454064        4.6451711015        3.4226936020
  H         9.8540069812        4.6130051019        4.4405700149
  H         9.6727081331        5.5134886175        2.9674263687
  C         9.5121778723        3.3762675029        2.7549475830
  H         9.7004877166        2.4416546909        3.3739430744
  C         9.9705824053        3.3043280691        1.2527910886
  O         9.7286154007        2.2395320376        0.6092698441
  O        10.4084506020        4.3233916889        0.7236996288
  C         7.9638114673        3.4208993604        2.7423755754
  H         7.5403843746        4.0099250376        1.9016570267
  H         7.7148391393        2.4053728821        2.4858820039
  C         7.2805489845        3.9364019763        4.0223769802
  H         7.6564469082        3.3217142284        4.9025697415
  C         7.3685932925        5.4145313976        4.2668878833
  O         7.0401937801        6.0418176246        3.2016827587
  O         7.6649801157        5.9736135554        5.4387214207
  C         5.7489567038        3.6334163653        3.9679311140
  H         5.3781090796        4.0840995724        3.0470412761
  H         5.3221863509        4.2136455411        4.7443728171
  C         5.3638324794        2.1771626144        4.2390620049
  H         6.1632880501        1.6177210931        3.7254692987
  C         5.5188568966        1.6505988524        5.7412348646
  O         6.0668026415        2.4095799103        6.6608307218
  O         5.0192389012        0.5641106990        6.0206147117
  C         3.9817347776        1.7638124745        3.8009956964
  H         3.9133456175        1.7292044131        2.6595507688
  H         3.8686418797        0.6617133807        4.0717119576
  C         2.8348142699        2.6190629396        4.4195103797
  H         3.0947611704        3.6850268888        4.4994438873
  C         1.6854229095        2.7190997502        3.4009689170
  O         1.9848131352        3.3777414272        2.3434598563
  O         0.4868954622        2.2394293481        3.6228960939
  C         2.3298764409        2.2060737003        5.8190040951
  H         2.0407743022        1.1786310229        5.6754092549
  H         3.2157273522        2.3628745271        6.5289408410
  H         1.5056468926        2.8311506238        6.0711830763
 Cu        19.9022998764        4.2514531804        6.9058156752
 Pb        13.3681263268        4.0202140071        6.3927490198
  O        20.7701121852        6.7538615871       10.7231123851
  H        21.1677740741        5.9208677672       11.0536181516
  H        20.9683892284        7.0259925733       11.6683261592
  O        18.9376960672        4.9652567025        8.6829924289
  H        18.7533458970        4.8727493753        9.6333157917
  H        19.0309939481        5.9486401719        8.6908333689
  O        14.8208502075        2.0289206595        7.5272420977
  H        15.3243100366        2.3945083069        8.2751336487
  H        14.7897220427        0.9715111681        7.6220304707
  O        11.9955104175        5.7724864086        8.0114791644
  H        12.7220793884        5.9106157994        8.6413391323
  H        11.7287769871        6.7074203099        7.6725605250
  O        19.7861437165        6.3481962965        7.0776374846
  H        20.6939653030        6.7371200533        7.0297284999
  H        19.5548590117        6.9096409511        6.2903406840
  O        20.9711753074        2.4312092305        6.9391364587
  H        21.9362639358        2.4930369896        7.1489575236
  H        20.4483236930        1.6301493564        7.1514231202
  O        18.2102802903        0.6026471827        5.1533759432
  H        18.2385531101       -0.4422390974        5.4857903988
  H        17.4197827035        0.5953585388        4.6154342382
  O        14.8068445241        6.1009670125        7.6963923985
  H        15.6182298211        5.9319126876        7.0520418415
  H        14.7053393068        7.0570349051        7.6750833106
  O        11.3244803369        1.5021960425        5.0588757048
  H        11.4196678196        0.5533998750        4.8034164257
  H        10.4638387361        1.6361677828        5.5594164414
  O        23.8370285017        4.9363931464        8.9770525728
  H        24.5199884995        4.5662874284        8.5185454246
  H        24.1765610591        5.7315516590        9.1792052998
  O         9.6018731876        4.5187277377        6.7723054846
  H         8.9751673913        3.7798851689        6.9663854381
  H         8.8347210073        5.1013363319        6.5437206650
  O        11.7338662634        7.7130605595        6.1228144330
  H        11.7884756448        8.5828818365        6.6752674498
  H        10.8776786059        7.6416809395        5.5403927646
  O        16.3928629206        6.0305457595        5.8271538467
  H        17.3673909277        6.0178827307        5.6098124811
  H        15.9525834757        6.8879022496        5.5206998927
  O        12.3532679570       -0.5801173642        7.6007945429
  H        11.6779366126       -0.9966612791        6.9863999800
  H        12.2651480169       -1.1493546056        8.4465603897
  O        19.3580476865        2.4589113798        9.0144515888
  H        19.2304485022        1.4899975438        9.1920247625
  H        19.3975176887        2.9308530823        9.8562320141
  O        20.5663466009        7.8852141705        5.2664363069
  H        21.3956948112        7.8653510768        4.7565580651
  H        20.1846418016        8.6894973698        4.8737079547
  O        13.9857708510        7.0012669894        3.4012166716
  H        14.6839966880        6.9833687222        2.7046569865
  H        13.5894762651        7.8703470819        3.2500639605
  O        12.2292085145        1.5839647133        9.0257644931
  H        12.7764460425        1.7263209487        9.8092983077
  H        11.3163612901        1.5724642657        9.3636330027
  O        14.0917230924        2.4511094325        9.7737461904
  H        14.3598948877        1.8646458837       10.4644671128
  H        14.2589767046        3.2780549183       10.1741808644
  O        16.0998953765        3.8415993670        9.2735277512
  H        17.0601599969        4.0000246971        9.1426781443
  H        15.6702713211        4.7102727983        9.0184902375
  O        14.3700240138        5.5495919475       10.2006501230
  H        14.0000450941        5.0207030577       10.9467261786
  H        14.7677134877        6.2566638391       10.6910509927
  O        21.6279886341        4.0484115432        9.4938346350
  H        22.1503597678        4.8064843107        9.5314211151
  H        22.0098671358        3.4309369937       10.1346487800
     166
 i =       33, time =        9.900, E =     -1042.2726889896
  C        27.7355586100        5.9271885970        6.3905884981
  O        28.1213576437        6.9384960714        7.0923436131
  O        28.2449352150        5.2660329091        5.4506402170
  C        26.3049771470        5.2629037192        6.5512190951
  H        26.3685938546        4.2532996053        6.1340982764
  H        25.9052779119        5.2903470943        7.5654016625
  C        25.2380202145        6.0633774057        5.6339024118
  H        24.1828953146        6.0877664649        6.0071809697
  H        25.4909822950        7.0677748336        5.5599052936
  C        25.2013038750        5.5331879854        4.2460517516
  H        26.1966060605        5.1729565407        3.9690088667
  C        25.0872236541        6.8024163801        3.0893716270
  O        24.5270857487        7.9463165446        3.6179320916
  O        25.4557784480        6.3010883987        1.7917966028
  C        24.1267841216        4.5385932073        3.8714041018
  H        24.1709524904        4.4586418700        2.7814130780
  H        24.3071963628        3.5857922146        4.3483993113
  C        22.7645049850        4.8623261692        4.3402247879
  H        22.6464860515        5.9677145617        4.3660777246
  C        22.5075049704        4.4179977312        5.7008561453
  O        21.6851877522        4.9643603730        6.6354451325
  O        23.2802606562        3.2862337104        6.1858333936
  C        21.7275288041        4.1972155239        3.3873503344
  H        22.1423887991        3.9740834000        2.3780728220
  H        21.3572634777        3.2164213565        3.8286925277
  C        20.5125570679        5.0142208898        3.1942418963
  H        20.2916313923        5.4352303599        4.2094726799
  C        20.7781695108        6.1706477345        2.3462595550
  O        21.2568345241        6.0267638483        1.0718995573
  O        20.5657908713        7.2650887980        2.8443478775
  C        19.2252052530        4.4168348342        2.6846778233
  H        19.3981715910        3.8821336815        1.6763683634
  H        18.5412747942        5.3240303039        2.4990564671
  C        18.5535795553        3.3643561585        3.5623176402
  H        19.1776385786        2.4233359093        3.4401345723
  C        18.6403970203        3.7029479422        5.0756641665
  O        18.7003440638        4.9284394871        5.4032600356
  O        18.8296451242        2.7949791498        5.9315681534
  C        17.0535406438        3.0837163500        3.2267569611
  H        16.8988768363        2.4680260272        2.3258716236
  H        16.5949774227        2.4240330633        4.0212087663
  C        16.2000171542        4.3537776202        3.2464693720
  H        16.8702906572        5.0784039694        3.7726931447
  C        15.9456669107        4.8955296801        1.8790853168
  O        16.2676305823        6.0969853423        1.7376336108
  O        15.3327720232        4.2232973805        1.0113305987
  C        14.8992058435        4.3800881136        3.9798852376
  H        15.1269785115        4.2270239934        5.0742031677
  H        14.4656685626        5.3907067417        4.0257294837
  C        14.2555670768        1.8982616378        3.9002657348
  O        14.1804148425        1.1612741627        2.9439543103
  O        14.5844229191        1.6395179475        5.1587266771
  C        13.8533809825        3.4617157858        3.5228082982
  H        13.8656468401        3.5773544185        2.4208862950
  C        12.3059788214        3.5078681967        3.7257083782
  H        11.9468366131        2.5553483112        3.2349918515
  H        12.0462689551        3.2728848299        4.8080436988
  C        11.6923689748        4.7856625980        3.3842527149
  H        11.9747726320        5.0176172151        2.3291876985
  C        11.8450308829        5.9430774609        4.2717223294
  O        12.1692122332        5.6474085011        5.5398300872
  O        11.6607768146        7.0869631551        3.9454288959
  C        10.0810746073        4.6464363831        3.4236155594
  H         9.8475658392        4.6208741741        4.4449381751
  H         9.6730665239        5.5228591958        2.9654097100
  C         9.5145841201        3.3777248690        2.7556821916
  H         9.6988214495        2.4420035617        3.3775117498
  C         9.9717167256        3.3070521157        1.2529874387
  O         9.7285801668        2.2432696275        0.6089581118
  O        10.4086114414        4.3234908364        0.7229769298
  C         7.9648256397        3.4197851646        2.7419211404
  H         7.5466909836        4.0046940099        1.9033408723
  H         7.7131541600        2.4019430346        2.4906471561
  C         7.2819524303        3.9394071044        4.0251541650
  H         7.6553591966        3.3184861888        4.9095622760
  C         7.3692354918        5.4083734717        4.2657617299
  O         7.0390826000        6.0398109521        3.2016904257
  O         7.6652506873        5.9768377651        5.4377781154
  C         5.7479202102        3.6356012216        3.9652523204
  H         5.3776797100        4.0864315406        3.0478781926
  H         5.3143856527        4.2172921638        4.7463218963
  C         5.3632106222        2.1806296944        4.2387371523
  H         6.1708462270        1.6225419755        3.7196468725
  C         5.5185149988        1.6468667959        5.7395901547
  O         6.0658883851        2.4115315692        6.6610227276
  O         5.0192689396        0.5644661877        6.0211604562
  C         3.9824201261        1.7584240249        3.7979566089
  H         3.9143621754        1.7248741665        2.6619217842
  H         3.8656874512        0.6648371529        4.0746941966
  C         2.8329791294        2.6159910436        4.4174172468
  H         3.0981038894        3.6804445247        4.4985991587
  C         1.6884504484        2.7211797660        3.3974628961
  O         1.9836115660        3.3789241191        2.3402386500
  O         0.4860429923        2.2459199153        3.6222437525
  C         2.3305053145        2.2097186302        5.8203780838
  H         2.0459802713        1.1841710759        5.6778077721
  H         3.2145477600        2.3725399889        6.5288087154
  H         1.5089932897        2.8248051615        6.0718546366
 Cu        19.9025902126        4.2515472597        6.9064747164
 Pb        13.3681628276        4.0201430410        6.3926011379
  O        20.7706659717        6.7569900161       10.7219113898
  H        21.1588015754        5.9263077591       11.0534893133
  H        20.9731876822        7.0181561536       11.6694520524
  O        18.9361646749        4.9647257742        8.6857112001
  H        18.7683383434        4.8725744634        9.6343890101
  H        19.0347177023        5.9414484759        8.6905919487
  O        14.8216913666        2.0279584946        7.5278055059
  H        15.3168951519        2.3893937635        8.2800695836
  H        14.7999179054        0.9733078447        7.6106205821
  O        11.9953873230        5.7778023573        8.0136851554
  H        12.7299570589        5.9061664045        8.6455774564
  H        11.7506239366        6.7215097388        7.6651679878
  O        19.7834802408        6.3462417243        7.0792724439
  H        20.6962711381        6.7388833642        7.0332733638
  H        19.5603066325        6.9162961416        6.2813053902
  O        20.9730007253        2.4286698643        6.9362790011
  H        21.9357540358        2.4980603586        7.1377157564
  H        20.4503211657        1.6263682615        7.1523911052
  O        18.2096065342        0.6008563135        5.1534441982
  H        18.2455811091       -0.4581070233        5.4632750819
  H        17.4226801696        0.5984061748        4.6237712359
  O        14.8064703981        6.0953101722        7.6964452024
  H        15.6132036994        5.9235151191        7.0450898916
  H        14.7028439284        7.0543117302        7.6711553198
  O        11.3232862684        1.5151231207        5.0586192677
  H        11.4141840925        0.5585359293        4.8102058523
  H        10.4569727987        1.6502826979        5.5517395229
  O        23.8395078841        4.9350114561        8.9791457305
  H        24.5034641351        4.5871170558        8.5149494397
  H        24.1794590051        5.7104391333        9.1753599026
  O         9.6028127444        4.5211490765        6.7733095090
  H         8.9662061691        3.7798838771        6.9599508366
  H         8.8204855336        5.0908976796        6.5276982429
  O        11.7352741771        7.7161327993        6.1278479121
  H        11.7771957435        8.5981407221        6.6606132837
  H        10.8799130413        7.6281030678        5.5437961287
  O        16.3933641228        6.0347367334        5.8267297080
  H        17.3651897104        6.0202669530        5.6168047790
  H        15.9563823837        6.8922848953        5.5184454408
  O        12.3558559633       -0.5878926046        7.6022470969
  H        11.6777816139       -0.9806133788        6.9839289897
  H        12.2711739288       -1.1508344255        8.4409437811
  O        19.3573834448        2.4595761110        9.0148144669
  H        19.2333249017        1.4971359900        9.1998393617
  H        19.4041033880        2.9234274295        9.8646726221
  O        20.5657245995        7.8844824896        5.2666526320
  H        21.3910068726        7.8690837825        4.7490682454
  H        20.1818982730        8.6872638773        4.8688235742
  O        13.9877177142        7.0028040897        3.4002950145
  H        14.6844155723        6.9912192769        2.7064165763
  H        13.5765287555        7.8663546699        3.2499850301
  O        12.2266755470        1.5894310683        9.0243122315
  H        12.7645842463        1.7285259761        9.8179987683
  H        11.3091504725        1.5848260375        9.3540496674
  O        14.0911187062        2.4474270148        9.7779658275
  H        14.3646355551        1.8639157304       10.4736400142
  H        14.2655251016        3.2749444972       10.1799675744
  O        16.1001730846        3.8408919942        9.2725591151
  H        17.0587300882        3.9991095095        9.1315278618
  H        15.6733478837        4.7123262377        9.0220707759
  O        14.3701021699        5.5495835676       10.2012586735
  H        14.0124521227        5.0062317857       10.9419238455
  H        14.7663984350        6.2532772222       10.7017992831
  O        21.6248060218        4.0477587784        9.4947166290
  H        22.1611750077        4.8113182537        9.5257624475
  H        22.0156687710        3.4327580878       10.1319244630
     166
 i =       34, time =       10.200, E =     -1042.2817316703
  C        27.7345591859        5.9273089339        6.3920300551
  O        28.1216990176        6.9402971536        7.0919020451
  O        28.2453866449        5.2648837171        5.4504324888
  C        26.3056132003        5.2618517033        6.5552304399
  H        26.3690332813        4.2478154340        6.1311970143
  H        25.9011188254        5.2836244801        7.5638414204
  C        25.2371424802        6.0624375647        5.6375312846
  H        24.1923834117        6.0805627615        6.0090122837
  H        25.4929892846        7.0547044817        5.5580950148
  C        25.2016775277        5.5373160446        4.2442963220
  H        26.1877731294        5.1685098807        3.9752098805
  C        25.0888000183        6.7985202902        3.0943619931
  O        24.5244335669        7.9500754225        3.6213974701
  O        25.4570092449        6.2931386004        1.7863307866
  C        24.1293226399        4.5349491658        3.8698515536
  H        24.1660516381        4.4610122356        2.7879335187
  H        24.3021241167        3.5925397817        4.3441503657
  C        22.7657330231        4.8637715078        4.3390542204
  H        22.6495712940        5.9520632260        4.3640540606
  C        22.5080000023        4.4177905799        5.7003029300
  O        21.6835378094        4.9697987386        6.6394548337
  O        23.2852026959        3.2826229823        6.1879709447
  C        21.7240405889        4.1968333727        3.3865119056
  H        22.1481757235        3.9766332423        2.3875900478
  H        21.3625570418        3.2143700587        3.8385374013
  C        20.5122522099        5.0109553463        3.1928663298
  H        20.2967146622        5.4408675171        4.2090746467
  C        20.7782295435        6.1684174631        2.3497025629
  O        21.2581976344        6.0236689979        1.0704846145
  O        20.5641301731        7.2634536560        2.8425667009
  C        19.2252966721        4.4187147144        2.6858670361
  H        19.3940429273        3.8848847844        1.6795166493
  H        18.5422392926        5.3177899269        2.5027485567
  C        18.5561647260        3.3672732048        3.5621677029
  H        19.1783880185        2.4148610927        3.4394224539
  C        18.6410761252        3.7040383264        5.0756119745
  O        18.6964527934        4.9277885892        5.4015135510
  O        18.8279947324        2.7912675481        5.9302326742
  C        17.0530872644        3.0828854048        3.2254315600
  H        16.9064097606        2.4725577676        2.3310185536
  H        16.5963123199        2.4267366211        4.0230824596
  C        16.1987228894        4.3539137177        3.2456044350
  H        16.8733348573        5.0780982886        3.7686443518
  C        15.9461840809        4.8940746245        1.8787702377
  O        16.2671980707        6.0927123583        1.7376365552
  O        15.3318103956        4.2228454630        1.0076705061
  C        14.8994702706        4.3811302048        3.9795106086
  H        15.1246923835        4.2241452775        5.0749309271
  H        14.4673924426        5.3967091705        4.0276826061
  C        14.2548444055        1.8967429243        3.9003721476
  O        14.1820095343        1.1613575949        2.9417986133
  O        14.5837526193        1.6339313482        5.1575591552
  C        13.8527433239        3.4622785366        3.5246560627
  H        13.8665167867        3.5789904698        2.4255061332
  C        12.3083769628        3.5088952415        3.7265545855
  H        11.9530097947        2.5514245341        3.2314636892
  H        12.0357397814        3.2685178403        4.8055620322
  C        11.6926152884        4.7850094695        3.3827154793
  H        11.9682822346        5.0113029677        2.3373404131
  C        11.8457010437        5.9399235014        4.2709050525
  O        12.1694313250        5.6488539046        5.5387181169
  O        11.6586405185        7.0831739121        3.9438915284
  C        10.0812810857        4.6478545453        3.4243849475
  H         9.8406597065        4.6275150713        4.4527505219
  H         9.6720347794        5.5316254490        2.9610160474
  C         9.5167540940        3.3797545232        2.7559969631
  H         9.6961675308        2.4418900911        3.3793955945
  C         9.9725746580        3.3101432971        1.2532446374
  O         9.7286041811        2.2473462404        0.6090224571
  O        10.4085897887        4.3241595781        0.7218365500
  C         7.9659164017        3.4183584371        2.7415298077
  H         7.5551487896        4.0004752359        1.9068704504
  H         7.7099539380        2.3991375358        2.4932965879
  C         7.2832470712        3.9422679386        4.0278228916
  H         7.6522231849        3.3145865908        4.9133326744
  C         7.3699502146        5.4020080259        4.2652141753
  O         7.0382402020        6.0376180764        3.2013222836
  O         7.6648024210        5.9796115538        5.4364734732
  C         5.7471329277        3.6379596593        3.9629255084
  H         5.3781046587        4.0882659211        3.0438881579
  H         5.3045543678        4.2233273448        4.7502419885
  C         5.3614454618        2.1846703570        4.2384502659
  H         6.1761433346        1.6270186922        3.7135864781
  C         5.5185459346        1.6434500506        5.7376767005
  O         6.0649923904        2.4136071803        6.6609898414
  O         5.0194535119        0.5648459495        6.0217860262
  C         3.9835105720        1.7529200049        3.7946304593
  H         3.9143445498        1.7212978632        2.6659078013
  H         3.8653666070        0.6685635307        4.0765880683
  C         2.8308459625        2.6123750057        4.4153246260
  H         3.1015582760        3.6784290212        4.4994387353
  C         1.6911061266        2.7232583696        3.3936423188
  O         1.9824150671        3.3802679817        2.3375564965
  O         0.4851852689        2.2529013290        3.6216518818
  C         2.3315337127        2.2129417813        5.8211902339
  H         2.0516582732        1.1896284627        5.6827899836
  H         3.2111124789        2.3792084100        6.5281933198
  H         1.5135428988        2.8192539290        6.0719594548
 Cu        19.9027681604        4.2514093331        6.9068176616
 Pb        13.3681072174        4.0199813107        6.3924309585
  O        20.7711292113        6.7605389344       10.7212101412
  H        21.1518621645        5.9316384957       11.0522635002
  H        20.9781688049        7.0088449169       11.6684566177
  O        18.9343917070        4.9637949278        8.6880105992
  H        18.7860270804        4.8712078585        9.6361975114
  H        19.0378035144        5.9342153471        8.6891505701
  O        14.8215303140        2.0272755750        7.5290821280
  H        15.3092925854        2.3849793791        8.2831189397
  H        14.8100591755        0.9736346678        7.6020842102
  O        11.9956382550        5.7835965565        8.0154289490
  H        12.7356834673        5.9030777880        8.6468650051
  H        11.7739123684        6.7381212349        7.6565150703
  O        19.7806518440        6.3441157854        7.0810227836
  H        20.6987263487        6.7378755840        7.0369982655
  H        19.5637789416        6.9241609254        6.2731575009
  O        20.9748482398        2.4260865397        6.9338148877
  H        21.9367249394        2.5047548361        7.1265573016
  H        20.4513358405        1.6245347198        7.1524937927
  O        18.2082586399        0.5989902850        5.1530174900
  H        18.2517320297       -0.4729269082        5.4403830894
  H        17.4255365933        0.6026481621        4.6306177544
  O        14.8057460703        6.0896864128        7.6969884676
  H        15.6062797135        5.9158352247        7.0414869388
  H        14.6985704243        7.0512020001        7.6661851606
  O        11.3217627720        1.5288509525        5.0587115225
  H        11.4115392964        0.5628602901        4.8162892963
  H        10.4540489637        1.6633678890        5.5444875958
  O        23.8420066363        4.9337095818        8.9810573945
  H        24.4898846795        4.6048748511        8.5074619619
  H        24.1842568417        5.6969200327        9.1712007350
  O         9.6033350881        4.5234477350        6.7739344228
  H         8.9572322766        3.7787086595        6.9553093931
  H         8.8067299387        5.0809011867        6.5108519095
  O        11.7361215319        7.7194834817        6.1332916431
  H        11.7675702166        8.6157063605        6.6477118986
  H        10.8852675704        7.6139689519        5.5496770593
  O        16.3933957359        6.0383669334        5.8264931991
  H        17.3636350629        6.0212413608        5.6213461626
  H        15.9610214041        6.8964645334        5.5181999086
  O        12.3577042312       -0.5962799934        7.6035665460
  H        11.6793278503       -0.9641575133        6.9819863615
  H        12.2794787796       -1.1505895027        8.4359387385
  O        19.3568173550        2.4600989621        9.0151960868
  H        19.2351700341        1.5027813221        9.2071181307
  H        19.4098418792        2.9174449118        9.8729999057
  O        20.5648125740        7.8832115652        5.2670101925
  H        21.3873554730        7.8707566792        4.7415370180
  H        20.1808386145        8.6848843354        4.8633136597
  O        13.9893663348        7.0051257896        3.3990052255
  H        14.6859530632        6.9975149449        2.7080779053
  H        13.5653093361        7.8607544240        3.2516095683
  O        12.2238701689        1.5944958959        9.0226204747
  H        12.7526641909        1.7286788685        9.8287523219
  H        11.3029125301        1.5986180926        9.3453581230
  O        14.0912126865        2.4437736190        9.7816078731
  H        14.3694604296        1.8626651795       10.4849067700
  H        14.2711840170        3.2714234083       10.1857643357
  O        16.1004679476        3.8400673782        9.2715618239
  H        17.0574036778        3.9981679379        9.1198163654
  H        15.6761600391        4.7149725780        9.0262549741
  O        14.3692480128        5.5497919528       10.2015992872
  H        14.0233673785        4.9922710159       10.9375638456
  H        14.7674067852        6.2528231660       10.7107947046
  O        21.6220868613        4.0467454442        9.4954128530
  H        22.1749103394        4.8163409838        9.5218171472
  H        22.0227566726        3.4357864669       10.1288849087
     166
 i =       35, time =       10.500, E =     -1042.2925349587
  C        27.7334296322        5.9271924555        6.3940624104
  O        28.1223519511        6.9423228945        7.0916136634
  O        28.2457177703        5.2633185011        5.4504719464
  C        26.3062439817        5.2611272004        6.5596723169
  H        26.3671804407        4.2442793453        6.1273834160
  H        25.8971565907        5.2782178210        7.5636875164
  C        25.2357460445        6.0611726060        5.6418089997
  H        24.2002766651        6.0708255652        6.0123631854
  H        25.4948751675        7.0431987955        5.5600445519
  C        25.2018466285        5.5417349806        4.2422412647
  H        26.1812369510        5.1640288001        3.9840017026
  C        25.0907474966        6.7945040214        3.0995530216
  O        24.5217750513        7.9532239814        3.6247467161
  O        25.4584003518        6.2851514335        1.7812547860
  C        24.1320189587        4.5324976863        3.8690113583
  H        24.1631457084        4.4657207234        2.7928385480
  H        24.2979250088        3.5988511771        4.3413616212
  C        22.7665906314        4.8649723442        4.3377336895
  H        22.6535295049        5.9368525216        4.3624957596
  C        22.5085675785        4.4172426100        5.7004611809
  O        21.6822290623        4.9744202281        6.6432904879
  O        23.2900350558        3.2789073959        6.1895443733
  C        21.7205233499        4.1968393277        3.3862114835
  H        22.1542464236        3.9769173284        2.3954786940
  H        21.3684932395        3.2108189773        3.8456460759
  C        20.5114489720        5.0084406266        3.1919118638
  H        20.3013001767        5.4479760232        4.2063155048
  C        20.7784454432        6.1664230820        2.3526667969
  O        21.2593325919        6.0203069902        1.0690487292
  O        20.5618729866        7.2619070389        2.8409165285
  C        19.2251490934        4.4206831015        2.6863639256
  H        19.3906488392        3.8879612679        1.6835794199
  H        18.5431103806        5.3101270896        2.5069179069
  C        18.5587783332        3.3703005360        3.5622952425
  H        19.1800770867        2.4072866585        3.4374600079
  C        18.6419945556        3.7042487267        5.0754329197
  O        18.6926770661        4.9271908619        5.4003261360
  O        18.8265602030        2.7875860740        5.9284639652
  C        17.0526176439        3.0815858647        3.2247579571
  H        16.9149144951        2.4784799579        2.3391750344
  H        16.5972996432        2.4289625163        4.0247330128
  C        16.1975698958        4.3538680089        3.2444906941
  H        16.8744435613        5.0756890025        3.7660087377
  C        15.9468903018        4.8925075922        1.8789739118
  O        16.2666604614        6.0879782856        1.7373869460
  O        15.3311276113        4.2220890746        1.0042856067
  C        14.8999351135        4.3824487964        3.9784792609
  H        15.1257403742        4.2193269636        5.0743658102
  H        14.4682496250        5.4009458857        4.0257809475
  C        14.2541961963        1.8954008427        3.9006113851
  O        14.1832064917        1.1610166470        2.9395924195
  O        14.5825779966        1.6289036528        5.1564829758
  C        13.8518108352        3.4625605633        3.5264066065
  H        13.8689964189        3.5806503569        2.4305135066
  C        12.3111411225        3.5092835131        3.7277131377
  H        11.9584359320        2.5473538671        3.2283385000
  H        12.0254322104        3.2647518331        4.7989447724
  C        11.6929445902        4.7834458088        3.3814163142
  H        11.9624119105        5.0020654884        2.3438456972
  C        11.8466651088        5.9373636637        4.2707787152
  O        12.1695406483        5.6498029947        5.5372630149
  O        11.6569305296        7.0792102558        3.9420615139
  C        10.0815291660        4.6496260487        3.4249567278
  H         9.8330123456        4.6368950885        4.4616512710
  H         9.6706363064        5.5433778838        2.9546774133
  C         9.5176866973        3.3814135084        2.7562074962
  H         9.6929903395        2.4420085466        3.3796956838
  C         9.9729894987        3.3121553632        1.2544454667
  O         9.7291755982        2.2518595240        0.6091665559
  O        10.4085049005        4.3245426842        0.7205314707
  C         7.9669562013        3.4173065280        2.7409035436
  H         7.5615416302        3.9958522051        1.9095827811
  H         7.7051066800        2.3977991194        2.4964672221
  C         7.2844296162        3.9441208005        4.0307923275
  H         7.6481741882        3.3121038153        4.9155388901
  C         7.3715743537        5.3959088106        4.2650693163
  O         7.0370529059        6.0350499453        3.2008211587
  O         7.6640078364        5.9825718022        5.4350718969
  C         5.7466028717        3.6401645781        3.9601110719
  H         5.3777125539        4.0892795261        3.0393907336
  H         5.2927225418        4.2286332099        4.7542797381
  C         5.3599781498        2.1886929048        4.2384721392
  H         6.1795544594        1.6297964890        3.7099055476
  C         5.5185040352        1.6402990467        5.7358022829
  O         6.0647394812        2.4160359151        6.6610450011
  O         5.0196869942        0.5651163215        6.0221949627
  C         3.9839650311        1.7469661466        3.7911279668
  H         3.9128932210        1.7197406924        2.6726456070
  H         3.8639569438        0.6704610414        4.0774907700
  C         2.8291057494        2.6079786349        4.4136077005
  H         3.1046905800        3.6771113268        4.5001566435
  C         1.6937096068        2.7248226758        3.3903973413
  O         1.9808020392        3.3816369287        2.3345195944
  O         0.4846106604        2.2594201534        3.6203925601
  C         2.3330623747        2.2163094217        5.8212905360
  H         2.0577157517        1.1932089981        5.6878868730
  H         3.2059963438        2.3877478108        6.5294586749
  H         1.5174737127        2.8147533983        6.0724653027
 Cu        19.9026662900        4.2517442904        6.9070029873
 Pb        13.3682334681        4.0198541265        6.3923050910
  O        20.7717348290        6.7643452153       10.7201414068
  H        21.1447236254        5.9379218025       11.0528884765
  H        20.9830921057        6.9988588945       11.6670334616
  O        18.9319091628        4.9624648843        8.6900822290
  H        18.8013421098        4.8701978341        9.6384365988
  H        19.0417168549        5.9289200969        8.6858458701
  O        14.8221469197        2.0262240214        7.5301185501
  H        15.3044104281        2.3824350430        8.2880481831
  H        14.8193722813        0.9752021479        7.5948473516
  O        11.9962157459        5.7896492263        8.0167258352
  H        12.7411114285        5.9000332292        8.6472584859
  H        11.7967576219        6.7542107507        7.6461368418
  O        19.7776304632        6.3421315758        7.0827754858
  H        20.7008136958        6.7374250624        7.0429963342
  H        19.5675768014        6.9296481640        6.2626674729
  O        20.9770215789        2.4238352421        6.9317351516
  H        21.9387104158        2.5107763371        7.1137237930
  H        20.4543235471        1.6231637270        7.1508690426
  O        18.2069441663        0.5968583037        5.1525547533
  H        18.2590267210       -0.4889572828        5.4166621631
  H        17.4272344480        0.6075410797        4.6366111480
  O        14.8056815878        6.0845747673        7.6974378814
  H        15.5998168224        5.9064307184        7.0388306784
  H        14.6922897671        7.0485911823        7.6627754868
  O        11.3198088479        1.5426920286        5.0586181470
  H        11.4076865823        0.5696342183        4.8225394890
  H        10.4523092075        1.6744098518        5.5353551255
  O        23.8438885191        4.9320338581        8.9834091104
  H        24.4784048020        4.6173165304        8.4964405913
  H        24.1916646907        5.6892277181        9.1716485188
  O         9.6039090246        4.5266556648        6.7751252296
  H         8.9471021119        3.7773133102        6.9502016095
  H         8.7920562557        5.0724340697        6.4932142527
  O        11.7372895522        7.7232377893        6.1387413737
  H        11.7544564529        8.6347719463        6.6332202764
  H        10.8919446551        7.5984446188        5.5570343287
  O        16.3934093256        6.0419712018        5.8262020164
  H        17.3612968851        6.0252283765        5.6262006015
  H        15.9681766689        6.9018407908        5.5175392238
  O        12.3597053199       -0.6047248820        7.6051841764
  H        11.6814985842       -0.9454688336        6.9809440635
  H        12.2868317255       -1.1491540836        8.4306001336
  O        19.3566126377        2.4606619268        9.0155640255
  H        19.2381352913        1.5086278469        9.2140711506
  H        19.4173269348        2.9134189594        9.8791087921
  O        20.5644103740        7.8812928667        5.2675343704
  H        21.3827696055        7.8715946853        4.7322900136
  H        20.1800381789        8.6857035124        4.8583466294
  O        13.9918244686        7.0073769227        3.3973469887
  H        14.6875958144        7.0042028123        2.7094383043
  H        13.5528923823        7.8528449490        3.2519365406
  O        12.2207661932        1.5992893550        9.0208872642
  H        12.7407640647        1.7276305456        9.8379565602
  H        11.2950677699        1.6132894027        9.3365108176
  O        14.0908749856        2.4398193986        9.7859380197
  H        14.3735629093        1.8587690369       10.4974305993
  H        14.2763127217        3.2693556990       10.1903874271
  O        16.1004682851        3.8397136114        9.2705918954
  H        17.0556052072        3.9966580067        9.1117457265
  H        15.6803837022        4.7165621838        9.0309150747
  O        14.3682665718        5.5504699685       10.2015536937
  H        14.0348231645        4.9789120771       10.9313197915
  H        14.7677204025        6.2526215690       10.7188764184
  O        21.6189346311        4.0455843078        9.4963416546
  H        22.1878050507        4.8203310356        9.5145578918
  H        22.0318672169        3.4383625463       10.1267060034
     166
 i =       36, time =       10.800, E =     -1042.3076839377
  C        27.7325887873        5.9275609068        6.3964860877
  O        28.1225139864        6.9444973720        7.0907981774
  O        28.2462574307        5.2613584454        5.4510008397
  C        26.3068700719        5.2598214010        6.5638689335
  H        26.3655391625        4.2397344264        6.1233697477
  H        25.8926998613        5.2727671541        7.5636825227
  C        25.2348092256        6.0606076740        5.6462050640
  H        24.2082661896        6.0600514674        6.0160339819
  H        25.4968976582        7.0340752832        5.5631507491
  C        25.2021866002        5.5461654550        4.2397899219
  H        26.1737982945        5.1570777544        3.9921652834
  C        25.0926048044        6.7904605982        3.1057537833
  O        24.5198674420        7.9559793085        3.6280320138
  O        25.4597035352        6.2771302203        1.7763752925
  C        24.1350074247        4.5300445910        3.8688014202
  H        24.1600756049        4.4684131757        2.7953192700
  H        24.2931361577        3.6051614120        4.3392168316
  C        22.7669640660        4.8658174336        4.3366556164
  H        22.6575762540        5.9214755402        4.3614147703
  C        22.5096491501        4.4162910839        5.7001745977
  O        21.6805956521        4.9783278313        6.6469946890
  O        23.2952708840        3.2757080287        6.1906732701
  C        21.7171346506        4.1962880858        3.3849403411
  H        22.1604791319        3.9771501480        2.4036743004
  H        21.3745505209        3.2091813914        3.8508372229
  C        20.5108712735        5.0056072017        3.1909727368
  H        20.3055622703        5.4521661874        4.2023936080
  C        20.7781443153        6.1646242233        2.3552521169
  O        21.2607231033        6.0170608445        1.0684900223
  O        20.5590751361        7.2604275457        2.8390433891
  C        19.2248587847        4.4217612354        2.6873883198
  H        19.3872264304        3.8946652587        1.6877135145
  H        18.5455482280        5.3018811819        2.5128995904
  C        18.5606252277        3.3733014767        3.5612929535
  H        19.1784059697        2.4011411979        3.4384392301
  C        18.6431547036        3.7041513123        5.0749360409
  O        18.6888817917        4.9263684036        5.3983353604
  O        18.8250266731        2.7833541958        5.9265224604
  C        17.0517662196        3.0804429923        3.2251701513
  H        16.9216620267        2.4852848017        2.3457066804
  H        16.5985597936        2.4331937430        4.0255953817
  C        16.1968542702        4.3537689051        3.2440561868
  H        16.8743719513        5.0765749148        3.7629572638
  C        15.9478348304        4.8903613714        1.8794260399
  O        16.2667187887        6.0835125554        1.7370384818
  O        15.3304477333        4.2207396024        1.0014477186
  C        14.9002800552        4.3842295932        3.9771024750
  H        15.1257220026        4.2152102866        5.0747278405
  H        14.4706717474        5.4057504548        4.0236621747
  C        14.2532940287        1.8937534027        3.9008731223
  O        14.1837825184        1.1603911088        2.9375853215
  O        14.5817417177        1.6239722860        5.1556794002
  C        13.8511597654        3.4622857748        3.5279872533
  H        13.8697498919        3.5825183674        2.4371825898
  C        12.3133805950        3.5097683607        3.7289630530
  H        11.9616715668        2.5425862938        3.2250359167
  H        12.0147736626        3.2671704808        4.7922241369
  C        11.6925905896        4.7823780674        3.3797859129
  H        11.9579238195        4.9942729399        2.3507738486
  C        11.8477069798        5.9351621658        4.2701633686
  O        12.1696465734        5.6510631383        5.5354068030
  O        11.6551943803        7.0755604671        3.9403718702
  C        10.0816379336        4.6511578898        3.4263356246
  H         9.8287088342        4.6435880947        4.4705889463
  H         9.6718059509        5.5542094778        2.9489424182
  C         9.5184758102        3.3833216176        2.7558912554
  H         9.6894869058        2.4414486619        3.3812529022
  C         9.9731678594        3.3138772005        1.2558651015
  O         9.7302796868        2.2564430136        0.6094545803
  O        10.4085252831        4.3258735759        0.7192295805
  C         7.9675128664        3.4163711420        2.7411986414
  H         7.5699698977        3.9907354836        1.9085572750
  H         7.6994771032        2.3983154336        2.5000772559
  C         7.2858733221        3.9453522262        4.0345378710
  H         7.6469458174        3.3101539710        4.9181094867
  C         7.3729956138        5.3907065136        4.2646504978
  O         7.0357208220        6.0326206742        3.2001416592
  O         7.6627691035        5.9857249574        5.4338721241
  C         5.7463184266        3.6429987385        3.9567754215
  H         5.3756228474        4.0890588935        3.0342259122
  H         5.2834707351        4.2300403305        4.7589572554
  C         5.3584162233        2.1924600741        4.2381765798
  H         6.1803237447        1.6317984857        3.7055110908
  C         5.5181952478        1.6377981904        5.7340219720
  O         6.0641798992        2.4184507064        6.6609905503
  O         5.0201915320        0.5649003820        6.0233476475
  C         3.9844725732        1.7414080631        3.7877985431
  H         3.9129490884        1.7145340890        2.6785750467
  H         3.8626525346        0.6723182444        4.0778151556
  C         2.8273044421        2.6040853091        4.4123850295
  H         3.1081064389        3.6751720857        4.4996904578
  C         1.6956014134        2.7258067834        3.3877626580
  O         1.9791647045        3.3825899819        2.3313457471
  O         0.4841717904        2.2667764564        3.6190098232
  C         2.3340006221        2.2202343812        5.8217156738
  H         2.0615044443        1.1971592390        5.6950443113
  H         3.2013864454        2.3973153677        6.5291987518
  H         1.5194144830        2.8093249834        6.0753791086
 Cu        19.9023481438        4.2519277209        6.9072375946
 Pb        13.3683106257        4.0197988153        6.3922041061
  O        20.7723948207        6.7678979329       10.7185952865
  H        21.1367595422        5.9448849977       11.0517477141
  H        20.9893653677        6.9931212693       11.6658319068
  O        18.9287051496        4.9604482186        8.6917400160
  H        18.8161516208        4.8691508490        9.6425122399
  H        19.0440209078        5.9263460423        8.6821267990
  O        14.8224136071        2.0255602994        7.5316767482
  H        15.2999388513        2.3794555575        8.2945084919
  H        14.8280494123        0.9777512375        7.5876657340
  O        11.9968218703        5.7957942464        8.0183600613
  H        12.7471550573        5.8995939505        8.6482292595
  H        11.8214265898        6.7696153606        7.6367890559
  O        19.7749391114        6.3395914068        7.0846246097
  H        20.7009294797        6.7372578163        7.0499175759
  H        19.5718032852        6.9337652750        6.2540370631
  O        20.9783173165        2.4222071284        6.9295156474
  H        21.9395679502        2.5144553313        7.1037157026
  H        20.4597450810        1.6202198491        7.1511070033
  O        18.2061670506        0.5943875955        5.1521397454
  H        18.2638608569       -0.5010082238        5.3936551766
  H        17.4274889710        0.6117094742        4.6421308672
  O        14.8057374483        6.0787395761        7.6979183574
  H        15.5928613788        5.8958223677        7.0346678984
  H        14.6869759161        7.0469013894        7.6598954862
  O        11.3177110946        1.5562816053        5.0584118889
  H        11.4033521190        0.5760470113        4.8289208072
  H        10.4508856282        1.6858193583        5.5249424383
  O        23.8445563666        4.9305792882        8.9852245862
  H        24.4717443321        4.6259502948        8.4807997037
  H        24.1992078705        5.6894477334        9.1753005790
  O         9.6044125526        4.5298403235        6.7766141249
  H         8.9399452215        3.7773750468        6.9477167133
  H         8.7784360153        5.0650887076        6.4741741564
  O        11.7383909666        7.7270286723        6.1439117545
  H        11.7392274839        8.6511171662        6.6196200179
  H        10.9032470591        7.5860502832        5.5674346916
  O        16.3932620139        6.0448536467        5.8260916311
  H        17.3579345940        6.0256921888        5.6305487797
  H        15.9744863565        6.9068812674        5.5165213654
  O        12.3616850014       -0.6137238126        7.6063002319
  H        11.6823592325       -0.9261866607        6.9846703610
  H        12.2941397187       -1.1478202303        8.4224154683
  O        19.3566101438        2.4608971450        9.0158777341
  H        19.2409705437        1.5172443288        9.2209344183
  H        19.4242551874        2.9103184849        9.8838809588
  O        20.5636722519        7.8793946344        5.2687608259
  H        21.3782452567        7.8694097636        4.7232587722
  H        20.1773439982        8.6880865355        4.8531822783
  O        13.9948604516        7.0095734249        3.3959384406
  H        14.6892865751        7.0123104910        2.7116951808
  H        13.5392415582        7.8444965958        3.2478528994
  O        12.2180793176        1.6041298845        9.0188092445
  H        12.7280985043        1.7277614129        9.8474105222
  H        11.2866215351        1.6261619072        9.3293421956
  O        14.0901259902        2.4359301315        9.7899364670
  H        14.3788030657        1.8519051829       10.5122561102
  H        14.2800388257        3.2699138118       10.1955174015
  O        16.0996073522        3.8399122874        9.2691801223
  H        17.0528842501        3.9946859085        9.1011976674
  H        15.6827714181        4.7155909201        9.0351036599
  O        14.3671449515        5.5515022136       10.2020019925
  H        14.0472812613        4.9644603582       10.9267431380
  H        14.7682948588        6.2537601409       10.7275350935
  O        21.6165208346        4.0448559733        9.4967977395
  H        22.2038910844        4.8256565153        9.5074448655
  H        22.0401981392        3.4398265035       10.1244756856
     166
 i =       37, time =       11.100, E =     -1042.3258447753
  C        27.7316747632        5.9276107113        6.3992288745
  O        28.1230692110        6.9467448166        7.0896895273
  O        28.2463045647        5.2595651866        5.4515132338
  C        26.3076145978        5.2589414700        6.5675310601
  H        26.3635109407        4.2391876166        6.1219724183
  H        25.8890101810        5.2656780800        7.5668401536
  C        25.2330043385        6.0594699830        5.6507703918
  H        24.2150852788        6.0487096824        6.0181551001
  H        25.4983252386        7.0290232382        5.5633177828
  C        25.2031276730        5.5510308992        4.2366487786
  H        26.1667518840        5.1474829896        4.0021740952
  C        25.0941791971        6.7854553435        3.1117274888
  O        24.5180449838        7.9586408365        3.6310984839
  O        25.4607281382        6.2693038338        1.7723378546
  C        24.1383876406        4.5278398181        3.8689972568
  H        24.1560599547        4.4702454259        2.7987889970
  H        24.2910107566        3.6130980730        4.3380482780
  C        22.7679938976        4.8660678561        4.3357158229
  H        22.6607692536        5.9088504568        4.3602679472
  C        22.5107423139        4.4159174132        5.7002913717
  O        21.6787632332        4.9819411120        6.6502811754
  O        23.3000166921        3.2737444325        6.1913240453
  C        21.7136111381        4.1953402109        3.3835333101
  H        22.1658419479        3.9779429065        2.4116435218
  H        21.3795683193        3.2088671850        3.8568072247
  C        20.5103003383        5.0029332172        3.1899544975
  H        20.3098870499        5.4557769099        4.1972009341
  C        20.7775374777        6.1624664975        2.3582425741
  O        21.2615110883        6.0136378306        1.0678641021
  O        20.5563504735        7.2600367654        2.8376080222
  C        19.2244234519        4.4236990789        2.6893213614
  H        19.3866415716        3.9030264376        1.6927848295
  H        18.5491589316        5.2926433461        2.5183179697
  C        18.5627612203        3.3761875802        3.5594987358
  H        19.1777865482        2.3946261653        3.4403794735
  C        18.6445535566        3.7037337465        5.0749089038
  O        18.6845059698        4.9258828235        5.3962372339
  O        18.8232129908        2.7786760993        5.9249991406
  C        17.0504990143        3.0794462590        3.2264414133
  H        16.9283359420        2.4921387618        2.3513913919
  H        16.5968942802        2.4397015249        4.0262911605
  C        16.1964264539        4.3532804630        3.2445798828
  H        16.8724201091        5.0731578581        3.7602614270
  C        15.9478801274        4.8884764147        1.8802972551
  O        16.2669654181        6.0786862936        1.7364251371
  O        15.3294307367        4.2192688526        0.9993088591
  C        14.8999825242        4.3863763783        3.9760021860
  H        15.1257071335        4.2087464378        5.0750879757
  H        14.4754645915        5.4080965182        4.0191865305
  C        14.2528182677        1.8921969409        3.9008337974
  O        14.1845171419        1.1601380605        2.9354233527
  O        14.5814964271        1.6191827056        5.1551559266
  C        13.8504236271        3.4622343691        3.5290728773
  H        13.8743163190        3.5852169787        2.4416206540
  C        12.3159803142        3.5101477365        3.7301057757
  H        11.9629758528        2.5393836199        3.2228115957
  H        12.0052636306        3.2682243223        4.7841779549
  C        11.6920964755        4.7814281844        3.3777397344
  H        11.9571409474        4.9850183743        2.3583521355
  C        11.8496780794        5.9322582075        4.2704993017
  O        12.1699857834        5.6524611262        5.5336145805
  O        11.6529767375        7.0726237001        3.9379488879
  C        10.0817105083        4.6528099488        3.4269380601
  H         9.8231809811        4.6501416282        4.4811526561
  H         9.6746763715        5.5664003720        2.9421127152
  C         9.5188012937        3.3850883943        2.7560134320
  H         9.6863487874        2.4446425382        3.3808732973
  C         9.9731279326        3.3162180304        1.2569451733
  O         9.7308115114        2.2616759036        0.6099081140
  O        10.4084193874        4.3271209425        0.7177645272
  C         7.9685566904        3.4159126768        2.7411802001
  H         7.5782226519        3.9870033372        1.9071774644
  H         7.6936877365        2.3989746303        2.5053236201
  C         7.2877063209        3.9470432472        4.0380230218
  H         7.6434784148        3.3088316518        4.9210471865
  C         7.3734484874        5.3860716933        4.2645328741
  O         7.0346526080        6.0300902013        3.1996527014
  O         7.6619362635        5.9887685282        5.4326507333
  C         5.7461407074        3.6457979013        3.9532377949
  H         5.3734419740        4.0875533324        3.0265652514
  H         5.2753586354        4.2327394554        4.7621532561
  C         5.3571775490        2.1959569783        4.2371865845
  H         6.1806378028        1.6336581251        3.6985559989
  C         5.5179302932        1.6350071056        5.7320829811
  O         6.0635840236        2.4203130384        6.6604455381
  O         5.0211911364        0.5647445495        6.0245659542
  C         3.9849441446        1.7362997027        3.7845223140
  H         3.9149481805        1.7080311321        2.6855542767
  H         3.8631526311        0.6708735598        4.0784818507
  C         2.8252312691        2.6002165925        4.4105368980
  H         3.1134604648        3.6730526891        4.4980685835
  C         1.6978369438        2.7268846227        3.3859801192
  O         1.9776935814        3.3836246684        2.3282239003
  O         0.4835257238        2.2743280431        3.6175370031
  C         2.3348355058        2.2244066017        5.8227347738
  H         2.0638545626        1.1990887541        5.7030070054
  H         3.1962982240        2.4085149385        6.5287649928
  H         1.5176803122        2.8063538522        6.0768772558
 Cu        19.9022031111        4.2523364990        6.9075354579
 Pb        13.3683034682        4.0198462485        6.3920316291
  O        20.7734665174        6.7721830062       10.7171708703
  H        21.1297215242        5.9517128403       11.0504908513
  H        20.9949652949        6.9894010365       11.6636192107
  O        18.9258612522        4.9589227714        8.6939304957
  H        18.8318972560        4.8668297235        9.6482956062
  H        19.0471802399        5.9256079316        8.6750965361
  O        14.8227836147        2.0249213904        7.5328619768
  H        15.2926549446        2.3788135973        8.3016427514
  H        14.8349496587        0.9779160943        7.5829654818
  O        11.9976472871        5.8026126273        8.0203657639
  H        12.7515694436        5.8983023061        8.6479290104
  H        11.8424644212        6.7844419314        7.6286491956
  O        19.7719080498        6.3368633862        7.0860028408
  H        20.7021608442        6.7382405030        7.0541733919
  H        19.5762878142        6.9351680597        6.2474760243
  O        20.9792473286        2.4211752371        6.9278818594
  H        21.9424983139        2.5188717073        7.0957364179
  H        20.4667815703        1.6185808108        7.1552368750
  O        18.2055092805        0.5920485331        5.1523956824
  H        18.2704220165       -0.5117134498        5.3694528132
  H        17.4253752359        0.6172428111        4.6418505210
  O        14.8057402010        6.0728193727        7.6985371708
  H        15.5845018717        5.8836471538        7.0338900173
  H        14.6847332789        7.0468035858        7.6570119741
  O        11.3156825142        1.5698229710        5.0574732212
  H        11.4005185046        0.5834948354        4.8364265670
  H        10.4467370615        1.6943710648        5.5176448908
  O        23.8452633011        4.9288012494        8.9872680458
  H        24.4725280620        4.6336388561        8.4620229956
  H        24.2085612999        5.6955393273        9.1785582954
  O         9.6048403948        4.5335956806        6.7782404200
  H         8.9341185846        3.7800914129        6.9460784433
  H         8.7653403914        5.0590800207        6.4540706798
  O        11.7392972663        7.7303598337        6.1491274906
  H        11.7226927509        8.6671250541        6.6056199875
  H        10.9155881409        7.5729027189        5.5774619075
  O        16.3925301818        6.0478304414        5.8258706686
  H        17.3536460932        6.0256076080        5.6332914756
  H        15.9796463747        6.9128314844        5.5172760079
  O        12.3642834883       -0.6229766726        7.6077939407
  H        11.6831483298       -0.9095722397        6.9863073766
  H        12.3024569278       -1.1453175384        8.4134427882
  O        19.3569045747        2.4613097935        9.0163560609
  H        19.2410712732        1.5256037094        9.2248691866
  H        19.4299776489        2.9049594796        9.8880155891
  O        20.5637247652        7.8777995901        5.2701169957
  H        21.3753008042        7.8668958383        4.7127851878
  H        20.1793455785        8.6918631431        4.8494018501
  O        13.9975706439        7.0117044729        3.3944720442
  H        14.6900273506        7.0188195786        2.7133500414
  H        13.5264938413        7.8325859442        3.2451338678
  O        12.2156727986        1.6088073289        9.0173173860
  H        12.7172886910        1.7295733173        9.8567615390
  H        11.2801862865        1.6405292106        9.3222162711
  O        14.0895015399        2.4316568230        9.7943217102
  H        14.3869475167        1.8435017344       10.5250419051
  H        14.2858321774        3.2705717191       10.2027441527
  O        16.0990046821        3.8400545984        9.2680445587
  H        17.0513683038        3.9924848194        9.0898155288
  H        15.6844109126        4.7125332003        9.0381554921
  O        14.3662869997        5.5524879679       10.2019395390
  H        14.0591302578        4.9482083490       10.9224612556
  H        14.7655555826        6.2536518828       10.7353260662
  O        21.6145580652        4.0440670550        9.4966450013
  H        22.2188200989        4.8291055666        9.5003199271
  H        22.0500454426        3.4391249401       10.1223340961
     166
 i =       38, time =       11.400, E =     -1042.3456287109
  C        27.7307728410        5.9282513003        6.4023899339
  O        28.1241040277        6.9489174541        7.0884144933
  O        28.2468121898        5.2576801732        5.4515972685
  C        26.3083050808        5.2578470386        6.5717094156
  H        26.3599680051        4.2381730154        6.1195443579
  H        25.8844805656        5.2568663997        7.5696811439
  C        25.2313439477        6.0575426735        5.6547671038
  H        24.2243138098        6.0376241601        6.0222804588
  H        25.5003376810        7.0286839053        5.5615814607
  C        25.2043624131        5.5568051684        4.2336775254
  H        26.1615318552        5.1359350396        4.0115959088
  C        25.0959804762        6.7805141829        3.1173008330
  O        24.5170046196        7.9609381307        3.6341035699
  O        25.4614176992        6.2615698044        1.7687210185
  C        24.1420449070        4.5258496794        3.8701054553
  H        24.1540199412        4.4722736474        2.8049055360
  H        24.2879904038        3.6193408990        4.3354787965
  C        22.7688419545        4.8663134062        4.3350029852
  H        22.6633528799        5.8998729858        4.3559791277
  C        22.5118009023        4.4159008418        5.7007414165
  O        21.6773325733        4.9855118503        6.6536831621
  O        23.3046165830        3.2719901986        6.1914348006
  C        21.7102276199        4.1946408196        3.3824048567
  H        22.1686907122        3.9793415435        2.4197035177
  H        21.3849587289        3.2077681847        3.8609477968
  C        20.5093947801        5.0001139405        3.1896137428
  H        20.3118555957        5.4599439412        4.1907550013
  C        20.7763289444        6.1607641860        2.3615303347
  O        21.2619857903        6.0102643977        1.0668565365
  O        20.5541113749        7.2591531707        2.8360780110
  C        19.2237366679        4.4253138909        2.6911789022
  H        19.3843911368        3.9139584496        1.6987320020
  H        18.5517975511        5.2818093795        2.5226811536
  C        18.5639804478        3.3782152143        3.5579990864
  H        19.1778161816        2.3903244963        3.4412675656
  C        18.6461543523        3.7030582722        5.0752578368
  O        18.6806552468        4.9251911021        5.3940127647
  O        18.8216703941        2.7742951951        5.9236063187
  C        17.0486479214        3.0786241085        3.2282218395
  H        16.9350009873        2.4996587938        2.3562009101
  H        16.5961585698        2.4483268498        4.0255441609
  C        16.1953988802        4.3533599062        3.2452362440
  H        16.8713982327        5.0685135330        3.7549292017
  C        15.9477527753        4.8860476096        1.8811636822
  O        16.2673159908        6.0743275214        1.7356323920
  O        15.3283147510        4.2177575315        0.9974946068
  C        14.8998719518        4.3886310976        3.9751054056
  H        15.1256487050        4.2039398373        5.0744657921
  H        14.4825317811        5.4084568612        4.0144292076
  C        14.2526881592        1.8907015656        3.9005251846
  O        14.1854980035        1.1604787830        2.9329813021
  O        14.5809181549        1.6143815497        5.1547979537
  C        13.8489389542        3.4617447411        3.5307382606
  H        13.8787475063        3.5857622582        2.4465061639
  C        12.3187822483        3.5104762812        3.7319097579
  H        11.9638815113        2.5344859864        3.2190003558
  H        11.9992302518        3.2671978724        4.7739286256
  C        11.6915542972        4.7808667709        3.3758285571
  H        11.9564721030        4.9755647717        2.3647512077
  C        11.8513773767        5.9304678152        4.2708317330
  O        12.1698683013        5.6540290199        5.5317519173
  O        11.6511856456        7.0699220762        3.9352578304
  C        10.0818590269        4.6541094456        3.4273894170
  H         9.8166596426        4.6551787749        4.4902733646
  H         9.6751449123        5.5778099494        2.9348368610
  C         9.5190161390        3.3868930361        2.7559706914
  H         9.6840693269        2.4479598535        3.3797266563
  C         9.9732724154        3.3180383389        1.2582102608
  O         9.7317348177        2.2669431201        0.6099876423
  O        10.4084392993        4.3283967819        0.7157320199
  C         7.9693894082        3.4155451790        2.7417347850
  H         7.5864225947        3.9838743548        1.9070205631
  H         7.6856882052        2.3992540796        2.5107042257
  C         7.2886561722        3.9481918756        4.0414789129
  H         7.6377681092        3.3073820083        4.9206718510
  C         7.3733208481        5.3814761887        4.2642965159
  O         7.0339993693        6.0282334473        3.1994287063
  O         7.6612749181        5.9916750482        5.4315280468
  C         5.7459794369        3.6478569895        3.9496700827
  H         5.3712281375        4.0857142532        3.0220858812
  H         5.2675458884        4.2321162975        4.7652055096
  C         5.3563055268        2.1992272525        4.2360295621
  H         6.1814636047        1.6342229125        3.6917215302
  C         5.5170060425        1.6324265668        5.7309080992
  O         6.0630121908        2.4224674886        6.6597509597
  O         5.0219460959        0.5642684823        6.0259350768
  C         3.9852310757        1.7310982636        3.7809760918
  H         3.9172147042        1.7012262528        2.6900126711
  H         3.8639141401        0.6667148470        4.0805632129
  C         2.8234792245        2.5966905855        4.4084727402
  H         3.1187159149        3.6723208572        4.4980480841
  C         1.6998168099        2.7279377093        3.3836976519
  O         1.9766954850        3.3846051843        2.3246687732
  O         0.4828960643        2.2820493403        3.6159494280
  C         2.3358090797        2.2279750491        5.8238649021
  H         2.0671684759        1.1992744416        5.7132812444
  H         3.1912015626        2.4215332364        6.5275588658
  H         1.5144209119        2.8056001502        6.0811492352
 Cu        19.9021107933        4.2526534726        6.9077362944
 Pb        13.3683480425        4.0199147307        6.3918485834
  O        20.7748189881        6.7765272229       10.7150361436
  H        21.1257122281        5.9572870257       11.0467228611
  H        20.9992036022        6.9868743052       11.6624307809
  O        18.9231861185        4.9578093596        8.6959180635
  H        18.8479261203        4.8656584048        9.6534966871
  H        19.0531354165        5.9248273371        8.6688355939
  O        14.8226989446        2.0246189528        7.5344514809
  H        15.2863082840        2.3774864980        8.3084267358
  H        14.8393258574        0.9747070435        7.5781935573
  O        11.9987876684        5.8086958558        8.0228774223
  H        12.7555467743        5.8977414079        8.6482677003
  H        11.8637049206        6.7979537571        7.6203038647
  O        19.7691314124        6.3344666122        7.0871253144
  H        20.7024282312        6.7375612733        7.0623699531
  H        19.5796530737        6.9379960207        6.2395975692
  O        20.9799609750        2.4196327105        6.9259778185
  H        21.9494808608        2.5221687018        7.0877073867
  H        20.4779903275        1.6158109314        7.1596957349
  O        18.2052221151        0.5898818247        5.1526132650
  H        18.2766671572       -0.5175925477        5.3453805185
  H        17.4221013133        0.6215823742        4.6410346925
  O        14.8063428356        6.0664019561        7.6989811027
  H        15.5768234313        5.8749487984        7.0323071991
  H        14.6816648584        7.0430902122        7.6558441788
  O        11.3137918696        1.5828459955        5.0560792837
  H        11.3996787051        0.5917478555        4.8450237831
  H        10.4448708622        1.7000948735        5.5100875021
  O        23.8463113106        4.9263992064        8.9896800691
  H        24.4777173796        4.6376191170        8.4392788957
  H        24.2160024226        5.7062480272        9.1829530901
  O         9.6052384919        4.5375540060        6.7792389339
  H         8.9313438157        3.7823826948        6.9435913195
  H         8.7532400619        5.0516539817        6.4355545615
  O        11.7397673628        7.7335858869        6.1539528378
  H        11.7080289811        8.6824772282        6.5885255932
  H        10.9259602684        7.5640658443        5.5868672559
  O        16.3919584923        6.0513689985        5.8255817931
  H        17.3517727775        6.0264807128        5.6376391008
  H        15.9849724018        6.9187923261        5.5184991657
  O        12.3668240653       -0.6318217573        7.6096107697
  H        11.6827551469       -0.8923178774        6.9873914200
  H        12.3087091871       -1.1424565170        8.4046492548
  O        19.3567443429        2.4619734603        9.0168317772
  H        19.2421170153        1.5352689324        9.2277796766
  H        19.4355354325        2.9015674289        9.8887388131
  O        20.5636698013        7.8761921939        5.2712410821
  H        21.3727238816        7.8627291174        4.7043843248
  H        20.1803893921        8.6918459593        4.8435167882
  O        14.0004908300        7.0144049486        3.3931048714
  H        14.6901514252        7.0261755582        2.7137089312
  H        13.5126317613        7.8194952792        3.2423372193
  O        12.2130880447        1.6138334406        9.0161428101
  H        12.7096941133        1.7317328478        9.8654420443
  H        11.2712082323        1.6538266363        9.3159822001
  O        14.0888756320        2.4273646992        9.7982193202
  H        14.3969703460        1.8364099946       10.5395257377
  H        14.2952926631        3.2709053555       10.2093225039
  O        16.0980338602        3.8399684200        9.2670916233
  H        17.0486157350        3.9907158703        9.0781712641
  H        15.6855681998        4.7122437169        9.0425129959
  O        14.3653854992        5.5538236384       10.2018182718
  H        14.0728563415        4.9306028770       10.9185328015
  H        14.7654697381        6.2558768596       10.7441103588
  O        21.6119400754        4.0433823557        9.4975138458
  H        22.2316285503        4.8311237441        9.4919805830
  H        22.0603385922        3.4370544918       10.1205573979
     166
 i =       39, time =       11.700, E =     -1042.3654682425
  C        27.7296800198        5.9289954078        6.4053926169
  O        28.1254797272        6.9512152570        7.0872886198
  O        28.2472699300        5.2558347206        5.4515669289
  C        26.3096346879        5.2567726117        6.5754520646
  H        26.3582209467        4.2381668657        6.1167966418
  H        25.8788955299        5.2467817882        7.5744733007
  C        25.2296322520        6.0555833173        5.6585883519
  H        24.2308068662        6.0271401940        6.0257465635
  H        25.5007508577        7.0308154688        5.5605539634
  C        25.2057095317        5.5634057629        4.2301392720
  H        26.1568508283        5.1213841010        4.0176251379
  C        25.0970564058        6.7759831769        3.1219140604
  O        24.5157357792        7.9626375497        3.6374242594
  O        25.4622795180        6.2530153497        1.7646554217
  C        24.1454864634        4.5236842411        3.8706689277
  H        24.1522237641        4.4747274247        2.8103403882
  H        24.2854755805        3.6244183050        4.3329433042
  C        22.7703285268        4.8666658731        4.3344316263
  H        22.6648209485        5.8930162839        4.3503145343
  C        22.5129879351        4.4153259409        5.7020276714
  O        21.6750879376        4.9892614934        6.6561971943
  O        23.3089490704        3.2700960768        6.1915033978
  C        21.7071825315        4.1941887058        3.3816361784
  H        22.1734461945        3.9808309782        2.4276848024
  H        21.3885826844        3.2071089681        3.8649104746
  C        20.5086994291        4.9972635048        3.1886346062
  H        20.3139874061        5.4632125386        4.1837816019
  C        20.7756611597        6.1598996751        2.3639824440
  O        21.2620974839        6.0070704697        1.0654216748
  O        20.5521854734        7.2578999093        2.8346681629
  C        19.2232658873        4.4263435292        2.6934010005
  H        19.3833496901        3.9267646794        1.7029997926
  H        18.5520716728        5.2718029606        2.5273444930
  C        18.5658276241        3.3809484155        3.5572975729
  H        19.1769809345        2.3891555605        3.4399537556
  C        18.6473564870        3.7026137517        5.0751141240
  O        18.6764028407        4.9245266780        5.3915451851
  O        18.8200447238        2.7697618376        5.9226527303
  C        17.0471670954        3.0780358365        3.2306593878
  H        16.9393920814        2.5041836831        2.3587283344
  H        16.5985813995        2.4594455389        4.0259308236
  C        16.1942535282        4.3542406140        3.2453215394
  H        16.8705069796        5.0624113849        3.7506476637
  C        15.9479578666        4.8832179870        1.8813293626
  O        16.2673102941        6.0702963396        1.7353532472
  O        15.3270888169        4.2161960078        0.9959061017
  C        14.8991208735        4.3914848589        3.9749397859
  H        15.1288874811        4.1979492748        5.0723085641
  H        14.4897317103        5.4107446054        4.0107532990
  C        14.2531851998        1.8885818380        3.9006626192
  O        14.1866453409        1.1611248876        2.9307152822
  O        14.5804931029        1.6098694819        5.1542488993
  C        13.8476091852        3.4606821577        3.5317780235
  H        13.8827920631        3.5888231414        2.4503728086
  C        12.3213924092        3.5111400094        3.7339814431
  H        11.9639574942        2.5312271366        3.2147910252
  H        11.9943925677        3.2661090292        4.7655283399
  C        11.6906234878        4.7806233383        3.3732612986
  H        11.9580338715        4.9674785497        2.3698902608
  C        11.8526768188        5.9281824579        4.2710914781
  O        12.1694263601        5.6554122360        5.5300501427
  O        11.6499110076        7.0678887165        3.9323906192
  C        10.0820924929        4.6558806256        3.4282258909
  H         9.8091650181        4.6606624527        4.5005809569
  H         9.6757151402        5.5873706557        2.9280580677
  C         9.5192305560        3.3887546726        2.7561147451
  H         9.6825194334        2.4521400289        3.3789353169
  C         9.9728063798        3.3199068350        1.2597565241
  O         9.7329725268        2.2721801146        0.6100422115
  O        10.4088935966        4.3299454561        0.7144390593
  C         7.9714891701        3.4145976822        2.7418893259
  H         7.5940357738        3.9827082384        1.9072446934
  H         7.6749523336        2.3951834971        2.5181384719
  C         7.2900539106        3.9486104520        4.0443238917
  H         7.6298219873        3.3066036101        4.9185840634
  C         7.3731815992        5.3773065551        4.2638557578
  O         7.0333699517        6.0259266258        3.1991831050
  O         7.6600999772        5.9944607991        5.4305051422
  C         5.7457489267        3.6499998770        3.9464869963
  H         5.3694790063        4.0873333078        3.0198326240
  H         5.2598116449        4.2321184679        4.7667953232
  C         5.3547969586        2.2016773182        4.2340569107
  H         6.1804942917        1.6358825732        3.6839324083
  C         5.5156862943        1.6302990572        5.7299005087
  O         6.0619723534        2.4243866983        6.6592836634
  O         5.0230889958        0.5639970266        6.0276286467
  C         3.9855478942        1.7255454004        3.7771737801
  H         3.9192739293        1.6951490111        2.6963200367
  H         3.8659527184        0.6604490984        4.0846644515
  C         2.8207470788        2.5932184822        4.4068567232
  H         3.1229528916        3.6714276645        4.4982095889
  C         1.7010367780        2.7291442473        3.3814172913
  O         1.9758292005        3.3856484524        2.3209880127
  O         0.4818904404        2.2900627363        3.6146972883
  C         2.3370736941        2.2316578282        5.8248098095
  H         2.0692219587        1.1984903279        5.7228222727
  H         3.1840257260        2.4333468855        6.5254022535
  H         1.5084797173        2.8054640647        6.0817900923
 Cu        19.9018086690        4.2529812562        6.9081425372
 Pb        13.3684853228        4.0200894086        6.3917630339
  O        20.7760627365        6.7813697549       10.7123097457
  H        21.1225908204        5.9591064284       11.0428620117
  H        21.0023403796        6.9869981692       11.6615460875
  O        18.9204598206        4.9569912118        8.6983931236
  H        18.8650324851        4.8679369330        9.6595510311
  H        19.0618642941        5.9249360137        8.6626139317
  O        14.8231304365        2.0236288481        7.5363520299
  H        15.2798021683        2.3788601215        8.3129397474
  H        14.8438529673        0.9686454068        7.5720087671
  O        11.9995461740        5.8150613076        8.0259234452
  H        12.7588984765        5.8964507061        8.6512747011
  H        11.8855461348        6.8110165581        7.6123116345
  O        19.7661029081        6.3322309172        7.0885219496
  H        20.7023116562        6.7360262302        7.0698521503
  H        19.5840576174        6.9411620952        6.2355197196
  O        20.9806380851        2.4179544517        6.9238526740
  H        21.9560613616        2.5219009899        7.0790077543
  H        20.4896482248        1.6113906946        7.1626208503
  O        18.2051227619        0.5872756288        5.1527715443
  H        18.2828439024       -0.5179580584        5.3230159437
  H        17.4158983592        0.6280013987        4.6360708939
  O        14.8077627633        6.0590367047        7.6995098798
  H        15.5701272321        5.8656024168        7.0318927570
  H        14.6769296964        7.0399625523        7.6534974538
  O        11.3123541412        1.5955379394        5.0549235234
  H        11.3978199717        0.5994816303        4.8507617618
  H        10.4452511644        1.7070023412        5.4999788637
  O        23.8467580813        4.9236613084        8.9918631041
  H        24.4847510890        4.6406921786        8.4145588345
  H        24.2254097281        5.7198266539        9.1879128507
  O         9.6055039759        4.5409656862        6.7800600802
  H         8.9269745847        3.7863144794        6.9432734775
  H         8.7410278698        5.0451018264        6.4184358407
  O        11.7398737272        7.7372747326        6.1588603603
  H        11.6959507000        8.7014203334        6.5713744950
  H        10.9366302970        7.5537235587        5.5977722327
  O        16.3914388854        6.0550067766        5.8252955150
  H        17.3502423101        6.0273978835        5.6400953720
  H        15.9921366392        6.9271918285        5.5217243801
  O        12.3700489155       -0.6410981803        7.6106117614
  H        11.6812345389       -0.8761733049        6.9879039585
  H        12.3125554773       -1.1396732811        8.3947867237
  O        19.3567663487        2.4633602155        9.0169620924
  H        19.2438865218        1.5414237591        9.2320377661
  H        19.4412673625        2.8992253072        9.8889252231
  O        20.5636555228        7.8749716403        5.2722614329
  H        21.3698772130        7.8572019227        4.6963419574
  H        20.1806506193        8.6926806420        4.8363867429
  O        14.0033546828        7.0171231798        3.3920714790
  H        14.6914675063        7.0366527762        2.7156564944
  H        13.5003319185        7.8059291663        3.2415842763
  O        12.2106332984        1.6191248390        9.0151430761
  H        12.7019503459        1.7350870268        9.8763022075
  H        11.2657303139        1.6647420990        9.3085321492
  O        14.0880162472        2.4233825202        9.8030597285
  H        14.4069644112        1.8291521516       10.5525484682
  H        14.3067720147        3.2744084592       10.2193429237
  O        16.0973381482        3.8400642788        9.2668811777
  H        17.0488848667        3.9883103922        9.0677050167
  H        15.6897679157        4.7124517322        9.0485831557
  O        14.3645041377        5.5546687076       10.2021198877
  H        14.0888504460        4.9136063177       10.9139192942
  H        14.7641606959        6.2544652334       10.7527343073
  O        21.6091186294        4.0430421491        9.4991674493
  H        22.2427908870        4.8291667436        9.4842616253
  H        22.0668769977        3.4354701681       10.1179929238
     166
 i =       40, time =       12.000, E =     -1042.3836854667
  C        27.7287535532        5.9290496626        6.4079585142
  O        28.1265590861        6.9536266803        7.0864709050
  O        28.2478674486        5.2541904330        5.4516758168
  C        26.3114495737        5.2555725165        6.5788181175
  H        26.3588535339        4.2402898186        6.1158282938
  H        25.8732832851        5.2348400216        7.5761790065
  C        25.2285424196        6.0527022397        5.6626774684
  H        24.2371696664        6.0158741946        6.0313117607
  H        25.5024628351        7.0344595089        5.5606252931
  C        25.2068669357        5.5694471798        4.2257717798
  H        26.1511141614        5.1085074709        4.0233823752
  C        25.0975291648        6.7718966838        3.1268376186
  O        24.5150496188        7.9639712820        3.6405019158
  O        25.4629826436        6.2446855189        1.7600329501
  C        24.1491173850        4.5218435930        3.8708730274
  H        24.1483994582        4.4768802127        2.8148077654
  H        24.2841574090        3.6256500280        4.3346154554
  C        22.7714838015        4.8667660756        4.3335381097
  H        22.6663371888        5.8912695334        4.3448654325
  C        22.5136666380        4.4142023948        5.7032683968
  O        21.6728787514        4.9931406793        6.6581812072
  O        23.3133469410        3.2682508549        6.1914008304
  C        21.7038370074        4.1935470667        3.3799589211
  H        22.1770871587        3.9806485415        2.4341399538
  H        21.3881451022        3.2092120857        3.8696501561
  C        20.5080111599        4.9938368827        3.1880186982
  H        20.3173296265        5.4659667606        4.1795259642
  C        20.7758343399        6.1582407820        2.3660006036
  O        21.2614792549        6.0037072157        1.0641819776
  O        20.5509049423        7.2564807734        2.8340028184
  C        19.2225978541        4.4278541534        2.6957675511
  H        19.3824616639        3.9423253153        1.7064257102
  H        18.5551729578        5.2606514680        2.5322498112
  C        18.5678701603        3.3834340420        3.5575441634
  H        19.1748924093        2.3892896475        3.4403113478
  C        18.6485425995        3.7019156511        5.0750224460
  O        18.6724671415        4.9232503033        5.3886774532
  O        18.8187111728        2.7655716768        5.9215419150
  C        17.0453370801        3.0777357921        3.2324773753
  H        16.9415812085        2.5063935028        2.3597951734
  H        16.5999830339        2.4700484505        4.0290103236
  C        16.1930830805        4.3549883599        3.2452546523
  H        16.8666736933        5.0570168224        3.7484573265
  C        15.9489483086        4.8799473966        1.8818353593
  O        16.2676408737        6.0660670772        1.7352743541
  O        15.3258324173        4.2153126940        0.9933175403
  C        14.8988643720        4.3941906054        3.9754217257
  H        15.1323338639        4.1921672149        5.0688385607
  H        14.4983510262        5.4141824010        4.0072315126
  C        14.2536880868        1.8869101466        3.9006641104
  O        14.1879511111        1.1614102865        2.9284448756
  O        14.5801222668        1.6047718901        5.1530883615
  C        13.8468350787        3.4588529068        3.5331492086
  H        13.8868919569        3.5907276944        2.4554040470
  C        12.3239687486        3.5114821124        3.7359014658
  H        11.9654945820        2.5275777272        3.2126238579
  H        11.9895563679        3.2671635597        4.7584740310
  C        11.6887288240        4.7808610020        3.3709467545
  H        11.9573051089        4.9579362320        2.3757895410
  C        11.8541196216        5.9256828265        4.2718091955
  O        12.1692777399        5.6571962820        5.5278020668
  O        11.6487191759        7.0661693400        3.9301620137
  C        10.0831775580        4.6578076814        3.4292491403
  H         9.8005657972        4.6660677533        4.5095469475
  H         9.6791261600        5.5956521511        2.9222940591
  C         9.5195504091        3.3902861626        2.7566346115
  H         9.6799343918        2.4577434836        3.3767299445
  C         9.9722084694        3.3219145987        1.2611409688
  O         9.7341335064        2.2777289912        0.6101265052
  O        10.4097276544        4.3320690341        0.7126964618
  C         7.9736371217        3.4138446949        2.7419867638
  H         7.6028875400        3.9806295557        1.9071677778
  H         7.6628676635        2.3903720092        2.5274619993
  C         7.2908009469        3.9489744764        4.0475504900
  H         7.6212548584        3.3040161652        4.9155704163
  C         7.3733815733        5.3722486686        4.2637311546
  O         7.0327851585        6.0237989599        3.1986347434
  O         7.6594301648        5.9972527965        5.4296056800
  C         5.7459717495        3.6526858994        3.9435891495
  H         5.3650507238        4.0890438021        3.0174281057
  H         5.2525940746        4.2324560673        4.7684213428
  C         5.3533619492        2.2048093872        4.2328013451
  H         6.1796663759        1.6381740542        3.6796139572
  C         5.5144639058        1.6291264307        5.7291493926
  O         6.0616036426        2.4271918086        6.6581352365
  O         5.0240956442        0.5638313225        6.0292678974
  C         3.9854659696        1.7208618751        3.7744736339
  H         3.9200131270        1.6899458993        2.7022728762
  H         3.8664220093        0.6523349923        4.0883275280
  C         2.8179992844        2.5905765054        4.4048205687
  H         3.1274845742        3.6698539457        4.4968832350
  C         1.7022201486        2.7304608187        3.3791528774
  O         1.9749373871        3.3863823586        2.3176044680
  O         0.4816483989        2.2984445589        3.6135314206
  C         2.3382193405        2.2349678597        5.8257171393
  H         2.0691919958        1.1988438006        5.7311976602
  H         3.1726503579        2.4462103795        6.5234293813
  H         1.4998776130        2.8044823390        6.0838813361
 Cu        19.9017346102        4.2529381832        6.9087042586
 Pb        13.3685318020        4.0203051072        6.3915917253
  O        20.7768403769        6.7856534390       10.7105768908
  H        21.1190671530        5.9596575169       11.0377067440
  H        21.0051379275        6.9893423260       11.6606197909
  O        18.9171789999        4.9562137429        8.7013570795
  H        18.8832329985        4.8710342147        9.6667050093
  H        19.0717868301        5.9253262545        8.6538435887
  O        14.8236534375        2.0222832759        7.5380090369
  H        15.2705673363        2.3789743614        8.3175754906
  H        14.8487191863        0.9623191113        7.5638704209
  O        12.0003062712        5.8212310719        8.0295069459
  H        12.7610064299        5.8965106161        8.6531941064
  H        11.9048034921        6.8239639273        7.6059939895
  O        19.7629662985        6.3301324649        7.0886953805
  H        20.7013330869        6.7354010424        7.0769514742
  H        19.5875531817        6.9441253673        6.2336840095
  O        20.9817341657        2.4168412766        6.9212162487
  H        21.9631507115        2.5191178556        7.0713839099
  H        20.4990661389        1.6064893559        7.1647922261
  O        18.2048635335        0.5851941868        5.1532680163
  H        18.2916189257       -0.5143578046        5.3010335875
  H        17.4079107791        0.6360296512        4.6314134339
  O        14.8094802685        6.0520390712        7.7003593080
  H        15.5599020999        5.8554470201        7.0350076658
  H        14.6723111551        7.0376435575        7.6510179825
  O        11.3108640314        1.6082065151        5.0533081632
  H        11.3959638726        0.6072629070        4.8572248859
  H        10.4415756871        1.7147006351        5.4952233044
  O        23.8468917017        4.9205565843        8.9942797536
  H        24.4944829539        4.6428624379        8.3881732598
  H        24.2358507996        5.7333598493        9.1930422025
  O         9.6055598347        4.5451860347        6.7814889172
  H         8.9268317053        3.7887758876        6.9431689257
  H         8.7321623240        5.0392427855        6.4016390529
  O        11.7399463488        7.7412728985        6.1639508286
  H        11.6870232915        8.7215238409        6.5493251537
  H        10.9455672061        7.5446724763        5.6080329876
  O        16.3909878778        6.0587324099        5.8246746019
  H        17.3503562452        6.0284624341        5.6394534174
  H        15.9976047921        6.9361849723        5.5231782363
  O        12.3728605012       -0.6506592409        7.6117718196
  H        11.6792218812       -0.8612019995        6.9890994375
  H        12.3171945800       -1.1378735292        8.3870516645
  O        19.3562103686        2.4645585722        9.0173115853
  H        19.2447029981        1.5447210147        9.2362830298
  H        19.4453088209        2.8984211673        9.8898660822
  O        20.5637999567        7.8740392789        5.2736526285
  H        21.3674691112        7.8497180525        4.6892421727
  H        20.1794502070        8.6930654971        4.8315873341
  O        14.0064252231        7.0201907739        3.3909233189
  H        14.6948317642        7.0440005753        2.7166216398
  H        13.4881424620        7.7922343278        3.2402223959
  O        12.2086958948        1.6246510153        9.0140941130
  H        12.6926775927        1.7382815727        9.8829705397
  H        11.2606675887        1.6769709578        9.3012870005
  O        14.0869664304        2.4195756119        9.8075916695
  H        14.4145328763        1.8241101330       10.5652540954
  H        14.3159262471        3.2781937816       10.2268451471
  O        16.0966084127        3.8399959446        9.2665135903
  H        17.0483729253        3.9852200591        9.0560805119
  H        15.6943332753        4.7121373846        9.0552756643
  O        14.3635172526        5.5552650898       10.2023212725
  H        14.1054254644        4.8974878841       10.9076552715
  H        14.7598163398        6.2521883260       10.7607115987
  O        21.6066806445        4.0428396554        9.5008224416
  H        22.2536679424        4.8282975966        9.4784758464
  H        22.0719442745        3.4319701620       10.1152191853
     166
 i =       41, time =       12.300, E =     -1042.4009110180
  C        27.7278199082        5.9289863793        6.4097575378
  O        28.1280105620        6.9560992207        7.0854585300
  O        28.2487551148        5.2524285351        5.4507941858
  C        26.3135111583        5.2540215559        6.5824934263
  H        26.3585144068        4.2406710159        6.1139113523
  H        25.8698716125        5.2220575137        7.5780089168
  C        25.2277303851        6.0484020326        5.6664143874
  H        24.2417557730        6.0040489680        6.0370319860
  H        25.5042334273        7.0424336109        5.5637034901
  C        25.2083565073        5.5748775317        4.2211461402
  H        26.1457458720        5.0954225477        4.0254243859
  C        25.0980582518        6.7675891162        3.1315688928
  O        24.5138362426        7.9644975678        3.6433685575
  O        25.4633741558        6.2359741154        1.7554661007
  C        24.1519323676        4.5207583484        3.8712691998
  H        24.1460049609        4.4819581677        2.8193023369
  H        24.2858661812        3.6252925332        4.3368143471
  C        22.7715158472        4.8670942549        4.3330317340
  H        22.6673760223        5.8898269537        4.3369091278
  C        22.5135325388        4.4129631218        5.7049167118
  O        21.6708924234        4.9963356016        6.6598806150
  O        23.3172639997        3.2670539090        6.1915590682
  C        21.7004666953        4.1926042879        3.3785458001
  H        22.1804153633        3.9815483503        2.4434701733
  H        21.3869007818        3.2133007011        3.8737228787
  C        20.5073796908        4.9914341316        3.1880181667
  H        20.3203444182        5.4692639817        4.1747649010
  C        20.7766747943        6.1564843181        2.3668824419
  O        21.2611947596        6.0004915928        1.0629852832
  O        20.5493637499        7.2548371104        2.8330216493
  C        19.2218232987        4.4288553473        2.6981027631
  H        19.3802270467        3.9551454649        1.7122954098
  H        18.5575976972        5.2531968259        2.5350181293
  C        18.5689119412        3.3841901000        3.5580615984
  H        19.1690068433        2.3901941778        3.4425579068
  C        18.6492984557        3.7016612820        5.0748553953
  O        18.6680680473        4.9223945424        5.3865685515
  O        18.8174002115        2.7613740049        5.9203514181
  C        17.0428349504        3.0776524916        3.2349715587
  H        16.9447596849        2.5062796096        2.3593714444
  H        16.6009929752        2.4775285519        4.0284817245
  C        16.1919746889        4.3564145784        3.2450958171
  H        16.8618101559        5.0509468477        3.7464043619
  C        15.9492973305        4.8758931828        1.8817982891
  O        16.2683257374        6.0617036777        1.7347399903
  O        15.3243159987        4.2144658111        0.9910753136
  C        14.8984268025        4.3981367626        3.9758594244
  H        15.1352553441        4.1874859728        5.0674322139
  H        14.5067536235        5.4171546910        4.0030444995
  C        14.2539589894        1.8849687109        3.9003182525
  O        14.1897007796        1.1623805820        2.9264398321
  O        14.5786390407        1.5997548343        5.1520611466
  C        13.8463098127        3.4575005458        3.5343745442
  H        13.8895442239        3.5913603987        2.4588427832
  C        12.3267486984        3.5119989759        3.7372898623
  H        11.9716176193        2.5237242430        3.2086022857
  H        11.9857300716        3.2698512357        4.7529172706
  C        11.6871081262        4.7805549730        3.3686715735
  H        11.9543160686        4.9477132438        2.3775092415
  C        11.8563020991        5.9237921940        4.2731413172
  O        12.1689365789        5.6587989343        5.5262026090
  O        11.6477682578        7.0641878835        3.9278109131
  C        10.0839574411        4.6599626775        3.4309102004
  H         9.7956370923        4.6736626661        4.5175554425
  H         9.6839045588        5.6041492188        2.9171201035
  C         9.5200980864        3.3917497895        2.7564428284
  H         9.6769140886        2.4659283687        3.3754385030
  C         9.9713492098        3.3240850752        1.2620883980
  O         9.7359749481        2.2830669836        0.6102546000
  O        10.4103975980        4.3341153108        0.7112726034
  C         7.9747750713        3.4140309008        2.7416719117
  H         7.6112095953        3.9814897332        1.9069489561
  H         7.6521862310        2.3864153366        2.5353720236
  C         7.2921502364        3.9489778668        4.0509859431
  H         7.6132710396        3.3013687239        4.9106955468
  C         7.3737744222        5.3680966078        4.2631629170
  O         7.0322561197        6.0217235594        3.1974683402
  O         7.6592117926        5.9995224021        5.4285485714
  C         5.7459046996        3.6551003269        3.9412820133
  H         5.3599383979        4.0889160079        3.0117695562
  H         5.2468104191        4.2350370585        4.7687846421
  C         5.3523423554        2.2084424854        4.2311949317
  H         6.1735752159        1.6415964213        3.6763124993
  C         5.5131036386        1.6279615996        5.7298332259
  O         6.0605820483        2.4302108577        6.6569681580
  O         5.0253418295        0.5637719252        6.0305159050
  C         3.9859270524        1.7163585339        3.7723630082
  H         3.9199839370        1.6860746267        2.7101924566
  H         3.8658095636        0.6433816693        4.0918054040
  C         2.8153299173        2.5878882076        4.4027132376
  H         3.1322133737        3.6669797752        4.4948859788
  C         1.7026067443        2.7318737113        3.3768969275
  O         1.9740762953        3.3869373680        2.3139155537
  O         0.4813943380        2.3071281998        3.6125291161
  C         2.3393425538        2.2381926970        5.8272297389
  H         2.0697491263        1.2013435179        5.7403859255
  H         3.1632077656        2.4607248387        6.5191080802
  H         1.4892064901        2.8027620468        6.0859572308
 Cu        19.9017582528        4.2528671862        6.9093547832
 Pb        13.3685014700        4.0205222562        6.3913468760
  O        20.7775325798        6.7903861501       10.7092985617
  H        21.1151320167        5.9596703239       11.0289742867
  H        21.0062921223        6.9945307127       11.6608760701
  O        18.9134101513        4.9545496605        8.7036490614
  H        18.9021489556        4.8702839297        9.6720452500
  H        19.0807134103        5.9251946076        8.6449513996
  O        14.8242506969        2.0211041040        7.5396270270
  H        15.2606675848        2.3790514148        8.3229183282
  H        14.8528089130        0.9562489410        7.5549917381
  O        12.0012808242        5.8278868683        8.0325387593
  H        12.7634430817        5.8963832425        8.6539351579
  H        11.9229659643        6.8385014370        7.5984922769
  O        19.7601615693        6.3280406829        7.0887362148
  H        20.6995843974        6.7345863036        7.0828567845
  H        19.5897868517        6.9493351932        6.2314059481
  O        20.9831839216        2.4155492445        6.9192173808
  H        21.9708594813        2.5160759854        7.0629067004
  H        20.5082125732        1.5978488311        7.1668300006
  O        18.2047722837        0.5833615019        5.1528272233
  H        18.2999925183       -0.5086128031        5.2790585417
  H        17.3995823948        0.6441666121        4.6253881287
  O        14.8108979311        6.0456270635        7.7017015755
  H        15.5494214988        5.8469687235        7.0397813567
  H        14.6677820696        7.0378705853        7.6513687153
  O        11.3091531487        1.6207740348        5.0521498672
  H        11.3968828755        0.6161876696        4.8644209010
  H        10.4367405109        1.7202978109        5.4904353301
  O        23.8473202458        4.9174728220        8.9969373701
  H        24.5030917098        4.6426485355        8.3605467014
  H        24.2465632822        5.7491275472        9.1968324864
  O         9.6057752422        4.5495800468        6.7837364810
  H         8.9289253500        3.7922617281        6.9432327132
  H         8.7251477488        5.0299849901        6.3860201250
  O        11.7401213913        7.7451601353        6.1688172612
  H        11.6780681063        8.7406155516        6.5265686055
  H        10.9551359222        7.5343202349        5.6175876010
  O        16.3907157670        6.0623459922        5.8235608237
  H        17.3520205607        6.0265927899        5.6388134194
  H        16.0044815096        6.9449401806        5.5235706984
  O        12.3760503585       -0.6598024122        7.6134259212
  H        11.6763459251       -0.8465828198        6.9896459568
  H        12.3223577183       -1.1348687989        8.3786328228
  O        19.3560804038        2.4665626934        9.0177557553
  H        19.2458437793        1.5449290748        9.2398127899
  H        19.4499828537        2.8949671586        9.8890229833
  O        20.5649430795        7.8728743082        5.2744727373
  H        21.3648436697        7.8413435979        4.6842425359
  H        20.1763159876        8.6919586858        4.8282708215
  O        14.0093246442        7.0235773152        3.3894342520
  H        14.6982645485        7.0495163617        2.7150684538
  H        13.4743302519        7.7819626926        3.2405725727
  O        12.2055990839        1.6299541814        9.0128394328
  H        12.6837601016        1.7393298001        9.8881999962
  H        11.2582636768        1.6893065777        9.2958439850
  O        14.0861448892        2.4153426599        9.8124258366
  H        14.4198013500        1.8187803308       10.5762703943
  H        14.3244208575        3.2825750497       10.2328014120
  O        16.0964857915        3.8403311642        9.2660539333
  H        17.0469892222        3.9841075120        9.0443102482
  H        15.6999385798        4.7103337733        9.0597745663
  O        14.3624030444        5.5557549029       10.2027756894
  H        14.1228533373        4.8827397082       10.9021862482
  H        14.7542668128        6.2507430281       10.7672433449
  O        21.6037902071        4.0426061750        9.5021306419
  H        22.2636850571        4.8272816055        9.4727743855
  H        22.0774430063        3.4333297553       10.1140495182
     166
 i =       42, time =       12.600, E =     -1042.4177055205
  C        27.7269867634        5.9285731127        6.4116203040
  O        28.1292232550        6.9588081540        7.0841774151
  O        28.2496722243        5.2514127076        5.4498512304
  C        26.3157515563        5.2524412329        6.5865580092
  H        26.3571014223        4.2415510618        6.1153117139
  H        25.8683482249        5.2085743516        7.5790871225
  C        25.2268821160        6.0442205260        5.6711673151
  H        24.2440898249        5.9932756148        6.0400032577
  H        25.5056398736        7.0503504154        5.5671359997
  C        25.2099935983        5.5799449103        4.2168079434
  H        26.1412026438        5.0832945413        4.0299978276
  C        25.0983518522        6.7635635092        3.1356237312
  O        24.5129958180        7.9644832915        3.6459824857
  O        25.4636403687        6.2278758522        1.7507990753
  C        24.1549547852        4.5200287243        3.8706088861
  H        24.1446519644        4.4888187848        2.8236143521
  H        24.2879817538        3.6201853826        4.3400371837
  C        22.7716400055        4.8677306529        4.3324032897
  H        22.6683983761        5.8915432714        4.3272128665
  C        22.5139838978        4.4118670557        5.7074150811
  O        21.6691723665        4.9989593748        6.6618497863
  O        23.3216024773        3.2667853921        6.1919045803
  C        21.6971945710        4.1914853742        3.3772713962
  H        22.1852116719        3.9830843984        2.4507909229
  H        21.3883129570        3.2184160714        3.8753144902
  C        20.5069820718        4.9889895875        3.1880858328
  H        20.3232989365        5.4713055506        4.1681063244
  C        20.7778290466        6.1547321268        2.3674107738
  O        21.2604265277        5.9972132221        1.0625454518
  O        20.5472838706        7.2533859263        2.8322615617
  C        19.2220521453        4.4293870458        2.7006339682
  H        19.3762361303        3.9683327832        1.7209196838
  H        18.5595546570        5.2466450169        2.5368079202
  C        18.5699190029        3.3854638226        3.5583411691
  H        19.1659323960        2.3915823763        3.4445496118
  C        18.6504329833        3.7009724426        5.0740371057
  O        18.6641888989        4.9220314156        5.3845955687
  O        18.8157862589        2.7563644608        5.9185829008
  C        17.0406801434        3.0775373846        3.2373521290
  H        16.9482856244        2.5030096819        2.3577422306
  H        16.6028216572        2.4827932419        4.0255038278
  C        16.1909000397        4.3582696680        3.2449359411
  H        16.8549238979        5.0449642379        3.7440572410
  C        15.9493958034        4.8722821992        1.8825512617
  O        16.2685620458        6.0571617820        1.7339760417
  O        15.3234515324        4.2136929090        0.9887061673
  C        14.8982552859        4.4012567124        3.9757577552
  H        15.1391745981        4.1842136814        5.0648206642
  H        14.5139138386        5.4195101950        4.0000840957
  C        14.2544027107        1.8824133219        3.9000456205
  O        14.1912038786        1.1634528719        2.9243746758
  O        14.5770544008        1.5950947066        5.1504999359
  C        13.8463389252        3.4565769481        3.5351011808
  H        13.8935280479        3.5879923025        2.4632554613
  C        12.3296972209        3.5123451798        3.7381568617
  H        11.9793786484        2.5220095222        3.2044228392
  H        11.9834031210        3.2725390149        4.7444052858
  C        11.6853962522        4.7802934907        3.3664524629
  H        11.9505933932        4.9402206070        2.3767130516
  C        11.8584498458        5.9216594891        4.2748500168
  O        12.1686613020        5.6610723946        5.5240970698
  O        11.6464062964        7.0624577833        3.9254528844
  C        10.0841886006        4.6619456722        3.4323850063
  H         9.7911823990        4.6789622263        4.5245068717
  H         9.6881788060        5.6117427735        2.9103454661
  C         9.5201921229        3.3929108852        2.7562194514
  H         9.6745763744        2.4759761304        3.3716809959
  C         9.9712351339        3.3268487094        1.2634651870
  O         9.7381248164        2.2878993971        0.6099621851
  O        10.4114315468        4.3358359425        0.7099902617
  C         7.9758431013        3.4144677384        2.7417464457
  H         7.6171545482        3.9823950705        1.9065766952
  H         7.6404189422        2.3821302918        2.5425039793
  C         7.2923555348        3.9488283066        4.0544315625
  H         7.6037639562        3.2964809217        4.9056592305
  C         7.3738111545        5.3640795129        4.2629428828
  O         7.0315175610        6.0195575116        3.1963514920
  O         7.6587217143        6.0016713741        5.4272973607
  C         5.7453750581        3.6577942497        3.9393430686
  H         5.3529145290        4.0888213063        3.0075564253
  H         5.2410960487        4.2354512341        4.7676784128
  C         5.3521161542        2.2120281457        4.2300388417
  H         6.1669911315        1.6454556025        3.6723811288
  C         5.5125204915        1.6274882623        5.7305381796
  O         6.0600035404        2.4322987543        6.6552429374
  O         5.0262270271        0.5636321937        6.0322458231
  C         3.9861012675        1.7126821414        3.7709048282
  H         3.9192970466        1.6837655686        2.7166536128
  H         3.8648020399        0.6341297264        4.0956688070
  C         2.8132774278        2.5848455691        4.4007772163
  H         3.1384386993        3.6603602829        4.4919502132
  C         1.7026630724        2.7332265587        3.3747149523
  O         1.9736462519        3.3879031003        2.3108894422
  O         0.4817151877        2.3162524166        3.6115260698
  C         2.3401333223        2.2417937559        5.8282737159
  H         2.0722274462        1.2009396102        5.7504304616
  H         3.1541692399        2.4750953098        6.5135123018
  H         1.4788555176        2.7999263743        6.0868438791
 Cu        19.9018731489        4.2528631559        6.9105304900
 Pb        13.3683440455        4.0206177926        6.3911238117
  O        20.7781711979        6.7959183524       10.7076575555
  H        21.1119814630        5.9589384660       11.0185956195
  H        21.0060960471        7.0019083039       11.6645044687
  O        18.9098078538        4.9524513228        8.7064934959
  H        18.9225610662        4.8691273418        9.6786559601
  H        19.0905843100        5.9250660573        8.6373018642
  O        14.8258371296        2.0192644490        7.5414675546
  H        15.2513743608        2.3809971880        8.3272268608
  H        14.8560442295        0.9500976518        7.5472048322
  O        12.0027019031        5.8348891827        8.0356016090
  H        12.7649502265        5.8970186697        8.6527111099
  H        11.9433448879        6.8500473933        7.5919921663
  O        19.7572501772        6.3253583342        7.0884850006
  H        20.6978424957        6.7329016468        7.0882624042
  H        19.5908603303        6.9536063228        6.2308525545
  O        20.9848825580        2.4143765038        6.9171425355
  H        21.9784483678        2.5117907081        7.0551481202
  H        20.5192535729        1.5894052374        7.1689039903
  O        18.2044432639        0.5813773605        5.1527412494
  H        18.3103835434       -0.5014470320        5.2560050090
  H        17.3873754443        0.6512389947        4.6231116659
  O        14.8120060221        6.0387214605        7.7024333112
  H        15.5404788635        5.8423150444        7.0434009929
  H        14.6650834903        7.0386183415        7.6507342498
  O        11.3081169509        1.6325881819        5.0507851077
  H        11.3990051080        0.6243433928        4.8719248757
  H        10.4343043820        1.7244770360        5.4869928708
  O        23.8485587369        4.9142933673        8.9994396883
  H        24.5090523317        4.6418648497        8.3333376942
  H        24.2564536922        5.7649585175        9.2045054009
  O         9.6064948688        4.5540036869        6.7861404833
  H         8.9325477085        3.7986349765        6.9433020844
  H         8.7209849190        5.0250747167        6.3692603403
  O        11.7410833445        7.7486386212        6.1738140987
  H        11.6677616415        8.7544912847        6.5035215886
  H        10.9646774891        7.5246540773        5.6257196246
  O        16.3902613747        6.0657219265        5.8221123487
  H        17.3565066624        6.0228588447        5.6384467705
  H        16.0110651813        6.9539143118        5.5240340532
  O        12.3793546194       -0.6690293008        7.6147139459
  H        11.6715371601       -0.8326011983        6.9894428394
  H        12.3285218247       -1.1353053372        8.3718749324
  O        19.3560806154        2.4682352013        9.0185293935
  H        19.2480965758        1.5458697311        9.2418436104
  H        19.4568327056        2.8915459974        9.8897299373
  O        20.5653209435        7.8718254722        5.2757641378
  H        21.3615269264        7.8323375630        4.6796845054
  H        20.1722691380        8.6887398700        4.8243203007
  O        14.0120148192        7.0277466984        3.3879304758
  H        14.7042539715        7.0577880285        2.7124801982
  H        13.4587013854        7.7744916541        3.2399131215
  O        12.2023944260        1.6358111623        9.0116363238
  H        12.6735105274        1.7405147667        9.8953051119
  H        11.2560097547        1.6990309376        9.2912315783
  O        14.0856958877        2.4118687179        9.8178561240
  H        14.4229329252        1.8133705680       10.5849581460
  H        14.3331300292        3.2848436810       10.2378728669
  O        16.0965927759        3.8410585149        9.2652823724
  H        17.0462199639        3.9839812194        9.0291956889
  H        15.7043967693        4.7086291495        9.0639803272
  O        14.3608608413        5.5568383757       10.2033885240
  H        14.1408686574        4.8697931123       10.8979397482
  H        14.7480828457        6.2479974727       10.7750904879
  O        21.6012204323        4.0419936668        9.5037716900
  H        22.2728381679        4.8242085450        9.4689185843
  H        22.0821053434        3.4332437294       10.1147374437
     166
 i =       43, time =       12.900, E =     -1042.4343850409
  C        27.7271112782        5.9282797582        6.4121860616
  O        28.1295404992        6.9618177360        7.0831242975
  O        28.2509716058        5.2506101745        5.4487693376
  C        26.3171045642        5.2507157866        6.5896015670
  H        26.3559563672        4.2409248154        6.1178653641
  H        25.8670257633        5.1953064452        7.5808693587
  C        25.2259247595        6.0398542304        5.6756567119
  H        24.2459767944        5.9843719808        6.0460216342
  H        25.5065545581        7.0583564559        5.5719994539
  C        25.2113964616        5.5851756685        4.2132405899
  H        26.1386235036        5.0699190131        4.0337675445
  C        25.0991589507        6.7602045036        3.1400232731
  O        24.5117605642        7.9637804365        3.6484034703
  O        25.4650957896        6.2196363111        1.7460188325
  C        24.1576056785        4.5196739080        3.8704984078
  H        24.1432690888        4.4940336730        2.8249530940
  H        24.2892990194        3.6136948567        4.3435490567
  C        22.7716015320        4.8680539427        4.3309182292
  H        22.6691254240        5.8978243273        4.3184323622
  C        22.5147286599        4.4114176312        5.7105672621
  O        21.6675395718        5.0015711070        6.6640166542
  O        23.3259510253        3.2664752191        6.1921671041
  C        21.6942177759        4.1901634972        3.3763268650
  H        22.1921467020        3.9829170186        2.4586797325
  H        21.3917414006        3.2243999931        3.8802191552
  C        20.5069086470        4.9864418014        3.1885755629
  H        20.3264217668        5.4708913278        4.1604224070
  C        20.7787325146        6.1526270004        2.3676706098
  O        21.2601559522        5.9938893222        1.0621967705
  O        20.5455700465        7.2512411460        2.8315501134
  C        19.2218411560        4.4296853940        2.7031609338
  H        19.3727088465        3.9808650913        1.7279600368
  H        18.5602061163        5.2416891714        2.5377997740
  C        18.5707650027        3.3859964939        3.5582850774
  H        19.1606166358        2.3920494538        3.4458068653
  C        18.6519096512        3.7006484351        5.0728509795
  O        18.6608545448        4.9210123715        5.3820372138
  O        18.8140418553        2.7517659097        5.9174256069
  C        17.0395572862        3.0767336733        3.2396863007
  H        16.9542816855        2.4995092238        2.3535328557
  H        16.6044415388        2.4881030359        4.0223511334
  C        16.1898057147        4.3592684297        3.2448592734
  H        16.8470665067        5.0383726156        3.7415670037
  C        15.9495647474        4.8682888613        1.8828949846
  O        16.2683255810        6.0531420128        1.7331158441
  O        15.3225836111        4.2127738268        0.9865276213
  C        14.8974915890        4.4043063713        3.9758040653
  H        15.1433233143        4.1788961179        5.0611779832
  H        14.5233512654        5.4217270734        3.9962443221
  C        14.2542520982        1.8797848439        3.9003989742
  O        14.1923836574        1.1644711987        2.9219739943
  O        14.5752053797        1.5905238696        5.1492720862
  C        13.8468501328        3.4551593524        3.5362616620
  H        13.8960878069        3.5848552841        2.4670399378
  C        12.3324250791        3.5127674604        3.7393057144
  H        11.9880607641        2.5230649589        3.2013429384
  H        11.9814768888        3.2779381909        4.7325322346
  C        11.6843955306        4.7803730825        3.3640250931
  H        11.9467663915        4.9303245398        2.3723997579
  C        11.8599333317        5.9182043597        4.2755427042
  O        12.1683461513        5.6640897401        5.5223123485
  O        11.6455546779        7.0605327660        3.9226389401
  C        10.0852221625        4.6635903482        3.4340000567
  H         9.7875280197        4.6867559636        4.5335541466
  H         9.6927802139        5.6190981631        2.9051781047
  C         9.5207947047        3.3939243580        2.7559472324
  H         9.6754956926        2.4831136727        3.3653817005
  C         9.9714391621        3.3296501606        1.2644589320
  O         9.7406322579        2.2927089471        0.6101293795
  O        10.4121669271        4.3380663115        0.7089077065
  C         7.9766531911        3.4146148739        2.7411757453
  H         7.6247169624        3.9842797792        1.9007369797
  H         7.6284930350        2.3805587238        2.5500592539
  C         7.2922617060        3.9486725344        4.0582824318
  H         7.5971598125        3.2950101381        4.9025168454
  C         7.3738603974        5.3598713039        4.2631606077
  O         7.0315402216        6.0176220133        3.1957899169
  O         7.6581492359        6.0039340555        5.4259828962
  C         5.7449835942        3.6609223470        3.9375275793
  H         5.3452924039        4.0894556355        3.0039012407
  H         5.2365200978        4.2374880916        4.7656074356
  C         5.3516958315        2.2154907843        4.2290679601
  H         6.1590745775        1.6505961396        3.6697976605
  C         5.5113947134        1.6272580473        5.7312108066
  O         6.0598042328        2.4343073278        6.6538811720
  O         5.0270485434        0.5637009381        6.0337273864
  C         3.9864556735        1.7079128404        3.7695713669
  H         3.9153641902        1.6850402772        2.7236605953
  H         3.8649799513        0.6250642258        4.0996000274
  C         2.8116093642        2.5825656501        4.3989508069
  H         3.1445817791        3.6506300188        4.4872365845
  C         1.7028186048        2.7341336646        3.3719976326
  O         1.9738815670        3.3887287636        2.3080652372
  O         0.4822302281        2.3254784449        3.6108610111
  C         2.3411902719        2.2455410870        5.8289915539
  H         2.0742157684        1.2012035373        5.7586567260
  H         3.1457751625        2.4882249745        6.5079823027
  H         1.4662505330        2.7993205038        6.0872905794
 Cu        19.9022723516        4.2525810606        6.9113040668
 Pb        13.3680383290        4.0206836389        6.3909817472
  O        20.7784077588        6.8016299120       10.7056713781
  H        21.1077576163        5.9552446837       11.0068915117
  H        21.0051520025        7.0083786049       11.6693448481
  O        18.9068795053        4.9492402753        8.7095856384
  H        18.9423844996        4.8683666062        9.6831324167
  H        19.0990293173        5.9258005606        8.6298166781
  O        14.8273823317        2.0170723787        7.5433694646
  H        15.2426712187        2.3845352234        8.3311795453
  H        14.8592145643        0.9427062631        7.5389226254
  O        12.0040494865        5.8417455123        8.0387406332
  H        12.7645911133        5.8979701056        8.6481763920
  H        11.9632193189        6.8615242214        7.5863698316
  O        19.7535720759        6.3225681205        7.0886421605
  H        20.6954131769        6.7330460915        7.0947253619
  H        19.5944846948        6.9555224542        6.2315664158
  O        20.9865074534        2.4131952089        6.9147214484
  H        21.9854262459        2.5043488562        7.0470044802
  H        20.5321773735        1.5821401599        7.1699305337
  O        18.2041518613        0.5793013401        5.1523881851
  H        18.3202290952       -0.4894302892        5.2342442792
  H        17.3750991157        0.6576036868        4.6205993081
  O        14.8128693690        6.0316580307        7.7034338799
  H        15.5319427222        5.8393794396        7.0450317427
  H        14.6647605947        7.0383991173        7.6480728298
  O        11.3069961530        1.6445299947        5.0492604498
  H        11.4040715372        0.6329007925        4.8803518857
  H        10.4316057896        1.7255234189        5.4827689520
  O        23.8500644712        4.9117216151        9.0021465006
  H        24.5133574943        4.6395855022        8.3042752856
  H        24.2668292273        5.7819674078        9.2118475477
  O         9.6059492609        4.5582808098        6.7884983417
  H         8.9377750676        3.8067233888        6.9449340990
  H         8.7203803039        5.0186292081        6.3550787800
  O        11.7417127254        7.7524156570        6.1788880016
  H        11.6560907333        8.7692723589        6.4818237051
  H        10.9727042301        7.5124902589        5.6343590095
  O        16.3896036578        6.0688740824        5.8207143030
  H        17.3610853589        6.0192057348        5.6401538621
  H        16.0178181211        6.9629732132        5.5233313373
  O        12.3826551744       -0.6780629063        7.6154269699
  H        11.6658144340       -0.8170818950        6.9909078850
  H        12.3325255609       -1.1379551169        8.3689889542
  O        19.3553790918        2.4698969864        9.0193370100
  H        19.2501853429        1.5458805117        9.2436460055
  H        19.4620896199        2.8871731141        9.8910217060
  O        20.5654689251        7.8709959907        5.2770606026
  H        21.3557008063        7.8239876538        4.6756036157
  H        20.1709668486        8.6867934807        4.8199932279
  O        14.0148064479        7.0317154717        3.3866722945
  H        14.7106912065        7.0667365939        2.7087353612
  H        13.4410625703        7.7675584081        3.2373482099
  O        12.1988436773        1.6418617613        9.0111385105
  H        12.6610656952        1.7402981962        9.9005489861
  H        11.2575038880        1.7097303143        9.2862600915
  O        14.0856965605        2.4081744407        9.8236638888
  H        14.4250639288        1.8091953533       10.5900184267
  H        14.3418958290        3.2853566772       10.2419042264
  O        16.0977622440        3.8413227621        9.2648205987
  H        17.0451894909        3.9812000444        9.0138047279
  H        15.7063728060        4.7061719043        9.0681512656
  O        14.3590879230        5.5580633289       10.2042700467
  H        14.1552467197        4.8573860706       10.8940393410
  H        14.7420272774        6.2449190696       10.7842518329
  O        21.5990144549        4.0414913921        9.5047045411
  H        22.2824486359        4.8174578772        9.4623189344
  H        22.0856039331        3.4331925599       10.1165011052
     166
 i =       44, time =       13.200, E =     -1042.4480308135
  C        27.7268444044        5.9272918410        6.4125887393
  O        28.1300676655        6.9648678927        7.0825328949
  O        28.2522000043        5.2497795608        5.4479614663
  C        26.3188744487        5.2488820238        6.5923199642
  H        26.3542547966        4.2374638903        6.1244876354
  H        25.8638027194        5.1807801674        7.5817359854
  C        25.2245448571        6.0353826001        5.6796383933
  H        24.2428122286        5.9724886749        6.0550260769
  H        25.5083596228        7.0674228882        5.5763756520
  C        25.2123974362        5.5901480447        4.2094261326
  H        26.1385605210        5.0560731876        4.0373302935
  C        25.0997254600        6.7569187438        3.1448389215
  O        24.5109015891        7.9626107211        3.6511897528
  O        25.4660988808        6.2117602440        1.7419245590
  C        24.1606968201        4.5189114250        3.8704896534
  H        24.1422963578        4.4990176265        2.8215303144
  H        24.2920856015        3.6057439355        4.3474549770
  C        22.7721242884        4.8676160198        4.3292452946
  H        22.6692727762        5.9039750969        4.3101862013
  C        22.5151874065        4.4114477942        5.7137478370
  O        21.6667077936        5.0041766587        6.6661656151
  O        23.3296004923        3.2662683122        6.1924684065
  C        21.6920434711        4.1885681768        3.3757603602
  H        22.1968957093        3.9815112795        2.4663978394
  H        21.3957142309        3.2294401188        3.8851697286
  C        20.5069190361        4.9843736064        3.1896045086
  H        20.3273925969        5.4731935548        4.1515147166
  C        20.7800642807        6.1509581353        2.3684703034
  O        21.2606269954        5.9904930248        1.0624860061
  O        20.5441797308        7.2491639918        2.8304767147
  C        19.2223065713        4.4299529173        2.7059871822
  H        19.3682684230        3.9913242978        1.7348944352
  H        18.5633205476        5.2366477398        2.5370861282
  C        18.5719170940        3.3867567988        3.5583643735
  H        19.1552110633        2.3931953600        3.4468840388
  C        18.6537311313        3.6998739388        5.0710241699
  O        18.6570608094        4.9201423003        5.3791159322
  O        18.8122922495        2.7475320361        5.9160329905
  C        17.0382489784        3.0763727821        3.2418052691
  H        16.9576740387        2.4942019616        2.3477482637
  H        16.6046275537        2.4940284608        4.0216978546
  C        16.1890567274        4.3601965942        3.2448430199
  H        16.8385134422        5.0304669843        3.7369865409
  C        15.9500824824        4.8630010339        1.8831398534
  O        16.2689226980        6.0491840739        1.7323617912
  O        15.3225672634        4.2120914425        0.9850445378
  C        14.8966403595        4.4071479976        3.9752917540
  H        15.1468156911        4.1745354214        5.0586459845
  H        14.5329143226        5.4241173032        3.9931040083
  C        14.2537585786        1.8768870627        3.9012259009
  O        14.1932470819        1.1657720714        2.9196069448
  O        14.5732098781        1.5862597712        5.1478522365
  C        13.8472054623        3.4537964297        3.5374693948
  H        13.8977270517        3.5813958169        2.4685904379
  C        12.3351254880        3.5134221535        3.7399964937
  H        11.9949450972        2.5261068126        3.1957618279
  H        11.9791992410        3.2824177333        4.7205411599
  C        11.6837844593        4.7806002010        3.3625222275
  H        11.9435936552        4.9191787198        2.3666335947
  C        11.8623109841        5.9144609281        4.2765625048
  O        12.1672011782        5.6677920941        5.5206302042
  O        11.6442360461        7.0587644421        3.9199160821
  C        10.0859818871        4.6649146146        3.4363305507
  H         9.7847187564        4.6938642846        4.5433275598
  H         9.6972686160        5.6257238212        2.9015690751
  C         9.5213871708        3.3951423844        2.7546641574
  H         9.6781834102        2.4889850124        3.3611002259
  C         9.9717014575        3.3327125426        1.2654156439
  O         9.7433909997        2.2978870870        0.6106042527
  O        10.4126453565        4.3404613389        0.7074655145
  C         7.9778870064        3.4141290132        2.7407921148
  H         7.6312435415        3.9870424218        1.8975762883
  H         7.6166225412        2.3798953826        2.5579612368
  C         7.2923987584        3.9490971046        4.0620238817
  H         7.5901633128        3.2902798378        4.8981930641
  C         7.3738333981        5.3555395615        4.2626047311
  O         7.0313020104        6.0156695394        3.1952425606
  O         7.6578254951        6.0062562997        5.4252240895
  C         5.7438159777        3.6645698198        3.9358616654
  H         5.3403006951        4.0901785727        3.0017736403
  H         5.2325814907        4.2399945157        4.7602908082
  C         5.3516512032        2.2198947444        4.2282659606
  H         6.1525812924        1.6556177129        3.6669663658
  C         5.5097178336        1.6275657564        5.7319841446
  O         6.0594001645        2.4361171844        6.6525769510
  O         5.0276226397        0.5629699003        6.0361690615
  C         3.9869352794        1.7032685569        3.7683662905
  H         3.9105999890        1.6851967024        2.7293255833
  H         3.8670574181        0.6161212322        4.1016164551
  C         2.8093519288        2.5804321577        4.3962096696
  H         3.1484894071        3.6422862828        4.4835107866
  C         1.7032396918        2.7344429934        3.3694075611
  O         1.9739639630        3.3891950026        2.3054386391
  O         0.4826041254        2.3345633538        3.6104530804
  C         2.3418563743        2.2488268713        5.8307056608
  H         2.0761660763        1.2056335055        5.7669634303
  H         3.1367648352        2.5002371193        6.5030934182
  H         1.4540109312        2.7994179640        6.0890553626
 Cu        19.9026644269        4.2523767691        6.9119663179
 Pb        13.3677820211        4.0206254794        6.3908538977
  O        20.7790330558        6.8075404212       10.7039624392
  H        21.1024244286        5.9507576273       10.9970748234
  H        21.0040319936        7.0121826496       11.6703380758
  O        18.9044148465        4.9460464777        8.7128618372
  H        18.9637138020        4.8670293236        9.6894725356
  H        19.1076577774        5.9288139909        8.6200639501
  O        14.8287869350        2.0148707038        7.5457520622
  H        15.2333276189        2.3856301862        8.3338993213
  H        14.8627831480        0.9326598098        7.5343028071
  O        12.0053600809        5.8486949975        8.0414903466
  H        12.7670702296        5.8992468996        8.6455936545
  H        11.9835143156        6.8730635032        7.5818622714
  O        19.7505551365        6.3201923200        7.0894026927
  H        20.6940794992        6.7317555325        7.1000491828
  H        19.5985173177        6.9563893627        6.2342932213
  O        20.9879619803        2.4114838569        6.9123952773
  H        21.9912902333        2.4980641088        7.0374308882
  H        20.5445694635        1.5751394722        7.1685191348
  O        18.2040479270        0.5769290361        5.1521134430
  H        18.3322498462       -0.4764421351        5.2108223263
  H        17.3611804097        0.6619935035        4.6188063448
  O        14.8137355190        6.0243364287        7.7044524990
  H        15.5268164255        5.8362829519        7.0478250377
  H        14.6611956933        7.0348609036        7.6453309492
  O        11.3056361478        1.6565149711        5.0474858073
  H        11.4074205150        0.6402654016        4.8874452395
  H        10.4295210355        1.7246638196        5.4818119367
  O        23.8521715279        4.9102604458        9.0039689908
  H        24.5162421798        4.6403901482        8.2740520841
  H        24.2749158615        5.8003911294        9.2174879099
  O         9.6050039895        4.5624959438        6.7903226080
  H         8.9432532214        3.8138615106        6.9453182908
  H         8.7210855050        5.0119265165        6.3422529346
  O        11.7424484320        7.7560973486        6.1843056524
  H        11.6435602481        8.7820151215        6.4596545173
  H        10.9820339611        7.5014576685        5.6426546513
  O        16.3892510259        6.0720229527        5.8191532791
  H        17.3654544168        6.0148948141        5.6444943679
  H        16.0241023502        6.9737143611        5.5236791840
  O        12.3854580508       -0.6863887046        7.6157294388
  H        11.6606743897       -0.8047228464        6.9927299197
  H        12.3364251470       -1.1435842685        8.3697636580
  O        19.3546945015        2.4713251683        9.0206733710
  H        19.2509538073        1.5465029172        9.2461125962
  H        19.4694804822        2.8823912056        9.8904229752
  O        20.5654659748        7.8699275417        5.2782733238
  H        21.3466836603        7.8147274992        4.6714103603
  H        20.1712992171        8.6878101923        4.8155820901
  O        14.0171884057        7.0355966733        3.3851958773
  H        14.7165561940        7.0759993982        2.7028605211
  H        13.4232188010        7.7616915840        3.2325884660
  O        12.1954081040        1.6478705595        9.0104692013
  H        12.6470853251        1.7411520443        9.9045571336
  H        11.2584019286        1.7180741313        9.2811414588
  O        14.0858658723        2.4043913609        9.8295567394
  H        14.4276641921        1.8029047061       10.5955685596
  H        14.3511533384        3.2848325533       10.2452314207
  O        16.0994473803        3.8414046815        9.2639693499
  H        17.0445980868        3.9791487463        8.9973088709
  H        15.7094317285        4.7056127072        9.0732933941
  O        14.3575107001        5.5601947542       10.2050474066
  H        14.1716968912        4.8435985524       10.8890387656
  H        14.7361019944        6.2398174433       10.7918348059
  O        21.5963495653        4.0409263246        9.5055597899
  H        22.2909015633        4.8107400809        9.4542920252
  H        22.0877191030        3.4358695261       10.1185818778
     166
 i =       45, time =       13.500, E =     -1042.4613616528
  C        27.7266657741        5.9268637312        6.4123960591
  O        28.1305489636        6.9681220329        7.0816648920
  O        28.2537211572        5.2485458606        5.4474464939
  C        26.3202904632        5.2469957955        6.5948027119
  H        26.3539269280        4.2368073151        6.1315427687
  H        25.8611690287        5.1669688397        7.5846734384
  C        25.2231198848        6.0311647124        5.6837801968
  H        24.2389986736        5.9607950795        6.0642745756
  H        25.5105926675        7.0780168721        5.5811145734
  C        25.2139136523        5.5954319664        4.2056687389
  H        26.1379485534        5.0435869225        4.0426882197
  C        25.0997244803        6.7545885265        3.1489338082
  O        24.5100691960        7.9613144876        3.6540645556
  O        25.4671943004        6.2033776964        1.7383389517
  C        24.1640125208        4.5184910975        3.8704572859
  H        24.1401495942        4.5031200149        2.8191879176
  H        24.2962337670        3.5974813026        4.3526716589
  C        22.7725049027        4.8671456221        4.3269292527
  H        22.6668795499        5.9113174369        4.3040279686
  C        22.5160001975        4.4107761703        5.7175764299
  O        21.6663877125        5.0067319800        6.6680658140
  O        23.3333511042        3.2665490701        6.1924119356
  C        21.6907594925        4.1872615175        3.3741969516
  H        22.2010473957        3.9814327424        2.4731241153
  H        21.4020991902        3.2354463302        3.8891838856
  C        20.5067017690        4.9818969855        3.1907978333
  H        20.3283125536        5.4733502281        4.1442869844
  C        20.7809244444        6.1496246475        2.3698580776
  O        21.2616398624        5.9868546550        1.0629309503
  O        20.5434661567        7.2462231672        2.8297054219
  C        19.2228778192        4.4303645331        2.7086034526
  H        19.3639848563        3.9989977906        1.7374975802
  H        18.5658386292        5.2327862455        2.5355435779
  C        18.5734895727        3.3870621965        3.5585392601
  H        19.1476399619        2.3986778360        3.4510417939
  C        18.6555486761        3.6986284119        5.0693450597
  O        18.6535508235        4.9189781123        5.3760727423
  O        18.8106990983        2.7424493570        5.9148020056
  C        17.0372930002        3.0770000851        3.2442513355
  H        16.9619811985        2.4853246147        2.3404805096
  H        16.6067113303        2.4983755282        4.0210597570
  C        16.1881942231        4.3611970984        3.2444109041
  H        16.8323906863        5.0237821303        3.7322199594
  C        15.9509690689        4.8575923937        1.8834225237
  O        16.2693544298        6.0442798728        1.7315482860
  O        15.3226336861        4.2112725891        0.9840176110
  C        14.8960085403        4.4105522147        3.9744637471
  H        15.1502351030        4.1730216248        5.0574809065
  H        14.5421984443        5.4270048732        3.9902507213
  C        14.2532646921        1.8733229579        3.9027993098
  O        14.1941806703        1.1665646696        2.9169841054
  O        14.5714774156        1.5821499396        5.1458381271
  C        13.8474139287        3.4528807020        3.5385197178
  H        13.9001746999        3.5786219773        2.4702919645
  C        12.3367255898        3.5135815583        3.7409417071
  H        11.9999911218        2.5287922904        3.1901251743
  H        11.9776865981        3.2882889441        4.7114465562
  C        11.6826752161        4.7804139622        3.3617668269
  H        11.9429826334        4.9092429147        2.3615788483
  C        11.8652126476        5.9110067517        4.2776314571
  O        12.1656888183        5.6713175437        5.5193824591
  O        11.6424306691        7.0572933408        3.9169959466
  C        10.0872473768        4.6659125441        3.4385622902
  H         9.7803593702        4.6980042570        4.5499683892
  H         9.7008935094        5.6295197064        2.8993865079
  C         9.5217955329        3.3959911216        2.7538972344
  H         9.6801755308        2.4938108901        3.3584177594
  C         9.9717896178        3.3358484594        1.2660157706
  O         9.7460132116        2.3030936103        0.6105137496
  O        10.4132928366        4.3434721519        0.7047652107
  C         7.9796087408        3.4137809580        2.7401705325
  H         7.6393559347        3.9911559872        1.8961412068
  H         7.6070875152        2.3800011706        2.5678846838
  C         7.2928819108        3.9492041233        4.0648350170
  H         7.5835941542        3.2860296868        4.8961925449
  C         7.3739770144        5.3511070705        4.2619074877
  O         7.0312970480        6.0133924100        3.1944097369
  O         7.6577455660        6.0077965371        5.4247014066
  C         5.7429252149        3.6684251283        3.9344860806
  H         5.3348523987        4.0896341803        3.0005629425
  H         5.2299453692        4.2434642910        4.7577026363
  C         5.3517766583        2.2242263461        4.2276510965
  H         6.1468656260        1.6603246567        3.6652448480
  C         5.5083815706        1.6279687307        5.7326562966
  O         6.0596474374        2.4377524023        6.6511524278
  O         5.0282651543        0.5621274355        6.0379365744
  C         3.9871605761        1.6985096997        3.7675311528
  H         3.9041743782        1.6842302240        2.7336351643
  H         3.8698644352        0.6069525195        4.1047133758
  C         2.8071291389        2.5787513567        4.3934835450
  H         3.1526012159        3.6331215625        4.4810350819
  C         1.7037348350        2.7343678379        3.3666780377
  O         1.9731694632        3.3899303260        2.3023428933
  O         0.4831384486        2.3436179357        3.6093968976
  C         2.3424575128        2.2529156332        5.8329795505
  H         2.0789021272        1.2125162970        5.7743354340
  H         3.1288253123        2.5109323695        6.4987002724
  H         1.4420477683        2.8004415211        6.0921631923
 Cu        19.9031605172        4.2518193096        6.9126671829
 Pb        13.3677020429        4.0205877013        6.3907980257
  O        20.7798086486        6.8135301706       10.7028491680
  H        21.0978991426        5.9445544362       10.9873779993
  H        21.0025760571        7.0181118548       11.6706224278
  O        18.9019521050        4.9432736812        8.7164171000
  H        18.9820340170        4.8646223560        9.6963478550
  H        19.1162212819        5.9318141465        8.6117845111
  O        14.8296802338        2.0124045705        7.5482894617
  H        15.2254544547        2.3878245574        8.3360490590
  H        14.8688252232        0.9221906606        7.5297068551
  O        12.0061471853        5.8559278219        8.0446478119
  H        12.7712079273        5.9009250371        8.6446789736
  H        12.0040146250        6.8852048789        7.5769873184
  O        19.7478205989        6.3179964832        7.0904013114
  H        20.6906211346        6.7311073817        7.1080569475
  H        19.6017526380        6.9567097196        6.2404196633
  O        20.9897198911        2.4102335901        6.9095202931
  H        21.9979020115        2.4916523323        7.0276761736
  H        20.5577334922        1.5679998669        7.1661091858
  O        18.2038618564        0.5739361986        5.1523683851
  H        18.3450747211       -0.4637719021        5.1872805900
  H        17.3454989307        0.6667121750        4.6174430906
  O        14.8145447576        6.0176870487        7.7052835302
  H        15.5205129492        5.8352284670        7.0534804442
  H        14.6576949402        7.0336804138        7.6430972452
  O        11.3044356519        1.6675574119        5.0455308211
  H        11.4099403482        0.6472524181        4.8958963997
  H        10.4263858580        1.7248641307        5.4819125361
  O        23.8543955300        4.9093708189        9.0052534527
  H        24.5180759694        4.6422039465        8.2438104498
  H        24.2818283514        5.8165789547        9.2211622377
  O         9.6037685929        4.5667114471        6.7921400447
  H         8.9487256381        3.8220721258        6.9442204141
  H         8.7265488253        5.0054064146        6.3271118396
  O        11.7429403290        7.7603140575        6.1904937309
  H        11.6313695197        8.7936131193        6.4352713644
  H        10.9914502085        7.4905800325        5.6483126225
  O        16.3890516723        6.0751167865        5.8173857062
  H        17.3687181257        6.0126987418        5.6472896462
  H        16.0277242104        6.9842104109        5.5221982970
  O        12.3880261689       -0.6952872448        7.6159179189
  H        11.6524106393       -0.7929839110        6.9951669264
  H        12.3385916693       -1.1517077605        8.3762611231
  O        19.3541005291        2.4729107175        9.0226465106
  H        19.2516391266        1.5446085141        9.2484272993
  H        19.4770362062        2.8766165489        9.8896040909
  O        20.5656251633        7.8688062545        5.2794305216
  H        21.3373796473        7.8074006893        4.6631512695
  H        20.1733109290        8.6883024031        4.8104970760
  O        14.0192221658        7.0398141959        3.3833507757
  H        14.7213674416        7.0895835789        2.6959455858
  H        13.4033220470        7.7588238295        3.2267927701
  O        12.1919718671        1.6533374514        9.0097517407
  H        12.6331595530        1.7420598680        9.9081813985
  H        11.2587551703        1.7248278404        9.2759490155
  O        14.0860360337        2.4007416400        9.8358890297
  H        14.4309463687        1.7948935627       10.5995911685
  H        14.3581221005        3.2840293290       10.2491684590
  O        16.1011534926        3.8411841583        9.2628927149
  H        17.0455644326        3.9746321615        8.9840666440
  H        15.7108181275        4.7043265125        9.0761113248
  O        14.3563686404        5.5620467380       10.2058970200
  H        14.1879915561        4.8291971239       10.8839114128
  H        14.7300534486        6.2335504351       10.7996987730
  O        21.5939726697        4.0404082403        9.5067297830
  H        22.3000890625        4.8046508152        9.4460613341
  H        22.0914605575        3.4406530467       10.1200607312
     166
 i =       46, time =       13.800, E =     -1042.4749662430
  C        27.7256753310        5.9266762382        6.4120852726
  O        28.1305723241        6.9710404364        7.0803385912
  O        28.2552167900        5.2471491343        5.4464175746
  C        26.3219371264        5.2451553489        6.5968310778
  H        26.3544707089        4.2356575952        6.1378396716
  H        25.8584560252        5.1518952979        7.5893055736
  C        25.2224085635        6.0272306731        5.6877369521
  H        24.2352650641        5.9524666255        6.0752133780
  H        25.5097918240        7.0887887379        5.5883523976
  C        25.2162947704        5.6006880837        4.2021378899
  H        26.1373015917        5.0297017140        4.0466474281
  C        25.0996233940        6.7534957690        3.1528253978
  O        24.5086609411        7.9593871836        3.6567421964
  O        25.4683969366        6.1949840683        1.7350632359
  C        24.1677339396        4.5188022688        3.8706118316
  H        24.1380697047        4.5049233943        2.8159620055
  H        24.3000829593        3.5886266322        4.3555635838
  C        22.7729210166        4.8664026021        4.3241817398
  H        22.6664193866        5.9184835383        4.2976230935
  C        22.5171002025        4.4100049275        5.7212445268
  O        21.6669531757        5.0091937795        6.6693580243
  O        23.3368547593        3.2671461528        6.1921813846
  C        21.6895830386        4.1855868884        3.3723844999
  H        22.2059740784        3.9806772712        2.4753377431
  H        21.4094843911        3.2431850850        3.8924773146
  C        20.5066491446        4.9781828094        3.1919791627
  H        20.3299273106        5.4722286245        4.1371653120
  C        20.7826896130        6.1478625284        2.3710066784
  O        21.2629637885        5.9834249782        1.0635766940
  O        20.5431112241        7.2440375888        2.8289704960
  C        19.2236387122        4.4309228160        2.7116210449
  H        19.3582386106        4.0095522009        1.7382036544
  H        18.5682746730        5.2292312510        2.5357949011
  C        18.5746937705        3.3867129198        3.5587680322
  H        19.1380144284        2.4056548390        3.4559684750
  C        18.6575672895        3.6971526638        5.0672711714
  O        18.6491385664        4.9177969983        5.3731675259
  O        18.8085693931        2.7364370583        5.9138969457
  C        17.0367695665        3.0773161001        3.2463907492
  H        16.9657279175        2.4753327971        2.3342135295
  H        16.6099532176        2.5030650821        4.0215078545
  C        16.1870776939        4.3624378089        3.2437409299
  H        16.8252227760        5.0187425627        3.7307756588
  C        15.9520227650        4.8525264491        1.8839089784
  O        16.2696860890        6.0393481384        1.7303508875
  O        15.3229817383        4.2104219671        0.9824407626
  C        14.8945763134        4.4135096252        3.9737706866
  H        15.1549634618        4.1731295676        5.0544891766
  H        14.5518937941        5.4290537375        3.9899232626
  C        14.2528420041        1.8695906217        3.9036409340
  O        14.1950711988        1.1670097311        2.9137447919
  O        14.5697091002        1.5783830381        5.1434161444
  C        13.8479769087        3.4515723900        3.5395046224
  H        13.9046413256        3.5753378063        2.4695361450
  C        12.3380814176        3.5137828044        3.7418603331
  H        12.0053373225        2.5326269024        3.1852140198
  H        11.9765392715        3.2917175231        4.7025817750
  C        11.6817263177        4.7803758317        3.3607370502
  H        11.9402734031        4.8980900230        2.3540748823
  C        11.8677582178        5.9076306994        4.2780901940
  O        12.1645094020        5.6741953979        5.5181304367
  O        11.6408813962        7.0562478809        3.9135755679
  C        10.0885314415        4.6672390603        3.4408379946
  H         9.7774843376        4.7021511939        4.5557395600
  H         9.7034053014        5.6299201545        2.8983015411
  C         9.5213708866        3.3970003949        2.7532572330
  H         9.6825593489        2.4981276010        3.3582978926
  C         9.9718868810        3.3384737585        1.2670850765
  O         9.7490312073        2.3089138855        0.6100216817
  O        10.4141166027        4.3465688572        0.7022135409
  C         7.9805952622        3.4132384380        2.7395287097
  H         7.6442393694        3.9963792144        1.8940257041
  H         7.5994979948        2.3803728670        2.5789499291
  C         7.2924911871        3.9480623850        4.0675451634
  H         7.5774366219        3.2832879661        4.8934396594
  C         7.3738834084        5.3474150100        4.2609112636
  O         7.0318767669        6.0104693812        3.1935458562
  O         7.6572711732        6.0089367982        5.4234750860
  C         5.7426348797        3.6726819316        3.9328701411
  H         5.3280251827        4.0904661178        2.9993149974
  H         5.2266265129        4.2496903264        4.7557505142
  C         5.3514552401        2.2289885957        4.2271424667
  H         6.1402355569        1.6646939851        3.6638711822
  C         5.5071027530        1.6285946652        5.7335962501
  O         6.0595291722        2.4392390528        6.6498406996
  O         5.0279805814        0.5608632610        6.0400514555
  C         3.9865288339        1.6939339166        3.7670041071
  H         3.8989276225        1.6841545205        2.7367978921
  H         3.8723081563        0.6000902422        4.1065528243
  C         2.8052138641        2.5773817131        4.3908153398
  H         3.1581430455        3.6225735399        4.4781568996
  C         1.7036697358        2.7342873815        3.3647084814
  O         1.9719771306        3.3906485652        2.2990394696
  O         0.4838476333        2.3532030593        3.6086536983
  C         2.3423231608        2.2569988595        5.8345325625
  H         2.0807797464        1.2179630067        5.7837313227
  H         3.1216875850        2.5211889861        6.4956664452
  H         1.4302512404        2.8020927100        6.0954962458
 Cu        19.9037211102        4.2513480416        6.9134127883
 Pb        13.3675874632        4.0205988811        6.3906300889
  O        20.7803727276        6.8199648306       10.7015630336
  H        21.0955707764        5.9380860011       10.9784558158
  H        21.0014318891        7.0237565996       11.6673328233
  O        18.9006466819        4.9404854054        8.7198887737
  H        19.0006383945        4.8611466921        9.7040125199
  H        19.1226743627        5.9343717351        8.6031789590
  O        14.8306590339        2.0096163699        7.5506340004
  H        15.2159466103        2.3929407059        8.3382521548
  H        14.8755487068        0.9112000574        7.5224707654
  O        12.0069125954        5.8638843742        8.0478272537
  H        12.7757290599        5.9010410105        8.6437556338
  H        12.0219057773        6.8989687105        7.5742901817
  O        19.7450259057        6.3156351007        7.0913763612
  H        20.6858608464        6.7287055119        7.1173250502
  H        19.6058194431        6.9550819384        6.2464061223
  O        20.9918300594        2.4086983931        6.9067382129
  H        22.0033652448        2.4828849804        7.0168090813
  H        20.5705361578        1.5603632993        7.1657337734
  O        18.2033888100        0.5713644096        5.1521364012
  H        18.3552953676       -0.4481647839        5.1654280718
  H        17.3291674223        0.6673865111        4.6188983663
  O        14.8149959632        6.0114216364        7.7050971333
  H        15.5176065966        5.8348992924        7.0570056605
  H        14.6556338693        7.0302230998        7.6370942773
  O        11.3033250866        1.6782488888        5.0429642076
  H        11.4126534409        0.6526864978        4.9011821142
  H        10.4250836363        1.7234818051        5.4818846083
  O        23.8570060157        4.9083327370        9.0068249291
  H        24.5182427609        4.6425880312        8.2148777354
  H        24.2869473548        5.8285041583        9.2255973189
  O         9.6024376227        4.5699971386        6.7937889360
  H         8.9562498968        3.8300681990        6.9411273571
  H         8.7311674101        4.9999550160        6.3127018898
  O        11.7432999182        7.7652303192        6.1973544317
  H        11.6220921569        8.8020542310        6.4117128916
  H        10.9987729557        7.4807906927        5.6492287760
  O        16.3882188134        6.0786057312        5.8155612539
  H        17.3712927344        6.0083874656        5.6490252334
  H        16.0321366557        6.9943679014        5.5206522354
  O        12.3905944949       -0.7045365050        7.6155544602
  H        11.6461606687       -0.7811003522        6.9991695353
  H        12.3410081834       -1.1598122231        8.3847755745
  O        19.3536450861        2.4751094090        9.0243108856
  H        19.2513040600        1.5424745936        9.2530560052
  H        19.4853930011        2.8721179335        9.8905460058
  O        20.5657255508        7.8682123452        5.2798451366
  H        21.3275838447        7.7988060015        4.6559691546
  H        20.1752636288        8.6907627465        4.8060694952
  O        14.0211267502        7.0446997137        3.3818518502
  H        14.7243383051        7.1039192918        2.6879083943
  H        13.3867810932        7.7560575557        3.2200389576
  O        12.1874526488        1.6588392120        9.0091251202
  H        12.6192783900        1.7394636336        9.9127178736
  H        11.2583421855        1.7311236466        9.2680577277
  O        14.0863633776        2.3970546834        9.8424295511
  H        14.4324388913        1.7838670230       10.6042496191
  H        14.3670011532        3.2822616331       10.2529418532
  O        16.1027909786        3.8411193288        9.2620063900
  H        17.0468081865        3.9718774115        8.9742251191
  H        15.7115084219        4.7005613768        9.0803598375
  O        14.3550671163        5.5641391225       10.2073801616
  H        14.2057999353        4.8143882207       10.8782619122
  H        14.7270971001        6.2266936891       10.8086692884
  O        21.5915976739        4.0395717410        9.5080898907
  H        22.3088401507        4.7977013210        9.4368413331
  H        22.0970651711        3.4444671287       10.1218002633
     166
 i =       47, time =       14.100, E =     -1042.4882851567
  C        27.7251322636        5.9262825235        6.4117555580
  O        28.1314317457        6.9742283655        7.0789630312
  O        28.2564764612        5.2459391439        5.4454166709
  C        26.3229426094        5.2429167751        6.5988933750
  H        26.3556266902        4.2339251120        6.1402131382
  H        25.8539191619        5.1394150738        7.5928510709
  C        25.2221053252        6.0240417457        5.6911577484
  H        24.2307783330        5.9447334625        6.0847377552
  H        25.5089185307        7.0984747650        5.5933476159
  C        25.2189043646        5.6055533040        4.1990113451
  H        26.1373617472        5.0171106002        4.0505956639
  C        25.0998127211        6.7532875916        3.1571358751
  O        24.5070667813        7.9568207388        3.6589439388
  O        25.4697398185        6.1863842269        1.7319266742
  C        24.1718188556        4.5195571491        3.8704689144
  H        24.1386636038        4.5072305859        2.8119576069
  H        24.3057865686        3.5782343465        4.3584771421
  C        22.7733018888        4.8655797087        4.3219319679
  H        22.6653893440        5.9291802244        4.2909282815
  C        22.5187648614        4.4095906021        5.7254693158
  O        21.6671838672        5.0114152089        6.6708251323
  O        23.3398119803        3.2678170896        6.1920674768
  C        21.6887147563        4.1840023963        3.3711791243
  H        22.2108774706        3.9806722164        2.4779529543
  H        21.4148280572        3.2512595555        3.8953909958
  C        20.5067164928        4.9748157812        3.1918808726
  H        20.3304074549        5.4691934368        4.1298256959
  C        20.7848063124        6.1465619978        2.3718001295
  O        21.2639169306        5.9796309593        1.0642386953
  O        20.5427299829        7.2416058169        2.8286249977
  C        19.2242799618        4.4311788022        2.7150391513
  H        19.3523150303        4.0197496972        1.7381239873
  H        18.5692100476        5.2284781337        2.5376525971
  C        18.5749929826        3.3864341933        3.5584811922
  H        19.1277965097        2.4158419361        3.4621567543
  C        18.6591308362        3.6962237662        5.0648836376
  O        18.6444989785        4.9168772162        5.3702364540
  O        18.8061949251        2.7300713512        5.9127431274
  C        17.0363765373        3.0785997770        3.2480659125
  H        16.9672973286        2.4644762188        2.3241227716
  H        16.6115916276        2.5026885927        4.0233395062
  C        16.1861493382        4.3633822510        3.2422762439
  H        16.8208708537        5.0144941838        3.7311095101
  C        15.9527144152        4.8470955689        1.8837247715
  O        16.2697879429        6.0340248722        1.7286218724
  O        15.3236855734        4.2097381107        0.9804675565
  C        14.8934619796        4.4162780117        3.9732885395
  H        15.1595009971        4.1731753189        5.0514633489
  H        14.5625124323        5.4305180669        3.9891888837
  C        14.2525160161        1.8650554272        3.9043695100
  O        14.1958350191        1.1675010585        2.9105340574
  O        14.5682694804        1.5755061396        5.1416527824
  C        13.8483427019        3.4506189876        3.5409033465
  H        13.9104205899        3.5720648161        2.4664498772
  C        12.3389104708        3.5138085739        3.7422536536
  H        12.0109823092        2.5356051067        3.1791246095
  H        11.9768454474        3.2937888053        4.6953414431
  C        11.6803913729        4.7798816122        3.3605306315
  H        11.9418300775        4.8873606437        2.3471436289
  C        11.8704748406        5.9049627006        4.2784909458
  O        12.1635187050        5.6765393430        5.5165600174
  O        11.6396785402        7.0544647849        3.9094283648
  C        10.0901645424        4.6684380393        3.4428187091
  H         9.7754160890        4.7025797820        4.5610561600
  H         9.7041855967        5.6303789606        2.8979947143
  C         9.5205359799        3.3983642210        2.7530307207
  H         9.6851679927        2.5001978581        3.3568488407
  C         9.9724397560        3.3402649757        1.2681277836
  O         9.7521544834        2.3149320531        0.6090227474
  O        10.4151114528        4.3502255449        0.6996604680
  C         7.9822957412        3.4121509246        2.7387831552
  H         7.6497288496        3.9998045388        1.8910458636
  H         7.5930043492        2.3803977833        2.5885344297
  C         7.2928760806        3.9465685984        4.0705090702
  H         7.5721200482        3.2822447931        4.8900393632
  C         7.3743514538        5.3438959398        4.2594631196
  O         7.0325735078        6.0080152922        3.1924596103
  O         7.6570176903        6.0092282352        5.4215530955
  C         5.7416744137        3.6769247498        3.9317903016
  H         5.3219695684        4.0918451785        2.9979131152
  H         5.2212224374        4.2585552931        4.7536316084
  C         5.3510525082        2.2334426317        4.2265356962
  H         6.1328328652        1.6679178834        3.6645658777
  C         5.5058040827        1.6299620877        5.7347121923
  O         6.0592187239        2.4408936376        6.6487882322
  O         5.0280645280        0.5598770282        6.0425918226
  C         3.9862080933        1.6892730927        3.7667970684
  H         3.8932299031        1.6827765490        2.7383263757
  H         3.8729100775        0.5939601772        4.1077374475
  C         2.8029107445        2.5749652178        4.3878437792
  H         3.1646037776        3.6145147304        4.4755378816
  C         1.7029878527        2.7344324613        3.3620016187
  O         1.9706137977        3.3915325111        2.2960060294
  O         0.4848584049        2.3624535765        3.6080102378
  C         2.3423148862        2.2610330893        5.8355805600
  H         2.0819510972        1.2227065602        5.7963181076
  H         3.1146178467        2.5312679238        6.4946389130
  H         1.4204212805        2.8035812653        6.0974884178
 Cu        19.9042961175        4.2512601461        6.9140600233
 Pb        13.3675812053        4.0207144714        6.3904419806
  O        20.7810306932        6.8259343782       10.6998529932
  H        21.0924163770        5.9337986715       10.9696681481
  H        21.0019555483        7.0311790046       11.6650207802
  O        18.8991013051        4.9376026526        8.7234604896
  H        19.0187608996        4.8564962696        9.7100838931
  H        19.1285769755        5.9327289296        8.5936765204
  O        14.8313372304        2.0065763572        7.5530520180
  H        15.2084951145        2.3960192154        8.3423743562
  H        14.8814680357        0.9033049415        7.5155568476
  O        12.0076987483        5.8716266592        8.0513115651
  H        12.7781642362        5.9032453962        8.6440227474
  H        12.0399258561        6.9103819754        7.5722633724
  O        19.7420443162        6.3133190843        7.0919801416
  H        20.6809407766        6.7245899289        7.1287538456
  H        19.6073649358        6.9522361579        6.2515788002
  O        20.9941386406        2.4074199030        6.9041681664
  H        22.0071665184        2.4730751414        7.0062862557
  H        20.5860228792        1.5518704955        7.1658293825
  O        18.2034753826        0.5693086786        5.1517084809
  H        18.3645079257       -0.4364590435        5.1418034894
  H        17.3130932468        0.6648494449        4.6192092224
  O        14.8150393240        6.0050203966        7.7051284499
  H        15.5140399091        5.8364310933        7.0597324711
  H        14.6523433805        7.0246816430        7.6279700023
  O        11.3023959288        1.6885571725        5.0410467273
  H        11.4151121359        0.6593379411        4.9064805164
  H        10.4259768016        1.7199012991        5.4827482556
  O        23.8599762784        4.9073658848        9.0084094413
  H        24.5169612302        4.6451710713        8.1895557135
  H        24.2939582778        5.8405320153        9.2309746058
  O         9.6011474865        4.5737463851        6.7949820641
  H         8.9640624209        3.8394777004        6.9416659921
  H         8.7365618415        4.9951743356        6.2961134186
  O        11.7441068199        7.7702747614        6.2032689486
  H        11.6119603265        8.8101605742        6.3883508546
  H        11.0049474364        7.4723024960        5.6496205830
  O        16.3879117975        6.0816874396        5.8138185975
  H        17.3733402778        6.0031085884        5.6480655229
  H        16.0373556732        7.0030639924        5.5190049292
  O        12.3928450285       -0.7133970933        7.6148833073
  H        11.6418871081       -0.7711451386        7.0033194557
  H        12.3435695080       -1.1719137642        8.3964406274
  O        19.3532647798        2.4764152820        9.0258305810
  H        19.2493844548        1.5420411537        9.2582806739
  H        19.4952254424        2.8681198283        9.8921394941
  O        20.5661906811        7.8675962528        5.2801812005
  H        21.3214097230        7.7907139638        4.6452181543
  H        20.1756366155        8.6927624038        4.8040414798
  O        14.0232243966        7.0492598777        3.3815060836
  H        14.7262547719        7.1173809464        2.6810621957
  H        13.3707440959        7.7547158388        3.2126606587
  O        12.1830141353        1.6639793623        9.0081035943
  H        12.6034433028        1.7344825692        9.9158255881
  H        11.2589012402        1.7361222825        9.2606840268
  O        14.0871050907        2.3935086993        9.8488969552
  H        14.4332578236        1.7730743027       10.6091999910
  H        14.3784916137        3.2797819731       10.2533860383
  O        16.1037429657        3.8408518909        9.2611610534
  H        17.0463229854        3.9678180498        8.9631688958
  H        15.7144581383        4.6983042653        9.0824609546
  O        14.3535314834        5.5660814960       10.2084162514
  H        14.2228025558        4.7990759268       10.8703134006
  H        14.7241600024        6.2197251265       10.8185266014
  O        21.5890363926        4.0392316049        9.5095414828
  H        22.3167634666        4.7897271715        9.4274871099
  H        22.1012006086        3.4480408952       10.1221044220
     166
 i =       48, time =       14.400, E =     -1042.5022180152
  C        27.7251060027        5.9259507455        6.4112197249
  O        28.1324587111        6.9772759955        7.0773450924
  O        28.2578027332        5.2446499557        5.4443970323
  C        26.3230848720        5.2408758357        6.6012731946
  H        26.3580521814        4.2323137157        6.1426706073
  H        25.8505394972        5.1278210045        7.5960498037
  C        25.2215645152        6.0216116628        5.6943207515
  H        24.2264837151        5.9360085245        6.0952588189
  H        25.5077782938        7.1105423375        5.5985275312
  C        25.2216144360        5.6101909896        4.1960888266
  H        26.1353992573        5.0046884882        4.0539467494
  C        25.1000164325        6.7537886421        3.1614238933
  O        24.5055743525        7.9532899222        3.6615841555
  O        25.4708384012        6.1777675816        1.7294783258
  C        24.1758466796        4.5207735388        3.8700551781
  H        24.1395409560        4.5133126323        2.8084304965
  H        24.3121508881        3.5672015416        4.3599726425
  C        22.7732737292        4.8645869750        4.3196539716
  H        22.6638146611        5.9418864679        4.2835711189
  C        22.5198214971        4.4095052963        5.7300176553
  O        21.6678118019        5.0138070750        6.6720967638
  O        23.3427380186        3.2686747134        6.1916293695
  C        21.6878827403        4.1828181138        3.3702713748
  H        22.2153012178        3.9767788659        2.4812669474
  H        21.4210200993        3.2579284266        3.8977161605
  C        20.5064277550        4.9714739814        3.1916756164
  H        20.3273619910        5.4656914516        4.1234172125
  C        20.7875523709        6.1449438688        2.3721164772
  O        21.2647023877        5.9754737104        1.0653105006
  O        20.5418827261        7.2394260733        2.8283313138
  C        19.2243902671        4.4311904910        2.7183236219
  H        19.3486821136        4.0318966437        1.7388257108
  H        18.5665163956        5.2283381068        2.5414753619
  C        18.5751462532        3.3857875329        3.5581559144
  H        19.1207004735        2.4234144202        3.4662237359
  C        18.6599191875        3.6953353236        5.0626360189
  O        18.6395583812        4.9156834381        5.3674960601
  O        18.8036467141        2.7239860486        5.9117158747
  C        17.0357522115        3.0788988100        3.2493904573
  H        16.9693126269        2.4552334697        2.3168541753
  H        16.6150996815        2.5011569890        4.0241273734
  C        16.1846766393        4.3641465107        3.2412086572
  H        16.8198436400        5.0101324544        3.7331062014
  C        15.9524511930        4.8421130003        1.8837799058
  O        16.2697395402        6.0287623023        1.7268495093
  O        15.3249758141        4.2084327663        0.9777407247
  C        14.8929092831        4.4191180452        3.9728357456
  H        15.1628047509        4.1729085395        5.0467001576
  H        14.5710038630        5.4304190475        3.9896884460
  C        14.2524994101        1.8599021614        3.9054979881
  O        14.1963344669        1.1685797407        2.9077403397
  O        14.5670021864        1.5726623455        5.1398605658
  C        13.8483704779        3.4493442960        3.5425297851
  H        13.9171147616        3.5680603607        2.4630737245
  C        12.3396820798        3.5138486906        3.7425909578
  H        12.0151542705        2.5363089711        3.1738572969
  H        11.9751901406        3.2958669403        4.6900817914
  C        11.6786593455        4.7790869515        3.3599912792
  H        11.9428312902        4.8777075410        2.3387289279
  C        11.8732806712        5.9029052669        4.2792110143
  O        12.1631081306        5.6790485406        5.5147126056
  O        11.6386249801        7.0531811143        3.9053648215
  C        10.0918075029        4.6699095277        3.4448765546
  H         9.7759442412        4.7040032030        4.5632939841
  H         9.7069460159        5.6275411650        2.8997403219
  C         9.5195930648        3.3994975029        2.7525473928
  H         9.6882571455        2.5010590160        3.3536599343
  C         9.9724172501        3.3421564459        1.2693270237
  O         9.7552655180        2.3206883408        0.6084418705
  O        10.4161786848        4.3542401466        0.6971682144
  C         7.9836326826        3.4111759065        2.7381746101
  H         7.6559478638        4.0041049155        1.8905557608
  H         7.5875618342        2.3833743075        2.5954842119
  C         7.2932679971        3.9443911429        4.0726713226
  H         7.5669121332        3.2834987089        4.8888331493
  C         7.3749719990        5.3406489604        4.2576237872
  O         7.0331474680        6.0057455780        3.1920292695
  O         7.6568879121        6.0095507956        5.4197546018
  C         5.7407352357        3.6806395371        3.9313842512
  H         5.3160513565        4.0911158351        2.9946423243
  H         5.2156705359        4.2682579051        4.7489097660
  C         5.3511807314        2.2372076659        4.2259852060
  H         6.1253922331        1.6683443473        3.6645096862
  C         5.5044222027        1.6314167110        5.7359273497
  O         6.0585662046        2.4424614663        6.6469524285
  O         5.0278940918        0.5583479290        6.0453257055
  C         3.9859120312        1.6850340721        3.7664744862
  H         3.8868825311        1.6824621292        2.7365624539
  H         3.8737203120        0.5879886975        4.1080834984
  C         2.8005628561        2.5728448859        4.3849821001
  H         3.1723601414        3.6060028041        4.4719783935
  C         1.7027772013        2.7349671251        3.3597782827
  O         1.9686210746        3.3926005427        2.2932407042
  O         0.4862277902        2.3714798871        3.6070779140
  C         2.3423097763        2.2652999775        5.8360080062
  H         2.0847992301        1.2286258107        5.8084737332
  H         3.1080527589        2.5419730647        6.4939650185
  H         1.4118970013        2.8082772170        6.0979086246
 Cu        19.9051119740        4.2513529868        6.9147783619
 Pb        13.3675143816        4.0207391781        6.3903421549
  O        20.7820353876        6.8320246037       10.6973062159
  H        21.0920445613        5.9293609935       10.9598737459
  H        21.0029573486        7.0398067136       11.6632274595
  O        18.8980727631        4.9349964969        8.7272956399
  H        19.0361890894        4.8517284046        9.7147863263
  H        19.1353811556        5.9261231744        8.5856498054
  O        14.8325206741        2.0032162953        7.5550109706
  H        15.1998007963        2.3994767384        8.3465944288
  H        14.8841645198        0.8962044924        7.5101948849
  O        12.0089964811        5.8791066603        8.0545762295
  H        12.7804276765        5.9081088595        8.6443381048
  H        12.0569662857        6.9232909716        7.5716354297
  O        19.7390653702        6.3111751550        7.0920124893
  H        20.6783317218        6.7196996534        7.1421553985
  H        19.6103582836        6.9480822060        6.2571214353
  O        20.9961344764        2.4064178233        6.9022601131
  H        22.0096594843        2.4634808969        6.9940364033
  H        20.6023535134        1.5447400331        7.1676337706
  O        18.2035582657        0.5675502851        5.1505841461
  H        18.3746584639       -0.4286392745        5.1186861228
  H        17.3001515757        0.6579214025        4.6219859811
  O        14.8143814078        5.9990709181        7.7044622424
  H        15.5114479214        5.8394896798        7.0590007830
  H        14.6495148915        7.0179464234        7.6191021748
  O        11.3009648621        1.6987104923        5.0395972172
  H        11.4179706389        0.6641723095        4.9143411368
  H        10.4258126483        1.7190579745        5.4836355910
  O        23.8625900065        4.9068304750        9.0103104244
  H        24.5152801419        4.6494846450        8.1666462612
  H        24.3017858457        5.8511949269        9.2360665739
  O         9.5998274961        4.5777591158        6.7963582844
  H         8.9721174129        3.8479367549        6.9454018098
  H         8.7437148177        4.9897520767        6.2783515509
  O        11.7453275640        7.7759432668        6.2090816128
  H        11.6017559946        8.8198415288        6.3626794752
  H        11.0106989048        7.4643660898        5.6498224248
  O        16.3875630170        6.0841648523        5.8121997203
  H        17.3773503941        5.9953286695        5.6471132793
  H        16.0420820492        7.0120341189        5.5137596039
  O        12.3949982413       -0.7220015298        7.6143917165
  H        11.6367034729       -0.7638971394        7.0086070222
  H        12.3453589218       -1.1825920116        8.4057198934
  O        19.3535346818        2.4782380884        9.0269496303
  H        19.2455335039        1.5417987945        9.2617472319
  H        19.5047982846        2.8635856386        9.8949906623
  O        20.5664031986        7.8675628185        5.2803734331
  H        21.3145083822        7.7814871299        4.6359720345
  H        20.1770731435        8.6954440030        4.8022161858
  O        14.0252980769        7.0532989192        3.3811209013
  H        14.7266333687        7.1289150274        2.6749148301
  H        13.3528233353        7.7551190981        3.2040492184
  O        12.1787251880        1.6691730801        9.0072401577
  H        12.5891949249        1.7281284263        9.9189887152
  H        11.2563787590        1.7408802502        9.2541423252
  O        14.0887787529        2.3899686971        9.8556188194
  H        14.4351501011        1.7635961130       10.6107116157
  H        14.3890697416        3.2774004621       10.2548636231
  O        16.1048474324        3.8408113510        9.2603936394
  H        17.0452762565        3.9655442537        8.9532964211
  H        15.7177125154        4.6996010488        9.0862200508
  O        14.3519144022        5.5684304922       10.2096423066
  H        14.2386214852        4.7865083658       10.8627610052
  H        14.7232491296        6.2124527637       10.8253878023
  O        21.5867042066        4.0383433576        9.5110531329
  H        22.3198503930        4.7787027780        9.4170055403
  H        22.1048515817        3.4495225490       10.1206865891
     166
 i =       49, time =       14.700, E =     -1042.5172114548
  C        27.7253011751        5.9253241253        6.4113200192
  O        28.1328818462        6.9806204995        7.0754708861
  O        28.2586587098        5.2437161993        5.4436288485
  C        26.3228492645        5.2388912753        6.6041160022
  H        26.3600834260        4.2288460892        6.1465152078
  H        25.8470532664        5.1141338702        7.5996340566
  C        25.2214123637        6.0203581608        5.6976192985
  H        24.2227810138        5.9289351294        6.1047546607
  H        25.5056159558        7.1226328521        5.6041684926
  C        25.2235831895        5.6144451760        4.1930472822
  H        26.1352289563        4.9947832997        4.0578801270
  C        25.1003074835        6.7545652883        3.1654666095
  O        24.5042460879        7.9497852740        3.6643103948
  O        25.4710702807        6.1700591990        1.7272817599
  C        24.1792765382        4.5222236862        3.8699355344
  H        24.1394094250        4.5168958257        2.8037741941
  H        24.3173267269        3.5534892318        4.3615592314
  C        22.7735513694        4.8643342917        4.3172237351
  H        22.6622956165        5.9554011172        4.2761951968
  C        22.5210021429        4.4095250367        5.7356008528
  O        21.6683076759        5.0160825839        6.6729822618
  O        23.3451694105        3.2694097034        6.1910881146
  C        21.6869832764        4.1810525856        3.3690585393
  H        22.2195405686        3.9744197180        2.4833751717
  H        21.4269448048        3.2625464557        3.9015077667
  C        20.5059122990        4.9685606502        3.1923768861
  H        20.3245407390        5.4630391743        4.1189392031
  C        20.7895150543        6.1423296246        2.3719537901
  O        21.2651280020        5.9714638938        1.0672686930
  O        20.5407528529        7.2376566476        2.8281336140
  C        19.2246217357        4.4315114175        2.7210977633
  H        19.3459702567        4.0421882346        1.7401906977
  H        18.5635402457        5.2285813269        2.5455894639
  C        18.5752356898        3.3856103366        3.5582140145
  H        19.1168700260        2.4312549206        3.4700962726
  C        18.6606991674        3.6943590413        5.0604749665
  O        18.6349193296        4.9147237081        5.3646689892
  O        18.8011376450        2.7176025115        5.9104357093
  C        17.0353791079        3.0782944889        3.2510716932
  H        16.9728477260        2.4491085347        2.3110617138
  H        16.6184795845        2.4972065981        4.0267848447
  C        16.1830570976        4.3643960053        3.2402957728
  H        16.8214646802        5.0053502830        3.7380383281
  C        15.9525543792        4.8371763715        1.8831310210
  O        16.2690602625        6.0236709070        1.7253142517
  O        15.3258758034        4.2068103127        0.9748443071
  C        14.8919531168        4.4217619719        3.9725818599
  H        15.1651335326        4.1720664307        5.0399830960
  H        14.5774371680        5.4301275715        3.9883424304
  C        14.2525950257        1.8545219987        3.9060100963
  O        14.1965321220        1.1702192734        2.9050370711
  O        14.5659527758        1.5698466919        5.1381970536
  C        13.8483908804        3.4480907808        3.5445050114
  H        13.9227621511        3.5632122400        2.4600657462
  C        12.3407465232        3.5136982040        3.7429781642
  H        12.0191331599        2.5392742746        3.1724990865
  H        11.9742026938        3.2972388391        4.6859528888
  C        11.6769306448        4.7784529413        3.3597891309
  H        11.9408223975        4.8682071774        2.3270568358
  C        11.8758700574        5.9014464935        4.2796510988
  O        12.1625512006        5.6814843279        5.5129192135
  O        11.6370378954        7.0520525238        3.9017569331
  C        10.0937226512        4.6720620436        3.4467470298
  H         9.7765166156        4.7045861624        4.5637631916
  H         9.7070101177        5.6237153416        2.9011821057
  C         9.5190673635        3.4006146724        2.7517310959
  H         9.6906736129        2.5012244804        3.3503022114
  C         9.9723088026        3.3449885384        1.2713358959
  O         9.7579397332        2.3261940127        0.6080091542
  O        10.4178190632        4.3582682907        0.6949556355
  C         7.9848974162        3.4102026836        2.7385846342
  H         7.6621495468        4.0098767942        1.8896480577
  H         7.5831156853        2.3841121280        2.6041620688
  C         7.2938288994        3.9420597244        4.0754060217
  H         7.5633688889        3.2843738973        4.8879466705
  C         7.3753495062        5.3371562708        4.2551693923
  O         7.0341324055        6.0031864671        3.1912969343
  O         7.6560129067        6.0099745077        5.4180494905
  C         5.7402071444        3.6841966966        3.9314680087
  H         5.3102499094        4.0920226109        2.9910751866
  H         5.2102849156        4.2767488469        4.7466252382
  C         5.3506986949        2.2414567305        4.2255025833
  H         6.1191355206        1.6674529652        3.6637007807
  C         5.5028332876        1.6328904833        5.7368238849
  O         6.0581428863        2.4439592126        6.6447901004
  O         5.0278928304        0.5566122083        6.0477471602
  C         3.9854497900        1.6810911522        3.7668164460
  H         3.8830268768        1.6807496794        2.7328170589
  H         3.8765546556        0.5829816347        4.1070442236
  C         2.7981522970        2.5703436856        4.3828193423
  H         3.1798999818        3.5973893155        4.4684601266
  C         1.7029301974        2.7353021936        3.3570459368
  O         1.9668924850        3.3935371981        2.2904111859
  O         0.4875920941        2.3808964488        3.6063475850
  C         2.3414066480        2.2705692073        5.8360430267
  H         2.0891968122        1.2354854794        5.8235501981
  H         3.1036596061        2.5491269601        6.4942486153
  H         1.4020659072        2.8107030328        6.0997395986
 Cu        19.9057591322        4.2514753258        6.9154457789
 Pb        13.3674346558        4.0209298188        6.3902357654
  O        20.7833637788        6.8384985356       10.6952607452
  H        21.0918779964        5.9247165457       10.9484291801
  H        21.0027177399        7.0509735229       11.6636891252
  O        18.8963801803        4.9332911629        8.7305774316
  H        19.0530959461        4.8459933042        9.7190577657
  H        19.1420599937        5.9176430371        8.5772215268
  O        14.8333585953        1.9999123027        7.5564820231
  H        15.1904568042        2.4024011997        8.3511989171
  H        14.8871275331        0.8891847052        7.5071320897
  O        12.0103944950        5.8870140265        8.0580144598
  H        12.7833432755        5.9145510950        8.6462874222
  H        12.0739282819        6.9348156977        7.5693118045
  O        19.7362872944        6.3086845537        7.0920009724
  H        20.6725568850        6.7153190945        7.1546502177
  H        19.6138241302        6.9438029674        6.2661155798
  O        20.9986990099        2.4053747010        6.9004362674
  H        22.0129437923        2.4544037497        6.9823495868
  H        20.6185737698        1.5403224607        7.1701258246
  O        18.2026763643        0.5661297186        5.1497229262
  H        18.3808704115       -0.4214696811        5.0959230364
  H        17.2885749440        0.6494682958        4.6283777308
  O        14.8140581443        5.9925652067        7.7038282455
  H        15.5116714440        5.8423927543        7.0560860366
  H        14.6446025283        7.0111425800        7.6115199001
  O        11.2991535555        1.7084779953        5.0381861400
  H        11.4196076653        0.6668245355        4.9233708616
  H        10.4272972153        1.7171551427        5.4844659153
  O        23.8650504256        4.9064887973        9.0118851237
  H        24.5110531724        4.6526717320        8.1464987738
  H        24.3093747390        5.8632909703        9.2402811018
  O         9.5981386170        4.5812851100        6.7977536651
  H         8.9803754737        3.8572645088        6.9482077832
  H         8.7504991861        4.9856719726        6.2584183003
  O        11.7467628736        7.7821567813        6.2150529380
  H        11.5894845030        8.8275501425        6.3368924339
  H        11.0142028822        7.4553717349        5.6489809472
  O        16.3867806566        6.0873995772        5.8107097062
  H        17.3782943455        5.9848918759        5.6448035617
  H        16.0450832453        7.0215717014        5.5097740110
  O        12.3972941492       -0.7307811897        7.6138277522
  H        11.6296267803       -0.7579262962        7.0114401337
  H        12.3452675141       -1.1960254478        8.4166159744
  O        19.3533281421        2.4797098084        9.0277654547
  H        19.2433969586        1.5397802189        9.2645582499
  H        19.5144865550        2.8614101860        9.8971989225
  O        20.5667138120        7.8674689956        5.2799649670
  H        21.3050404298        7.7732390892        4.6253492413
  H        20.1804760838        8.6998609449        4.8024810581
  O        14.0275992789        7.0569977909        3.3813926233
  H        14.7245619081        7.1373854746        2.6675721332
  H        13.3351466268        7.7533237735        3.1941397889
  O        12.1749416757        1.6742964199        9.0064744580
  H        12.5762505274        1.7210681445        9.9222613838
  H        11.2509355737        1.7422735836        9.2490443179
  O        14.0908240904        2.3869710820        9.8627173148
  H        14.4352260472        1.7520446024       10.6123794157
  H        14.3994869196        3.2685312040       10.2580818415
  O        16.1061317551        3.8408419848        9.2596433501
  H        17.0442053494        3.9643283083        8.9451035335
  H        15.7199245153        4.7003433955        9.0881315812
  O        14.3504655752        5.5703343805       10.2116679301
  H        14.2538919310        4.7769886556       10.8540305956
  H        14.7260340430        6.2039981999       10.8286911235
  O        21.5849902937        4.0376920860        9.5128365394
  H        22.3206595229        4.7652972815        9.4065011430
  H        22.1059376091        3.4529370191       10.1150862817
     166
 i =       50, time =       15.000, E =     -1042.5319504520
  C        27.7260230349        5.9246967618        6.4114455018
  O        28.1329118981        6.9832177129        7.0737806721
  O        28.2595916175        5.2427825548        5.4431489786
  C        26.3220145659        5.2370946097        6.6068199084
  H        26.3642527758        4.2242996136        6.1505971200
  H        25.8457085594        5.1008862370        7.6053968467
  C        25.2211765138        6.0190098614        5.7000331575
  H        24.2185114715        5.9224930520        6.1151451039
  H        25.5026274204        7.1348421335        5.6121571785
  C        25.2253120505        5.6194538830        4.1901029245
  H        26.1354903470        4.9853288389        4.0605881295
  C        25.1001879244        6.7543713792        3.1690455655
  O        24.5027667422        7.9457504873        3.6668588562
  O        25.4714697824        6.1629562095        1.7252260915
  C        24.1824638337        4.5234866944        3.8697905576
  H        24.1397080858        4.5210817876        2.7958539853
  H        24.3208766926        3.5400429858        4.3650162112
  C        22.7748179260        4.8637896683        4.3149102946
  H        22.6620636639        5.9689792224        4.2683229839
  C        22.5229314642        4.4099898376        5.7414120799
  O        21.6692960613        5.0183371916        6.6737434112
  O        23.3477141746        3.2697606362        6.1907891526
  C        21.6856136338        4.1789545194        3.3686578660
  H        22.2249656588        3.9717143348        2.4835691248
  H        21.4318601806        3.2668116072        3.9067968332
  C        20.5052417083        4.9661771506        3.1934267749
  H        20.3214275861        5.4598585185        4.1145456036
  C        20.7911841165        6.1395170906        2.3723215581
  O        21.2649765536        5.9673479205        1.0697383827
  O        20.5394150655        7.2357760449        2.8277767782
  C        19.2244570419        4.4318640559        2.7242870930
  H        19.3449356867        4.0547922947        1.7417658098
  H        18.5605730113        5.2297242458        2.5484861217
  C        18.5755527913        3.3855838323        3.5583404882
  H        19.1158652702        2.4392283474        3.4767694579
  C        18.6610969929        3.6936722322        5.0589147264
  O        18.6305242016        4.9136660944        5.3612825524
  O        18.7985405207        2.7109215602        5.9087983057
  C        17.0353368677        3.0781237142        3.2527974340
  H        16.9747450612        2.4437919404        2.3047745268
  H        16.6195987429        2.4928732338        4.0304143898
  C        16.1816854336        4.3644760980        3.2390731191
  H        16.8226780571        5.0022499564        3.7433637807
  C        15.9524877268        4.8323570028        1.8824276721
  O        16.2684025774        6.0191567042        1.7240808318
  O        15.3258883276        4.2049317134        0.9718677239
  C        14.8907600038        4.4240714510        3.9727718893
  H        15.1656695594        4.1710472226        5.0331517541
  H        14.5842819906        5.4305911732        3.9863965171
  C        14.2524331384        1.8490492408        3.9062503549
  O        14.1972118858        1.1720414293        2.9024210008
  O        14.5651587117        1.5674546453        5.1366477195
  C        13.8484601689        3.4456682930        3.5469717716
  H        13.9288186017        3.5572198783        2.4560527253
  C        12.3408023627        3.5131385955        3.7435190559
  H        12.0222696380        2.5459452478        3.1728562392
  H        11.9725136130        3.2981881107        4.6820410657
  C        11.6749850530        4.7779038988        3.3594532892
  H        11.9362561385        4.8589795992        2.3139406928
  C        11.8793544531        5.8998519805        4.2803831655
  O        12.1626013679        5.6830082335        5.5118611345
  O        11.6349302828        7.0514898844        3.8985008447
  C        10.0949432536        4.6738489687        3.4486045092
  H         9.7763570641        4.7066171241        4.5615522883
  H         9.7074953549        5.6208987023        2.9017150641
  C         9.5189982900        3.4019383943        2.7506427402
  H         9.6945534273        2.5011961192        3.3479361730
  C         9.9714615778        3.3478393376        1.2735533111
  O         9.7602563937        2.3319396439        0.6077626029
  O        10.4194948424        4.3628798163        0.6931615657
  C         7.9865398694        3.4100696991        2.7385342491
  H         7.6689013655        4.0150149545        1.8890138893
  H         7.5757249279        2.3831504707        2.6110051142
  C         7.2941251476        3.9399622872        4.0775666121
  H         7.5609380872        3.2844462973        4.8879397689
  C         7.3763140925        5.3344675853        4.2527107517
  O         7.0348046526        6.0008633866        3.1905780506
  O         7.6550249065        6.0100221669        5.4159531471
  C         5.7402039671        3.6869272462        3.9318706973
  H         5.3053009692        4.0950239756        2.9866600213
  H         5.2057059704        4.2843010812        4.7416992051
  C         5.3501425614        2.2448548603        4.2248565724
  H         6.1135052846        1.6639916680        3.6608215334
  C         5.5016358393        1.6346756768        5.7379075359
  O         6.0571672807        2.4457216801        6.6428408451
  O         5.0281902762        0.5549283358        6.0499869096
  C         3.9850809554        1.6776802206        3.7672038368
  H         3.8792066526        1.6797261607        2.7274055398
  H         3.8788031475        0.5792573828        4.1038711986
  C         2.7965195310        2.5673576255        4.3807036137
  H         3.1898475486        3.5922727130        4.4623319470
  C         1.7034245362        2.7363986422        3.3539156416
  O         1.9652949101        3.3950401370        2.2883596410
  O         0.4889475054        2.3907344488        3.6058576030
  C         2.3408205068        2.2761471196        5.8361482478
  H         2.0979476098        1.2434116091        5.8362669303
  H         3.0995064493        2.5551674445        6.4967025619
  H         1.3919597391        2.8099368520        6.1013554502
 Cu        19.9067947284        4.2516627224        6.9159135011
 Pb        13.3673131392        4.0208767060        6.3901368454
  O        20.7844617594        6.8448860137       10.6935705993
  H        21.0920175731        5.9226391042       10.9362441319
  H        21.0016150811        7.0633460703       11.6638497285
  O        18.8948837626        4.9316776894        8.7345334629
  H        19.0691540202        4.8404211017        9.7223641780
  H        19.1448355216        5.9072772113        8.5658272071
  O        14.8344604648        1.9959302229        7.5578133669
  H        15.1816623982        2.4035849949        8.3562880332
  H        14.8897313693        0.8829892594        7.5047586728
  O        12.0116903108        5.8945441723        8.0611303363
  H        12.7859455624        5.9178808719        8.6485216149
  H        12.0878278803        6.9467804761        7.5662590192
  O        19.7338342266        6.3066741255        7.0924731686
  H        20.6673606197        6.7110142140        7.1667706995
  H        19.6179692844        6.9410696784        6.2741136267
  O        21.0012964835        2.4039764309        6.8988087611
  H        22.0160568094        2.4470857137        6.9717540629
  H        20.6369740818        1.5376939407        7.1723269006
  O        18.2017677853        0.5642822693        5.1494522833
  H        18.3837652670       -0.4169780913        5.0707122803
  H        17.2792549400        0.6382608992        4.6354248457
  O        14.8137350637        5.9866080972        7.7036956389
  H        15.5111622510        5.8481102267        7.0530949526
  H        14.6408260796        7.0026236969        7.6026267870
  O        11.2975044642        1.7176585564        5.0367895664
  H        11.4217300685        0.6702000272        4.9313233701
  H        10.4278635601        1.7136070544        5.4854452515
  O        23.8676942627        4.9059703691        9.0137365245
  H        24.5062370973        4.6558359599        8.1288633363
  H        24.3175789980        5.8719787046        9.2419511535
  O         9.5964092833        4.5846886528        6.7988721137
  H         8.9878513115        3.8644997232        6.9512165051
  H         8.7557905788        4.9793488451        6.2371350660
  O        11.7483854425        7.7880126999        6.2211381674
  H        11.5744168473        8.8333306661        6.3122023728
  H        11.0172828716        7.4450962215        5.6487364363
  O        16.3857345547        6.0902220879        5.8099935364
  H        17.3790461952        5.9764149678        5.6426893550
  H        16.0493979092        7.0299510985        5.5090283954
  O        12.3997378955       -0.7398480979        7.6130794620
  H        11.6218985821       -0.7518330595        7.0156423151
  H        12.3426346002       -1.2105033242        8.4286499468
  O        19.3523133106        2.4813915082        9.0285518599
  H        19.2409730533        1.5406777224        9.2661046759
  H        19.5248157518        2.8628743405        9.9007829193
  O        20.5672567570        7.8666195740        5.2796737046
  H        21.2961729652        7.7676911200        4.6133243445
  H        20.1827289921        8.7039922535        4.8023754974
  O        14.0294150704        7.0617220888        3.3817380643
  H        14.7231915625        7.1434629101        2.6584052074
  H        13.3179652242        7.7516948034        3.1859607914
  O        12.1714722241        1.6791660445        9.0055653526
  H        12.5635073414        1.7155394614        9.9254973863
  H        11.2434004386        1.7426287498        9.2449823143
  O        14.0928060113        2.3839306922        9.8702501617
  H        14.4327464231        1.7415675670       10.6129641103
  H        14.4059107768        3.2591826557       10.2595287203
  O        16.1078656327        3.8410907558        9.2589049890
  H        17.0430935312        3.9623600532        8.9351325560
  H        15.7242881681        4.7024867713        9.0911789287
  O        14.3481495677        5.5715250281       10.2133838767
  H        14.2690391739        4.7676266773       10.8426200828
  H        14.7280698281        6.1964922112       10.8344838964
  O        21.5833673680        4.0364133999        9.5137551506
  H        22.3194830962        4.7495390894        9.3955966580
  H        22.1062723874        3.4555818226       10.1119792751
     166
 i =       51, time =       15.300, E =     -1042.5470549283
  C        27.7265637955        5.9242922737        6.4116859250
  O        28.1330961151        6.9853183805        7.0718578849
  O        28.2599012827        5.2414415271        5.4422719557
  C        26.3218588062        5.2348237571        6.6092885408
  H        26.3700273391        4.2204200575        6.1558620096
  H        25.8456471005        5.0868714379        7.6080619588
  C        25.2209556395        6.0176981423        5.7020194308
  H        24.2170949644        5.9167437351        6.1256482298
  H        25.4978234869        7.1434682737        5.6209915506
  C        25.2267769906        5.6244058295        4.1878786222
  H        26.1379360713        4.9735732739        4.0629634725
  C        25.0997626604        6.7548541524        3.1720622655
  O        24.5015231231        7.9416482580        3.6696858173
  O        25.4723239516        6.1559082210        1.7234465040
  C        24.1850929776        4.5249181507        3.8697167812
  H        24.1419442751        4.5234806017        2.7855429943
  H        24.3259494823        3.5290343747        4.3685529182
  C        22.7754859734        4.8638850474        4.3124649034
  H        22.6637841598        5.9820048794        4.2600401880
  C        22.5250640829        4.4097192982        5.7479110992
  O        21.6708666432        5.0200677257        6.6742730131
  O        23.3498749952        3.2707416650        6.1907327987
  C        21.6844423390        4.1766486930        3.3674246926
  H        22.2309351559        3.9699697456        2.4822513536
  H        21.4366544331        3.2723330867        3.9118913563
  C        20.5038672265        4.9645711371        3.1939117924
  H        20.3191128197        5.4551502668        4.1108521124
  C        20.7932641368        6.1369779035        2.3721914813
  O        21.2648657446        5.9633472228        1.0717086513
  O        20.5379763868        7.2336462019        2.8277946167
  C        19.2245148179        4.4322108629        2.7273539612
  H        19.3425360289        4.0673968151        1.7397953866
  H        18.5587374343        5.2309251338        2.5542977522
  C        18.5754876336        3.3863059406        3.5576901775
  H        19.1133284337        2.4460102602        3.4838442089
  C        18.6610913383        3.6934933235        5.0570880668
  O        18.6264993759        4.9127549052        5.3576308577
  O        18.7963413133        2.7045000566        5.9072347641
  C        17.0353716963        3.0789572722        3.2546178407
  H        16.9740036018        2.4414069651        2.2978394228
  H        16.6194161206        2.4876188108        4.0342931999
  C        16.1810066104        4.3645823175        3.2380002414
  H        16.8252963457        5.0013749198        3.7457678209
  C        15.9524221367        4.8271554191        1.8817824924
  O        16.2682288325        6.0149233677        1.7229108392
  O        15.3260091326        4.2036037410        0.9685085644
  C        14.8895256418        4.4268826801        3.9725853910
  H        15.1622719617        4.1711950987        5.0245156013
  H        14.5927435108        5.4325810323        3.9845762209
  C        14.2527705857        1.8439668171        3.9072114536
  O        14.1974457784        1.1737487774        2.9000538154
  O        14.5646212478        1.5660054208        5.1350507803
  C        13.8483528168        3.4431168492        3.5495363247
  H        13.9347945904        3.5515291692        2.4510103277
  C        12.3411398609        3.5126562105        3.7438571236
  H        12.0267288514        2.5550671291        3.1756353324
  H        11.9732721992        3.3011237012        4.6788291711
  C        11.6735704472        4.7769697350        3.3589975117
  H        11.9333579649        4.8501277609        2.3022657584
  C        11.8828609877        5.8981133931        4.2812317514
  O        12.1625145749        5.6847087283        5.5102456329
  O        11.6332939039        7.0510195477        3.8953343399
  C        10.0955412316        4.6743837678        3.4507695561
  H         9.7758982952        4.7074083561        4.5597896084
  H         9.7079099452        5.6169935883        2.9014275102
  C         9.5189713847        3.4042295706        2.7500600188
  H         9.7022248969        2.5020572801        3.3436508336
  C         9.9707798610        3.3506829975        1.2748277557
  O         9.7626975197        2.3372127353        0.6079322021
  O        10.4213001123        4.3667401098        0.6916860844
  C         7.9882475046        3.4097740910        2.7379332780
  H         7.6738583432        4.0199391903        1.8867926067
  H         7.5693574441        2.3814658543        2.6167393726
  C         7.2938204580        3.9375351194        4.0794511706
  H         7.5604302009        3.2834623218        4.8906014546
  C         7.3775556557        5.3322447934        4.2503271628
  O         7.0355396753        5.9985278107        3.1909118955
  O         7.6537552693        6.0101912820        5.4147473030
  C         5.7402743072        3.6890855382        3.9330533502
  H         5.3005863994        4.0970753039        2.9817146387
  H         5.2031401004        4.2937052074        4.7378724588
  C         5.3501747619        2.2492544892        4.2241753950
  H         6.1066773656        1.6612652293        3.6593414933
  C         5.4993896685        1.6371730053        5.7385911897
  O         6.0563739641        2.4479216542        6.6420340590
  O         5.0284416739        0.5530758202        6.0516544252
  C         3.9845879069        1.6738831033        3.7677949352
  H         3.8734044464        1.6793619686        2.7231722139
  H         3.8787217104        0.5770068170        4.0989502102
  C         2.7944861473        2.5645863917        4.3784516885
  H         3.2001575197        3.5888910393        4.4567024729
  C         1.7032085197        2.7374375862        3.3502713450
  O         1.9637027023        3.3964504047        2.2866397362
  O         0.4909963499        2.4002953919        3.6052077697
  C         2.3409772584        2.2826183146        5.8361736836
  H         2.1045928259        1.2507509794        5.8501664025
  H         3.0976836096        2.5600303487        6.5010162886
  H         1.3816367337        2.8097913338        6.1021485183
 Cu        19.9074446669        4.2520667353        6.9163695821
 Pb        13.3672056113        4.0209901849        6.3899805609
  O        20.7861248366        6.8518018012       10.6924629621
  H        21.0918327177        5.9246997413       10.9240834538
  H        20.9976814214        7.0760304994       11.6651472109
  O        18.8926947246        4.9302575443        8.7387381071
  H        19.0839227829        4.8338964598        9.7233844818
  H        19.1470163780        5.8978254560        8.5536338788
  O        14.8361664798        1.9916003020        7.5589407144
  H        15.1745298521        2.4046704245        8.3628435781
  H        14.8917489146        0.8759472060        7.5023163016
  O        12.0126989681        5.9019451078        8.0638797369
  H        12.7898929821        5.9213369408        8.6511145947
  H        12.1015715034        6.9615873600        7.5628506473
  O        19.7314775185        6.3039601814        7.0929691435
  H        20.6615082863        6.7064969889        7.1780992532
  H        19.6231895600        6.9392581184        6.2828641547
  O        21.0035692034        2.4027586896        6.8967283806
  H        22.0188547311        2.4411542280        6.9597708915
  H        20.6551369710        1.5371274435        7.1760655366
  O        18.2008894963        0.5624562290        5.1485848973
  H        18.3874502212       -0.4167172316        5.0469366067
  H        17.2709591855        0.6247281350        4.6467580719
  O        14.8135088834        5.9812033779        7.7037694558
  H        15.5088155074        5.8575166970        7.0487186398
  H        14.6394011538        6.9915139617        7.5926615310
  O        11.2959056007        1.7267686531        5.0352029983
  H        11.4258338843        0.6719559281        4.9399905181
  H        10.4291766641        1.7090098649        5.4851955763
  O        23.8697746152        4.9050428114        9.0151103295
  H        24.5002871858        4.6581229076        8.1147647120
  H        24.3236309875        5.8823717312        9.2424283094
  O         9.5942902082        4.5877861056        6.7997911120
  H         8.9936187859        3.8698970727        6.9570266477
  H         8.7615003872        4.9740874376        6.2170172786
  O        11.7505602821        7.7939246195        6.2271243042
  H        11.5583738899        8.8363985264        6.2859571773
  H        11.0237098164        7.4378862843        5.6490020884
  O        16.3851112276        6.0928372417        5.8093951649
  H        17.3799704159        5.9670789747        5.6418363035
  H        16.0527677088        7.0372729684        5.5084841235
  O        12.4019969900       -0.7491489810        7.6118908270
  H        11.6163000710       -0.7473417209        7.0232483621
  H        12.3396961917       -1.2252236923        8.4413032019
  O        19.3518265277        2.4826665070        9.0293418901
  H        19.2390001798        1.5421791271        9.2655316326
  H        19.5341206672        2.8608308063        9.9045166439
  O        20.5680295015        7.8659799312        5.2791937771
  H        21.2874127017        7.7610712965        4.6021141584
  H        20.1845403606        8.7070869993        4.8056092135
  O        14.0314438007        7.0674647194        3.3810521909
  H        14.7216688868        7.1499684939        2.6520856760
  H        13.3038118530        7.7500890442        3.1791719374
  O        12.1675480252        1.6838851099        9.0048621117
  H        12.5519214679        1.7106199390        9.9264170042
  H        11.2347206083        1.7430122089        9.2402368914
  O        14.0942741742        2.3802564307        9.8779065304
  H        14.4308437302        1.7305660499       10.6119550086
  H        14.4106473036        3.2497508277       10.2604563721
  O        16.1096653080        3.8410397021        9.2590256028
  H        17.0431761776        3.9595954553        8.9271125043
  H        15.7271632135        4.7040982689        9.0948363866
  O        14.3462007275        5.5727148582       10.2153279835
  H        14.2862441398        4.7589083505       10.8313479133
  H        14.7295821167        6.1899673933       10.8391557670
  O        21.5815155641        4.0347752258        9.5154083430
  H        22.3178550747        4.7348186538        9.3842777942
  H        22.1065543095        3.4598495083       10.1062974361
     166
 i =       52, time =       15.600, E =     -1042.5634965094
  C        27.7264379854        5.9241503469        6.4121693917
  O        28.1327286183        6.9876049033        7.0700965946
  O        28.2603754142        5.2404798940        5.4406565262
  C        26.3216334551        5.2323061085        6.6115815753
  H        26.3735353613        4.2173138064        6.1626506965
  H        25.8451574034        5.0734262271        7.6134900147
  C        25.2208849160        6.0171566281        5.7043255489
  H        24.2154755629        5.9145859674        6.1373495277
  H        25.4934229309        7.1485184078        5.6286774573
  C        25.2282712995        5.6293200197        4.1853681242
  H        26.1397281218        4.9609291891        4.0668243626
  C        25.0996715572        6.7547035848        3.1748566010
  O        24.5006539186        7.9370525665        3.6731143559
  O        25.4736433044        6.1492079970        1.7217854149
  C        24.1877373507        4.5260326896        3.8690975074
  H        24.1454117235        4.5248179156        2.7727524668
  H        24.3306173652        3.5198582577        4.3720778171
  C        22.7765511108        4.8635379860        4.3105750125
  H        22.6632064268        5.9961837670        4.2556514867
  C        22.5266797610        4.4098592239        5.7538358283
  O        21.6722645112        5.0214436654        6.6739425912
  O        23.3512032399        3.2714166298        6.1908893070
  C        21.6832356946        4.1743201791        3.3668533045
  H        22.2359245474        3.9696793891        2.4803465218
  H        21.4411256439        3.2785809214        3.9143461815
  C        20.5021392838        4.9623640539        3.1945295434
  H        20.3165299527        5.4528385945        4.1104063696
  C        20.7947191474        6.1335961739        2.3712887904
  O        21.2647689043        5.9592252704        1.0739011463
  O        20.5357775612        7.2310585789        2.8281317868
  C        19.2238285424        4.4329157453        2.7310586532
  H        19.3385008885        4.0786974842        1.7357198037
  H        18.5555023959        5.2333410826        2.5606160924
  C        18.5757739004        3.3869433196        3.5570732113
  H        19.1097777269        2.4517628749        3.4907769565
  C        18.6609118247        3.6924182554        5.0546616353
  O        18.6225229047        4.9117163305        5.3538255082
  O        18.7942922045        2.6976090809        5.9061751837
  C        17.0360809920        3.0803063579        3.2557241098
  H        16.9728683201        2.4394546113        2.2923393616
  H        16.6206348091        2.4835391693        4.0393724955
  C        16.1794366474        4.3643176575        3.2364227594
  H        16.8298529374        4.9989296675        3.7465638497
  C        15.9520869806        4.8217022011        1.8811380345
  O        16.2683392347        6.0107138550        1.7224282411
  O        15.3263370926        4.2022030461        0.9647292884
  C        14.8883805935        4.4296558446        3.9716933536
  H        15.1599958812        4.1704187416        5.0155819094
  H        14.5995303397        5.4368325757        3.9836544852
  C        14.2523588744        1.8385237187        3.9076257261
  O        14.1976010185        1.1752053727        2.8976100440
  O        14.5643041541        1.5639911869        5.1330357426
  C        13.8477809337        3.4408183052        3.5519167772
  H        13.9423406100        3.5442410913        2.4431289517
  C        12.3418146571        3.5112866340        3.7439528951
  H        12.0328478184        2.5641825986        3.1773113675
  H        11.9706946373        3.3036636093        4.6795737814
  C        11.6714155542        4.7754753395        3.3588583570
  H        11.9316577777        4.8407645916        2.2931099916
  C        11.8861280836        5.8966119118        4.2817597312
  O        12.1616825320        5.6866288313        5.5085749407
  O        11.6315866325        7.0516799997        3.8917322214
  C        10.0959591070        4.6746366523        3.4528508550
  H         9.7762215827        4.7088169158        4.5556844955
  H         9.7085347834        5.6141281093        2.9020282252
  C         9.5191732296        3.4069349916        2.7505162332
  H         9.7140817550        2.5028586478        3.3374931203
  C         9.9707703235        3.3536749782        1.2762196900
  O         9.7641573162        2.3426482866        0.6077810428
  O        10.4224292497        4.3707100254        0.6900790876
  C         7.9892359069        3.4092847702        2.7373854456
  H         7.6768641758        4.0269033190        1.8855026344
  H         7.5632105511        2.3829315143        2.6227249729
  C         7.2934865725        3.9353818284        4.0812668379
  H         7.5588393806        3.2817932732        4.8929486927
  C         7.3781179054        5.3307519382        4.2481515805
  O         7.0364108018        5.9957730233        3.1919837270
  O         7.6527422369        6.0096504068        5.4126090445
  C         5.7400531984        3.6906190734        3.9339228140
  H         5.2962299388        4.0998064122        2.9775882123
  H         5.2042023402        4.3044004733        4.7345423945
  C         5.3510144757        2.2530957070        4.2241587630
  H         6.1008969617        1.6563916052        3.6573743062
  C         5.4973077146        1.6394635652        5.7400358204
  O         6.0558607549        2.4498367165        6.6411649894
  O         5.0290599658        0.5509049891        6.0532407643
  C         3.9839412562        1.6693102544        3.7683468055
  H         3.8689181796        1.6762830671        2.7171892084
  H         3.8778449402        0.5763687482        4.0936125820
  C         2.7932326357        2.5619754882        4.3763890284
  H         3.2092153225        3.5837467016        4.4490999480
  C         1.7031408938        2.7387605863        3.3463839007
  O         1.9624791151        3.3974012155        2.2853728765
  O         0.4923691273        2.4099448040        3.6048452650
  C         2.3407703354        2.2892464602        5.8360937755
  H         2.1107325172        1.2576886230        5.8635787763
  H         3.0970836647        2.5626111435        6.5070450430
  H         1.3730078268        2.8078004021        6.1035075458
 Cu        19.9078035482        4.2525091587        6.9167015280
 Pb        13.3670691798        4.0211131655        6.3898028322
  O        20.7878881954        6.8590821659       10.6909597538
  H        21.0902985438        5.9270506598       10.9109003418
  H        20.9957192455        7.0893189279       11.6676784479
  O        18.8903800259        4.9288714562        8.7428724271
  H        19.0994530040        4.8308234068        9.7240265592
  H        19.1483073825        5.8896462422        8.5424210744
  O        14.8373296088        1.9872710620        7.5596887335
  H        15.1689753186        2.4025966301        8.3692705139
  H        14.8969438479        0.8682355345        7.4988780682
  O        12.0140047200        5.9104574109        8.0660944846
  H        12.7930319067        5.9220432808        8.6545324446
  H        12.1157664315        6.9755705723        7.5583761865
  O        19.7290521580        6.3005799572        7.0935083104
  H        20.6536391823        6.7031468259        7.1901293992
  H        19.6280444006        6.9373714558        6.2950611761
  O        21.0050829035        2.4018376141        6.8950488677
  H        22.0235055723        2.4354313838        6.9485345277
  H        20.6722740264        1.5397717115        7.1818659854
  O        18.1999150220        0.5607003960        5.1475505409
  H        18.3910788452       -0.4163809226        5.0252254238
  H        17.2640429585        0.6101744611        4.6599333769
  O        14.8137519493        5.9752835512        7.7039800147
  H        15.5069603313        5.8653564285        7.0444647752
  H        14.6398404558        6.9804520915        7.5851858089
  O        11.2944833279        1.7346252378        5.0339076636
  H        11.4306837515        0.6730963262        4.9500507934
  H        10.4311212869        1.7038984762        5.4853817877
  O        23.8718825111        4.9043653762        9.0169356607
  H        24.4923543646        4.6618051992        8.1044850580
  H        24.3278744534        5.8901641691        9.2430592390
  O         9.5920745178        4.5916445449        6.8008674266
  H         9.0004398999        3.8748648678        6.9641732413
  H         8.7697071177        4.9677399202        6.1965799090
  O        11.7529188303        7.8005717791        6.2327155496
  H        11.5442634967        8.8373146141        6.2602530074
  H        11.0316622809        7.4307113039        5.6497055568
  O        16.3841323115        6.0958662774        5.8089389888
  H        17.3817094782        5.9580864328        5.6388562434
  H        16.0573664718        7.0443034992        5.5063275272
  O        12.4041030381       -0.7583741712        7.6106451576
  H        11.6103123293       -0.7449767940        7.0322540328
  H        12.3359508634       -1.2391486688        8.4534141462
  O        19.3514758768        2.4835061645        9.0306617420
  H        19.2362066005        1.5429892021        9.2671214360
  H        19.5401947634        2.8584235744        9.9083343604
  O        20.5682939858        7.8654084792        5.2780813149
  H        21.2778125344        7.7552014328        4.5916791119
  H        20.1872345934        8.7085629758        4.8071948185
  O        14.0336280818        7.0732734008        3.3801323409
  H        14.7198062684        7.1552390341        2.6484433647
  H        13.2917808708        7.7471201526        3.1701543787
  O        12.1636927180        1.6879107458        9.0035782114
  H        12.5385258128        1.7065866348        9.9251467806
  H        11.2270846154        1.7434291838        9.2335396606
  O        14.0954586312        2.3767400051        9.8853983864
  H        14.4310162050        1.7221156902       10.6121006078
  H        14.4156042200        3.2371494828       10.2600908680
  O        16.1118004049        3.8404833440        9.2585582362
  H        17.0408906857        3.9546660145        8.9149093704
  H        15.7291166482        4.7058567363        9.0974810799
  O        14.3443110343        5.5739933870       10.2171334362
  H        14.3039789121        4.7524514648       10.8180280352
  H        14.7311855892        6.1851015908       10.8437764371
  O        21.5797439310        4.0342808029        9.5171015057
  H        22.3163090181        4.7226899971        9.3739924012
  H        22.1067037477        3.4662946757       10.1008619393
     166
 i =       53, time =       15.900, E =     -1042.5799664830
  C        27.7267316974        5.9239161530        6.4132126024
  O        28.1317822501        6.9896552533        7.0683482347
  O        28.2602825212        5.2395294102        5.4391613851
  C        26.3206479310        5.2298570056        6.6140850566
  H        26.3766348765        4.2164392231        6.1695224406
  H        25.8452811609        5.0609090220        7.6175311183
  C        25.2210604478        6.0166802940        5.7066503627
  H        24.2135790045        5.9125992386        6.1513515501
  H        25.4907571692        7.1522468457        5.6375338703
  C        25.2304306410        5.6342450437        4.1836414703
  H        26.1433633231        4.9495496757        4.0710774436
  C        25.0998397006        6.7551358370        3.1772619060
  O        24.4995084507        7.9320156669        3.6763165131
  O        25.4743919636        6.1421944405        1.7200669254
  C        24.1899552755        4.5269822580        3.8680077877
  H        24.1507768463        4.5244787824        2.7619338949
  H        24.3343212781        3.5126656796        4.3740462610
  C        22.7774797483        4.8631050896        4.3081500035
  H        22.6644983434        6.0115456605        4.2507671578
  C        22.5290274253        4.4100132813        5.7604846835
  O        21.6729725695        5.0226627552        6.6734617408
  O        23.3525064534        3.2721704024        6.1909390413
  C        21.6822216872        4.1725600116        3.3664227287
  H        22.2390696711        3.9713198519        2.4774354727
  H        21.4459483251        3.2838219957        3.9148134294
  C        20.5010149368        4.9593666174        3.1948209853
  H        20.3144456210        5.4506766341        4.1090994171
  C        20.7967020959        6.1307268484        2.3690999475
  O        21.2647361693        5.9547736020        1.0753925792
  O        20.5333128621        7.2288544400        2.8287306389
  C        19.2232054675        4.4345765917        2.7346375454
  H        19.3332818081        4.0904619802        1.7301227857
  H        18.5507540457        5.2340790249        2.5674874002
  C        18.5768879406        3.3878847678        3.5562069915
  H        19.1077092285        2.4601280935        3.4944153171
  C        18.6609578718        3.6915565835        5.0533097840
  O        18.6186471012        4.9102976813        5.3494772266
  O        18.7923182167        2.6910637847        5.9052205687
  C        17.0360885278        3.0819329246        3.2571038418
  H        16.9714486063        2.4389966142        2.2878100262
  H        16.6205708627        2.4777619390        4.0426974529
  C        16.1793179484        4.3639151476        3.2356531067
  H        16.8328734231        4.9990745062        3.7455470384
  C        15.9522014487        4.8167182617        1.8804662305
  O        16.2685481041        6.0058721184        1.7215179865
  O        15.3258031206        4.2006958912        0.9614459604
  C        14.8871680781        4.4325421164        3.9713565175
  H        15.1564559443        4.1699785875        5.0090479922
  H        14.6089560380        5.4423432713        3.9819558627
  C        14.2521934898        1.8329263342        3.9083431411
  O        14.1978721533        1.1769509440        2.8953256350
  O        14.5638728910        1.5625099631        5.1308906027
  C        13.8464580153        3.4386064456        3.5545270016
  H        13.9481210427        3.5376620178        2.4346504549
  C        12.3426268853        3.5106932169        3.7436253277
  H        12.0365732560        2.5752664946        3.1776484006
  H        11.9673914387        3.3041070195        4.6833371084
  C        11.6688402778        4.7736003194        3.3587466145
  H        11.9298966995        4.8311952153        2.2863058415
  C        11.8895779625        5.8951566802        4.2821800552
  O        12.1614146075        5.6890846591        5.5073205893
  O        11.6293835936        7.0529501779        3.8885415550
  C        10.0963025397        4.6743946511        3.4542638946
  H         9.7788092125        4.7101980625        4.5502151166
  H         9.7112654615        5.6110166996        2.9040950591
  C         9.5192648796        3.4091331846        2.7509897714
  H         9.7239796491        2.5027594194        3.3301252562
  C         9.9708042206        3.3574936853        1.2777997575
  O         9.7647833287        2.3474617567        0.6072629945
  O        10.4242945700        4.3749586840        0.6879422719
  C         7.9906375467        3.4089227047        2.7362241450
  H         7.6796466252        4.0351768697        1.8828465266
  H         7.5573217770        2.3839464938        2.6289203229
  C         7.2931544756        3.9329248962        4.0828852176
  H         7.5576467955        3.2807516972        4.8967590138
  C         7.3792220282        5.3291080506        4.2460931958
  O         7.0373672430        5.9933598748        3.1930133935
  O         7.6513975007        6.0090425852        5.4098446708
  C         5.7401073739        3.6921597754        3.9345381491
  H         5.2935358830        4.1040002938        2.9744941841
  H         5.2067833414        4.3143497417        4.7300499198
  C         5.3515207457        2.2564638766        4.2243966342
  H         6.0945419677        1.6547976223        3.6563160490
  C         5.4953626684        1.6418597302        5.7416477395
  O         6.0548117021        2.4517948167        6.6401487089
  O         5.0303578601        0.5484977866        6.0546916059
  C         3.9835433581        1.6640114660        3.7687287104
  H         3.8641999296        1.6730367917        2.7113916212
  H         3.8768716873        0.5759688279        4.0877884082
  C         2.7924394955        2.5590030144        4.3749797899
  H         3.2152446813        3.5793668908        4.4397782641
  C         1.7027788761        2.7403153998        3.3430755229
  O         1.9615554410        3.3982849584        2.2843800100
  O         0.4930955128        2.4194652000        3.6044257300
  C         2.3409208873        2.2961885693        5.8356312675
  H         2.1173369331        1.2668780856        5.8784691455
  H         3.0969195721        2.5650265866        6.5143570875
  H         1.3680657077        2.8033260533        6.1065470323
 Cu        19.9080491337        4.2528349154        6.9174305026
 Pb        13.3669776440        4.0211483851        6.3898321894
  O        20.7892702348        6.8657204277       10.6902452091
  H        21.0885929524        5.9267541399       10.8980397423
  H        20.9938110064        7.0994790897       11.6691383403
  O        18.8871964913        4.9271921956        8.7469130177
  H        19.1157932274        4.8267974604        9.7236310450
  H        19.1487867513        5.8828344309        8.5312551849
  O        14.8386551492        1.9827157887        7.5604666762
  H        15.1635338567        2.3971567485        8.3761491431
  H        14.8995162105        0.8598687512        7.4930292344
  O        12.0152979667        5.9191318658        8.0686197438
  H        12.7962774370        5.9234188625        8.6584915124
  H        12.1287382775        6.9897300419        7.5525605096
  O        19.7268042524        6.2961328840        7.0940168591
  H        20.6445997221        6.6993410425        7.2042609777
  H        19.6308781681        6.9352216037        6.3033079121
  O        21.0072074334        2.4009327474        6.8930875491
  H        22.0272158658        2.4289330505        6.9374893114
  H        20.6894778371        1.5436972613        7.1893355291
  O        18.1986077855        0.5597849811        5.1465586319
  H        18.3980291581       -0.4182136900        5.0063349057
  H        17.2589391328        0.5932030331        4.6734142542
  O        14.8137496801        5.9697120420        7.7035346708
  H        15.5077312501        5.8737275058        7.0374971263
  H        14.6410311647        6.9685796795        7.5803694558
  O        11.2929612534        1.7418321519        5.0330815394
  H        11.4334055017        0.6763030575        4.9580743341
  H        10.4348123405        1.6991110037        5.4850042627
  O        23.8743443974        4.9039506138        9.0184929128
  H        24.4807191305        4.6673133693        8.0981970353
  H        24.3322145758        5.8965903652        9.2445741738
  O         9.5897564395        4.5959634463        6.8012421817
  H         9.0083991141        3.8808795947        6.9716636811
  H         8.7804335465        4.9596847046        6.1769072323
  O        11.7548866727        7.8075450545        6.2382336235
  H        11.5292148784        8.8360042418        6.2353248824
  H        11.0396423729        7.4236623342        5.6535759069
  O        16.3839228358        6.0991066840        5.8085719250
  H        17.3836579640        5.9515112136        5.6369834715
  H        16.0624456929        7.0491332063        5.5058507212
  O        12.4063005266       -0.7676062844        7.6097589744
  H        11.6037131089       -0.7427950324        7.0418437862
  H        12.3327687203       -1.2514699891        8.4631877061
  O        19.3516265376        2.4849396164        9.0317154483
  H        19.2333397470        1.5432447913        9.2693352680
  H        19.5467392723        2.8578329302        9.9110583899
  O        20.5688306755        7.8658674100        5.2772703029
  H        21.2688890748        7.7510240518        4.5811316188
  H        20.1862368482        8.7116642151        4.8093573021
  O        14.0359479344        7.0794171516        3.3783442655
  H        14.7186849662        7.1627787243        2.6481134093
  H        13.2778625379        7.7448386451        3.1630989167
  O        12.1600956050        1.6915921239        9.0023431395
  H        12.5247584672        1.6995899965        9.9223643884
  H        11.2183322110        1.7459198212        9.2244904002
  O        14.0968898779        2.3734353905        9.8921832791
  H        14.4310794902        1.7112214056       10.6098986282
  H        14.4190988033        3.2268857833       10.2605165400
  O        16.1134670461        3.8399257581        9.2581919132
  H        17.0365081930        3.9515139121        8.9059524274
  H        15.7309182290        4.7084076926        9.1005148953
  O        14.3430774462        5.5751423835       10.2191136394
  H        14.3213117975        4.7471537486       10.8018594154
  H        14.7319671387        6.1778016549       10.8508837971
  O        21.5784292079        4.0333215851        9.5188463343
  H        22.3130283024        4.7082022099        9.3639005479
  H        22.1051699420        3.4713669185       10.0978209730
     166
 i =       54, time =       16.200, E =     -1042.5990368583
  C        27.7265102267        5.9235039730        6.4146377700
  O        28.1311279235        6.9920590805        7.0672924502
  O        28.2607183543        5.2393942573        5.4382976052
  C        26.3198342363        5.2275071547        6.6158924005
  H        26.3826127612        4.2156388059        6.1758857341
  H        25.8463134471        5.0472226047        7.6238289251
  C        25.2209939294        6.0157415471        5.7092105649
  H        24.2133301928        5.9090285200        6.1640918684
  H        25.4885444070        7.1531278882        5.6457268518
  C        25.2326757191        5.6394197303        4.1833573275
  H        26.1451173447        4.9395628446        4.0777110774
  C        25.1001559642        6.7555847373        3.1802367234
  O        24.4987127666        7.9266135363        3.6798393918
  O        25.4747426899        6.1350070999        1.7182979996
  C        24.1913080559        4.5281897842        3.8673179758
  H        24.1571140259        4.5220770229        2.7518268867
  H        24.3381353382        3.5070297174        4.3716048452
  C        22.7783545352        4.8620639032        4.3056683052
  H        22.6632172047        6.0270569981        4.2449661113
  C        22.5319587897        4.4100466612        5.7673238589
  O        21.6734664428        5.0235975770        6.6732302379
  O        23.3535643180        3.2733637181        6.1906812213
  C        21.6820690043        4.1715101748        3.3652507286
  H        22.2416902762        3.9741821442        2.4740623043
  H        21.4510513113        3.2859006330        3.9151145549
  C        20.5003126778        4.9562291590        3.1950457986
  H        20.3146866369        5.4492646162        4.1099040862
  C        20.7986661001        6.1272403169        2.3654437421
  O        21.2644369275        5.9507858020        1.0767268310
  O        20.5305981690        7.2263896813        2.8298873572
  C        19.2227683424        4.4357494644        2.7376936986
  H        19.3272054678        4.1001524830        1.7228441502
  H        18.5432885105        5.2353615286        2.5742338233
  C        18.5773163587        3.3890929682        3.5553439739
  H        19.1052462248        2.4665258590        3.4980126431
  C        18.6610509805        3.6904990520        5.0521005990
  O        18.6144124289        4.9086376949        5.3459694360
  O        18.7906668995        2.6844941359        5.9044299986
  C        17.0369416200        3.0833617122        3.2579454789
  H        16.9714439857        2.4393512792        2.2865395761
  H        16.6220028303        2.4709414619        4.0468865208
  C        16.1792556176        4.3626738416        3.2347904384
  H        16.8360636492        5.0004098955        3.7427805855
  C        15.9518092378        4.8122984828        1.8796405977
  O        16.2690579171        6.0015340272        1.7205677936
  O        15.3249570406        4.1988169308        0.9580104748
  C        14.8862084600        4.4353589657        3.9722369349
  H        15.1533867534        4.1708583088        5.0047549224
  H        14.6200092816        5.4476927836        3.9791043194
  C        14.2516769160        1.8278910328        3.9082804617
  O        14.1985118116        1.1789829331        2.8925987379
  O        14.5637914110        1.5621769794        5.1284122896
  C        13.8455225890        3.4362306448        3.5567525566
  H        13.9529807343        3.5336328496        2.4257503294
  C        12.3433075511        3.5098386905        3.7432018860
  H        12.0408181349        2.5869644900        3.1771314418
  H        11.9627067483        3.3055552282        4.6862375373
  C        11.6668913731        4.7717535084        3.3586601234
  H        11.9269200056        4.8209173140        2.2764363571
  C        11.8931713636        5.8938167078        4.2826095150
  O        12.1619787937        5.6917008804        5.5058998918
  O        11.6277775987        7.0544212144        3.8848178632
  C        10.0981228009        4.6744042084        3.4555621356
  H         9.7823036436        4.7114359459        4.5445314811
  H         9.7163405926        5.6069454600        2.9069960168
  C         9.5191921229        3.4116646443        2.7521359961
  H         9.7336708717        2.5009371273        3.3232696661
  C         9.9705698227        3.3617499294        1.2796862461
  O         9.7655563232        2.3525773159        0.6066041421
  O        10.4258867310        4.3794601335        0.6861149134
  C         7.9919004824        3.4088814213        2.7348952111
  H         7.6816912211        4.0426263091        1.8806372936
  H         7.5508102811        2.3842433887        2.6332259850
  C         7.2926874226        3.9303706392        4.0844309741
  H         7.5580634745        3.2799341673        4.8998529623
  C         7.3804506415        5.3285201111        4.2448100509
  O         7.0383096218        5.9907823802        3.1945499367
  O         7.6506967759        6.0081874323        5.4070708617
  C         5.7399181674        3.6942331551        3.9358389320
  H         5.2915651342        4.1076111839        2.9722494570
  H         5.2079218110        4.3234147506        4.7271651336
  C         5.3516744855        2.2601293134        4.2243213926
  H         6.0876675797        1.6507655964        3.6563121032
  C         5.4939216353        1.6447772329        5.7432518235
  O         6.0537986332        2.4536904274        6.6385270819
  O         5.0311538016        0.5457675795        6.0565637380
  C         3.9831434428        1.6591626999        3.7685671132
  H         3.8599841392        1.6689771031        2.7028229203
  H         3.8756498203        0.5768223301        4.0838119339
  C         2.7910858819        2.5564897588        4.3728742834
  H         3.2220047958        3.5752509856        4.4291849092
  C         1.7023809298        2.7407515264        3.3392269190
  O         1.9604870150        3.3995622632        2.2830784100
  O         0.4936762999        2.4291092046        3.6035591951
  C         2.3412808475        2.3026586390        5.8349940265
  H         2.1226034656        1.2739756900        5.8944623893
  H         3.0961107388        2.5661628231        6.5230118960
  H         1.3625401515        2.7971778497        6.1086869961
 Cu        19.9083547458        4.2529762190        6.9186200778
 Pb        13.3668396379        4.0212577605        6.3899484031
  O        20.7901419556        6.8721495782       10.6899167082
  H        21.0852617086        5.9264882756       10.8836007299
  H        20.9920581169        7.1073663183       11.6701636460
  O        18.8842576047        4.9250928271        8.7509048337
  H        19.1340733063        4.8201120535        9.7229273540
  H        19.1507668358        5.8765229299        8.5224627494
  O        14.8396358843        1.9776596023        7.5614028417
  H        15.1587889508        2.3901721864        8.3844067788
  H        14.9038325430        0.8537637874        7.4862545756
  O        12.0170027685        5.9274503463        8.0708809665
  H        12.7976917504        5.9231188424        8.6613959297
  H        12.1399564477        7.0032059738        7.5472954737
  O        19.7243831446        6.2918054008        7.0946481777
  H        20.6365073166        6.6946707613        7.2178978166
  H        19.6322250295        6.9347824125        6.3116308185
  O        21.0094714110        2.4001858401        6.8915932865
  H        22.0315985326        2.4236084004        6.9253958230
  H        20.7061678057        1.5478825945        7.1977633062
  O        18.1968667719        0.5592922115        5.1451686531
  H        18.4055439786       -0.4219971274        4.9879819638
  H        17.2550906494        0.5750438657        4.6884946117
  O        14.8137393815        5.9647796567        7.7025369439
  H        15.5100674804        5.8832431835        7.0295835648
  H        14.6445811255        6.9567629093        7.5754764216
  O        11.2910823711        1.7482084915        5.0322018267
  H        11.4365478474        0.6780034687        4.9674223743
  H        10.4363961772        1.6945566637        5.4840868675
  O        23.8770954037        4.9041775847        9.0206172984
  H        24.4677991605        4.6717599446        8.0962606776
  H        24.3346879701        5.8978312870        9.2455429687
  O         9.5871664537        4.6006335145        6.8019278878
  H         9.0178240478        3.8853235196        6.9802629214
  H         8.7883394444        4.9542562679        6.1601888348
  O        11.7565503247        7.8146525918        6.2440202854
  H        11.5155113284        8.8305037394        6.2110742660
  H        11.0491318049        7.4145699903        5.6594417723
  O        16.3842028701        6.1018048293        5.8084173579
  H        17.3827120741        5.9456530150        5.6357057493
  H        16.0691797848        7.0519018663        5.5032229472
  O        12.4080053829       -0.7768255610        7.6086790611
  H        11.5999342652       -0.7425100491        7.0522686593
  H        12.3271469220       -1.2618665254        8.4734671485
  O        19.3515015706        2.4856742522        9.0328917102
  H        19.2294754405        1.5438105030        9.2718913480
  H        19.5510822271        2.8532773735        9.9141144578
  O        20.5689357357        7.8665857552        5.2769964411
  H        21.2600214603        7.7504602588        4.5716346924
  H        20.1861307549        8.7161342886        4.8138220664
  O        14.0387425990        7.0857010130        3.3764523127
  H        14.7169634857        7.1697690487        2.6469589197
  H        13.2653885658        7.7404034994        3.1581591440
  O        12.1561468490        1.6952878890        9.0009158986
  H        12.5098183473        1.6935321703        9.9176904645
  H        11.2086511036        1.7484457039        9.2145044318
  O        14.0979890245        2.3709192405        9.8989303793
  H        14.4327531188        1.7009653119       10.6070133631
  H        14.4228839395        3.2159777674       10.2604745264
  O        16.1154499539        3.8391007943        9.2572844061
  H        17.0328020476        3.9492815467        8.8970115286
  H        15.7325572608        4.7081488456        9.1053190429
  O        14.3422469535        5.5769412907       10.2214822583
  H        14.3387501211        4.7422964414       10.7890591018
  H        14.7337832453        6.1730206052       10.8588595167
  O        21.5776321643        4.0321678062        9.5209715316
  H        22.3092553998        4.6937400648        9.3502273150
  H        22.1006661639        3.4745952149       10.0925261545
     166
 i =       55, time =       16.500, E =     -1042.6187550791
  C        27.7262719792        5.9226043253        6.4161277262
  O        28.1306668040        6.9948313182        7.0662182048
  O        28.2611827380        5.2392319045        5.4380686163
  C        26.3189449531        5.2251239152        6.6178835034
  H        26.3913109010        4.2152087328        6.1838918990
  H        25.8481755750        5.0343437971        7.6300543973
  C        25.2198793215        6.0147152176        5.7118972811
  H        24.2110342093        5.9047660765        6.1753128180
  H        25.4848320431        7.1480799660        5.6557999808
  C        25.2350326294        5.6444140573        4.1832599019
  H        26.1487691561        4.9300337413        4.0827026332
  C        25.1006456935        6.7558393676        3.1828913865
  O        24.4981484544        7.9209339402        3.6826417103
  O        25.4753806926        6.1279239262        1.7162526975
  C        24.1934157317        4.5292119609        3.8652746858
  H        24.1641491715        4.5190846032        2.7413103501
  H        24.3418878588        3.5041307007        4.3689556566
  C        22.7789457392        4.8607666330        4.3032115824
  H        22.6609586620        6.0406348780        4.2388774349
  C        22.5352583932        4.4101406412        5.7743377145
  O        21.6742904967        5.0243503788        6.6730636080
  O        23.3543052206        3.2752447086        6.1901033685
  C        21.6813057284        4.1709494479        3.3644868289
  H        22.2426031343        3.9750993844        2.4710280080
  H        21.4558829559        3.2868283760        3.9139522442
  C        20.5001005477        4.9534859346        3.1951336245
  H        20.3146170328        5.4490168351        4.1102304774
  C        20.8002807126        6.1235921807        2.3612455157
  O        21.2646783192        5.9475210194        1.0779927902
  O        20.5280017475        7.2237481904        2.8305934407
  C        19.2220568288        4.4363501275        2.7398576148
  H        19.3217932349        4.1100684354        1.7166438370
  H        18.5360177750        5.2361395052        2.5821313437
  C        18.5779419068        3.3904181535        3.5551347662
  H        19.1018016349        2.4695679912        3.5009582155
  C        18.6604461064        3.6897675303        5.0509055165
  O        18.6100119972        4.9069085471        5.3422630619
  O        18.7888747520        2.6777456722        5.9036033367
  C        17.0374423441        3.0840334227        3.2593399484
  H        16.9742211273        2.4411124865        2.2873148460
  H        16.6244298515        2.4640443994        4.0537754199
  C        16.1792982727        4.3616528816        3.2336199347
  H        16.8403400474        5.0024914338        3.7417406202
  C        15.9511792453        4.8080252024        1.8789010236
  O        16.2697637505        5.9970393594        1.7194193978
  O        15.3248297075        4.1968999714        0.9548526791
  C        14.8852726986        4.4388153100        3.9732691827
  H        15.1524363147        4.1725882708        5.0003451253
  H        14.6283304948        5.4531536808        3.9761015426
  C        14.2513322406        1.8232615245        3.9079596414
  O        14.1994102147        1.1817991235        2.8895153189
  O        14.5634526289        1.5620938155        5.1261467435
  C        13.8443949082        3.4347509061        3.5588989419
  H        13.9549810406        3.5265785568        2.4179508490
  C        12.3442426247        3.5090432913        3.7429744520
  H        12.0455962513        2.5991474681        3.1782425897
  H        11.9601818800        3.3056934615        4.6922035467
  C        11.6650809771        4.7701142826        3.3594149636
  H        11.9240329529        4.8116161149        2.2686586683
  C        11.8963744916        5.8930701208        4.2826114977
  O        12.1624141030        5.6946797726        5.5042667740
  O        11.6261485803        7.0558822655        3.8816749396
  C        10.0990800525        4.6752519525        3.4571986935
  H         9.7852124198        4.7141153685        4.5410504291
  H         9.7219704637        5.6020902741        2.9106279662
  C         9.5192088346        3.4137387930        2.7533236164
  H         9.7406961417        2.4983181305        3.3176276177
  C         9.9700091446        3.3657494975        1.2818167535
  O         9.7662429241        2.3580975901        0.6057620561
  O        10.4272559341        4.3832693104        0.6845289474
  C         7.9931850420        3.4098267564        2.7336756202
  H         7.6845984554        4.0499772139        1.8796985061
  H         7.5448467876        2.3836232531        2.6356319586
  C         7.2926722082        3.9285177541        4.0860151976
  H         7.5590167134        3.2791178653        4.9039128131
  C         7.3820942896        5.3291989466        4.2439054515
  O         7.0392881979        5.9879556807        3.1959304964
  O         7.6508455158        6.0071392438        5.4041272014
  C         5.7398610869        3.6963977927        3.9370624858
  H         5.2917433914        4.1116171474        2.9679990492
  H         5.2104274094        4.3324801788        4.7209903210
  C         5.3519447762        2.2633830170        4.2244084319
  H         6.0819814242        1.6474050622        3.6563657141
  C         5.4926767279        1.6481194907        5.7451837537
  O         6.0528532717        2.4557693440        6.6367913534
  O         5.0319838410        0.5429894036        6.0583434716
  C         3.9832542919        1.6549213956        3.7687818579
  H         3.8554986684        1.6642811987        2.6906827857
  H         3.8742934224        0.5784511955        4.0779312110
  C         2.7893216964        2.5537350274        4.3709187350
  H         3.2325966121        3.5721544728        4.4170040533
  C         1.7022297299        2.7410543831        3.3360205375
  O         1.9595812390        3.4002604727        2.2811435965
  O         0.4943270508        2.4389457433        3.6021428471
  C         2.3413854519        2.3087894529        5.8340399891
  H         2.1274316086        1.2795727652        5.9135836555
  H         3.0963278283        2.5677302822        6.5347364243
  H         1.3551669227        2.7892333045        6.1082432536
 Cu        19.9086975008        4.2530304961        6.9196235972
 Pb        13.3667669453        4.0213968615        6.3899952688
  O        20.7910350142        6.8788555543       10.6895945951
  H        21.0824891568        5.9275412849       10.8671304687
  H        20.9896820327        7.1142837549       11.6661555888
  O        18.8815578063        4.9227109610        8.7547014277
  H        19.1505954654        4.8138531811        9.7205695776
  H        19.1559894562        5.8703949498        8.5122683021
  O        14.8408964175        1.9724124596        7.5627662568
  H        15.1541179150        2.3827514387        8.3948308727
  H        14.9094641980        0.8473367333        7.4787977780
  O        12.0189626041        5.9353170532        8.0728356946
  H        12.8007544817        5.9241936058        8.6620776655
  H        12.1497715901        7.0132722672        7.5420903210
  O        19.7214854957        6.2869684896        7.0950177203
  H        20.6265452511        6.6914620358        7.2295598714
  H        19.6322463709        6.9355959976        6.3208311856
  O        21.0117134179        2.3996189699        6.8899379679
  H        22.0358446290        2.4191255428        6.9122594572
  H        20.7219440159        1.5534532505        7.2038284888
  O        18.1951596987        0.5584812699        5.1433870434
  H        18.4135020504       -0.4278190424        4.9708590548
  H        17.2546692929        0.5579048143        4.7028606729
  O        14.8135266957        5.9595543819        7.7017934306
  H        15.5133043016        5.8938841709        7.0213422138
  H        14.6486302365        6.9474801560        7.5694424483
  O        11.2888408639        1.7547044577        5.0313956205
  H        11.4436832992        0.6779301343        4.9753994584
  H        10.4380424371        1.6887041297        5.4823009446
  O        23.8799760725        4.9043560020        9.0226819976
  H        24.4532132592        4.6755896338        8.0970602278
  H        24.3348854154        5.8953389059        9.2474271078
  O         9.5846898478        4.6053590204        6.8033988607
  H         9.0249263046        3.8869361497        6.9863784573
  H         8.7970606314        4.9510698598        6.1417632687
  O        11.7577490581        7.8224683351        6.2503315362
  H        11.5033831123        8.8263479842        6.1869056434
  H        11.0565581333        7.4032656167        5.6629858604
  O        16.3843726990        6.1042229666        5.8075444156
  H        17.3814367494        5.9402961882        5.6349591320
  H        16.0771704522        7.0516129050        5.5011643138
  O        12.4100572353       -0.7864775595        7.6080481203
  H        11.5975657579       -0.7442727882        7.0636572110
  H        12.3225482761       -1.2686601275        8.4831531502
  O        19.3511910940        2.4866245248        9.0336006973
  H        19.2281978658        1.5446469825        9.2730961407
  H        19.5563816316        2.8473720597        9.9160560311
  O        20.5682044081        7.8674061915        5.2769090876
  H        21.2493295753        7.7512570168        4.5629052774
  H        20.1813157529        8.7216307232        4.8184961610
  O        14.0412557282        7.0915660669        3.3743721028
  H        14.7170574938        7.1762093765        2.6459298769
  H        13.2543383374        7.7364755803        3.1548649874
  O        12.1523358834        1.6981536245        8.9988904660
  H        12.4939483095        1.6890394425        9.9129714459
  H        11.1986390685        1.7497468571        9.2015768297
  O        14.0984083224        2.3680829597        9.9058858392
  H        14.4351883709        1.6907206561       10.6036571937
  H        14.4274368846        3.2078643168       10.2593287810
  O        16.1168829441        3.8382741576        9.2561597810
  H        17.0276367042        3.9490708298        8.8862272356
  H        15.7320274224        4.7092771649        9.1109592279
  O        14.3409020634        5.5788076492       10.2244621941
  H        14.3556636279        4.7362173252       10.7757176016
  H        14.7346028470        6.1668536169       10.8685336513
  O        21.5767542763        4.0317313718        9.5227812088
  H        22.3052008635        4.6786289509        9.3369297568
  H        22.0991234242        3.4788909661       10.0881854883
     166
 i =       56, time =       16.800, E =     -1042.6380543889
  C        27.7261442316        5.9215907414        6.4173214759
  O        28.1304153522        6.9978024483        7.0656427162
  O        28.2627010409        5.2387835958        5.4378179194
  C        26.3182301264        5.2235741754        6.6200405579
  H        26.4013372472        4.2171735565        6.1914718542
  H        25.8487077465        5.0202969561        7.6344631076
  C        25.2188054602        6.0140189116        5.7154088494
  H        24.2074639024        5.8974607376        6.1857782105
  H        25.4828700511        7.1426803569        5.6658958208
  C        25.2376446695        5.6501096475        4.1829062418
  H        26.1505404268        4.9223935630        4.0886469701
  C        25.1017855271        6.7560349700        3.1865463284
  O        24.4975760563        7.9147464716        3.6853585572
  O        25.4762287342        6.1214893373        1.7144012994
  C        24.1954925719        4.5305651185        3.8635554067
  H        24.1699325091        4.5177887219        2.7321511327
  H        24.3463061297        3.5018365493        4.3673117378
  C        22.7788399641        4.8598548320        4.3009421123
  H        22.6627550455        6.0509335092        4.2325325026
  C        22.5387293199        4.4102733137        5.7813339412
  O        21.6754194587        5.0252214581        6.6734634385
  O        23.3552407243        3.2771362998        6.1894364615
  C        21.6813335355        4.1707658800        3.3636339523
  H        22.2462619574        3.9767772715        2.4686143530
  H        21.4629624173        3.2882747230        3.9124529100
  C        20.4995517513        4.9504588485        3.1952484170
  H        20.3141198973        5.4501915629        4.1102624299
  C        20.8017052879        6.1206144807        2.3569577516
  O        21.2647123537        5.9445061770        1.0789864100
  O        20.5249008157        7.2210968044        2.8313830431
  C        19.2218241372        4.4367716345        2.7415657102
  H        19.3184282353        4.1204969318        1.7081365482
  H        18.5295844316        5.2381199074        2.5891526436
  C        18.5782771768        3.3909592153        3.5546167743
  H        19.1001843052        2.4708943304        3.5022192460
  C        18.6594398428        3.6886669923        5.0502065371
  O        18.6061940222        4.9043576649        5.3387104544
  O        18.7865600743        2.6711109161        5.9024170116
  C        17.0380122155        3.0846277990        3.2611835057
  H        16.9784328975        2.4402962575        2.2875520773
  H        16.6284158566        2.4586018218        4.0581050675
  C        16.1785989302        4.3604200757        3.2324269664
  H        16.8454136954        5.0052655865        3.7387437511
  C        15.9503740158        4.8042427338        1.8776567781
  O        16.2705522856        5.9928170835        1.7182976400
  O        15.3248852909        4.1942164096        0.9512693159
  C        14.8848584637        4.4418347991        3.9745196353
  H        15.1530852017        4.1727228453        4.9970594188
  H        14.6354736871        5.4612948242        3.9727983171
  C        14.2509394095        1.8192825873        3.9076090447
  O        14.1998925896        1.1840919230        2.8868347814
  O        14.5630719044        1.5623242819        5.1234592345
  C        13.8433057332        3.4332271363        3.5597007313
  H        13.9578667123        3.5198198577        2.4110768613
  C        12.3450976197        3.5083197024        3.7428532715
  H        12.0474234966        2.6103224910        3.1785589271
  H        11.9599443894        3.3052372746        4.6995447285
  C        11.6632477931        4.7681272466        3.3605203808
  H        11.9225129839        4.8020975586        2.2642577181
  C        11.8991438744        5.8921088585        4.2831086823
  O        12.1623401623        5.6986702401        5.5024738016
  O        11.6247238440        7.0573551360        3.8785547309
  C        10.0997805048        4.6761185902        3.4581367842
  H         9.7882006511        4.7156197754        4.5373661775
  H         9.7295215721        5.5968076611        2.9160196975
  C         9.5197919687        3.4160281297        2.7543893247
  H         9.7474198691        2.4939077790        3.3119190284
  C         9.9701591982        3.3693908141        1.2834256317
  O         9.7671567019        2.3625931357        0.6042273189
  O        10.4286140797        4.3873353117        0.6830349713
  C         7.9943875387        3.4105471469        2.7326774755
  H         7.6882612631        4.0565273170        1.8794983080
  H         7.5421457972        2.3847983996        2.6372339052
  C         7.2930646140        3.9264661770        4.0868495863
  H         7.5598788365        3.2768468523        4.9100556203
  C         7.3841499707        5.3307171079        4.2431893113
  O         7.0403862931        5.9851159513        3.1971036194
  O         7.6509374036        6.0053804081        5.4017921988
  C         5.7398502570        3.6978480814        3.9394651506
  H         5.2920998436        4.1156785223        2.9640435213
  H         5.2130011384        4.3395734495        4.7160911362
  C         5.3530934839        2.2660659193        4.2246539961
  H         6.0763670472        1.6447854232        3.6554007497
  C         5.4914246975        1.6515112060        5.7474091523
  O         6.0517395579        2.4581182998        6.6353579651
  O         5.0330945822        0.5398641561        6.0600591486
  C         3.9837005077        1.6503892730        3.7686851727
  H         3.8532264504        1.6594251611        2.6785841384
  H         3.8750117594        0.5826130312        4.0724404111
  C         2.7873763087        2.5507893863        4.3693613222
  H         3.2417772372        3.5684492259        4.4064964681
  C         1.7021037379        2.7420350089        3.3329292722
  O         1.9593550237        3.4012284283        2.2785708239
  O         0.4946732854        2.4483491506        3.6009172099
  C         2.3418762381        2.3149348973        5.8335091843
  H         2.1314855533        1.2831747191        5.9314060144
  H         3.0977263927        2.5701697778        6.5453716618
  H         1.3488667109        2.7823605689        6.1054857506
 Cu        19.9092819888        4.2528136370        6.9205912015
 Pb        13.3666646991        4.0214780177        6.3902368966
  O        20.7920925274        6.8856721213       10.6891032807
  H        21.0792791548        5.9280042141       10.8532481271
  H        20.9868332947        7.1213282217       11.6618197774
  O        18.8784873978        4.9205733577        8.7582745441
  H        19.1655841387        4.8079017059        9.7180022622
  H        19.1594056594        5.8639936483        8.5027931766
  O        14.8421194401        1.9659113410        7.5635639326
  H        15.1480802575        2.3761074962        8.4054750990
  H        14.9155689350        0.8380880515        7.4743386925
  O        12.0211776219        5.9432062153        8.0751861692
  H        12.8050838761        5.9253791383        8.6628281470
  H        12.1599360923        7.0240662516        7.5376094541
  O        19.7196090056        6.2817031711        7.0955465912
  H        20.6157084821        6.6891524131        7.2407136617
  H        19.6304484462        6.9360002435        6.3289013554
  O        21.0139512698        2.3992812373        6.8879334485
  H        22.0375842083        2.4160770528        6.8986841681
  H        20.7351034875        1.5567192505        7.2106597723
  O        18.1927677862        0.5577909005        5.1423565275
  H        18.4206357936       -0.4328083183        4.9514012838
  H        17.2560830626        0.5458474120        4.7194406907
  O        14.8134809692        5.9547182341        7.7005995676
  H        15.5169500622        5.9016434236        7.0125040140
  H        14.6514169683        6.9398044777        7.5660031255
  O        11.2873491413        1.7605605362        5.0301979834
  H        11.4490125389        0.6782899885        4.9855564603
  H        10.4390776194        1.6831525236        5.4806988064
  O        23.8833349605        4.9045437703        9.0244592142
  H        24.4375043055        4.6802990921        8.0979736179
  H        24.3332325919        5.8899316031        9.2489521596
  O         9.5821875606        4.6094095379        6.8045202237
  H         9.0290165358        3.8861623155        6.9912424963
  H         8.8077429635        4.9454132266        6.1249508999
  O        11.7587659883        7.8300785869        6.2567032722
  H        11.4913463420        8.8223337937        6.1629450798
  H        11.0631777294        7.3896144139        5.6651831098
  O        16.3849844504        6.1062106123        5.8068331168
  H        17.3782101038        5.9322395364        5.6327183473
  H        16.0839987299        7.0521827839        5.5018863184
  O        12.4122563134       -0.7959290153        7.6077499556
  H        11.5975089306       -0.7454473911        7.0748927217
  H        12.3181402032       -1.2747601850        8.4919172909
  O        19.3512391388        2.4871609834        9.0337363215
  H        19.2254476821        1.5444728437        9.2760820496
  H        19.5639085057        2.8398855536        9.9157537363
  O        20.5682485192        7.8687860791        5.2768021628
  H        21.2390538123        7.7552542813        4.5558269407
  H        20.1779953863        8.7271060663        4.8225802692
  O        14.0436835245        7.0968890627        3.3722727767
  H        14.7154935000        7.1796484814        2.6463437628
  H        13.2467604459        7.7336775340        3.1526962865
  O        12.1484851854        1.7007053426        8.9969696341
  H        12.4778384787        1.6846600659        9.9084489162
  H        11.1901249373        1.7477613250        9.1875711385
  O        14.0983181540        2.3653203030        9.9125135666
  H        14.4371282607        1.6803672491       10.6002349794
  H        14.4324238478        3.1994250400       10.2580456971
  O        16.1185859110        3.8366824314        9.2546533317
  H        17.0221712346        3.9492514512        8.8770963344
  H        15.7307425240        4.7129379359        9.1158452146
  O        14.3390432417        5.5809156876       10.2270580197
  H        14.3708131775        4.7327846697       10.7638012558
  H        14.7360338040        6.1600239352       10.8790097930
  O        21.5754884439        4.0313380779        9.5246862125
  H        22.3000918647        4.6616209362        9.3237621583
  H        22.0988965730        3.4825112115       10.0861573854
     166
 i =       57, time =       17.100, E =     -1042.6589741415
  C        27.7265690339        5.9197681019        6.4183300238
  O        28.1303632508        7.0010418108        7.0649374802
  O        28.2650442112        5.2386381287        5.4378291892
  C        26.3173697655        5.2219942545        6.6218353848
  H        26.4095462485        4.2184026234        6.1984985182
  H        25.8495605463        5.0077239321        7.6409499678
  C        25.2184241802        6.0125722568        5.7192422707
  H        24.2050082966        5.8930129616        6.1951641990
  H        25.4788005468        7.1360431662        5.6759014583
  C        25.2401245065        5.6553995379        4.1830032688
  H        26.1491082432        4.9188238929        4.0934991703
  C        25.1027598157        6.7570517291        3.1892407105
  O        24.4973859935        7.9081914662        3.6875654245
  O        25.4777549017        6.1144633601        1.7134399290
  C        24.1973365768        4.5325301847        3.8615424645
  H        24.1759192171        4.5175280093        2.7234277871
  H        24.3519121291        3.4988992179        4.3667744684
  C        22.7783964689        4.8589359440        4.2988367960
  H        22.6654800418        6.0585989166        4.2276042395
  C        22.5418585923        4.4106868347        5.7889512491
  O        21.6771851689        5.0260581878        6.6738652642
  O        23.3553042116        3.2795541075        6.1887624015
  C        21.6819652616        4.1703031875        3.3625819185
  H        22.2511466518        3.9770610382        2.4667991896
  H        21.4712280162        3.2883421356        3.9123201203
  C        20.4988124760        4.9476407342        3.1954217312
  H        20.3133988021        5.4512500722        4.1127536856
  C        20.8028129570        6.1172344116        2.3530940200
  O        21.2650483493        5.9418627878        1.0796982678
  O        20.5217256130        7.2180042313        2.8315180894
  C        19.2216566683        4.4374091778        2.7434805712
  H        19.3147602045        4.1280791528        1.6998706535
  H        18.5216147751        5.2415085881        2.5970493771
  C        18.5782464281        3.3915695620        3.5547860829
  H        19.0967547137        2.4721752064        3.5040085118
  C        18.6582329306        3.6870972575        5.0493156990
  O        18.6017250888        4.9018260089        5.3351352818
  O        18.7843125870        2.6639474920        5.9010943904
  C        17.0386433704        3.0848739596        3.2618092946
  H        16.9805830130        2.4378174354        2.2884035822
  H        16.6321155783        2.4524185492        4.0645616937
  C        16.1787516353        4.3595456781        3.2311312336
  H        16.8513706559        5.0097828599        3.7374607880
  C        15.9496870118        4.7998214998        1.8769336801
  O        16.2709224159        5.9883897730        1.7170816962
  O        15.3255459864        4.1918059786        0.9476778774
  C        14.8840703634        4.4446914258        3.9756171691
  H        15.1559691366        4.1714431966        4.9958622272
  H        14.6413308221        5.4725700429        3.9689253063
  C        14.2505265036        1.8154169711        3.9070353740
  O        14.2003741267        1.1868872875        2.8845059517
  O        14.5623390783        1.5635778727        5.1210201613
  C        13.8419050088        3.4319832341        3.5608007044
  H        13.9586273262        3.5123856242        2.4039977080
  C        12.3462056223        3.5079796940        3.7428306130
  H        12.0478503339        2.6189662344        3.1799108803
  H        11.9615908637        3.3041874365        4.7079929742
  C        11.6618568315        4.7662183327        3.3611883686
  H        11.9214846672        4.7936918712        2.2603807980
  C        11.9018378806        5.8910486697        4.2828699329
  O        12.1620988166        5.7031421482        5.5000375928
  O        11.6233275050        7.0588756824        3.8758644751
  C        10.1003931809        4.6766749618        3.4585407378
  H         9.7911207010        4.7158961684        4.5329721792
  H         9.7370520142        5.5902249386        2.9207807247
  C         9.5208827091        3.4180633211        2.7550163673
  H         9.7529379522        2.4894034219        3.3038507818
  C         9.9699738654        3.3727046886        1.2854116029
  O         9.7688172837        2.3675469258        0.6031117167
  O        10.4306262226        4.3922249314        0.6811596055
  C         7.9955728723        3.4118057122        2.7321997447
  H         7.6907324899        4.0616357358        1.8802316472
  H         7.5394006400        2.3880545535        2.6379158443
  C         7.2932676029        3.9241126919        4.0872844235
  H         7.5631095095        3.2726953139        4.9133173142
  C         7.3862158997        5.3321872401        4.2419787289
  O         7.0411359533        5.9824404590        3.1981338775
  O         7.6513886522        6.0037788789        5.3995074727
  C         5.7397194305        3.6994315916        3.9416636466
  H         5.2944974164        4.1185155245        2.9596168482
  H         5.2179032540        4.3458389285        4.7092770945
  C         5.3538943617        2.2692726214        4.2244138718
  H         6.0712766032        1.6428147816        3.6528666749
  C         5.4898085799        1.6552283859        5.7494492989
  O         6.0507273898        2.4607843077        6.6329566815
  O         5.0336425681        0.5372527090        6.0611376146
  C         3.9833421093        1.6467648396        3.7689259066
  H         3.8484974907        1.6537677156        2.6673250490
  H         3.8757818114        0.5882081586        4.0678529604
  C         2.7860457248        2.5476083748        4.3675626642
  H         3.2508332078        3.5643988380        4.3983734552
  C         1.7019142728        2.7425115440        3.3292129890
  O         1.9597691765        3.4023335449        2.2761339186
  O         0.4944456053        2.4579008088        3.5989676869
  C         2.3416169999        2.3215546382        5.8327075449
  H         2.1386339023        1.2863431374        5.9476789005
  H         3.0966964750        2.5733075202        6.5566186504
  H         1.3409597504        2.7761145089        6.1024800276
 Cu        19.9099752621        4.2526958157        6.9219164560
 Pb        13.3664056738        4.0216064626        6.3905031354
  O        20.7935571118        6.8922459199       10.6885424845
  H        21.0759982479        5.9301336952       10.8385237825
  H        20.9811876843        7.1272111256       11.6552075393
  O        18.8763929735        4.9184081416        8.7616924452
  H        19.1771251942        4.8002201901        9.7147495823
  H        19.1650343878        5.8583807869        8.4961224183
  O        14.8436678803        1.9599334930        7.5638742220
  H        15.1424867170        2.3690900290        8.4148315893
  H        14.9218779327        0.8291533299        7.4714773946
  O        12.0240113102        5.9511685470        8.0775042253
  H        12.8100938287        5.9252091170        8.6637320783
  H        12.1692969679        7.0343951739        7.5343745189
  O        19.7175501602        6.2766477112        7.0956079777
  H        20.6071782501        6.6859536422        7.2498233836
  H        19.6280987619        6.9355791003        6.3399190518
  O        21.0152873414        2.3996366092        6.8856214325
  H        22.0356260575        2.4121647872        6.8831275810
  H        20.7464148479        1.5598012423        7.2163833722
  O        18.1899898191        0.5568570663        5.1413147968
  H        18.4258559941       -0.4405262758        4.9334160422
  H        17.2570254789        0.5340682859        4.7339102217
  O        14.8124206656        5.9496607400        7.6995878559
  H        15.5209230807        5.9095997896        7.0044398003
  H        14.6535930213        6.9337904711        7.5627270342
  O        11.2862389023        1.7657532200        5.0292660387
  H        11.4527803737        0.6769250140        4.9961667034
  H        10.4390844483        1.6760674224        5.4784236100
  O        23.8870733242        4.9046753989        9.0258369073
  H        24.4192768000        4.6862793558        8.1010680676
  H        24.3303874716        5.8796902764        9.2517765201
  O         9.5806457809        4.6133506483        6.8055594270
  H         9.0332238427        3.8805085044        6.9960012576
  H         8.8190249658        4.9403776827        6.1074890874
  O        11.7593622771        7.8381079525        6.2626608220
  H        11.4785094261        8.8178342399        6.1398257589
  H        11.0711498207        7.3761095753        5.6662343257
  O        16.3857549780        6.1077426408        5.8064820689
  H        17.3742632118        5.9231712007        5.6287726129
  H        16.0893907637        7.0515208661        5.5008676599
  O        12.4153687570       -0.8045251673        7.6076682778
  H        11.5976230558       -0.7492363070        7.0872551535
  H        12.3151634726       -1.2791184174        8.4990010699
  O        19.3515390992        2.4871627443        9.0340914130
  H        19.2221034435        1.5472751131        9.2773707371
  H        19.5726247971        2.8340692338        9.9156397286
  O        20.5688539412        7.8698643188        5.2773066908
  H        21.2288611454        7.7585447983        4.5505676230
  H        20.1734831512        8.7326665104        4.8287840803
  O        14.0460441048        7.1026832069        3.3708034353
  H        14.7152015610        7.1806313028        2.6476897629
  H        13.2397731617        7.7308906229        3.1512097446
  O        12.1447390425        1.7027439575        8.9948636416
  H        12.4635832560        1.6811177935        9.9029565304
  H        11.1796108061        1.7419198487        9.1742776266
  O        14.0988082485        2.3629592472        9.9189547455
  H        14.4370757241        1.6701514293       10.5974759525
  H        14.4374832483        3.1911802845       10.2577032579
  O        16.1199398040        3.8348923067        9.2533774444
  H        17.0197468521        3.9523819781        8.8648948367
  H        15.7300908475        4.7191929502        9.1230112783
  O        14.3375494845        5.5827444265       10.2294122853
  H        14.3884371258        4.7290689883       10.7531368374
  H        14.7356793720        6.1516260200       10.8887938641
  O        21.5745347294        4.0309331693        9.5266511305
  H        22.2973103227        4.6433307775        9.3085588584
  H        22.0989944151        3.4869565096       10.0823696304
     166
 i =       58, time =       17.400, E =     -1042.6795640912
  C        27.7267667760        5.9186001589        6.4200730389
  O        28.1300010799        7.0048848863        7.0642084423
  O        28.2668677427        5.2381240888        5.4379460843
  C        26.3163183302        5.2208352813        6.6234713417
  H        26.4184338359        4.2220996829        6.2059626677
  H        25.8479219192        4.9934298843        7.6487485704
  C        25.2185626257        6.0111148682        5.7225362117
  H        24.2017859914        5.8875318754        6.2037469498
  H        25.4766191519        7.1304568340        5.6842325316
  C        25.2427494926        5.6599300582        4.1831833598
  H        26.1462453631        4.9153794908        4.0996987480
  C        25.1032342793        6.7582751043        3.1917239263
  O        24.4976043206        7.9017490925        3.6893811267
  O        25.4788553695        6.1071693236        1.7132663618
  C        24.1987644471        4.5342623255        3.8603184060
  H        24.1823457119        4.5180187537        2.7172513099
  H        24.3563926650        3.4987979635        4.3670264741
  C        22.7783158408        4.8573937959        4.2963927103
  H        22.6704119525        6.0647640282        4.2246768698
  C        22.5449901685        4.4108540520        5.7958707413
  O        21.6790956833        5.0269688876        6.6751134710
  O        23.3555560537        3.2826749911        6.1879269481
  C        21.6835645747        4.1696186912        3.3624084815
  H        22.2562622770        3.9765877595        2.4628927997
  H        21.4798774928        3.2889054194        3.9105481712
  C        20.4993066814        4.9450595818        3.1959647943
  H        20.3134800125        5.4525836029        4.1173575334
  C        20.8046222545        6.1133126918        2.3497564326
  O        21.2651231302        5.9396606626        1.0813993802
  O        20.5188384829        7.2149591502        2.8314678233
  C        19.2217349299        4.4380282624        2.7447048745
  H        19.3127370546        4.1364039288        1.6930321147
  H        18.5134534932        5.2449681962        2.6045960459
  C        18.5781986560        3.3919581152        3.5547091670
  H        19.0935620048        2.4709231187        3.5031277909
  C        18.6568911398        3.6840476229        5.0486791666
  O        18.5976222588        4.8994850328        5.3317644651
  O        18.7821038820        2.6567714100        5.8997197422
  C        17.0395532469        3.0845859850        3.2624671029
  H        16.9813077754        2.4343362892        2.2910075423
  H        16.6356044288        2.4462593289        4.0742645881
  C        16.1790950738        4.3589003132        3.2292852466
  H        16.8575782950        5.0156214943        3.7380717110
  C        15.9493689448        4.7947599774        1.8766090741
  O        16.2717303792        5.9840475684        1.7155457015
  O        15.3260444172        4.1891236352        0.9436623669
  C        14.8836327060        4.4470351204        3.9772461853
  H        15.1578890019        4.1689507839        4.9936311026
  H        14.6453335075        5.4849935265        3.9674431421
  C        14.2497518380        1.8113772119        3.9068403274
  O        14.2014815137        1.1897095083        2.8818417541
  O        14.5618651578        1.5651713477        5.1184403175
  C        13.8396463846        3.4313584880        3.5612369737
  H        13.9604681772        3.5043419372        2.3975878777
  C        12.3472183899        3.5076122167        3.7427821934
  H        12.0455944368        2.6282729243        3.1839335061
  H        11.9629529341        3.3042945078        4.7158183475
  C        11.6606003456        4.7638533504        3.3613145330
  H        11.9213470932        4.7879986099        2.2580793628
  C        11.9049710948        5.8903994612        4.2821969369
  O        12.1624478790        5.7072225783        5.4977272403
  O        11.6218357149        7.0601101485        3.8731176264
  C        10.1014934301        4.6771397249        3.4587606538
  H         9.7894533432        4.7154752827        4.5298985167
  H         9.7451299854        5.5854807852        2.9269728941
  C         9.5217667688        3.4197758371        2.7561508596
  H         9.7577946376        2.4854891054        3.2972250318
  C         9.9700755648        3.3766773166        1.2874870877
  O         9.7707584368        2.3727196643        0.6018402850
  O        10.4328470884        4.3974982585        0.6793524939
  C         7.9967965784        3.4127490558        2.7329699894
  H         7.6931208753        4.0667792162        1.8821175730
  H         7.5368112388        2.3951191476        2.6374399291
  C         7.2931439622        3.9217396682        4.0883786161
  H         7.5663188500        3.2704242690        4.9188845426
  C         7.3882340957        5.3339621887        4.2418756786
  O         7.0417206768        5.9796135887        3.1989589557
  O         7.6521397516        6.0015322822        5.3969511951
  C         5.7397444929        3.7007983356        3.9430086272
  H         5.2980633983        4.1199632165        2.9570462413
  H         5.2250374429        4.3535405265        4.7031806193
  C         5.3547088853        2.2722865595        4.2244468974
  H         6.0671321112        1.6385180727        3.6488662885
  C         5.4882758920        1.6588211495        5.7509609648
  O         6.0494803313        2.4626139477        6.6309210672
  O         5.0343474484        0.5343580324        6.0625347522
  C         3.9841025850        1.6433519817        3.7691296637
  H         3.8429079992        1.6500257876        2.6569350867
  H         3.8774138227        0.5926100437        4.0630224825
  C         2.7851809260        2.5446787035        4.3655554077
  H         3.2572335750        3.5588489029        4.3894288213
  C         1.7010816052        2.7433689364        3.3258513196
  O         1.9596071307        3.4033607714        2.2730626538
  O         0.4941871024        2.4671037751        3.5973772330
  C         2.3408606340        2.3279505215        5.8315936368
  H         2.1447211860        1.2874480860        5.9664118574
  H         3.0980685793        2.5761887306        6.5690785378
  H         1.3357624589        2.7667423702        6.0979243015
 Cu        19.9104756584        4.2524258323        6.9234191601
 Pb        13.3661116135        4.0216723439        6.3909180383
  O        20.7949883480        6.8989642985       10.6880693673
  H        21.0770398099        5.9361428812       10.8239009252
  H        20.9751817196        7.1327176021       11.6470865413
  O        18.8738137222        4.9164213327        8.7651081287
  H        19.1900243559        4.7921426335        9.7086573504
  H        19.1688931817        5.8529858665        8.4903198046
  O        14.8450820633        1.9535314901        7.5642647358
  H        15.1371489549        2.3594797753        8.4237133184
  H        14.9307528080        0.8207065254        7.4683607683
  O        12.0269038022        5.9591265139        8.0799832905
  H        12.8135480084        5.9258952962        8.6652091447
  H        12.1787176346        7.0452108628        7.5291495524
  O        19.7150412678        6.2719985924        7.0960492319
  H        20.5991868602        6.6824855056        7.2610611078
  H        19.6241760510        6.9351483047        6.3509416824
  O        21.0169000001        2.4001177479        6.8829657964
  H        22.0367141774        2.4098743742        6.8668801433
  H        20.7564261924        1.5615302364        7.2183625860
  O        18.1874472896        0.5557670078        5.1399759881
  H        18.4318873250       -0.4499479809        4.9180284046
  H        17.2564708570        0.5218240281        4.7463518470
  O        14.8119565961        5.9452656979        7.6985766850
  H        15.5231014218        5.9174289173        6.9961217350
  H        14.6547989292        6.9271293128        7.5579952926
  O        11.2852516440        1.7704404180        5.0283303950
  H        11.4577575716        0.6744378392        5.0083832627
  H        10.4383879902        1.6715689618        5.4782065151
  O        23.8908129453        4.9048247830        9.0274345490
  H        24.3990216519        4.6938554850        8.1076642793
  H        24.3254452889        5.8673265655        9.2530551525
  O         9.5788330839        4.6169724816        6.8071722179
  H         9.0349473091        3.8717394414        6.9997400904
  H         8.8322165030        4.9326549657        6.0904050247
  O        11.7591617736        7.8462290197        6.2687696799
  H        11.4660139845        8.8123753662        6.1168601007
  H        11.0804882597        7.3608320951        5.6670058889
  O        16.3866260927        6.1093215024        5.8062628974
  H        17.3698124113        5.9112297554        5.6240826362
  H        16.0961428513        7.0514109051        5.4979408400
  O        12.4183576180       -0.8134317575        7.6072013499
  H        11.5957125699       -0.7544999432        7.0987694584
  H        12.3108906030       -1.2819867621        8.5054868569
  O        19.3522781050        2.4874515485        9.0344336802
  H        19.2190456739        1.5513175991        9.2766341354
  H        19.5830934607        2.8269871680        9.9132778425
  O        20.5696228697        7.8718097952        5.2777446547
  H        21.2164950042        7.7619956585        4.5424463678
  H        20.1684293121        8.7350190956        4.8348813147
  O        14.0479567365        7.1089705726        3.3693803193
  H        14.7135539922        7.1833491426        2.6497423617
  H        13.2335402468        7.7276530159        3.1523202164
  O        12.1413691237        1.7045227123        8.9924122874
  H        12.4489870437        1.6781797769        9.8973934839
  H        11.1706120360        1.7363209662        9.1603695613
  O        14.0993280254        2.3608165888        9.9250546112
  H        14.4348951898        1.6615782178       10.5960637321
  H        14.4420331817        3.1828494509       10.2585310260
  O        16.1213957365        3.8335357058        9.2526844958
  H        17.0188692237        3.9547747982        8.8552965638
  H        15.7279730348        4.7255662717        9.1291430480
  O        14.3365152604        5.5851435873       10.2317232950
  H        14.4053052882        4.7257092840       10.7414343916
  H        14.7331642638        6.1431762173       10.8985643055
  O        21.5735692349        4.0305291807        9.5277367702
  H        22.2942338092        4.6269394282        9.2952520392
  H        22.0981735392        3.4905812751       10.0789013486
     166
 i =       59, time =       17.700, E =     -1042.6997634584
  C        27.7273525888        5.9175668305        6.4217434153
  O        28.1295525022        7.0086804474        7.0630445204
  O        28.2686121430        5.2374183433        5.4380033071
  C        26.3153466494        5.2191454198        6.6252656403
  H        26.4275872662        4.2227021341        6.2141818982
  H        25.8479015259        4.9786887497        7.6541941217
  C        25.2189966598        6.0094340910        5.7247279395
  H        24.2006374546        5.8838522006        6.2111835917
  H        25.4728882464        7.1239171838        5.6942885743
  C        25.2450843272        5.6642293808        4.1834121558
  H        26.1403999620        4.9132089528        4.1033507819
  C        25.1036143824        6.7600381446        3.1944768602
  O        24.4979844558        7.8950854712        3.6912421956
  O        25.4798227600        6.0993963925        1.7121484327
  C        24.1996971660        4.5364833754        3.8593227672
  H        24.1913816686        4.5187964765        2.7113291244
  H        24.3634584588        3.5010013737        4.3664476554
  C        22.7781566371        4.8567484265        4.2937721333
  H        22.6735299272        6.0678105471        4.2221171663
  C        22.5480875924        4.4105327215        5.8025065268
  O        21.6803134716        5.0275676132        6.6760548801
  O        23.3559533554        3.2853053975        6.1874307295
  C        21.6845562072        4.1687563249        3.3625759841
  H        22.2626578328        3.9735580428        2.4609481491
  H        21.4874577353        3.2852682272        3.9072175168
  C        20.4994998372        4.9427605540        3.1960026291
  H        20.3147748677        5.4523570364        4.1223544901
  C        20.8061510289        6.1091010426        2.3463633305
  O        21.2660615429        5.9379021682        1.0829434762
  O        20.5162186612        7.2108287158        2.8310775619
  C        19.2211014206        4.4395127889        2.7454898285
  H        19.3105174178        4.1457843058        1.6863949196
  H        18.5052997311        5.2489662923        2.6132461767
  C        18.5780712514        3.3916593188        3.5545728267
  H        19.0880061719        2.4676281010        3.5035703867
  C        18.6553882999        3.6805373768        5.0469939619
  O        18.5937486046        4.8972181519        5.3286408247
  O        18.7795671714        2.6492838245        5.8984282072
  C        17.0403798448        3.0837177624        3.2626130132
  H        16.9843209070        2.4315859906        2.2914273844
  H        16.6378200739        2.4399364052        4.0834351486
  C        16.1795760271        4.3575763743        3.2274514916
  H        16.8652649062        5.0246345326        3.7416023294
  C        15.9492977629        4.7903974324        1.8753137856
  O        16.2722913940        5.9792559680        1.7141860514
  O        15.3269160796        4.1867450845        0.9396531852
  C        14.8833000501        4.4496003375        3.9785938112
  H        15.1591551643        4.1682104117        4.9926917445
  H        14.6482891582        5.4965305613        3.9655975250
  C        14.2494078664        1.8071186112        3.9068877795
  O        14.2025667097        1.1929734421        2.8798562261
  O        14.5609897303        1.5674546986        5.1157171801
  C        13.8381677883        3.4303684106        3.5612092313
  H        13.9625151328        3.4951812437        2.3966806435
  C        12.3487516392        3.5073148187        3.7426245354
  H        12.0421994740        2.6377024136        3.1878739757
  H        11.9668833971        3.3047188238        4.7212719892
  C        11.6597561326        4.7612787590        3.3620298614
  H        11.9192955019        4.7828829838        2.2564613899
  C        11.9073221870        5.8902153279        4.2814270907
  O        12.1628340343        5.7115782941        5.4957223671
  O        11.6206259215        7.0620743396        3.8706433252
  C        10.1023711748        4.6779806599        3.4583887365
  H         9.7868234341        4.7171589406        4.5284505536
  H         9.7540014554        5.5802260778        2.9314864519
  C         9.5221376003        3.4218519523        2.7572227782
  H         9.7649581866        2.4815670582        3.2916887206
  C         9.9700290121        3.3803761771        1.2897877174
  O         9.7725263490        2.3772579568        0.6006040634
  O        10.4351584916        4.4021999420        0.6775066152
  C         7.9978364494        3.4132076915        2.7335174699
  H         7.6936118689        4.0708269198        1.8843105243
  H         7.5341484179        2.4027952588        2.6371777127
  C         7.2930190233        3.9197371004        4.0892518929
  H         7.5683045966        3.2689938399        4.9227274108
  C         7.3904873816        5.3358064176        4.2423627143
  O         7.0422074186        5.9769331695        3.1996621601
  O         7.6529005553        5.9986589311        5.3942910324
  C         5.7397393761        3.7020361804        3.9439094981
  H         5.3003387098        4.1212033682        2.9540097486
  H         5.2298840988        4.3624274224        4.6990596120
  C         5.3545576107        2.2756131370        4.2245655849
  H         6.0633443359        1.6372508619        3.6442332283
  C         5.4869113747        1.6617104288        5.7524415244
  O         6.0480895981        2.4644581103        6.6292482480
  O         5.0349980258        0.5317211749        6.0634662657
  C         3.9852587889        1.6399802911        3.7684627567
  H         3.8378488728        1.6460106515        2.6494692760
  H         3.8784181390        0.5945071502        4.0603233895
  C         2.7842582101        2.5418043483        4.3635799353
  H         3.2615370244        3.5507854483        4.3803517653
  C         1.6998631333        2.7446136640        3.3223676351
  O         1.9597008927        3.4050144669        2.2705463376
  O         0.4942273470        2.4761132817        3.5954402858
  C         2.3392938004        2.3345737763        5.8299534224
  H         2.1492469843        1.2866726341        5.9868876285
  H         3.0991749367        2.5790387046        6.5821795884
  H         1.3309727578        2.7598461024        6.0941271534
 Cu        19.9108869601        4.2523043856        6.9249233927
 Pb        13.3658213864        4.0217923895        6.3913741586
  O        20.7964878263        6.9062381600       10.6869861657
  H        21.0772041720        5.9413602670       10.8102599542
  H        20.9693981683        7.1402404309       11.6425608267
  O        18.8710908532        4.9138621155        8.7687350291
  H        19.2015617367        4.7843565441        9.7024298372
  H        19.1718905096        5.8460108093        8.4848502042
  O        14.8463514809        1.9474028400        7.5644464937
  H        15.1311858146        2.3509639850        8.4316645792
  H        14.9387631153        0.8107299798        7.4671710803
  O        12.0291659562        5.9680651541        8.0824013987
  H        12.8170214008        5.9257253784        8.6661554320
  H        12.1849651157        7.0545376083        7.5239251144
  O        19.7116618030        6.2675788895        7.0962784326
  H        20.5886025143        6.6780241482        7.2749913009
  H        19.6179412699        6.9343543424        6.3607701800
  O        21.0182710021        2.4007762234        6.8811339652
  H        22.0364121455        2.4119073694        6.8494358185
  H        20.7654649753        1.5633419807        7.2193194016
  O        18.1847443505        0.5545274495        5.1382068706
  H        18.4374796452       -0.4593345573        4.9018348793
  H        17.2573681539        0.5114409664        4.7595895750
  O        14.8118704869        5.9403577895        7.6977810749
  H        15.5279423368        5.9229802489        6.9889359483
  H        14.6533582175        6.9225617813        7.5540515224
  O        11.2846435299        1.7745781180        5.0273377990
  H        11.4626819653        0.6718049049        5.0185590629
  H        10.4375374355        1.6660480874        5.4782858513
  O        23.8946299218        4.9046943261        9.0289569607
  H        24.3791115875        4.7022099859        8.1142794848
  H        24.3212828680        5.8537117286        9.2521994616
  O         9.5770220681        4.6206482383        6.8090611244
  H         9.0357283116        3.8616004922        7.0060028888
  H         8.8453059985        4.9262418622        6.0734198371
  O        11.7587749286        7.8545353303        6.2744601962
  H        11.4562401761        8.8077885788        6.0924735056
  H        11.0913225721        7.3438129505        5.6702732488
  O        16.3875695297        6.1111162549        5.8064115320
  H        17.3635238796        5.9006930459        5.6213564446
  H        16.1050165347        7.0527381517        5.4976427134
  O        12.4217430011       -0.8223061933        7.6069870986
  H        11.5949933992       -0.7594742885        7.1129841913
  H        12.3059384859       -1.2826125407        8.5128500324
  O        19.3526722425        2.4881487842        9.0345096853
  H        19.2157351565        1.5581787458        9.2755572405
  H        19.5923916489        2.8202728664        9.9111413822
  O        20.5703082005        7.8737688828        5.2781721526
  H        21.2062132357        7.7645388164        4.5324136717
  H        20.1642729413        8.7377204899        4.8424310281
  O        14.0494649489        7.1149545282        3.3676647867
  H        14.7133797718        7.1871911689        2.6517768378
  H        13.2267710624        7.7241383825        3.1559251952
  O        12.1375837444        1.7056714701        8.9897109071
  H        12.4344391968        1.6744962291        9.8922907844
  H        11.1637156787        1.7296561622        9.1491571011
  O        14.1001819946        2.3589106315        9.9311536916
  H        14.4328282851        1.6551013429       10.5936941653
  H        14.4492140921        3.1790929617       10.2579029278
  O        16.1231794442        3.8317609622        9.2519637943
  H        17.0177764210        3.9570579038        8.8439632908
  H        15.7276196769        4.7319001328        9.1345550157
  O        14.3355552204        5.5876717589       10.2345525789
  H        14.4197972958        4.7219214986       10.7305433942
  H        14.7309952359        6.1334542645       10.9086042645
  O        21.5723961989        4.0304543421        9.5290637598
  H        22.2935265429        4.6098426221        9.2806331461
  H        22.0957981316        3.4921206454       10.0755590676
     166
 i =       60, time =       18.000, E =     -1042.7194309067
  C        27.7287716537        5.9176936513        6.4233894199
  O        28.1289580927        7.0123770013        7.0622617919
  O        28.2700671080        5.2368024756        5.4383746905
  C        26.3140839513        5.2170982533        6.6276010069
  H        26.4371422588        4.2219117484        6.2237016823
  H        25.8479095724        4.9668879324        7.6610290755
  C        25.2195845542        6.0081664754        5.7266108263
  H        24.2014735901        5.8764337815        6.2172930513
  H        25.4672682939        7.1136511630        5.7059976845
  C        25.2476045203        5.6683181334        4.1836268715
  H        26.1369900245        4.9115295364        4.1071403796
  C        25.1037292776        6.7627552041        3.1974884126
  O        24.4976778561        7.8890643572        3.6930739150
  O        25.4804420829        6.0918097500        1.7110171310
  C        24.2002821539        4.5378944488        3.8586398699
  H        24.1967967671        4.5186987519        2.7081471469
  H        24.3687787156        3.5062799257        4.3645889889
  C        22.7766785357        4.8554872651        4.2921229459
  H        22.6772240087        6.0678356397        4.2200156748
  C        22.5503545121        4.4102866217        5.8090972302
  O        21.6815277873        5.0282607313        6.6765577981
  O        23.3565902148        3.2881550925        6.1868418311
  C        21.6856504661        4.1684883317        3.3626548705
  H        22.2671529275        3.9726688322        2.4582174681
  H        21.4953141742        3.2803076771        3.9019253454
  C        20.5001259552        4.9402750920        3.1961705067
  H        20.3164600574        5.4510582363        4.1261814159
  C        20.8074646968        6.1054187201        2.3437141205
  O        21.2671971843        5.9362351537        1.0852251961
  O        20.5136124047        7.2062338574        2.8306439109
  C        19.2208651980        4.4412494242        2.7457848975
  H        19.3111985298        4.1535876561        1.6789433191
  H        18.4994185936        5.2515366287        2.6201631094
  C        18.5779180837        3.3910805276        3.5555768497
  H        19.0860517717        2.4651645376        3.5053212337
  C        18.6538189279        3.6765925164        5.0461158668
  O        18.5897882983        4.8955177037        5.3260109826
  O        18.7770232079        2.6415437562        5.8974084137
  C        17.0408818950        3.0831483704        3.2626361397
  H        16.9886555411        2.4301698697        2.2963171622
  H        16.6398200256        2.4348934534        4.0929543989
  C        16.1802318686        4.3558140084        3.2261822726
  H        16.8730724256        5.0338222486        3.7464853792
  C        15.9494126334        4.7864509421        1.8736882647
  O        16.2730317587        5.9742213978        1.7129403101
  O        15.3279467095        4.1849562793        0.9357363124
  C        14.8828776135        4.4520091140        3.9803516120
  H        15.1623814072        4.1686755359        4.9941969978
  H        14.6488859012        5.5078945785        3.9650725018
  C        14.2492358390        1.8029768834        3.9073346243
  O        14.2036716095        1.1959811365        2.8774965812
  O        14.5604898480        1.5698579864        5.1129552796
  C        13.8373232852        3.4293564281        3.5610721433
  H        13.9669923287        3.4863944617        2.3974662312
  C        12.3502241115        3.5073502193        3.7419783414
  H        12.0404283638        2.6476238376        3.1924022102
  H        11.9708480487        3.3064985611        4.7293516648
  C        11.6583440432        4.7586833471        3.3625429627
  H        11.9168132518        4.7790562586        2.2535153921
  C        11.9097974041        5.8904625845        4.2808276044
  O        12.1635034410        5.7155631738        5.4938861291
  O        11.6200193485        7.0640363405        3.8686625214
  C        10.1034189607        4.6788326151        3.4576094967
  H         9.7822717636        4.7184304996        4.5273893583
  H         9.7653252783        5.5759256768        2.9335724851
  C         9.5225920660        3.4245084835        2.7583015414
  H         9.7724859983        2.4796012205        3.2883585255
  C         9.9703603521        3.3840643190        1.2909948497
  O         9.7745308097        2.3811169024        0.5996959123
  O        10.4367044211        4.4070402461        0.6756520501
  C         7.9986500335        3.4139601013        2.7343144259
  H         7.6929571868        4.0744706726        1.8885547879
  H         7.5325847660        2.4115333156        2.6382730839
  C         7.2933826552        3.9181312289        4.0903884708
  H         7.5697058174        3.2655930243        4.9284056307
  C         7.3927505549        5.3373814186        4.2423721015
  O         7.0430138103        5.9741199623        3.2002786769
  O         7.6533140267        5.9962024468        5.3912187099
  C         5.7389510404        3.7028450731        3.9451339687
  H         5.3057388094        4.1237673708        2.9522323216
  H         5.2346406243        4.3697438658        4.6937489730
  C         5.3535431769        2.2782644333        4.2252274006
  H         6.0616858589        1.6374740172        3.6405067827
  C         5.4853423306        1.6647100846        5.7544684074
  O         6.0460429837        2.4664712308        6.6277485918
  O         5.0361115883        0.5292494537        6.0638248061
  C         3.9859712782        1.6367078707        3.7680551629
  H         3.8354993369        1.6421282082        2.6441627409
  H         3.8825632204        0.5954531778        4.0577532190
  C         2.7836068869        2.5388024626        4.3613349649
  H         3.2659670294        3.5442138957        4.3712369250
  C         1.6983868128        2.7454100326        3.3189093464
  O         1.9601223195        3.4073035954        2.2685054851
  O         0.4940564911        2.4849294926        3.5939182456
  C         2.3373664857        2.3408714438        5.8276922978
  H         2.1528659540        1.2867461208        6.0044352530
  H         3.1014501887        2.5829333994        6.5950537477
  H         1.3284819275        2.7540712838        6.0912546128
 Cu        19.9109202235        4.2523311154        6.9261177205
 Pb        13.3654705117        4.0217329032        6.3915808249
  O        20.7978064260        6.9137694299       10.6859853223
  H        21.0753666851        5.9475972896       10.7982625605
  H        20.9636095693        7.1486158427       11.6394495436
  O        18.8686891540        4.9118864054        8.7729249333
  H        19.2123571093        4.7785550698        9.6947827838
  H        19.1724678553        5.8400032240        8.4781597809
  O        14.8472188884        1.9406817647        7.5644085218
  H        15.1232730169        2.3410614067        8.4382383712
  H        14.9452914311        0.8014202071        7.4678083335
  O        12.0316141825        5.9769609866        8.0848031457
  H        12.8202271242        5.9282142848        8.6669247627
  H        12.1900193210        7.0630024758        7.5231015728
  O        19.7074849819        6.2634419559        7.0970117550
  H        20.5792028546        6.6753897453        7.2873232942
  H        19.6114715933        6.9312757171        6.3725073178
  O        21.0194762787        2.4015453348        6.8792889457
  H        22.0351492075        2.4157086989        6.8319696081
  H        20.7749514785        1.5646751690        7.2232840372
  O        18.1819114493        0.5526268707        5.1363316344
  H        18.4431952451       -0.4697695752        4.8864761110
  H        17.2572692162        0.5034111373        4.7734045166
  O        14.8119801650        5.9350522471        7.6969472721
  H        15.5315639456        5.9283705056        6.9824972038
  H        14.6528392739        6.9188959777        7.5518261613
  O        11.2836961002        1.7784423407        5.0267528791
  H        11.4664941889        0.6708709510        5.0278840438
  H        10.4382190063        1.6599936081        5.4777010334
  O        23.8987787808        4.9040006355        9.0296836430
  H        24.3613409381        4.7110776630        8.1222133478
  H        24.3165939334        5.8392215676        9.2506726324
  O         9.5746336080        4.6244564585        6.8114926708
  H         9.0343727337        3.8515955583        7.0139459153
  H         8.8590240425        4.9213488500        6.0575477429
  O        11.7586486571        7.8629571876        6.2804466223
  H        11.4481888929        8.8046866662        6.0682708375
  H        11.1034031445        7.3251567542        5.6718171433
  O        16.3882643966        6.1127983886        5.8066526364
  H        17.3564984587        5.8904028663        5.6185786662
  H        16.1153158664        7.0529882987        5.4958819490
  O        12.4251052091       -0.8316972990        7.6067834614
  H        11.5959799126       -0.7612978646        7.1293908661
  H        12.3000848382       -1.2838229807        8.5185794365
  O        19.3537458573        2.4884990039        9.0348872782
  H        19.2110390960        1.5661562526        9.2750100235
  H        19.6023237683        2.8148016629        9.9100731648
  O        20.5709855975        7.8762848297        5.2791023566
  H        21.1955616511        7.7697141279        4.5238248158
  H        20.1586861003        8.7408010210        4.8537303353
  O        14.0505538656        7.1197470230        3.3663341305
  H        14.7134852398        7.1883040725        2.6536837365
  H        13.2198599026        7.7202360021        3.1596499042
  O        12.1333232426        1.7062220150        8.9867167621
  H        12.4193617363        1.6738846209        9.8901810661
  H        11.1548934202        1.7210164076        9.1390304481
  O        14.1004981951        2.3566161027        9.9377268461
  H        14.4317422673        1.6512162116       10.5894499757
  H        14.4584755730        3.1781438237       10.2585191120
  O        16.1250397619        3.8304265707        9.2514091568
  H        17.0153281564        3.9626602352        8.8318284461
  H        15.7243273533        4.7397648520        9.1427651126
  O        14.3343355770        5.5899378798       10.2377044852
  H        14.4344053842        4.7174606640       10.7190884854
  H        14.7291892681        6.1251253586       10.9163324858
  O        21.5717521544        4.0303373375        9.5303971797
  H        22.2934616424        4.5958957991        9.2677048954
  H        22.0939366242        3.4896095813       10.0742905486
     166
 i =       61, time =       18.300, E =     -1042.7408327633
  C        27.7306626009        5.9178811609        6.4246516006
  O        28.1283839001        7.0154174101        7.0612727480
  O        28.2715214485        5.2358688248        5.4389150750
  C        26.3130958157        5.2152563548        6.6306465879
  H        26.4435476836        4.2201660472        6.2327739764
  H        25.8491167682        4.9572881057        7.6636283311
  C        25.2196336801        6.0078433972        5.7282751434
  H        24.1978876389        5.8709800964        6.2238719703
  H        25.4612454618        7.0996552775        5.7172345265
  C        25.2501539481        5.6724720801        4.1843163679
  H        26.1337541411        4.9095347961        4.1082354282
  C        25.1036954770        6.7648349045        3.1997923680
  O        24.4977152038        7.8827735412        3.6945197903
  O        25.4806953127        6.0845198901        1.7105199016
  C        24.2010245227        4.5390573890        3.8572045549
  H        24.2016534213        4.5160749033        2.7035886547
  H        24.3714110928        3.5121044173        4.3604363383
  C        22.7759712235        4.8542732625        4.2907812719
  H        22.6776507926        6.0641787579        4.2192196846
  C        22.5526792026        4.4101283016        5.8159036059
  O        21.6824875934        5.0288311605        6.6760889575
  O        23.3564464092        3.2913976570        6.1865848653
  C        21.6865437108        4.1682184579        3.3631272054
  H        22.2726116477        3.9705182092        2.4560492368
  H        21.5025964764        3.2726411794        3.8997828110
  C        20.4996838682        4.9370539129        3.1967355183
  H        20.3178254933        5.4487171245        4.1296751705
  C        20.8092194874        6.1018268837        2.3406001224
  O        21.2680166070        5.9348426020        1.0874584611
  O        20.5112573898        7.2014648702        2.8306047638
  C        19.2205278571        4.4438704762        2.7460460053
  H        19.3153495897        4.1577274062        1.6742861742
  H        18.4920711101        5.2536903191        2.6279589027
  C        18.5770945633        3.3907605507        3.5565507176
  H        19.0829975920        2.4609531535        3.5089390972
  C        18.6527938636        3.6728685057        5.0450150096
  O        18.5854581891        4.8933894375        5.3234237487
  O        18.7742764518        2.6345531663        5.8960865564
  C        17.0417705734        3.0825588021        3.2625470475
  H        16.9917433239        2.4303655597        2.3008990013
  H        16.6479977267        2.4279974620        4.1020238465
  C        16.1803815916        4.3537123867        3.2253219450
  H        16.8780902688        5.0430720988        3.7499778239
  C        15.9487900974        4.7823693054        1.8716951891
  O        16.2737114803        5.9691115890        1.7119999865
  O        15.3290492831        4.1831318485        0.9322993962
  C        14.8820698472        4.4544247660        3.9820770713
  H        15.1656657110        4.1722870114        4.9956650506
  H        14.6477124326        5.5178761614        3.9631999007
  C        14.2485568043        1.7989468156        3.9074813474
  O        14.2046182191        1.1992597699        2.8750171778
  O        14.5600433880        1.5729971661        5.1103779177
  C        13.8364077767        3.4284889770        3.5603455879
  H        13.9704300913        3.4771056617        2.3997841212
  C        12.3522152805        3.5070017354        3.7418127913
  H        12.0372016286        2.6541217068        3.1982872658
  H        11.9741232708        3.3082225896        4.7367182432
  C        11.6572774739        4.7553844497        3.3626220681
  H        11.9149450211        4.7756735166        2.2496261066
  C        11.9120696262        5.8910775385        4.2802713780
  O        12.1639238372        5.7196839422        5.4917837054
  O        11.6186179463        7.0658157536        3.8660881592
  C        10.1047463603        4.6792943845        3.4569605000
  H         9.7794138138        4.7197735108        4.5261275713
  H         9.7766714518        5.5728852608        2.9373550239
  C         9.5232894525        3.4272936641        2.7588137491
  H         9.7791653372        2.4792543608        3.2837646896
  C         9.9706538915        3.3880931989        1.2917495175
  O         9.7763191133        2.3846262333        0.5985054995
  O        10.4377160554        4.4122870492        0.6741536088
  C         7.9992216018        3.4141638237        2.7354423810
  H         7.6905100804        4.0775467746        1.8899934093
  H         7.5336889047        2.4185990526        2.6401553557
  C         7.2929739359        3.9158630391        4.0911098266
  H         7.5699142288        3.2618084014        4.9320665323
  C         7.3949518016        5.3385342789        4.2418232761
  O         7.0438432033        5.9710868853        3.2009230754
  O         7.6542641606        5.9935611283        5.3885492194
  C         5.7376561074        3.7045493509        3.9465224098
  H         5.3130953373        4.1240574391        2.9525901426
  H         5.2395796678        4.3760328712        4.6889003425
  C         5.3532764375        2.2813068320        4.2259469036
  H         6.0613552546        1.6387617355        3.6387843870
  C         5.4829281456        1.6682557192        5.7564261861
  O         6.0439105461        2.4678852925        6.6261494757
  O         5.0370548695        0.5271524961        6.0650192701
  C         3.9855003410        1.6338203314        3.7668197278
  H         3.8318506682        1.6391957898        2.6385645866
  H         3.8863198399        0.5959006249        4.0551083404
  C         2.7825234223        2.5357586720        4.3592060540
  H         3.2709720823        3.5371537514        4.3614118890
  C         1.6976238167        2.7457874116        3.3166188237
  O         1.9603313106        3.4092140511        2.2665819842
  O         0.4937687838        2.4931851695        3.5928682852
  C         2.3352114080        2.3472159864        5.8257683941
  H         2.1566466416        1.2884459765        6.0207888785
  H         3.1036553421        2.5868317072        6.6078699580
  H         1.3260703072        2.7482777751        6.0869373362
 Cu        19.9107796693        4.2523885527        6.9272921803
 Pb        13.3652283447        4.0216826458        6.3917317032
  O        20.7993116945        6.9212683077       10.6850010527
  H        21.0717429082        5.9532213229       10.7858289638
  H        20.9575290685        7.1551155311       11.6380650376
  O        18.8660816967        4.9100925054        8.7769984660
  H        19.2236129634        4.7709902527        9.6874917639
  H        19.1729287488        5.8349853402        8.4734093522
  O        14.8476467262        1.9329375433        7.5642223588
  H        15.1147902216        2.3331016247        8.4455844995
  H        14.9492837622        0.7936832539        7.4702305880
  O        12.0340205421        5.9860439566        8.0872788666
  H        12.8251396442        5.9325001626        8.6671243530
  H        12.1946511728        7.0704362649        7.5217509442
  O        19.7038151051        6.2594491586        7.0979457859
  H        20.5702722112        6.6721521121        7.2979744772
  H        19.6042625572        6.9308500622        6.3797556239
  O        21.0210683917        2.4020883957        6.8773587268
  H        22.0322858625        2.4211932925        6.8120945419
  H        20.7836643617        1.5662300452        7.2304459631
  O        18.1793406281        0.5505176013        5.1344902549
  H        18.4494141330       -0.4798180393        4.8716837241
  H        17.2559219007        0.4967854746        4.7867851798
  O        14.8127074996        5.9308101077        7.6960870070
  H        15.5365077156        5.9310537887        6.9787584533
  H        14.6510547137        6.9163513216        7.5496331650
  O        11.2830188460        1.7813116984        5.0254568923
  H        11.4708765587        0.6720759156        5.0342852200
  H        10.4386313624        1.6551118595        5.4787541049
  O        23.9028085353        4.9041476309        9.0311381112
  H        24.3407799358        4.7194126167        8.1324264530
  H        24.3115949932        5.8227335476        9.2509417002
  O         9.5723803571        4.6282041425        6.8137604651
  H         9.0321548311        3.8400817220        7.0216862812
  H         8.8713621760        4.9174966336        6.0422649654
  O        11.7587394765        7.8715871346        6.2861201651
  H        11.4415753061        8.8029520229        6.0432302815
  H        11.1157869386        7.3050879563        5.6754400766
  O        16.3891032819        6.1144338413        5.8067359021
  H        17.3488390495        5.8828305666        5.6165254616
  H        16.1297977165        7.0560623026        5.4938389117
  O        12.4290148147       -0.8407443311        7.6072893369
  H        11.5928961404       -0.7633623618        7.1430247841
  H        12.2928042738       -1.2846341516        8.5212661194
  O        19.3552960249        2.4880501060        9.0350917706
  H        19.2054533179        1.5729792752        9.2738364247
  H        19.6121841660        2.8103034528        9.9073715925
  O        20.5717491309        7.8789739366        5.2795817260
  H        21.1837581783        7.7767431987        4.5144865336
  H        20.1540443018        8.7424197746        4.8650014896
  O        14.0518227288        7.1246783995        3.3644407511
  H        14.7154402455        7.1867645400        2.6556036858
  H        13.2143935887        7.7177058596        3.1636251061
  O        12.1287054964        1.7072748431        8.9834339602
  H        12.4055512089        1.6720306034        9.8879096130
  H        11.1460126497        1.7121117005        9.1289443332
  O        14.1003882539        2.3546794464        9.9449446851
  H        14.4287347869        1.6507564129       10.5843417360
  H        14.4667547565        3.1782850519       10.2587738514
  O        16.1271956323        3.8296739795        9.2500113414
  H        17.0137680398        3.9676018191        8.8217075432
  H        15.7201407526        4.7476570283        9.1487146434
  O        14.3330979173        5.5919227064       10.2407476863
  H        14.4495341452        4.7137632813       10.7051817056
  H        14.7269701382        6.1169605274       10.9260495405
  O        21.5705027808        4.0301927506        9.5310958411
  H        22.2945298852        4.5812644960        9.2522503326
  H        22.0942110339        3.4858710933       10.0731318124
     166
 i =       62, time =       18.600, E =     -1042.7627365928
  C        27.7325004738        5.9185286264        6.4255599776
  O        28.1268882771        7.0181111707        7.0604231117
  O        28.2740034747        5.2357471602        5.4389576136
  C        26.3124736870        5.2126970744        6.6333865322
  H        26.4511250517        4.2175123704        6.2425308796
  H        25.8500373105        4.9467046978        7.6647041887
  C        25.2202755244        6.0071409672        5.7307354106
  H        24.1938825199        5.8646011851        6.2301021038
  H        25.4558708462        7.0879101291        5.7313699186
  C        25.2525450635        5.6764768102        4.1840464758
  H        26.1302254913        4.9079094724        4.1088583753
  C        25.1041965533        6.7678402589        3.2019316004
  O        24.4983856487        7.8759976109        3.6959580001
  O        25.4800595428        6.0768821199        1.7105769108
  C        24.2016221401        4.5397650899        3.8567215606
  H        24.2065099029        4.5146651478        2.7005247250
  H        24.3769001823        3.5193832164        4.3566184899
  C        22.7751419742        4.8534641634        4.2899641541
  H        22.6755552311        6.0586674833        4.2165509653
  C        22.5544836781        4.4095400677        5.8240871124
  O        21.6838484230        5.0288725027        6.6758813757
  O        23.3558873333        3.2947966640        6.1858000932
  C        21.6877318087        4.1672716187        3.3641655091
  H        22.2784395085        3.9669990896        2.4545817557
  H        21.5085315322        3.2633058894        3.8971661859
  C        20.4996521245        4.9338431059        3.1980973299
  H        20.3190202223        5.4470832540        4.1343122077
  C        20.8109279441        6.0985280105        2.3371517379
  O        21.2687887576        5.9330603700        1.0897307137
  O        20.5091101906        7.1960055836        2.8300179905
  C        19.2196077678        4.4472466350        2.7462746586
  H        19.3175183812        4.1631438159        1.6686434272
  H        18.4849036777        5.2534348473        2.6369618269
  C        18.5759632425        3.3904724211        3.5586104104
  H        19.0784392717        2.4547797406        3.5123714188
  C        18.6520997315        3.6687283934        5.0435076965
  O        18.5804967663        4.8916444295        5.3211312278
  O        18.7706994093        2.6273320865        5.8945996518
  C        17.0422190660        3.0828149564        3.2628284406
  H        16.9949210291        2.4311077713        2.3055114809
  H        16.6547284651        2.4228749475        4.1109986336
  C        16.1806726552        4.3511077937        3.2248790156
  H        16.8829150611        5.0550280642        3.7537619757
  C        15.9482986500        4.7780528303        1.8694723835
  O        16.2744282220        5.9638324594        1.7106118552
  O        15.3296522859        4.1809550557        0.9290475560
  C        14.8814984928        4.4562710391        3.9837194364
  H        15.1694047236        4.1761503173        4.9977915324
  H        14.6454178957        5.5286850275        3.9620747226
  C        14.2475292356        1.7946056511        3.9088221459
  O        14.2060613467        1.2029219546        2.8724908393
  O        14.5594091854        1.5764525988        5.1077924470
  C        13.8349322138        3.4275887373        3.5593579449
  H        13.9719654170        3.4667181414        2.4041474787
  C        12.3535460550        3.5072609558        3.7416281336
  H        12.0329848590        2.6582297248        3.2034666736
  H        11.9762697369        3.3122314611        4.7453011609
  C        11.6559111768        4.7515420581        3.3627565782
  H        11.9102809438        4.7737488342        2.2477541993
  C        11.9133564053        5.8925271374        4.2801739548
  O        12.1647510311        5.7238615824        5.4895987023
  O        11.6173741424        7.0675770351        3.8637483260
  C        10.1055791946        4.6792017613        3.4562374841
  H         9.7763767584        4.7183840284        4.5245883832
  H         9.7871915448        5.5681847718        2.9395519475
  C         9.5235129578        3.4296568831        2.7595751232
  H         9.7856659218        2.4801098575        3.2784943860
  C         9.9704497201        3.3933261260        1.2934794223
  O         9.7781979401        2.3891390807        0.5975957540
  O        10.4381704744        4.4183625643        0.6725490232
  C         7.9995580087        3.4146068534        2.7364460721
  H         7.6867354937        4.0800968256        1.8903166448
  H         7.5357033059        2.4273705380        2.6401469731
  C         7.2927440195        3.9131330943        4.0915190546
  H         7.5684847822        3.2589957403        4.9357636445
  C         7.3975997988        5.3401127898        4.2414552727
  O         7.0445344308        5.9680326785        3.2013075148
  O         7.6549375681        5.9906272375        5.3867094864
  C         5.7364200939        3.7059077637        3.9479645570
  H         5.3212242395        4.1263256425        2.9512559668
  H         5.2451776946        4.3809981878        4.6846278071
  C         5.3530851051        2.2854202318        4.2267073754
  H         6.0600279876        1.6429327591        3.6363475830
  C         5.4806549378        1.6718344242        5.7582383141
  O         6.0418138834        2.4697270195        6.6244431077
  O         5.0382407471        0.5255385353        6.0661269035
  C         3.9845561674        1.6308592599        3.7661459224
  H         3.8292132639        1.6374352481        2.6358999754
  H         3.8917718226        0.5941948195        4.0536457157
  C         2.7811348994        2.5327945168        4.3573198567
  H         3.2760230436        3.5310237823        4.3541411681
  C         1.6962709104        2.7455090836        3.3137271311
  O         1.9608517512        3.4103245949        2.2646257841
  O         0.4936634677        2.5012519693        3.5916581412
  C         2.3337810084        2.3536602231        5.8239924228
  H         2.1588380924        1.2923692551        6.0390868667
  H         3.1047828060        2.5919420907        6.6201744698
  H         1.3239917634        2.7417125270        6.0801961409
 Cu        19.9106887509        4.2523275190        6.9283986482
 Pb        13.3651089343        4.0216538040        6.3918072326
  O        20.8004560490        6.9287245335       10.6842673224
  H        21.0638943575        5.9602665547       10.7734377582
  H        20.9507632843        7.1639532626       11.6364454858
  O        18.8635468622        4.9082870799        8.7811639257
  H        19.2358480923        4.7621675248        9.6784638055
  H        19.1706971062        5.8313879412        8.4698275719
  O        14.8477660944        1.9246620026        7.5639273689
  H        15.1086510162        2.3281491556        8.4522394393
  H        14.9534615866        0.7827298159        7.4701689100
  O        12.0362388777        5.9955490948        8.0895972235
  H        12.8285687387        5.9357098527        8.6653703530
  H        12.1983447096        7.0750165400        7.5222911051
  O        19.7003583689        6.2547306289        7.0980771881
  H        20.5627579539        6.6666017391        7.3074448369
  H        19.6000451477        6.9276437612        6.3886260380
  O        21.0220157860        2.4027792040        6.8749989124
  H        22.0278477092        2.4274510217        6.7926690232
  H        20.7906386257        1.5660068934        7.2350438462
  O        18.1775769549        0.5489464497        5.1322151724
  H        18.4532904671       -0.4878427087        4.8585038147
  H        17.2513218939        0.4916850022        4.7996828073
  O        14.8135084908        5.9266114337        7.6951393073
  H        15.5413311408        5.9344638655        6.9709028834
  H        14.6495832642        6.9148989625        7.5509960944
  O        11.2823227399        1.7833447843        5.0243861359
  H        11.4789264371        0.6703005529        5.0408674035
  H        10.4405816482        1.6546339161        5.4806673128
  O        23.9060310126        4.9043509658        9.0324913695
  H        24.3225248175        4.7281528296        8.1455433604
  H        24.3058078134        5.8047684350        9.2507430546
  O         9.5703156490        4.6318299778        6.8160945860
  H         9.0315937939        3.8271701252        7.0298185849
  H         8.8825052012        4.9127209631        6.0274907489
  O        11.7586831202        7.8798723807        6.2920120710
  H        11.4340551027        8.8008884083        6.0197243202
  H        11.1309227634        7.2809625306        5.6754598255
  O        16.3901690526        6.1155843619        5.8063923546
  H        17.3415010168        5.8765380509        5.6119494811
  H        16.1459868244        7.0576002203        5.4932456102
  O        12.4325925372       -0.8495826228        7.6077556687
  H        11.5892887104       -0.7651478542        7.1567147596
  H        12.2845281485       -1.2834369432        8.5224207688
  O        19.3556754582        2.4863017407        9.0356460777
  H        19.2002473148        1.5801365164        9.2719497153
  H        19.6216793183        2.8062103942        9.9061086356
  O        20.5721660423        7.8807889974        5.2802594443
  H        21.1741751668        7.7834197674        4.5036795775
  H        20.1509386891        8.7435284254        4.8758391755
  O        14.0532029714        7.1296126715        3.3632433175
  H        14.7185368198        7.1852147250        2.6575691872
  H        13.2097010184        7.7173460216        3.1676783911
  O        12.1245109370        1.7087061949        8.9802729402
  H        12.3921097997        1.6704895907        9.8848552128
  H        11.1358101054        1.7031391370        9.1172408314
  O        14.1004742815        2.3532942583        9.9520948210
  H        14.4255116386        1.6503370175       10.5773071195
  H        14.4744471068        3.1785295201       10.2604041440
  O        16.1288976437        3.8292408701        9.2489962481
  H        17.0114000179        3.9713085264        8.8089542788
  H        15.7177055446        4.7544871275        9.1553070284
  O        14.3317402091        5.5942837949       10.2438253755
  H        14.4650795400        4.7112293205       10.6867884708
  H        14.7265874524        6.1060241684       10.9380706895
  O        21.5688259986        4.0300649094        9.5320681816
  H        22.2972388485        4.5677507463        9.2352330095
  H        22.0939399033        3.4810710549       10.0761937048
     166
 i =       63, time =       18.900, E =     -1042.7832672537
  C        27.7353258266        5.9195415251        6.4262246403
  O        28.1255233690        7.0206366877        7.0592411988
  O        28.2767986846        5.2359663964        5.4389095088
  C        26.3110114239        5.2100415637        6.6357800682
  H        26.4563472703        4.2134508530        6.2522389563
  H        25.8505217457        4.9356006505        7.6650481034
  C        25.2205948885        6.0064043212        5.7326854169
  H        24.1910406841        5.8582590747        6.2368010890
  H        25.4499797430        7.0788061599        5.7445241901
  C        25.2544555518        5.6802120226        4.1838607563
  H        26.1283143848        4.9077040339        4.1097047464
  C        25.1038764092        6.7708429099        3.2042730418
  O        24.4990648276        7.8695284660        3.6962584728
  O        25.4790278511        6.0697189640        1.7103656648
  C        24.2027530104        4.5396067459        3.8560973768
  H        24.2116704518        4.5111471869        2.6974922743
  H        24.3842053034        3.5256064081        4.3521178390
  C        22.7741407223        4.8525446851        4.2889261425
  H        22.6759451211        6.0482479532        4.2147799582
  C        22.5564239496        4.4084851617        5.8319521984
  O        21.6859349618        5.0284188666        6.6757073184
  O        23.3548870376        3.2986648816        6.1850794105
  C        21.6890148198        4.1667718483        3.3656621318
  H        22.2860256943        3.9656037846        2.4498032222
  H        21.5116023035        3.2577926902        3.8970894881
  C        20.4994695377        4.9309306322        3.1987308553
  H        20.3195281502        5.4465197195        4.1385322714
  C        20.8125599215        6.0949995454        2.3338363744
  O        21.2690287559        5.9309522848        1.0921061435
  O        20.5075034078        7.1899893018        2.8296320214
  C        19.2189099799        4.4498490391        2.7468158322
  H        19.3208258737        4.1691909633        1.6644701415
  H        18.4794326112        5.2522456967        2.6458266171
  C        18.5751760954        3.3898197160        3.5617107745
  H        19.0740364526        2.4482355747        3.5132953025
  C        18.6511808991        3.6643434025        5.0424679518
  O        18.5762355611        4.8899698869        5.3188953105
  O        18.7672711305        2.6206176228        5.8926182317
  C        17.0425091197        3.0829821632        3.2630896726
  H        16.9938775179        2.4310692119        2.3102572062
  H        16.6627841346        2.4172622923        4.1176439135
  C        16.1812207388        4.3484749731        3.2238570411
  H        16.8860573496        5.0647311635        3.7588770304
  C        15.9476707821        4.7731732340        1.8673133365
  O        16.2750894684        5.9587950577        1.7091518046
  O        15.3300238823        4.1784508968        0.9255751320
  C        14.8805073500        4.4585985802        3.9860042875
  H        15.1733813987        4.1820020000        5.0007942205
  H        14.6432526403        5.5399022207        3.9625939481
  C        14.2457517084        1.7903138752        3.9096478535
  O        14.2078541434        1.2065739080        2.8701031112
  O        14.5584755989        1.5806109020        5.1040469742
  C        13.8337931361        3.4275278635        3.5572486233
  H        13.9734397338        3.4543449300        2.4124998332
  C        12.3548414634        3.5075755679        3.7417025187
  H        12.0276565463        2.6615823916        3.2068307022
  H        11.9762416273        3.3155188248        4.7551797982
  C        11.6537994520        4.7479375906        3.3622899473
  H        11.9042100242        4.7710689755        2.2474409069
  C        11.9139008476        5.8941312728        4.2798423785
  O        12.1654129586        5.7281937984        5.4873753561
  O        11.6164561779        7.0696547373        3.8612715458
  C        10.1061107812        4.6793064054        3.4554325232
  H         9.7718094848        4.7148636938        4.5221607074
  H         9.7992962745        5.5646103105        2.9412562483
  C         9.5237527310        3.4326400766        2.7601032590
  H         9.7948620943        2.4805307944        3.2726349168
  C         9.9704664977        3.3972504534        1.2949893613
  O         9.7797957791        2.3938660765        0.5972455101
  O        10.4387552727        4.4240520413        0.6705748627
  C         8.0001072775        3.4145500775        2.7377845697
  H         7.6832723241        4.0851711023        1.8912060266
  H         7.5376762254        2.4336147532        2.6405770471
  C         7.2930164802        3.9111236429        4.0917493379
  H         7.5637698194        3.2574523308        4.9390255837
  C         7.3992201412        5.3418860514        4.2404543526
  O         7.0453668845        5.9643699244        3.2021599160
  O         7.6555787449        5.9875472463        5.3846566239
  C         5.7348862561        3.7078395282        3.9493797502
  H         5.3276295513        4.1269437810        2.9500059207
  H         5.2496825211        4.3869249859        4.6781689987
  C         5.3529596453        2.2896490856        4.2271113823
  H         6.0600029706        1.6476947088        3.6347591910
  C         5.4779438097        1.6750973721        5.7603711477
  O         6.0398150559        2.4710449672        6.6230750720
  O         5.0388246223        0.5242671094        6.0672517115
  C         3.9837465805        1.6286787991        3.7652945457
  H         3.8262561678        1.6348351594        2.6317785813
  H         3.8970926373        0.5913465691        4.0524897156
  C         2.7798496145        2.5291757805        4.3550579678
  H         3.2799246875        3.5240116576        4.3437896405
  C         1.6957176000        2.7453593230        3.3114076060
  O         1.9611161446        3.4105612833        2.2627365813
  O         0.4938044730        2.5096759120        3.5899925658
  C         2.3322233671        2.3602483766        5.8227561727
  H         2.1626002608        1.2979803211        6.0590130927
  H         3.1036979591        2.5965118093        6.6297711192
  H         1.3210565334        2.7370352664        6.0749291128
 Cu        19.9104880106        4.2524033200        6.9294947930
 Pb        13.3650850640        4.0216200863        6.3918315254
  O        20.8016132989        6.9366633147       10.6834051907
  H        21.0594579425        5.9660210783       10.7648246090
  H        20.9444636092        7.1715619154       11.6355055527
  O        18.8609090914        4.9067037059        8.7853318129
  H        19.2496091760        4.7547250880        9.6684596965
  H        19.1678626796        5.8263258076        8.4683142235
  O        14.8476053035        1.9161572978        7.5636952555
  H        15.1037952498        2.3241420039        8.4594182855
  H        14.9559033305        0.7710322721        7.4707000090
  O        12.0388569600        6.0052562563        8.0919527422
  H        12.8290415498        5.9382581477        8.6621951957
  H        12.2010550329        7.0772021272        7.5225980380
  O        19.6966694033        6.2492572569        7.0981576207
  H        20.5553868463        6.6624627624        7.3184143615
  H        19.5948241520        6.9257107185        6.3954415209
  O        21.0235914444        2.4039363217        6.8726669194
  H        22.0256317040        2.4355428462        6.7729764251
  H        20.7979018514        1.5658718779        7.2404000463
  O        18.1763271670        0.5465333693        5.1308276773
  H        18.4532989377       -0.4959191841        4.8453494730
  H        17.2461919727        0.4872081600        4.8106795311
  O        14.8142505049        5.9229486193        7.6940603945
  H        15.5462558952        5.9376580551        6.9640678804
  H        14.6452173515        6.9136321953        7.5520952851
  O        11.2812856074        1.7850779396        5.0237301968
  H        11.4872694226        0.6686388992        5.0481864227
  H        10.4421559186        1.6542345516        5.4808217123
  O        23.9095521921        4.9051384578        9.0337393923
  H        24.3022644379        4.7380694871        8.1567015212
  H        24.2995644691        5.7891876213        9.2531571281
  O         9.5678785215        4.6353130084        6.8183140018
  H         9.0335093976        3.8168464640        7.0390970035
  H         8.8945623183        4.9098240532        6.0109908509
  O        11.7590316822        7.8883200094        6.2978070961
  H        11.4275147314        8.7998942365        5.9977787853
  H        11.1458275276        7.2576882962        5.6785975595
  O        16.3908436903        6.1166808041        5.8056306771
  H        17.3349268640        5.8709989551        5.6047538236
  H        16.1594943270        7.0580448220        5.4901432551
  O        12.4362826978       -0.8578478163        7.6076022605
  H        11.5852938869       -0.7672172714        7.1681505461
  H        12.2771327189       -1.2806239303        8.5185933269
  O        19.3560485796        2.4843728836        9.0365179920
  H        19.1961860016        1.5881390559        9.2701592236
  H        19.6300820396        2.8013202837        9.9059367863
  O        20.5724091191        7.8820123086        5.2806681811
  H        21.1662218156        7.7881279798        4.4918835456
  H        20.1491543026        8.7432763445        4.8878936625
  O        14.0544552012        7.1344656789        3.3623944467
  H        14.7197851757        7.1834271398        2.6569106546
  H        13.2062195486        7.7147368746        3.1724779804
  O        12.1201634915        1.7109021862        8.9773632852
  H        12.3797156242        1.6694865786        9.8811885622
  H        11.1288991949        1.6950459669        9.1060622886
  O        14.1013364967        2.3518910511        9.9588069683
  H        14.4243968943        1.6501585406       10.5744288691
  H        14.4852281782        3.1791517991       10.2603489308
  O        16.1304133729        3.8291067264        9.2480315906
  H        17.0081461613        3.9722331996        8.7973881164
  H        15.7172790044        4.7591188406        9.1610980364
  O        14.3306014093        5.5968051727       10.2467629497
  H        14.4804920716        4.7068294747       10.6683150383
  H        14.7245106107        6.0958155157       10.9533894905
  O        21.5664957182        4.0294511842        9.5332482934
  H        22.3032604750        4.5576228500        9.2181449727
  H        22.0917211763        3.4777066436       10.0833879609
     166
 i =       64, time =       19.200, E =     -1042.8030289015
  C        27.7377646234        5.9204171255        6.4269318250
  O        28.1233085873        7.0226442993        7.0580407119
  O        28.2798324127        5.2359057826        5.4387161841
  C        26.3097882240        5.2068600058        6.6382317427
  H        26.4595312610        4.2063197722        6.2580905858
  H        25.8535526783        4.9236133350        7.6650341440
  C        25.2206248456        6.0064978658        5.7342535569
  H        24.1894310808        5.8505679266        6.2444454021
  H        25.4451981841        7.0731579101        5.7565560361
  C        25.2562413750        5.6831828941        4.1834030918
  H        26.1272621003        4.9075711747        4.1080666330
  C        25.1037801151        6.7734357515        3.2067531784
  O        24.5006353800        7.8626539535        3.6966050870
  O        25.4781317120        6.0629583626        1.7103910000
  C        24.2040659745        4.5404145486        3.8558395191
  H        24.2155020112        4.5104666804        2.6937980741
  H        24.3929112398        3.5316380920        4.3469966105
  C        22.7742113643        4.8521156095        4.2880082464
  H        22.6791111624        6.0337725759        4.2124996142
  C        22.5579709272        4.4070894963        5.8397358170
  O        21.6880192775        5.0277443890        6.6752651739
  O        23.3535271653        3.3026249854        6.1846578340
  C        21.6906223027        4.1663329166        3.3664393630
  H        22.2934619203        3.9629910554        2.4449745269
  H        21.5159749311        3.2535743709        3.8945455621
  C        20.4990446627        4.9280093771        3.1995620593
  H        20.3195409187        5.4479899252        4.1435682950
  C        20.8150923477        6.0910251459        2.3303116838
  O        21.2686710106        5.9288682286        1.0945323496
  O        20.5056841632        7.1840862199        2.8290483960
  C        19.2176129664        4.4522194756        2.7474337073
  H        19.3259585044        4.1727242355        1.6591608806
  H        18.4726152024        5.2528686710        2.6554938611
  C        18.5748066709        3.3893976241        3.5644905806
  H        19.0712973581        2.4449653753        3.5124062462
  C        18.6510845214        3.6603624376        5.0410386756
  O        18.5717645306        4.8883746967        5.3167491493
  O        18.7635696587        2.6143598966        5.8904909368
  C        17.0421754423        3.0834206790        3.2638724516
  H        16.9931512971        2.4341025799        2.3155610902
  H        16.6721316345        2.4127517898        4.1202915547
  C        16.1820076365        4.3461125400        3.2228518320
  H        16.8877290113        5.0722946840        3.7641681143
  C        15.9464212054        4.7686585480        1.8646893842
  O        16.2756339659        5.9541776929        1.7075421443
  O        15.3303186197        4.1765003512        0.9219610908
  C        14.8788601940        4.4610876640        3.9887665022
  H        15.1785735395        4.1868501661        5.0032684060
  H        14.6423615959        5.5512318160        3.9655004550
  C        14.2444533178        1.7851844435        3.9105797257
  O        14.2089035182        1.2099046161        2.8677613811
  O        14.5571453164        1.5854400198        5.1009900231
  C        13.8329108334        3.4266739809        3.5553156397
  H        13.9764899226        3.4429001491        2.4219540511
  C        12.3562393640        3.5084766745        3.7418479669
  H        12.0206641470        2.6621428343        3.2080056225
  H        11.9772978114        3.3209122425        4.7647712938
  C        11.6516165904        4.7443401424        3.3619829213
  H        11.8973206187        4.7688469842        2.2466829477
  C        11.9145753567        5.8950408396        4.2783366857
  O        12.1662094426        5.7319866808        5.4855877663
  O        11.6150889543        7.0718195134        3.8592591391
  C        10.1064260796        4.6797521007        3.4554978328
  H         9.7673572855        4.7115452373        4.5199437433
  H         9.8096017846        5.5624636205        2.9435188430
  C         9.5248125421        3.4359266989        2.7603135443
  H         9.8077466065        2.4802603439        3.2705222427
  C         9.9704144408        3.4007280917        1.2960529988
  O         9.7812408072        2.3983001183        0.5974297846
  O        10.4394597548        4.4300306928        0.6686841983
  C         8.0001573243        3.4156950101        2.7390700015
  H         7.6805951725        4.0903448728        1.8953047194
  H         7.5404706284        2.4412683027        2.6415429804
  C         7.2929772125        3.9092879278        4.0916797654
  H         7.5603194099        3.2542384204        4.9456259055
  C         7.4015254318        5.3438281731        4.2399455184
  O         7.0461679222        5.9603657703        3.2036543724
  O         7.6564788457        5.9840404883        5.3817971211
  C         5.7329146123        3.7103975829        3.9508310626
  H         5.3358722825        4.1285103119        2.9508046817
  H         5.2536004646        4.3931727359        4.6738876643
  C         5.3536858605        2.2925764897        4.2275579185
  H         6.0574321773        1.6503636640        3.6343160376
  C         5.4756021116        1.6778633491        5.7625569781
  O         6.0378187322        2.4720105022        6.6221749741
  O         5.0393010626        0.5230647106        6.0687520780
  C         3.9827304947        1.6262789497        3.7644140731
  H         3.8208798796        1.6304684264        2.6300537258
  H         3.9033345216        0.5888682314        4.0535680725
  C         2.7780355021        2.5262435607        4.3528155963
  H         3.2851328630        3.5156863797        4.3345029269
  C         1.6944164674        2.7457458340        3.3088900557
  O         1.9606559145        3.4108581570        2.2608920685
  O         0.4944996551        2.5179247959        3.5887891530
  C         2.3304859288        2.3666870621        5.8208994045
  H         2.1669311552        1.3061344942        6.0791278755
  H         3.0992890812        2.6023756001        6.6398169954
  H         1.3169608798        2.7319833498        6.0714413039
 Cu        19.9105520810        4.2522696617        6.9305854434
 Pb        13.3650799856        4.0214439193        6.3918953860
  O        20.8019120935        6.9444707206       10.6823380059
  H        21.0563098306        5.9723885690       10.7585103682
  H        20.9381361187        7.1796313413       11.6356593761
  O        18.8585382434        4.9047757967        8.7896931490
  H        19.2639965493        4.7470572046        9.6574699476
  H        19.1643779089        5.8226640563        8.4643857944
  O        14.8473444257        1.9071226349        7.5633848095
  H        15.0990727715        2.3207050651        8.4659577450
  H        14.9609849998        0.7594553680        7.4689219550
  O        12.0414406755        6.0149924356        8.0937773075
  H        12.8302633053        5.9400882868        8.6600198974
  H        12.2031333591        7.0769323771        7.5236592447
  O        19.6938496464        6.2437541367        7.0979221740
  H        20.5510383259        6.6583837012        7.3281764948
  H        19.5880935256        6.9271880476        6.3996175353
  O        21.0253660546        2.4057176341        6.8702969429
  H        22.0256453829        2.4442450356        6.7567896945
  H        20.8060351127        1.5661999349        7.2466239072
  O        18.1755210151        0.5435544887        5.1291050137
  H        18.4523813355       -0.5023710088        4.8339489251
  H        17.2439539812        0.4852586106        4.8215674149
  O        14.8147884649        5.9192326843        7.6925112179
  H        15.5510242847        5.9398833394        6.9574943713
  H        14.6397047449        6.9155275310        7.5543196367
  O        11.2801436468        1.7855433168        5.0234029767
  H        11.4945840499        0.6646825478        5.0548701340
  H        10.4402828775        1.6561609462        5.4817904722
  O        23.9129090679        4.9068025500        9.0350855990
  H        24.2837157392        4.7473348541        8.1677001260
  H        24.2924907305        5.7747500560        9.2537554563
  O         9.5652753309        4.6388920164        6.8201943141
  H         9.0368922096        3.8074489255        7.0478354641
  H         8.9027217169        4.9066548727        5.9945877033
  O        11.7594840357        7.8960002725        6.3027785144
  H        11.4229012138        8.8003375098        5.9768280069
  H        11.1617377538        7.2381150119        5.6805952366
  O        16.3912661360        6.1175007393        5.8052008144
  H        17.3301787948        5.8664212181        5.6003886091
  H        16.1727717230        7.0555638785        5.4886565304
  O        12.4403097075       -0.8664078890        7.6077011844
  H        11.5788440265       -0.7688142488        7.1792669422
  H        12.2720291300       -1.2771966759        8.5125685189
  O        19.3571666997        2.4820496357        9.0375105046
  H        19.1902738139        1.5985764878        9.2678175163
  H        19.6352996467        2.7970517157        9.9065799531
  O        20.5719490674        7.8831489609        5.2810149221
  H        21.1563479501        7.7914636510        4.4826751908
  H        20.1494350344        8.7400839946        4.9006518621
  O        14.0556247276        7.1398604976        3.3611812058
  H        14.7207743086        7.1819800353        2.6561271858
  H        13.2042145948        7.7137275833        3.1774869888
  O        12.1159651204        1.7129828665        8.9743491243
  H        12.3675650566        1.6715296940        9.8773834420
  H        11.1232638460        1.6867554343        9.0924476915
  O        14.1019103881        2.3505677564        9.9654857375
  H        14.4231970483        1.6506049665       10.5715200795
  H        14.4919564365        3.1791950081       10.2588721742
  O        16.1318558324        3.8293165871        9.2462609941
  H        17.0047583156        3.9722227077        8.7859061083
  H        15.7165908622        4.7631072980        9.1646642142
  O        14.3291117193        5.5995514101       10.2500568605
  H        14.4959802434        4.7031269715       10.6473712473
  H        14.7230176797        6.0862002415       10.9699235759
  O        21.5645262080        4.0284009729        9.5346627144
  H        22.3131038850        4.5477334202        9.2001067461
  H        22.0910016689        3.4707000319       10.0911912371
     166
 i =       65, time =       19.500, E =     -1042.8215742985
  C        27.7400431784        5.9207210512        6.4278705849
  O        28.1208579363        7.0241656251        7.0562870724
  O        28.2829884875        5.2354167139        5.4393179473
  C        26.3078104361        5.2035990001        6.6410007696
  H        26.4605566488        4.2009905858        6.2644352143
  H        25.8560990667        4.9123312653        7.6642852071
  C        25.2210946101        6.0064366726        5.7355929735
  H        24.1861842145        5.8441465768        6.2500988896
  H        25.4393979993        7.0672637856        5.7664880423
  C        25.2576213959        5.6852817527        4.1822000378
  H        26.1277126214        4.9085097410        4.1047532830
  C        25.1040477704        6.7763584533        3.2090752497
  O        24.5025506799        7.8550679864        3.6970700798
  O        25.4771069648        6.0558496442        1.7102990385
  C        24.2047491366        4.5417911262        3.8556065965
  H        24.2197070321        4.5068466749        2.6914291160
  H        24.4017222873        3.5355837675        4.3428187702
  C        22.7747898650        4.8523667859        4.2870628076
  H        22.6805941815        6.0156608270        4.2099227710
  C        22.5594280530        4.4057383100        5.8470118307
  O        21.6906622743        5.0274659668        6.6747843053
  O        23.3522593444        3.3066195293        6.1843000532
  C        21.6936752432        4.1660226348        3.3672190591
  H        22.2988579036        3.9599305717        2.4375280825
  H        21.5197775674        3.2504236364        3.8903406529
  C        20.4984951384        4.9251500605        3.2003723436
  H        20.3187178936        5.4478423845        4.1467972001
  C        20.8181635404        6.0874511324        2.3273909871
  O        21.2679534782        5.9267965706        1.0975940310
  O        20.5044719197        7.1785290473        2.8282350709
  C        19.2167229364        4.4543246753        2.7477958207
  H        19.3305903478        4.1757312498        1.6516178575
  H        18.4662974578        5.2530425325        2.6668371967
  C        18.5740525088        3.3884134915        3.5676949968
  H        19.0675517864        2.4424180687        3.5106860573
  C        18.6510760825        3.6559906339        5.0399020984
  O        18.5673535521        4.8866268231        5.3143364841
  O        18.7599453917        2.6079564905        5.8886993312
  C        17.0418999512        3.0837868600        3.2652104608
  H        16.9951305373        2.4376863923        2.3216212996
  H        16.6801644881        2.4096619372        4.1219884796
  C        16.1830984158        4.3439400472        3.2221077590
  H        16.8893356366        5.0771500976        3.7665101191
  C        15.9452027171        4.7645840957        1.8617352469
  O        16.2760232498        5.9504585906        1.7060003959
  O        15.3304523591        4.1746115427        0.9185151322
  C        14.8766867790        4.4637366923        3.9911267812
  H        15.1851672466        4.1933112320        5.0031420894
  H        14.6406245330        5.5630288511        3.9666613912
  C        14.2430407815        1.7802657151        3.9117917623
  O        14.2099883385        1.2135630478        2.8648886466
  O        14.5559087954        1.5898454904        5.0982136111
  C        13.8326333902        3.4260135908        3.5537363173
  H        13.9788769196        3.4306701108        2.4302022162
  C        12.3579986246        3.5099178912        3.7416662599
  H        12.0118104731        2.6632826441        3.2076267943
  H        11.9792577118        3.3250542924        4.7743365807
  C        11.6494925606        4.7399198392        3.3611521605
  H        11.8915883985        4.7675067276        2.2462598844
  C        11.9153008031        5.8958502748        4.2760715451
  O        12.1669466345        5.7357874426        5.4840229667
  O        11.6139983875        7.0741723862        3.8570764696
  C        10.1064291090        4.6797596494        3.4554734448
  H         9.7640983612        4.7059639950        4.5158985791
  H         9.8186829317        5.5602530388        2.9435672747
  C         9.5256794464        3.4398188510        2.7610688434
  H         9.8214497446        2.4794100095        3.2672525346
  C         9.9704521654        3.4039338258        1.2971034561
  O         9.7833230878        2.4019148568        0.5980941761
  O        10.4412097623        4.4357853923        0.6673006893
  C         8.0006084755        3.4168275536        2.7399388552
  H         7.6784233584        4.0943390602        1.9005430936
  H         7.5422337517        2.4503297153        2.6420913626
  C         7.2922737552        3.9071834077        4.0908737557
  H         7.5547968014        3.2525015888        4.9525281508
  C         7.4034979641        5.3454173441        4.2397000233
  O         7.0470420460        5.9562679511        3.2047343767
  O         7.6570201199        5.9806529020        5.3783189091
  C         5.7314290933        3.7128391030        3.9523588802
  H         5.3445734995        4.1311156486        2.9506996741
  H         5.2588919269        4.4014879214        4.6708802435
  C         5.3545900500        2.2961206643        4.2279332334
  H         6.0563223510        1.6546394805        3.6327550374
  C         5.4732642837        1.6809939416        5.7641949440
  O         6.0355607490        2.4728048014        6.6212756956
  O         5.0399153909        0.5215761243        6.0702482100
  C         3.9819398712        1.6239497631        3.7636694085
  H         3.8163767762        1.6266718011        2.6257845557
  H         3.9089194863        0.5847954107        4.0560074263
  C         2.7765776115        2.5239106353        4.3504492250
  H         3.2886135185        3.5064197778        4.3210873894
  C         1.6934803236        2.7461075163        3.3069851996
  O         1.9598169848        3.4111428924        2.2596937099
  O         0.4948204648        2.5262455736        3.5879341210
  C         2.3296554745        2.3736683969        5.8192460599
  H         2.1735269307        1.3153729056        6.0987678023
  H         3.0943717039        2.6076283464        6.6488089095
  H         1.3116829597        2.7263523100        6.0696944284
 Cu        19.9106284971        4.2519950153        6.9316236857
 Pb        13.3650683875        4.0211787459        6.3919162553
  O        20.8022589544        6.9518301326       10.6812196789
  H        21.0532382492        5.9789544888       10.7520158277
  H        20.9324723444        7.1852421725       11.6357318977
  O        18.8563259116        4.9030686006        8.7939001375
  H        19.2770295236        4.7415302307        9.6476922234
  H        19.1627975520        5.8164041758        8.4575478409
  O        14.8479125765        1.8974085666        7.5633914853
  H        15.0935839735        2.3151746297        8.4721853985
  H        14.9649370783        0.7466141138        7.4683806657
  O        12.0441535454        6.0243974619        8.0949902391
  H        12.8300847313        5.9413365212        8.6594997635
  H        12.2040312369        7.0750778203        7.5284843851
  O        19.6913912508        6.2381434134        7.0981486815
  H        20.5457212331        6.6552420501        7.3364095718
  H        19.5815926783        6.9308154673        6.4013220743
  O        21.0273568579        2.4076231498        6.8685776680
  H        22.0287705351        2.4573968567        6.7394562352
  H        20.8163707348        1.5671783448        7.2543391798
  O        18.1745534142        0.5409846929        5.1271258753
  H        18.4512032969       -0.5095089060        4.8210183599
  H        17.2429406444        0.4839067697        4.8327234042
  O        14.8158236212        5.9159888147        7.6911272142
  H        15.5543926038        5.9422174780        6.9521538418
  H        14.6318308662        6.9176680758        7.5551276563
  O        11.2784668122        1.7853607138        5.0232305767
  H        11.5004950883        0.6632128180        5.0615015183
  H        10.4381725905        1.6574454835        5.4846575275
  O        23.9161330291        4.9083023500        9.0368018815
  H        24.2650903811        4.7561293886        8.1766695621
  H        24.2859092213        5.7611776705        9.2540729528
  O         9.5618560324        4.6415074059        6.8216596465
  H         9.0420817227        3.8009252197        7.0561844388
  H         8.9145815023        4.9010831722        5.9825218013
  O        11.7602792473        7.9043814123        6.3073971132
  H        11.4186809049        8.8002163682        5.9569997284
  H        11.1816057826        7.2185393734        5.6844032899
  O        16.3911326789        6.1179771481        5.8050031320
  H        17.3242581014        5.8617165140        5.5961915032
  H        16.1868808928        7.0508208884        5.4849581459
  O        12.4438438463       -0.8743720303        7.6073044581
  H        11.5715977788       -0.7719806384        7.1909062982
  H        12.2680213275       -1.2737793150        8.5057931980
  O        19.3584159579        2.4792903900        9.0388250614
  H        19.1840635569        1.6045942618        9.2654239268
  H        19.6402872889        2.7902303123        9.9074533748
  O        20.5716907257        7.8850371550        5.2813960643
  H        21.1446990977        7.7919489381        4.4713776968
  H        20.1453973831        8.7368840572        4.9175888460
  O        14.0567335912        7.1450729872        3.3598230987
  H        14.7234130030        7.1774921709        2.6535101839
  H        13.2030410847        7.7116894269        3.1821786176
  O        12.1117644309        1.7153052018        8.9717838233
  H        12.3561478047        1.6736300060        9.8737151692
  H        11.1200936344        1.6759018571        9.0780746082
  O        14.1021742967        2.3494560058        9.9716858392
  H        14.4198970437        1.6498345513       10.5699108229
  H        14.5012287252        3.1792815651       10.2618034237
  O        16.1337335918        3.8295810067        9.2441163002
  H        17.0031543169        3.9706610615        8.7741605415
  H        15.7184968874        4.7647591295        9.1707398176
  O        14.3276275098        5.6022527703       10.2531425117
  H        14.5074331235        4.7014480872       10.6290484471
  H        14.7216399869        6.0769214733       10.9859960441
  O        21.5625207230        4.0272595357        9.5366682392
  H        22.3222681572        4.5396415388        9.1814210711
  H        22.0928044108        3.4615250209       10.1000001509
     166
 i =       66, time =       19.800, E =     -1042.8394638338
  C        27.7422147761        5.9207401555        6.4288036045
  O        28.1187823109        7.0258238411        7.0547836641
  O        28.2855688788        5.2350183350        5.4402261477
  C        26.3056475416        5.2006053428        6.6442488329
  H        26.4599416704        4.1973562891        6.2692331732
  H        25.8581491787        4.9035371328        7.6645687416
  C        25.2210733823        6.0061289520        5.7376011594
  H        24.1817339817        5.8393255565        6.2552448527
  H        25.4336116290        7.0596981284        5.7770137541
  C        25.2589267938        5.6875725466        4.1810553262
  H        26.1249992467        4.9111568160        4.1021229057
  C        25.1045060024        6.7788842614        3.2115824019
  O        24.5040962028        7.8483320890        3.6976527774
  O        25.4760482927        6.0481656602        1.7108579682
  C        24.2053971176        4.5431932833        3.8555283996
  H        24.2246124099        4.5027711271        2.6919524193
  H        24.4118037267        3.5375061293        4.3357198466
  C        22.7744652721        4.8521266361        4.2860983835
  H        22.6805460550        5.9952656077        4.2104677084
  C        22.5601970499        4.4044268436        5.8538761598
  O        21.6936934398        5.0268727099        6.6741682882
  O        23.3502558438        3.3101886561        6.1833852480
  C        21.6965714573        4.1653434113        3.3678662743
  H        22.3015107816        3.9557120764        2.4291964218
  H        21.5244638546        3.2474305416        3.8840411128
  C        20.4980856795        4.9220705817        3.2016115309
  H        20.3183695032        5.4457798313        4.1532971520
  C        20.8210417558        6.0832784262        2.3239353537
  O        21.2671136384        5.9245294817        1.1000553968
  O        20.5022829859        7.1732096201        2.8275441732
  C        19.2155751929        4.4558408018        2.7473173234
  H        19.3345711433        4.1785680775        1.6453582273
  H        18.4605480779        5.2557300624        2.6762692002
  C        18.5743088872        3.3881636500        3.5717889190
  H        19.0669700905        2.4376970859        3.5077006267
  C        18.6515275532        3.6516429535        5.0384613907
  O        18.5629359041        4.8854814511        5.3123040109
  O        18.7558721394        2.6016435642        5.8865945564
  C        17.0414121401        3.0838513684        3.2662709300
  H        16.9963157018        2.4438251894        2.3286198356
  H        16.6878371388        2.4085023377        4.1219625298
  C        16.1841748245        4.3419459490        3.2218106780
  H        16.8908166260        5.0799398822        3.7651378545
  C        15.9438924315        4.7606344943        1.8588550908
  O        16.2758586941        5.9456884144        1.7046310097
  O        15.3303816980        4.1727566684        0.9141812174
  C        14.8747140491        4.4666349694        3.9932619834
  H        15.1930105732        4.2003947194        5.0057595977
  H        14.6387891899        5.5743709787        3.9698884196
  C        14.2415189207        1.7755470484        3.9127515035
  O        14.2110819518        1.2166809607        2.8619199888
  O        14.5545533277        1.5941203665        5.0954350543
  C        13.8326152805        3.4254454458        3.5520588745
  H        13.9808419738        3.4174112783        2.4398273490
  C        12.3598891896        3.5109790443        3.7416005472
  H        12.0051064996        2.6622202356        3.2066443742
  H        11.9800257500        3.3313781138        4.7827200084
  C        11.6479589588        4.7360173181        3.3601864258
  H        11.8849164333        4.7665772288        2.2475785251
  C        11.9163991662        5.8964072475        4.2730573573
  O        12.1681677563        5.7397041759        5.4825326354
  O        11.6134013594        7.0768419822        3.8555399560
  C        10.1060508760        4.6797871431        3.4559812133
  H         9.7622770785        4.6994899209        4.5106050925
  H         9.8257313808        5.5596223900        2.9437803270
  C         9.5263474647        3.4437895230        2.7620441337
  H         9.8332883589        2.4813141544        3.2640967391
  C         9.9709184040        3.4074093943        1.2980238576
  O         9.7853589308        2.4058617237        0.5986775209
  O        10.4428794937        4.4419324238        0.6659750843
  C         8.0000936662        3.4179719939        2.7410466806
  H         7.6787222311        4.0973608810        1.9069843967
  H         7.5441139438        2.4580394579        2.6389998520
  C         7.2912087771        3.9044828538        4.0895904742
  H         7.5522184915        3.2509697793        4.9589877225
  C         7.4050652517        5.3472435722        4.2395434082
  O         7.0476199463        5.9526873484        3.2053569073
  O         7.6573701436        5.9774364055        5.3740619843
  C         5.7299213338        3.7155275953        3.9537789020
  H         5.3540771721        4.1323147471        2.9538389633
  H         5.2638377314        4.4105533299        4.6677802959
  C         5.3554564703        2.2990348582        4.2287492101
  H         6.0551281164        1.6594226677        3.6317075509
  C         5.4712382524        1.6836386054        5.7650028037
  O         6.0329971513        2.4728598609        6.6197865853
  O         5.0405008830        0.5207184022        6.0722784535
  C         3.9808401337        1.6227323463        3.7624104395
  H         3.8135308648        1.6226545664        2.6231500175
  H         3.9153768911        0.5783792081        4.0599725196
  C         2.7757877186        2.5217713569        4.3488647461
  H         3.2900022219        3.4967480447        4.3094166231
  C         1.6928669986        2.7467191922        3.3042527010
  O         1.9592812486        3.4115846391        2.2584028724
  O         0.4948307225        2.5344155675        3.5867794130
  C         2.3275276369        2.3802623775        5.8178921891
  H         2.1787701147        1.3240452489        6.1177814888
  H         3.0894474188        2.6116765882        6.6565612689
  H         1.3077561896        2.7199897854        6.0668182269
 Cu        19.9108008588        4.2518710814        6.9325126354
 Pb        13.3651780398        4.0210349874        6.3917388284
  O        20.8031879223        6.9591317483       10.6800910731
  H        21.0494657477        5.9865619964       10.7452200392
  H        20.9244328919        7.1904934753       11.6356181388
  O        18.8541728771        4.9014958792        8.7975761196
  H        19.2899306257        4.7353140507        9.6402531898
  H        19.1609069974        5.8080267025        8.4509284949
  O        14.8485548599        1.8871178353        7.5636498219
  H        15.0875225651        2.3085063292        8.4773006213
  H        14.9699691550        0.7362071735        7.4695732875
  O        12.0468947886        6.0338288701        8.0965457012
  H        12.8309024978        5.9431768169        8.6588712445
  H        12.2055283928        7.0684680048        7.5353493922
  O        19.6886432820        6.2324704611        7.0986016688
  H        20.5423526547        6.6543405976        7.3446540798
  H        19.5764061486        6.9319169828        6.4015974859
  O        21.0288375998        2.4098196171        6.8670521369
  H        22.0312722252        2.4684996102        6.7248412583
  H        20.8239866397        1.5706475603        7.2629073917
  O        18.1736611097        0.5394496783        5.1247466485
  H        18.4494220486       -0.5140234274        4.8108618592
  H        17.2425239805        0.4862669024        4.8427367689
  O        14.8162833927        5.9125347432        7.6896267467
  H        15.5592447531        5.9473546280        6.9454258771
  H        14.6242210461        6.9192008691        7.5551148467
  O        11.2769007414        1.7848876890        5.0231790114
  H        11.5067217129        0.6598071639        5.0701395465
  H        10.4356475094        1.6605280736        5.4871486212
  O        23.9192038752        4.9098698581        9.0388638746
  H        24.2472517134        4.7662701917        8.1849855013
  H        24.2810817570        5.7484790094        9.2542846524
  O         9.5586708664        4.6431479138        6.8232562744
  H         9.0487701122        3.7942571465        7.0651470655
  H         8.9288021871        4.8959547532        5.9751053168
  O        11.7608493715        7.9121925015        6.3126045762
  H        11.4148060534        8.8006776046        5.9364481912
  H        11.1994769615        7.1999799633        5.6914520821
  O        16.3910827700        6.1178374216        5.8051473768
  H        17.3206536144        5.8555818687        5.5940239593
  H        16.1977725103        7.0452140048        5.4824911293
  O        12.4475043074       -0.8814195984        7.6064133129
  H        11.5639321605       -0.7732321921        7.2014155672
  H        12.2650443271       -1.2704287662        8.4987700998
  O        19.3597139924        2.4765338640        9.0400854163
  H        19.1759557221        1.6113003245        9.2647775425
  H        19.6458401927        2.7858677430        9.9081983405
  O        20.5707531538        7.8870165495        5.2820671171
  H        21.1335333282        7.7921509441        4.4622460696
  H        20.1421694710        8.7342950192        4.9349813566
  O        14.0577959496        7.1499608826        3.3592773999
  H        14.7304275183        7.1736931450        2.6488328541
  H        13.2026590100        7.7096201119        3.1835357937
  O        12.1069303266        1.7175233751        8.9695046753
  H        12.3476850366        1.6764684629        9.8722787983
  H        11.1192971027        1.6655110318        9.0651688297
  O        14.1022855788        2.3482631779        9.9772172571
  H        14.4182080517        1.6486382037       10.5677323674
  H        14.5102020241        3.1785144371       10.2656178009
  O        16.1348636410        3.8299468787        9.2429139794
  H        16.9990988338        3.9682596401        8.7646351615
  H        15.7219543433        4.7626274469        9.1763170758
  O        14.3256562621        5.6048909590       10.2565668776
  H        14.5190130159        4.6990534535       10.6122503956
  H        14.7203480682        6.0682414220       11.0030497592
  O        21.5605400876        4.0259960135        9.5383049837
  H        22.3288579316        4.5325933891        9.1619746500
  H        22.0953897294        3.4536734710       10.1057870476
     166
 i =       67, time =       20.100, E =     -1042.8573550080
  C        27.7449713842        5.9205861790        6.4287867481
  O        28.1168812461        7.0271033121        7.0525063726
  O        28.2876043484        5.2345343818        5.4412979688
  C        26.3035488194        5.1987257212        6.6474861818
  H        26.4603084677        4.1945193871        6.2733001028
  H        25.8604248309        4.8965992675        7.6653073289
  C        25.2203419764        6.0055752774        5.7401304871
  H        24.1789284805        5.8388498968        6.2590952823
  H        25.4263310311        7.0525661158        5.7872234577
  C        25.2602628600        5.6896787289        4.1801595468
  H        26.1223785528        4.9146728155        4.0993873991
  C        25.1053734625        6.7822001370        3.2133836567
  O        24.5059061503        7.8421163840        3.6978577214
  O        25.4753915651        6.0401980902        1.7113212262
  C        24.2059795487        4.5447069822        3.8556119183
  H        24.2305304890        4.4987358909        2.6927337863
  H        24.4228660780        3.5415502371        4.3300168689
  C        22.7740959887        4.8519781368        4.2853228724
  H        22.6804007320        5.9743752815        4.2127498728
  C        22.5613973095        4.4031773508        5.8610433104
  O        21.6968331409        5.0268743888        6.6736146582
  O        23.3482979396        3.3138682073        6.1823089224
  C        21.7001817417        4.1648321583        3.3683139904
  H        22.3008698298        3.9521411581        2.4224438004
  H        21.5285317419        3.2443686858        3.8798898729
  C        20.4982173969        4.9188095176        3.2022029566
  H        20.3179007579        5.4428068144        4.1600999404
  C        20.8235893751        6.0784826413        2.3198630410
  O        21.2663379119        5.9223112286        1.1024301772
  O        20.5002348922        7.1684505607        2.8261772803
  C        19.2141000111        4.4579935746        2.7464742864
  H        19.3361258819        4.1796019510        1.6391583944
  H        18.4537217572        5.2583150742        2.6873004873
  C        18.5749430302        3.3879271272        3.5750541113
  H        19.0677221668        2.4323908951        3.5055952373
  C        18.6520446721        3.6476308406        5.0368289614
  O        18.5586977285        4.8841501619        5.3101218174
  O        18.7520756157        2.5950220041        5.8840995071
  C        17.0407155001        3.0836356500        3.2663746488
  H        16.9994199883        2.4527191903        2.3340970067
  H        16.6960275713        2.4099934754        4.1227201670
  C        16.1848818356        4.3396393882        3.2214234094
  H        16.8898236480        5.0825795275        3.7639748673
  C        15.9424393719        4.7569824729        1.8565297753
  O        16.2754263478        5.9416096226        1.7034106670
  O        15.3304075020        4.1715860287        0.9105627281
  C        14.8731266510        4.4693149678        3.9958927713
  H        15.1991565043        4.2087228101        5.0075470947
  H        14.6350906123        5.5872914022        3.9718377065
  C        14.2395908540        1.7706062259        3.9132587625
  O        14.2121139722        1.2202666469        2.8590905921
  O        14.5525838999        1.5985432946        5.0930239038
  C        13.8324930841        3.4246168016        3.5509711537
  H        13.9811702206        3.4078820786        2.4499906565
  C        12.3624533174        3.5115599347        3.7401418993
  H        11.9974689721        2.6608486217        3.2046631057
  H        11.9800345025        3.3372443118        4.7876377742
  C        11.6464572111        4.7322213032        3.3586030304
  H        11.8776694571        4.7637187649        2.2479912835
  C        11.9175839074        5.8975896047        4.2699486880
  O        12.1697374053        5.7433436885        5.4810229343
  O        11.6123197381        7.0797877936        3.8541923469
  C        10.1052405310        4.6796854569        3.4563630802
  H         9.7605997027        4.6923960666        4.5048564034
  H         9.8303888238        5.5622890349        2.9405073082
  C         9.5271381563        3.4467278839        2.7636147079
  H         9.8439100804        2.4839102209        3.2615920706
  C         9.9709399497        3.4103480861        1.2987399522
  O         9.7882637428        2.4097648225        0.5993646882
  O        10.4444365515        4.4479334299        0.6649483577
  C         8.0006851501        3.4187135490        2.7422545069
  H         7.6766344140        4.0999774394        1.9145246720
  H         7.5464683943        2.4666597739        2.6359639864
  C         7.2903322218        3.9018406769        4.0888433849
  H         7.5487209843        3.2530794005        4.9633733770
  C         7.4061078947        5.3490137354        4.2386945875
  O         7.0480822528        5.9486828994        3.2055880701
  O         7.6574631787        5.9738501868        5.3690984437
  C         5.7279663034        3.7181085610        3.9552950025
  H         5.3655920230        4.1326653243        2.9563210030
  H         5.2694558131        4.4196317101        4.6612144161
  C         5.3572386785        2.3022508433        4.2303224895
  H         6.0546556348        1.6640025001        3.6317034442
  C         5.4694007365        1.6867845556        5.7660232553
  O         6.0305893366        2.4740332611        6.6186715993
  O         5.0405650796        0.5199176079        6.0745281037
  C         3.9796177222        1.6216348424        3.7613830134
  H         3.8104713725        1.6237449506        2.6205799662
  H         3.9226707096        0.5711056089        4.0635856494
  C         2.7749347417        2.5200499632        4.3475442487
  H         3.2903756752        3.4882488430        4.2972963068
  C         1.6921032815        2.7469071547        3.3016436933
  O         1.9584678254        3.4116183801        2.2570633477
  O         0.4945070967        2.5427565633        3.5855203541
  C         2.3255627287        2.3869650526        5.8168861670
  H         2.1838669751        1.3335701540        6.1361628361
  H         3.0835488143        2.6162988345        6.6652759529
  H         1.3052666688        2.7162709994        6.0624632402
 Cu        19.9108317793        4.2516701879        6.9333863360
 Pb        13.3652267703        4.0208238040        6.3917264836
  O        20.8045601565        6.9664605999       10.6787867619
  H        21.0441717016        5.9923030233       10.7361538952
  H        20.9178884530        7.1933184456       11.6356773337
  O        18.8519541302        4.8993093573        8.8016591078
  H        19.3007278037        4.7326066938        9.6329585657
  H        19.1581133922        5.7993533931        8.4456822396
  O        14.8496462392        1.8762002148        7.5639130608
  H        15.0804883472        2.3027114309        8.4802758706
  H        14.9727759361        0.7273271140        7.4729044722
  O        12.0496295480        6.0426120082        8.0977145055
  H        12.8313530128        5.9453096667        8.6596918639
  H        12.2066482338        7.0611514627        7.5444148527
  O        19.6856185355        6.2263679824        7.0990251558
  H        20.5381555947        6.6509544951        7.3526182840
  H        19.5710310391        6.9320945218        6.4017572591
  O        21.0308935884        2.4116968152        6.8654918633
  H        22.0339942325        2.4765217060        6.7097235016
  H        20.8327115458        1.5724047816        7.2758277448
  O        18.1726347752        0.5379048993        5.1217923975
  H        18.4480619694       -0.5197605089        4.8026873209
  H        17.2418593567        0.4896436242        4.8507825416
  O        14.8169295358        5.9087048840        7.6885109762
  H        15.5622197139        5.9515879879        6.9419695397
  H        14.6154090729        6.9205389101        7.5574469319
  O        11.2752040675        1.7837623307        5.0230414259
  H        11.5139052793        0.6571104417        5.0770480497
  H        10.4324704105        1.6654384656        5.4893585495
  O        23.9221287496        4.9117933757        9.0413806230
  H        24.2321267603        4.7731842940        8.1894926616
  H        24.2758804765        5.7390197235        9.2559310133
  O         9.5545697811        4.6444676919        6.8249371693
  H         9.0547466084        3.7894148155        7.0742194372
  H         8.9432597654        4.8915038121        5.9697543520
  O        11.7612129852        7.9191899763        6.3175271004
  H        11.4143068734        8.7996703973        5.9167101565
  H        11.2177435459        7.1817538031        5.7016293940
  O        16.3911553966        6.1177103236        5.8050543173
  H        17.3184588112        5.8496844131        5.5921542692
  H        16.2090283994        7.0408112340        5.4799479081
  O        12.4509183561       -0.8881633201        7.6059425366
  H        11.5557111151       -0.7736457994        7.2121818237
  H        12.2634614355       -1.2635657250        8.4945849396
  O        19.3610931457        2.4741466440        9.0414514090
  H        19.1657907785        1.6162758378        9.2673701949
  H        19.6534181884        2.7805841365        9.9086102924
  O        20.5699326995        7.8894559938        5.2832836105
  H        21.1232585970        7.7945170206        4.4528283074
  H        20.1424593386        8.7327339603        4.9523931002
  O        14.0580015068        7.1550608846        3.3589759393
  H        14.7358776156        7.1716043723        2.6428141784
  H        13.2024729024        7.7086254920        3.1847483770
  O        12.1014937462        1.7197802129        8.9672769004
  H        12.3399488720        1.6789506864        9.8732576909
  H        11.1190412434        1.6557560242        9.0511234664
  O        14.1028967956        2.3468113240        9.9836541612
  H        14.4169063798        1.6479331576       10.5649431513
  H        14.5204331624        3.1797124101       10.2702137452
  O        16.1366766915        3.8314114533        9.2421754509
  H        16.9963769859        3.9672959346        8.7561101352
  H        15.7256590998        4.7582484715        9.1808173150
  O        14.3237355105        5.6077701453       10.2597672510
  H        14.5305743461        4.6984179064       10.5988459834
  H        14.7199521454        6.0614945454       11.0200776021
  O        21.5587135823        4.0249257278        9.5399249391
  H        22.3370180199        4.5270719939        9.1418622309
  H        22.0969327556        3.4455507139       10.1110405404
     166
 i =       68, time =       20.400, E =     -1042.8742416356
  C        27.7474108066        5.9210633295        6.4285367753
  O        28.1152688608        7.0279403762        7.0498626911
  O        28.2892751422        5.2338734719        5.4420916196
  C        26.3014434681        5.1968901818        6.6503336820
  H        26.4630842409        4.1879447707        6.2784527938
  H        25.8644349304        4.8887329932        7.6680175371
  C        25.2202629708        6.0045867987        5.7425247806
  H        24.1780364930        5.8393226776        6.2639257270
  H        25.4201851464        7.0465511165        5.7976983113
  C        25.2612317410        5.6919201732        4.1788280219
  H        26.1201643485        4.9217817310        4.0958124656
  C        25.1060335169        6.7858993724        3.2154128577
  O        24.5076792014        7.8357781890        3.6973403494
  O        25.4749557709        6.0324381094        1.7126380479
  C        24.2069931621        4.5462247568        3.8562414910
  H        24.2387287679        4.4935691256        2.6942640447
  H        24.4328648599        3.5467584702        4.3239441201
  C        22.7737987640        4.8518689506        4.2846085091
  H        22.6813369358        5.9518795771        4.2142186199
  C        22.5629696467        4.4023803250        5.8686579415
  O        21.7006116814        5.0264019047        6.6726352319
  O        23.3462257378        3.3174407375        6.1804574419
  C        21.7038269845        4.1641179168        3.3685461704
  H        22.2972731103        3.9485255641        2.4182230696
  H        21.5332594984        3.2430992569        3.8774957651
  C        20.4978077793        4.9156180182        3.2026058096
  H        20.3169527585        5.4418988025        4.1666762877
  C        20.8264050229        6.0739687154        2.3164238601
  O        21.2663311303        5.9195191294        1.1049886878
  O        20.4985037346        7.1637448417        2.8254245686
  C        19.2124503765        4.4598584198        2.7453391727
  H        19.3369028634        4.1787513641        1.6338460129
  H        18.4456820703        5.2619084267        2.6981974366
  C        18.5751756471        3.3879985236        3.5779609532
  H        19.0709510210        2.4264796877        3.5030246315
  C        18.6530215692        3.6444282259        5.0350731609
  O        18.5540072368        4.8833917374        5.3077549154
  O        18.7486650339        2.5882226187        5.8815879723
  C        17.0405555352        3.0838946008        3.2656897148
  H        17.0014929233        2.4610683721        2.3395041080
  H        16.7057760317        2.4126694605        4.1236030519
  C        16.1856067295        4.3371575618        3.2211435573
  H        16.8872338396        5.0856164008        3.7598743276
  C        15.9408072368        4.7532645611        1.8535866643
  O        16.2750879525        5.9376276621        1.7015788368
  O        15.3307088268        4.1701170621        0.9068713003
  C        14.8721171606        4.4717728790        3.9978499116
  H        15.2051811915        4.2164271795        5.0069509729
  H        14.6307925959        5.5993521297        3.9762806162
  C        14.2377368558        1.7659143328        3.9135856531
  O        14.2131272087        1.2243899350        2.8560579965
  O        14.5505009262        1.6030913048        5.0909441975
  C        13.8321519648        3.4235575173        3.5499179118
  H        13.9841252553        3.3987909574        2.4586321514
  C        12.3648932081        3.5119182242        3.7390467932
  H        11.9906402737        2.6590761609        3.2035500993
  H        11.9813295581        3.3405431904        4.7913952259
  C        11.6447777628        4.7280782810        3.3579437848
  H        11.8718477090        4.7607400544        2.2514414908
  C        11.9193221429        5.8987922604        4.2664008789
  O        12.1715470079        5.7469641294        5.4795997084
  O        11.6107761847        7.0828525068        3.8522903802
  C        10.1044590043        4.6779979485        3.4563788911
  H         9.7586465673        4.6839647871        4.4978204516
  H         9.8343031523        5.5651999125        2.9392077160
  C         9.5278315956        3.4498407828        2.7646022003
  H         9.8563153389        2.4907595577        3.2568598868
  C         9.9710480490        3.4134395182        1.2994755888
  O         9.7910324406        2.4133580931        0.6001051454
  O        10.4462556113        4.4536526688        0.6643100448
  C         8.0008455746        3.4202350726        2.7436026506
  H         7.6738624362        4.1018287016        1.9205234016
  H         7.5498114895        2.4731631876        2.6353549381
  C         7.2891028286        3.8990245140        4.0881672382
  H         7.5473922093        3.2549487796        4.9671955828
  C         7.4072362425        5.3511815475        4.2380114961
  O         7.0483254367        5.9448045866        3.2052885964
  O         7.6576355798        5.9703454164        5.3643281081
  C         5.7259392741        3.7200461438        3.9569785352
  H         5.3762545214        4.1335352835        2.9602962419
  H         5.2754895469        4.4276972198        4.6554672005
  C         5.3592981249        2.3049165297        4.2316054621
  H         6.0550333197        1.6681259962        3.6322629201
  C         5.4683854628        1.6906083390        5.7671016013
  O         6.0281945486        2.4755286696        6.6165116715
  O         5.0399416774        0.5192708353        6.0766285773
  C         3.9784509050        1.6200754971        3.7607706198
  H         3.8097950634        1.6258131156        2.6205899105
  H         3.9311574433        0.5651109193        4.0661101915
  C         2.7749278114        2.5188199023        4.3463369453
  H         3.2906549546        3.4795141454        4.2865887462
  C         1.6904735553        2.7472236299        3.2993888458
  O         1.9575264903        3.4117470837        2.2550716039
  O         0.4938441622        2.5503638466        3.5842171795
  C         2.3234001026        2.3934815670        5.8156787556
  H         2.1899499499        1.3460335112        6.1557834050
  H         3.0785714032        2.6217213814        6.6713624983
  H         1.3026803927        2.7130671498        6.0596581613
 Cu        19.9108352584        4.2515101199        6.9346096805
 Pb        13.3652990178        4.0205253172        6.3917321236
  O        20.8059642755        6.9740915993       10.6772238004
  H        21.0380070879        5.9987126251       10.7281379723
  H        20.9084288122        7.1939728487       11.6362063936
  O        18.8496182191        4.8970694670        8.8058938244
  H        19.3097846889        4.7283517743        9.6270809927
  H        19.1534467510        5.7924342079        8.4418115871
  O        14.8508281247        1.8648580765        7.5641507164
  H        15.0737460565        2.2949902059        8.4806984410
  H        14.9770129219        0.7176464461        7.4759941773
  O        12.0521846081        6.0513833862        8.0993662610
  H        12.8290483179        5.9467328394        8.6599078634
  H        12.2066792326        7.0545316045        7.5533191025
  O        19.6823181502        6.2199345442        7.0991990914
  H        20.5356217704        6.6500108986        7.3631099308
  H        19.5666554694        6.9346127239        6.4014576226
  O        21.0331290357        2.4136218945        6.8641856677
  H        22.0356443974        2.4835258445        6.6952161522
  H        20.8377476582        1.5756748769        7.2882218019
  O        18.1720398261        0.5353526704        5.1187099930
  H        18.4481328828       -0.5268425233        4.7931572629
  H        17.2427903682        0.4958521175        4.8599294658
  O        14.8174962192        5.9049425592        7.6874112048
  H        15.5637995532        5.9537601498        6.9414044089
  H        14.6054584187        6.9218452996        7.5586974218
  O        11.2738719282        1.7820702663        5.0237254540
  H        11.5212742188        0.6558675090        5.0847419154
  H        10.4304525697        1.6709505242        5.4892120639
  O        23.9251530066        4.9128760577        9.0439082993
  H        24.2179655131        4.7797339669        8.1910037179
  H        24.2712537858        5.7313494051        9.2598032519
  O         9.5511959894        4.6454618658        6.8268905820
  H         9.0612150351        3.7873155065        7.0830734087
  H         8.9568318262        4.8859977894        5.9674157141
  O        11.7608132198        7.9255813617        6.3221722564
  H        11.4155668166        8.7997160874        5.8965973132
  H        11.2359281762        7.1626951367        5.7120022261
  O        16.3911488924        6.1174435760        5.8050283308
  H        17.3163809026        5.8462078382        5.5891744593
  H        16.2207765940        7.0344214454        5.4760144298
  O        12.4546970893       -0.8947170354        7.6057766157
  H        11.5470136741       -0.7740003932        7.2243166193
  H        12.2609455479       -1.2568836043        8.4901437367
  O        19.3627143215        2.4726157433        9.0427397700
  H        19.1573101537        1.6190576482        9.2712375260
  H        19.6608797939        2.7765138718        9.9066239246
  O        20.5690153085        7.8917835111        5.2847519748
  H        21.1137502583        7.7967735233        4.4392281063
  H        20.1413497174        8.7331566988        4.9711871083
  O        14.0586522703        7.1598664905        3.3586391636
  H        14.7421572691        7.1705818009        2.6400036722
  H        13.2045140395        7.7081830690        3.1877810281
  O        12.0961374856        1.7217281546        8.9649509182
  H        12.3334037156        1.6783570438        9.8733228881
  H        11.1180295571        1.6465239528        9.0380764388
  O        14.1034672998        2.3454488717        9.9902225680
  H        14.4157056802        1.6472456322       10.5602691246
  H        14.5309285149        3.1796393708       10.2745368268
  O        16.1381095565        3.8321393594        9.2423524433
  H        16.9911266518        3.9666818478        8.7496839669
  H        15.7293615035        4.7541414421        9.1857608210
  O        14.3218218090        5.6108243599       10.2632521233
  H        14.5383960314        4.6992241562       10.5854587033
  H        14.7207358841        6.0564387090       11.0365303868
  O        21.5567011214        4.0236154544        9.5409096601
  H        22.3448857072        4.5204384819        9.1239905799
  H        22.1000249764        3.4381388929       10.1166025096
     166
 i =       69, time =       20.700, E =     -1042.8936650510
  C        27.7491947226        5.9216974404        6.4280183939
  O        28.1140829279        7.0286500812        7.0464695080
  O        28.2912106031        5.2338132285        5.4427985024
  C        26.2992954008        5.1958687210        6.6535671933
  H        26.4669283101        4.1803573402        6.2836695091
  H        25.8703575198        4.8836442262        7.6720077577
  C        25.2197161034        6.0029533120        5.7441831908
  H        24.1820083256        5.8420084001        6.2695201447
  H        25.4143906983        7.0429580988        5.8050809169
  C        25.2620443902        5.6938838151        4.1776534395
  H        26.1185561195        4.9308597855        4.0918138662
  C        25.1067623823        6.7900651207        3.2163848506
  O        24.5093940942        7.8299301386        3.6965913407
  O        25.4744487868        6.0249076221        1.7139393845
  C        24.2083454267        4.5474309554        3.8566175474
  H        24.2452017445        4.4875733136        2.6973132695
  H        24.4439734548        3.5518216867        4.3188075352
  C        22.7730904022        4.8509473368        4.2845235212
  H        22.6823430563        5.9330345677        4.2177367482
  C        22.5650116271        4.4007978546        5.8769135196
  O        21.7048268176        5.0255086990        6.6715847063
  O        23.3441937107        3.3203346995        6.1787966512
  C        21.7077057421        4.1640548511        3.3691752196
  H        22.2954695582        3.9464972941        2.4160998759
  H        21.5400251306        3.2400034366        3.8760969046
  C        20.4969046140        4.9124275323        3.2031071074
  H        20.3157452763        5.4389543602        4.1733010579
  C        20.8287693274        6.0691443703        2.3122466768
  O        21.2666843431        5.9168911641        1.1079638281
  O        20.4967302661        7.1593404883        2.8249035720
  C        19.2098939588        4.4621581231        2.7445350357
  H        19.3384605282        4.1777042150        1.6302157698
  H        18.4414256664        5.2664235892        2.7086301060
  C        18.5749702939        3.3880815639        3.5812365350
  H        19.0731168517        2.4190346275        3.5003782424
  C        18.6540591125        3.6405163263        5.0335086571
  O        18.5491746885        4.8821914705        5.3057010178
  O        18.7456075753        2.5818517221        5.8786938701
  C        17.0395114277        3.0847432094        3.2652931623
  H        17.0018880805        2.4688483505        2.3466803259
  H        16.7150821778        2.4166052984        4.1231160425
  C        16.1864915093        4.3349589474        3.2210712790
  H        16.8841521525        5.0864020327        3.7550457438
  C        15.9395031649        4.7495093231        1.8512809671
  O        16.2744301209        5.9339198478        1.6993913909
  O        15.3304432499        4.1689802263        0.9027716372
  C        14.8705506085        4.4741713351        3.9993269118
  H        15.2143458554        4.2253598851        5.0075470706
  H        14.6255732980        5.6112795245        3.9798125485
  C        14.2371169924        1.7616867723        3.9145236946
  O        14.2146367848        1.2285953005        2.8526994565
  O        14.5489292138        1.6080114267        5.0889953164
  C        13.8310202389        3.4221441089        3.5485401782
  H        13.9873625470        3.3916625342        2.4658489387
  C        12.3672641348        3.5129355297        3.7382097080
  H        11.9823636600        2.6536175808        3.2039910139
  H        11.9824433768        3.3465717664        4.7960859935
  C        11.6430529927        4.7244440926        3.3573247755
  H        11.8659686294        4.7574932505        2.2565256817
  C        11.9212109184        5.9006829082        4.2625949037
  O        12.1734463955        5.7502117231        5.4786658052
  O        11.6094322378        7.0854481720        3.8503885301
  C        10.1041378937        4.6758916884        3.4552157010
  H         9.7556523570        4.6758433221        4.4934256211
  H         9.8350657614        5.5695845264        2.9404503695
  C         9.5276751126        3.4533738566        2.7658110987
  H         9.8703260114        2.4971516389        3.2505093114
  C         9.9710423509        3.4170048519        1.3002848431
  O         9.7932268273        2.4164613328        0.6008658775
  O        10.4475739788        4.4597818011        0.6635421493
  C         8.0004298311        3.4222410671        2.7454650585
  H         7.6708085115        4.1035798025        1.9277548911
  H         7.5527741757        2.4776474271        2.6308298868
  C         7.2883293897        3.8967231227        4.0869668884
  H         7.5470126021        3.2579969839        4.9700927441
  C         7.4084933996        5.3530218217        4.2376043366
  O         7.0487120633        5.9411765492        3.2049846070
  O         7.6581270801        5.9660002799        5.3598326096
  C         5.7235211335        3.7217314318        3.9591879945
  H         5.3861738188        4.1327355623        2.9638604749
  H         5.2822887462        4.4341737358        4.6507059264
  C         5.3618909169        2.3076341383        4.2327373985
  H         6.0563747936        1.6701899753        3.6329779806
  C         5.4676533921        1.6943128794        5.7682387280
  O         6.0263915945        2.4777315986        6.6140600978
  O         5.0391817367        0.5192125825        6.0781531323
  C         3.9779204578        1.6190671778        3.7605008071
  H         3.8114362549        1.6293615297        2.6223566573
  H         3.9393760074        0.5586084346        4.0697720170
  C         2.7750420372        2.5171919713        4.3447293179
  H         3.2891189201        3.4739908941        4.2789120880
  C         1.6893292414        2.7463201649        3.2970689233
  O         1.9568454788        3.4121436295        2.2527675885
  O         0.4924957332        2.5585262877        3.5832723623
  C         2.3214961364        2.3992552532        5.8152671006
  H         2.1955343740        1.3599324947        6.1739410853
  H         3.0720044531        2.6256243655        6.6772789877
  H         1.3002438363        2.7096806180        6.0574452926
 Cu        19.9110364778        4.2515267476        6.9362453098
 Pb        13.3653997927        4.0200617006        6.3917366371
  O        20.8073597185        6.9817557775       10.6755767774
  H        21.0335160691        6.0067634056       10.7209796243
  H        20.8997978027        7.1927613056       11.6348960348
  O        18.8473839710        4.8948476982        8.8093246976
  H        19.3199040870        4.7266221182        9.6226298984
  H        19.1474619262        5.7832739195        8.4413709021
  O        14.8516462394        1.8524470539        7.5652483572
  H        15.0676396920        2.2849590252        8.4781554090
  H        14.9803158126        0.7078988212        7.4782561328
  O        12.0542964609        6.0595338922        8.1016964551
  H        12.8250861355        5.9504989954        8.6633158390
  H        12.2043358780        7.0480384352        7.5621874012
  O        19.6792273437        6.2135386556        7.0991020866
  H        20.5292618667        6.6478411161        7.3733741062
  H        19.5631831410        6.9366717034        6.3999616397
  O        21.0351782787        2.4155597996        6.8631028414
  H        22.0351367228        2.4904844981        6.6818148482
  H        20.8397214839        1.5795312541        7.2993497291
  O        18.1711984957        0.5328906447        5.1159460122
  H        18.4475608213       -0.5346376759        4.7844082633
  H        17.2427622892        0.5048045960        4.8679686536
  O        14.8178861914        5.9019089901        7.6865797860
  H        15.5651950178        5.9531026907        6.9408713839
  H        14.5961200027        6.9233738302        7.5607038324
  O        11.2721428261        1.7797046529        5.0246639353
  H        11.5279228518        0.6565890710        5.0950720453
  H        10.4277726858        1.6764745793        5.4891930795
  O        23.9284173309        4.9133689675        9.0467900288
  H        24.2043093307        4.7839718365        8.1888963583
  H        24.2684408489        5.7299490278        9.2652003825
  O         9.5479831653        4.6462841821        6.8290894981
  H         9.0686231968        3.7880000423        7.0925817613
  H         8.9683327634        4.8792275868        5.9658151243
  O        11.7595725121        7.9314128961        6.3271179848
  H        11.4161142319        8.7975536485        5.8781064925
  H        11.2528773326        7.1470117521        5.7247033505
  O        16.3907204257        6.1169408643        5.8048764863
  H        17.3166067536        5.8439899424        5.5869963268
  H        16.2308516081        7.0286905806        5.4695180118
  O        12.4578120913       -0.9013234242        7.6059075232
  H        11.5389239907       -0.7727141221        7.2371674518
  H        12.2567635335       -1.2477655950        8.4848851021
  O        19.3637283672        2.4717917933        9.0439904642
  H        19.1500187708        1.6171734761        9.2737877889
  H        19.6694713705        2.7742132998        9.9050444548
  O        20.5683101653        7.8940147646        5.2866438207
  H        21.1043714993        7.7982307963        4.4275481593
  H        20.1429073090        8.7349901599        4.9910564914
  O        14.0596510606        7.1642654346        3.3583524427
  H        14.7499826768        7.1696849168        2.6352074096
  H        13.2088871320        7.7085835597        3.1936878170
  O        12.0909179508        1.7234987172        8.9626324325
  H        12.3252114637        1.6759783151        9.8709993114
  H        11.1176842093        1.6366288795        9.0266948712
  O        14.1036712354        2.3443614303        9.9961932650
  H        14.4141316446        1.6436000548       10.5554490496
  H        14.5409817012        3.1762143260       10.2783474133
  O        16.1395364284        3.8329713079        9.2421980533
  H        16.9841660150        3.9661557557        8.7434148827
  H        15.7306698269        4.7520376684        9.1914029182
  O        14.3201558757        5.6141409591       10.2666113834
  H        14.5453182211        4.7005367124       10.5746005232
  H        14.7217265031        6.0513185289       11.0554695111
  O        21.5552226095        4.0229659879        9.5413231653
  H        22.3511375931        4.5150094804        9.1066151749
  H        22.1007146045        3.4337377947       10.1214022184
     166
 i =       70, time =       21.000, E =     -1042.9137776153
  C        27.7508052071        5.9221179671        6.4271863550
  O        28.1127628647        7.0294309585        7.0425866479
  O        28.2932299413        5.2337350004        5.4435305905
  C        26.2975552296        5.1949085095        6.6570526791
  H        26.4710914510        4.1713381014        6.2875945891
  H        25.8749574399        4.8794526344        7.6759651195
  C        25.2189304482        6.0010755070        5.7458435340
  H        24.1843283825        5.8443071786        6.2754500453
  H        25.4096720575        7.0410300473        5.8143284992
  C        25.2638069097        5.6960043831        4.1767540264
  H        26.1181258216        4.9417609748        4.0895889224
  C        25.1068508212        6.7939481898        3.2175476827
  O        24.5111295870        7.8248236968        3.6952619660
  O        25.4742590707        6.0176617008        1.7149133295
  C        24.2094156614        4.5489452958        3.8565150797
  H        24.2514201432        4.4826261506        2.7004416073
  H        24.4548074274        3.5591387392        4.3122446144
  C        22.7723182554        4.8501874985        4.2842344917
  H        22.6849084040        5.9127150398        4.2227097532
  C        22.5672866201        4.3988855064        5.8852159393
  O        21.7088987308        5.0240145444        6.6697252828
  O        23.3419416569        3.3238817894        6.1766052900
  C        21.7116254808        4.1635454470        3.3696758030
  H        22.2937023587        3.9453495964        2.4121941631
  H        21.5478004315        3.2373286401        3.8760616496
  C        20.4958499662        4.9100239613        3.2039881388
  H        20.3132467507        5.4347450499        4.1792828652
  C        20.8320435647        6.0642679287        2.3080838505
  O        21.2673206917        5.9143478701        1.1113521487
  O        20.4948339355        7.1546348562        2.8250324223
  C        19.2075282545        4.4646720251        2.7437001878
  H        19.3386132951        4.1789174664        1.6248201026
  H        18.4379860427        5.2715993648        2.7192173587
  C        18.5750185525        3.3882223290        3.5840322189
  H        19.0747426429        2.4116720408        3.4981546828
  C        18.6550446008        3.6362345580        5.0330580734
  O        18.5439367888        4.8811593490        5.3036841266
  O        18.7423668274        2.5751379589        5.8754952367
  C        17.0382326146        3.0849828399        3.2654523411
  H        17.0035402339        2.4776884576        2.3553084731
  H        16.7240626890        2.4236166042        4.1211071026
  C        16.1869108704        4.3327982572        3.2204076868
  H        16.8812926438        5.0882130011        3.7486810898
  C        15.9385281116        4.7457822829        1.8489227637
  O        16.2738903407        5.9300740650        1.6971577628
  O        15.3314558713        4.1674522679        0.8991681958
  C        14.8695253542        4.4771189832        4.0010401562
  H        15.2214421387        4.2357513001        5.0100656225
  H        14.6213799964        5.6212470357        3.9831595444
  C        14.2364274185        1.7570729423        3.9147070753
  O        14.2165598059        1.2331635056        2.8494377761
  O        14.5475642475        1.6131284312        5.0872167695
  C        13.8298819997        3.4207376269        3.5463011913
  H        13.9882673620        3.3840162702        2.4727190854
  C        12.3694112553        3.5142118222        3.7372024521
  H        11.9739281709        2.6479353042        3.2040785815
  H        11.9831589933        3.3523448157        4.7996909996
  C        11.6420504121        4.7209089621        3.3572914857
  H        11.8631974949        4.7527685949        2.2627474759
  C        11.9229297701        5.9022044028        4.2578917036
  O        12.1756910801        5.7539228271        5.4778103641
  O        11.6082056988        7.0885322110        3.8481896022
  C        10.1043393199        4.6730267031        3.4548860811
  H         9.7508163488        4.6673237509        4.4893334993
  H         9.8360416055        5.5781458479        2.9400273487
  C         9.5270703605        3.4564367885        2.7669714395
  H         9.8838234334        2.5053294031        3.2452357867
  C         9.9709433637        3.4213234191        1.3011382510
  O         9.7954554486        2.4197560537        0.6009827374
  O        10.4487072123        4.4656029793        0.6627230187
  C         8.0007376840        3.4249322448        2.7478497988
  H         7.6709412555        4.1064378429        1.9342297086
  H         7.5548037788        2.4774268635        2.6249614388
  C         7.2874960583        3.8947856604        4.0864634808
  H         7.5466229450        3.2616166047        4.9746027798
  C         7.4098837265        5.3557182208        4.2377353838
  O         7.0489128014        5.9379810914        3.2048863693
  O         7.6584255048        5.9621266079        5.3552492116
  C         5.7210740660        3.7236568521        3.9608472836
  H         5.3930488891        4.1292886898        2.9678885314
  H         5.2898809112        4.4410565230        4.6474344024
  C         5.3641846527        2.3104375557        4.2330350651
  H         6.0585516568        1.6729164407        3.6351554927
  C         5.4665933412        1.6981533099        5.7697880709
  O         6.0242634539        2.4798484357        6.6119159582
  O         5.0382317518        0.5193037443        6.0794870561
  C         3.9764592389        1.6183899325        3.7600450756
  H         3.8119250783        1.6323009314        2.6259420402
  H         3.9451192936        0.5561230448        4.0712929092
  C         2.7747453012        2.5153701177        4.3432290503
  H         3.2879369880        3.4687679824        4.2711803375
  C         1.6879341984        2.7465195565        3.2953282240
  O         1.9551378121        3.4129543564        2.2506619579
  O         0.4909901017        2.5667032564        3.5822083138
  C         2.3195616219        2.4045280923        5.8154188305
  H         2.1985740426        1.3726495812        6.1910274518
  H         3.0623177456        2.6309836428        6.6802261645
  H         1.2976667870        2.7080847738        6.0537315721
 Cu        19.9110248562        4.2516831103        6.9378836739
 Pb        13.3655593837        4.0194735159        6.3919234584
  O        20.8084170785        6.9896064127       10.6742027485
  H        21.0272437047        6.0192822157       10.7126033466
  H        20.8933526643        7.1899808880       11.6341228277
  O        18.8446862806        4.8919962328        8.8131336241
  H        19.3337856429        4.7232657121        9.6190693484
  H        19.1408175478        5.7750197457        8.4420983424
  O        14.8533352202        1.8395583604        7.5663394385
  H        15.0598145437        2.2749457511        8.4732196501
  H        14.9849304745        0.7003123905        7.4819338331
  O        12.0562329538        6.0670927548        8.1039935356
  H        12.8210445272        5.9522254300        8.6668342955
  H        12.2017071524        7.0411261940        7.5721427924
  O        19.6764491607        6.2071248280        7.0990526288
  H        20.5207676806        6.6469507178        7.3844705386
  H        19.5584251899        6.9394435052        6.3992833622
  O        21.0373692990        2.4177394999        6.8611845891
  H        22.0324536410        2.4969624140        6.6657567646
  H        20.8411448448        1.5860227550        7.3105668363
  O        18.1702416034        0.5306859928        5.1132706250
  H        18.4483568246       -0.5431831517        4.7764899472
  H        17.2427876784        0.5170939179        4.8745089110
  O        14.8180748146        5.8993527217        7.6858516992
  H        15.5666227537        5.9510171208        6.9394327882
  H        14.5862472826        6.9230146229        7.5624451239
  O        11.2703831234        1.7771972907        5.0248913338
  H        11.5303402057        0.6550666253        5.1046085337
  H        10.4204574077        1.6813674948        5.4892714368
  O        23.9315146056        4.9130955736        9.0492432613
  H        24.1921578529        4.7861291845        8.1819223510
  H        24.2667012457        5.7330430603        9.2721151586
  O         9.5451182788        4.6472157744        6.8312639173
  H         9.0765302886        3.7886585210        7.1009478791
  H         8.9825875395        4.8717849066        5.9675307910
  O        11.7579507405        7.9369811759        6.3322208013
  H        11.4151440259        8.7946773958        5.8620415384
  H        11.2713737419        7.1327017762        5.7374370655
  O        16.3911028580        6.1162247335        5.8046924223
  H        17.3176820779        5.8441956240        5.5829923099
  H        16.2415027952        7.0248139973        5.4657391497
  O        12.4604580771       -0.9076633621        7.6062098104
  H        11.5292623496       -0.7716585639        7.2502290745
  H        12.2543443713       -1.2398261474        8.4825903057
  O        19.3651615754        2.4706453915        9.0445614741
  H        19.1428872456        1.6152316931        9.2751339202
  H        19.6787951816        2.7740842536        9.9060757084
  O        20.5676968821        7.8959168004        5.2885358603
  H        21.0982844225        7.8016771555        4.4163858282
  H        20.1455002417        8.7386901361        5.0114800800
  O        14.0610359729        7.1679614538        3.3577268533
  H        14.7550808454        7.1678626179        2.6298904917
  H        13.2132082138        7.7076478721        3.2008084051
  O        12.0854146081        1.7256641392        8.9603966811
  H        12.3183053861        1.6745341446        9.8717565009
  H        11.1173905483        1.6277234605        9.0157671136
  O        14.1036542779        2.3433240705       10.0025236767
  H        14.4137946024        1.6421540019       10.5491514978
  H        14.5502788469        3.1754447597       10.2829845597
  O        16.1414782189        3.8333076558        9.2422891013
  H        16.9780088548        3.9632682024        8.7365252845
  H        15.7327578668        4.7486369031        9.1958265207
  O        14.3180483497        5.6179011551       10.2700062553
  H        14.5522414119        4.7033537632       10.5646274844
  H        14.7204246898        6.0463995055       11.0740862177
  O        21.5541563533        4.0229543428        9.5418902378
  H        22.3572028609        4.5087302368        9.0908843481
  H        22.1003348576        3.4291689963       10.1267302932
     166
 i =       71, time =       21.300, E =     -1042.9346177447
  C        27.7522870063        5.9222796081        6.4260514061
  O        28.1117642855        7.0302785294        7.0393714999
  O        28.2953036614        5.2335270861        5.4438329759
  C        26.2957339579        5.1938761766        6.6598207244
  H        26.4731109976        4.1648662574        6.2891451494
  H        25.8808248031        4.8775162736        7.6788320805
  C        25.2186850356        5.9993763096        5.7462753964
  H        24.1857664466        5.8480999291        6.2782249131
  H        25.4045152086        7.0401923087        5.8230493191
  C        25.2658768075        5.6978720252        4.1754653075
  H        26.1177579243        4.9536240016        4.0858985614
  C        25.1066144556        6.7988396779        3.2184975168
  O        24.5126088658        7.8201284357        3.6936405636
  O        25.4745764678        6.0104442696        1.7164121549
  C        24.2105049829        4.5497891103        3.8561559383
  H        24.2587788382        4.4798820855        2.7057371019
  H        24.4652350054        3.5666795079        4.3065772760
  C        22.7719657685        4.8503719188        4.2842002512
  H        22.6906306998        5.8940779573        4.2249132537
  C        22.5695620769        4.3970485835        5.8929903079
  O        21.7127593834        5.0230457132        6.6682238660
  O        23.3405715407        3.3278211641        6.1745525921
  C        21.7151779278        4.1628882232        3.3695637188
  H        22.2901080040        3.9439095639        2.4091750573
  H        21.5549581244        3.2334219962        3.8761052626
  C        20.4946909374        4.9085414056        3.2046888512
  H        20.3110467027        5.4353291076        4.1839248079
  C        20.8352314321        6.0597191799        2.3042500136
  O        21.2682973560        5.9119468718        1.1153382467
  O        20.4928586241        7.1496627449        2.8251231782
  C        19.2043817466        4.4673151275        2.7435423732
  H        19.3390114290        4.1819481979        1.6216182875
  H        18.4340934507        5.2770691595        2.7302899141
  C        18.5745877359        3.3882240767        3.5861557003
  H        19.0736821634        2.4033976663        3.4958467728
  C        18.6567284917        3.6322044090        5.0329884515
  O        18.5383277753        4.8799599353        5.3014378071
  O        18.7389096317        2.5685729886        5.8719304464
  C        17.0375715204        3.0853119482        3.2652581910
  H        17.0035344481        2.4842841968        2.3630043328
  H        16.7319787120        2.4283357336        4.1185106823
  C        16.1868047066        4.3315970969        3.2193196187
  H        16.8774738794        5.0869436092        3.7402755147
  C        15.9369327000        4.7419604403        1.8463325059
  O        16.2734260420        5.9258204056        1.6947913205
  O        15.3325623512        4.1653611976        0.8953864345
  C        14.8676795271        4.4807405554        4.0034048543
  H        15.2277640857        4.2456188199        5.0131622415
  H        14.6188824812        5.6271372337        3.9856612084
  C        14.2350509657        1.7529208914        3.9150698038
  O        14.2188292621        1.2386490629        2.8455767527
  O        14.5460165581        1.6185365103        5.0862190727
  C        13.8289259831        3.4198559839        3.5439640023
  H        13.9894795748        3.3755176988        2.4784897497
  C        12.3711684528        3.5153489384        3.7367990889
  H        11.9647482866        2.6415888682        3.2043282461
  H        11.9844149021        3.3583899078        4.8002248580
  C        11.6413070937        4.7175434482        3.3571264985
  H        11.8618343245        4.7480986180        2.2700690225
  C        11.9245049320        5.9033916219        4.2527913672
  O        12.1786430255        5.7573709425        5.4770629175
  O        11.6070660191        7.0915509604        3.8457748128
  C        10.1044833745        4.6705112806        3.4538632846
  H         9.7505306568        4.6618074409        4.4846979492
  H         9.8336286115        5.5865326486        2.9396835452
  C         9.5265096224        3.4598502763        2.7681072861
  H         9.8983572415        2.5151718016        3.2404967775
  C         9.9717193054        3.4260733664        1.3014991815
  O         9.7977787775        2.4230289307        0.6008777872
  O        10.4503953454        4.4707184107        0.6625268798
  C         8.0015645662        3.4272650343        2.7506660009
  H         7.6707655461        4.1093683561        1.9385963440
  H         7.5581786842        2.4775587554        2.6199922006
  C         7.2871794433        3.8928556786        4.0859562532
  H         7.5465821118        3.2666785648        4.9774005006
  C         7.4107571963        5.3583611450        4.2381190260
  O         7.0494442015        5.9346883020        3.2043830024
  O         7.6594476285        5.9580921101        5.3507191088
  C         5.7185157185        3.7246569990        3.9622631930
  H         5.3992131177        4.1257919278        2.9714105518
  H         5.2979752256        4.4506165853        4.6449844485
  C         5.3656658386        2.3127444388        4.2339579876
  H         6.0598159560        1.6753000546        3.6361151640
  C         5.4665954811        1.7019287472        5.7711527697
  O         6.0220732318        2.4820630815        6.6098377863
  O         5.0370333655        0.5198381797        6.0801414626
  C         3.9744821604        1.6175618309        3.7594589860
  H         3.8117775779        1.6360699395        2.6279596562
  H         3.9499637997        0.5533159953        4.0732663516
  C         2.7749484417        2.5137418483        4.3416834085
  H         3.2876153863        3.4627517057        4.2620203559
  C         1.6865081052        2.7464098749        3.2928736593
  O         1.9530912335        3.4132792275        2.2478059347
  O         0.4894781503        2.5745306973        3.5811255212
  C         2.3178253590        2.4094197629        5.8162560128
  H         2.2017774805        1.3891115267        6.2073355718
  H         3.0561301891        2.6368889464        6.6835343737
  H         1.2933925770        2.7060026632        6.0508584492
 Cu        19.9109725526        4.2520875201        6.9392328515
 Pb        13.3658207112        4.0189070933        6.3920389381
  O        20.8096657984        6.9975024746       10.6723548989
  H        21.0220715084        6.0324308261       10.7018623203
  H        20.8870230642        7.1866132206       11.6329141463
  O        18.8420407589        4.8891418179        8.8167454390
  H        19.3479408261        4.7211851322        9.6124013456
  H        19.1352976737        5.7693260440        8.4394234907
  O        14.8559799280        1.8259327703        7.5669140054
  H        15.0526874761        2.2635629367        8.4666173966
  H        14.9878744924        0.6926625944        7.4862472204
  O        12.0583490138        6.0738599194        8.1063190435
  H        12.8180549946        5.9526490263        8.6706521355
  H        12.1992158462        7.0349125953        7.5805729778
  O        19.6738922276        6.2010424305        7.0991801406
  H        20.5117554140        6.6459443606        7.3968311822
  H        19.5508389424        6.9430532261        6.3978454052
  O        21.0398651595        2.4202586551        6.8586036265
  H        22.0309576421        2.5052070007        6.6522020195
  H        20.8441154734        1.5914844121        7.3205688213
  O        18.1686868251        0.5287042938        5.1110764993
  H        18.4489101220       -0.5484041822        4.7705253118
  H        17.2402427127        0.5287413550        4.8825492544
  O        14.8180403229        5.8974420381        7.6853835212
  H        15.5675095056        5.9498393157        6.9406271429
  H        14.5764234860        6.9236862767        7.5629514991
  O        11.2687620118        1.7741509023        5.0248446216
  H        11.5319084081        0.6547507084        5.1152883397
  H        10.4128099543        1.6878363881        5.4899271277
  O        23.9346117465        4.9122448391        9.0515399773
  H        24.1832696714        4.7856611579        8.1695249468
  H        24.2677581885        5.7381935792        9.2785696355
  O         9.5425667277        4.6479363303        6.8331738265
  H         9.0866328559        3.7906334601        7.1100049695
  H         8.9947696430        4.8639995366        5.9696972733
  O        11.7568894751        7.9426457469        6.3371671505
  H        11.4147409136        8.7926162651        5.8462888744
  H        11.2939817251        7.1231047920        5.7524668025
  O        16.3915454642        6.1154197243        5.8044859558
  H        17.3201778359        5.8423843953        5.5792342802
  H        16.2517448482        7.0205071648        5.4647300448
  O        12.4620380262       -0.9138967104        7.6057029157
  H        11.5216107113       -0.7731162334        7.2615708220
  H        12.2548116659       -1.2304595600        8.4799702002
  O        19.3667898958        2.4694732208        9.0454571605
  H        19.1357159312        1.6127347353        9.2769187884
  H        19.6893789994        2.7700764418        9.9073325588
  O        20.5668990586        7.8975096249        5.2900672422
  H        21.0930178934        7.8070766541        4.4056645294
  H        20.1486537753        8.7421963205        5.0319896239
  O        14.0628637294        7.1714980146        3.3575860255
  H        14.7598383622        7.1663277293        2.6268332200
  H        13.2178269572        7.7055421689        3.2086915128
  O        12.0794905027        1.7278143583        8.9588424553
  H        12.3122654730        1.6712694044        9.8750225599
  H        11.1174003273        1.6207514067        9.0065620698
  O        14.1043802873        2.3424554112       10.0098168268
  H        14.4118864171        1.6405979242       10.5428115304
  H        14.5593118388        3.1757493312       10.2878218925
  O        16.1437325836        3.8337012019        9.2422265038
  H        16.9733476288        3.9591237737        8.7291862637
  H        15.7353272025        4.7406276367        9.1998263079
  O        14.3166428398        5.6210757304       10.2734968171
  H        14.5585283827        4.7039201304       10.5538096246
  H        14.7171760997        6.0379325791       11.0895017645
  O        21.5535299919        4.0232348181        9.5425707257
  H        22.3623296138        4.4999068318        9.0768779108
  H        22.1002352381        3.4294771581       10.1296286492
     166
 i =       72, time =       21.600, E =     -1042.9553278723
  C        27.7534531520        5.9222118395        6.4244555685
  O        28.1105321723        7.0309499595        7.0358894504
  O        28.2975564648        5.2332303371        5.4444867816
  C        26.2938405319        5.1921204349        6.6624074744
  H        26.4742723272        4.1601489412        6.2920993906
  H        25.8881987668        4.8790038655        7.6808571285
  C        25.2186920198        5.9966684974        5.7470964397
  H        24.1896735238        5.8501648459        6.2787161404
  H        25.4010470911        7.0390088960        5.8315465555
  C        25.2682829139        5.6996189847        4.1744385966
  H        26.1160791350        4.9670227332        4.0827128516
  C        25.1063624747        6.8037047985        3.2194084969
  O        24.5147456652        7.8165404384        3.6918618093
  O        25.4747511744        6.0033390450        1.7178609780
  C        24.2119454999        4.5508475296        3.8553345879
  H        24.2666579395        4.4768137390        2.7102993848
  H        24.4745946250        3.5769784331        4.3009355361
  C        22.7711305222        4.8502906049        4.2843258261
  H        22.6979031440        5.8775652761        4.2282265485
  C        22.5715779053        4.3951840947        5.8999173221
  O        21.7171503980        5.0217867341        6.6670674406
  O        23.3394725545        3.3315398306        6.1724776103
  C        21.7186268133        4.1630003691        3.3700032303
  H        22.2852138703        3.9439577725        2.4054648305
  H        21.5599130154        3.2303746796        3.8776668587
  C        20.4930446002        4.9075470202        3.2059486879
  H        20.3096327171        5.4340056313        4.1893332269
  C        20.8381387145        6.0552521133        2.3008048216
  O        21.2692171939        5.9098333632        1.1196145789
  O        20.4905292484        7.1442377499        2.8247930289
  C        19.2015601185        4.4700525264        2.7433622874
  H        19.3382266346        4.1850881515        1.6172364946
  H        18.4306808441        5.2824499303        2.7432926224
  C        18.5744258138        3.3880236541        3.5887308863
  H        19.0708160571        2.4013436334        3.4945817399
  C        18.6578594679        3.6282737150        5.0327009152
  O        18.5329822967        4.8781620608        5.2988045302
  O        18.7355971601        2.5625972434        5.8679308957
  C        17.0372534554        3.0856022837        3.2656266876
  H        17.0009319516        2.4884878812        2.3701237965
  H        16.7396682945        2.4325685755        4.1164127299
  C        16.1869268619        4.3307558627        3.2184561903
  H        16.8736865202        5.0866049378        3.7312107990
  C        15.9350601510        4.7375039976        1.8441375926
  O        16.2733912021        5.9220952381        1.6923369138
  O        15.3340064573        4.1628709239        0.8918673432
  C        14.8666952501        4.4838938590        4.0063432622
  H        15.2340449852        4.2551672480        5.0202677032
  H        14.6167408713        5.6324522450        3.9879899144
  C        14.2336611252        1.7487336955        3.9166731186
  O        14.2207147582        1.2443943999        2.8416587327
  O        14.5446507658        1.6244081671        5.0860244298
  C        13.8275544286        3.4191388131        3.5411410221
  H        13.9890276733        3.3667173171        2.4846796321
  C        12.3722332146        3.5171819075        3.7368580122
  H        11.9536768312        2.6347275750        3.2042225560
  H        11.9844877043        3.3663242588        4.8009535037
  C        11.6406779866        4.7136744019        3.3574573539
  H        11.8582598535        4.7466010780        2.2750979323
  C        11.9258813218        5.9047020129        4.2479584563
  O        12.1819350870        5.7610145744        5.4765291465
  O        11.6064691970        7.0943313999        3.8429612224
  C        10.1046190458        4.6685402422        3.4531861991
  H         9.7501948381        4.6582494693        4.4829294107
  H         9.8337942817        5.5957152214        2.9401527566
  C         9.5256146077        3.4631498503        2.7700409539
  H         9.9094938117        2.5225492667        3.2347658485
  C         9.9724527683        3.4310039420        1.3013101814
  O         9.7999115624        2.4262894162        0.6007955950
  O        10.4522028483        4.4760518735        0.6622119571
  C         8.0018120700        3.4296871686        2.7532023552
  H         7.6698106786        4.1164158045        1.9430016351
  H         7.5634091173        2.4777165605        2.6158494292
  C         7.2863975265        3.8915214564        4.0851545596
  H         7.5458696410        3.2732505250        4.9799799863
  C         7.4118572644        5.3613226059        4.2386713272
  O         7.0496003880        5.9307998737        3.2028981683
  O         7.6604143329        5.9538079230        5.3459793895
  C         5.7157986224        3.7256834039        3.9639553007
  H         5.4085524308        4.1223711530        2.9727028700
  H         5.3065462195        4.4562337205        4.6428947354
  C         5.3672551553        2.3149180210        4.2340721067
  H         6.0645950981        1.6795786095        3.6405396157
  C         5.4671590594        1.7062679348        5.7732511634
  O         6.0206579951        2.4840208984        6.6072038361
  O         5.0361448341        0.5194813414        6.0803807960
  C         3.9727884077        1.6165698948        3.7589580225
  H         3.8121145068        1.6394418920        2.6302298901
  H         3.9585584664        0.5472788629        4.0760691244
  C         2.7742601711        2.5121856562        4.3397548752
  H         3.2878322021        3.4585576505        4.2527090934
  C         1.6854743848        2.7475993888        3.2907174491
  O         1.9511583383        3.4140022927        2.2446159386
  O         0.4879899761        2.5823137197        3.5800438125
  C         2.3172084601        2.4137343296        5.8163654870
  H         2.2053877437        1.4058652589        6.2231458202
  H         3.0479400856        2.6457461819        6.6850763080
  H         1.2897847881        2.7035277010        6.0457002069
 Cu        19.9109249856        4.2524802077        6.9406061392
 Pb        13.3659030786        4.0185079475        6.3921823756
  O        20.8104433725        7.0052011311       10.6704077562
  H        21.0150519714        6.0414700652       10.6916506950
  H        20.8804024992        7.1838418387       11.6345016283
  O        18.8396368232        4.8864195175        8.8203950197
  H        19.3637524586        4.7188060877        9.6062267539
  H        19.1289114478        5.7648672995        8.4373089366
  O        14.8584988997        1.8125690394        7.5677004968
  H        15.0480089787        2.2509196909        8.4606476972
  H        14.9892354958        0.6849370688        7.4877474706
  O        12.0599907308        6.0797318646        8.1086420215
  H        12.8152352898        5.9516801031        8.6772263591
  H        12.1972398065        7.0325887668        7.5875957300
  O        19.6716844428        6.1953457110        7.0989444274
  H        20.5044505643        6.6452054674        7.4096751974
  H        19.5425772031        6.9464906363        6.3968445721
  O        21.0426519873        2.4226004772        6.8562423120
  H        22.0290066554        2.5109594009        6.6409608198
  H        20.8489919976        1.5980554485        7.3307129960
  O        18.1674306309        0.5262642422        5.1091059120
  H        18.4477034912       -0.5502235437        4.7636975800
  H        17.2361130665        0.5393441451        4.8891682516
  O        14.8179261329        5.8960933704        7.6855426786
  H        15.5694689500        5.9486801270        6.9411434009
  H        14.5697825198        6.9237716475        7.5645918920
  O        11.2677869364        1.7710264585        5.0242943546
  H        11.5331619749        0.6519140212        5.1259628362
  H        10.4028116894        1.6949342758        5.4917049193
  O        23.9377414173        4.9111340016        9.0535473680
  H        24.1752047400        4.7847065875        8.1546849817
  H        24.2710559549        5.7449743147        9.2837230040
  O         9.5396082741        4.6485581705        6.8353888895
  H         9.0978058160        3.7920115825        7.1192746875
  H         9.0058204255        4.8540113075        5.9717573418
  O        11.7557107616        7.9476664779        6.3425854505
  H        11.4163167289        8.7890107685        5.8316515508
  H        11.3194143174        7.1175465873        5.7683832924
  O        16.3923617341        6.1144409889        5.8042134818
  H        17.3236470678        5.8423769358        5.5765826487
  H        16.2639904082        7.0158558913        5.4646180617
  O        12.4641149632       -0.9193685866        7.6056620575
  H        11.5153434244       -0.7747880848        7.2715206088
  H        12.2542687746       -1.2222642867        8.4795157467
  O        19.3685563566        2.4686562541        9.0458515534
  H        19.1273509943        1.6095506788        9.2786286920
  H        19.7017237902        2.7677976290        9.9070947505
  O        20.5670360474        7.8990185496        5.2911537783
  H        21.0885417789        7.8143925033        4.3987602812
  H        20.1515141974        8.7419763851        5.0545913683
  O        14.0651378844        7.1741638926        3.3579013202
  H        14.7638687930        7.1650013586        2.6250786988
  H        13.2220094349        7.7055283783        3.2129411811
  O        12.0736141244        1.7298067729        8.9573201643
  H        12.3073063993        1.6680676018        9.8830575506
  H        11.1153148978        1.6154916209        8.9974386930
  O        14.1047729625        2.3417657647       10.0173629508
  H        14.4105158451        1.6404310283       10.5387085164
  H        14.5680929624        3.1755833416       10.2940534685
  O        16.1461380550        3.8342857757        9.2423185137
  H        16.9688949074        3.9566649849        8.7244796268
  H        15.7386534798        4.7333626047        9.2035644755
  O        14.3158860838        5.6241033650       10.2772454403
  H        14.5669605195        4.7007517223       10.5409578241
  H        14.7121276957        6.0283007452       11.1034639633
  O        21.5523377284        4.0232916315        9.5429174974
  H        22.3636800930        4.4900174943        9.0656638893
  H        22.1002403202        3.4323422661       10.1322915682
     166
 i =       73, time =       21.900, E =     -1042.9759829712
  C        27.7545270838        5.9217683729        6.4228817583
  O        28.1092911228        7.0315359787        7.0323807199
  O        28.2994024515        5.2329708775        5.4453044478
  C        26.2922632867        5.1902615838        6.6650851146
  H        26.4732287316        4.1545609360        6.2911363906
  H        25.8972011060        4.8794927889        7.6815001174
  C        25.2180912624        5.9938191818        5.7479778816
  H        24.1964005711        5.8533809190        6.2795076077
  H        25.3962688402        7.0388318716        5.8409963254
  C        25.2715456604        5.7007409392        4.1731253200
  H        26.1135748173        4.9796058780        4.0790754733
  C        25.1063431048        6.8087676461        3.2211821339
  O        24.5163348178        7.8136896944        3.6903246762
  O        25.4754714636        5.9967680195        1.7195589110
  C        24.2142149125        4.5522219817        3.8545444095
  H        24.2714936394        4.4713225662        2.7171405151
  H        24.4839256632        3.5863132147        4.2959552383
  C        22.7698386587        4.8493639255        4.2843316541
  H        22.7020369484        5.8640823250        4.2312426722
  C        22.5737902592        4.3933673732        5.9064807506
  O        21.7208989857        5.0199283338        6.6654356901
  O        23.3379093267        3.3350746302        6.1705926269
  C        21.7221728099        4.1628220575        3.3709760456
  H        22.2787990642        3.9447270591        2.4009933883
  H        21.5627005370        3.2257452637        3.8801890048
  C        20.4923484864        4.9060556261        3.2061619064
  H        20.3111199925        5.4297034780        4.1937409177
  C        20.8413435614        6.0502039729        2.2973912353
  O        21.2704066143        5.9084911922        1.1237291749
  O        20.4881720027        7.1394137573        2.8247492404
  C        19.1983349974        4.4727004727        2.7428843808
  H        19.3374883238        4.1876811306        1.6118993067
  H        18.4302733334        5.2848971718        2.7549146487
  C        18.5747052887        3.3881912812        3.5909320037
  H        19.0673506572        2.4007192249        3.4906355784
  C        18.6582077081        3.6245931645        5.0332984586
  O        18.5277580173        4.8762431727        5.2959868619
  O        18.7321150197        2.5560269502        5.8636693749
  C        17.0374347713        3.0861238984        3.2656570503
  H        16.9975249736        2.4915258572        2.3779961169
  H        16.7494769271        2.4366055279        4.1138892695
  C        16.1869029589        4.3299410274        3.2175893505
  H        16.8660846555        5.0861720786        3.7226239031
  C        15.9330668918        4.7332132488        1.8417046072
  O        16.2730160468        5.9194129931        1.6903769693
  O        15.3349783038        4.1601729919        0.8890232562
  C        14.8656292385        4.4870413376        4.0087039192
  H        15.2413164613        4.2671826484        5.0257124430
  H        14.6143655669        5.6384841754        3.9905836763
  C        14.2322598281        1.7446826806        3.9177434731
  O        14.2227743908        1.2506797385        2.8379481623
  O        14.5436904274        1.6307444045        5.0862227318
  C        13.8273141208        3.4193684448        3.5380815821
  H        13.9885727017        3.3569796571        2.4915338799
  C        12.3726111528        3.5186190054        3.7373883438
  H        11.9441420481        2.6277235722        3.2033103917
  H        11.9830829237        3.3727449453        4.8017775359
  C        11.6391388594        4.7094795502        3.3570081181
  H        11.8565285977        4.7466069852        2.2805592899
  C        11.9268724502        5.9054007633        4.2431307321
  O        12.1849314909        5.7643408136        5.4767844341
  O        11.6059695505        7.0974079323        3.8405803691
  C        10.1045232696        4.6662347688        3.4529902604
  H         9.7516241738        4.6555460658        4.4821828593
  H         9.8318885413        5.6046966933        2.9420255993
  C         9.5245572332        3.4661339324        2.7719036605
  H         9.9210519739        2.5287975468        3.2290441016
  C         9.9725370625        3.4354674350        1.3012651306
  O         9.8018282141        2.4295287111        0.6013979037
  O        10.4539335470        4.4812273704        0.6606782939
  C         8.0022670417        3.4319456076        2.7555357901
  H         7.6675858470        4.1228793875        1.9473913042
  H         7.5708678005        2.4744784137        2.6115851083
  C         7.2857569142        3.8908003290        4.0840595738
  H         7.5470381267        3.2806034966        4.9830237888
  C         7.4128137821        5.3644932877        4.2388804866
  O         7.0494355530        5.9268554590        3.2015824017
  O         7.6613698870        5.9493080098        5.3414653290
  C         5.7133844519        3.7262129494        3.9662498012
  H         5.4181884231        4.1198979121        2.9726623927
  H         5.3112747720        4.4628144486        4.6416054758
  C         5.3682525461        2.3173664264        4.2350673341
  H         6.0690860130        1.6821836672        3.6474012246
  C         5.4676040810        1.7110227462        5.7751988426
  O         6.0194914885        2.4858149287        6.6043217629
  O         5.0364104894        0.5190822273        6.0803290863
  C         3.9711275828        1.6157644312        3.7586299562
  H         3.8105518537        1.6430901398        2.6310327018
  H         3.9657082229        0.5416131581        4.0768292854
  C         2.7730080862        2.5105284578        4.3376269340
  H         3.2902712790        3.4577706348        4.2452688794
  C         1.6839962395        2.7483257949        3.2887398065
  O         1.9497384295        3.4145073263        2.2409863164
  O         0.4869041988        2.5901049767        3.5789203226
  C         2.3164484955        2.4180991086        5.8167269746
  H         2.2073669357        1.4171427189        6.2386396803
  H         3.0374854968        2.6550060822        6.6820512488
  H         1.2868082689        2.7043689434        6.0395103726
 Cu        19.9108132182        4.2530834197        6.9418014019
 Pb        13.3659403651        4.0180913403        6.3924345780
  O        20.8113800076        7.0126477574       10.6685347900
  H        21.0071926359        6.0503581602       10.6801789927
  H        20.8749267626        7.1830361402       11.6398467676
  O        18.8368138015        4.8831364443        8.8235178537
  H        19.3821698372        4.7171833494        9.6018191802
  H        19.1193330961        5.7620603527        8.4369831245
  O        14.8605216692        1.7990475656        7.5679926401
  H        15.0448631657        2.2390783824        8.4519828694
  H        14.9903056408        0.6770749287        7.4902922294
  O        12.0614377240        6.0852292112        8.1116732632
  H        12.8138563255        5.9508070964        8.6845782957
  H        12.1952909435        7.0293337908        7.5949592116
  O        19.6703975334        6.1904974836        7.0990532561
  H        20.4969124523        6.6420873690        7.4232215003
  H        19.5366500826        6.9516742300        6.3948726130
  O        21.0448928007        2.4245985896        6.8540356593
  H        22.0279394266        2.5140104809        6.6268018852
  H        20.8558373087        1.6039038701        7.3403816484
  O        18.1657337900        0.5230164279        5.1069232616
  H        18.4444419662       -0.5499540539        4.7600357516
  H        17.2303375152        0.5481684985        4.8956742609
  O        14.8178900048        5.8946036420        7.6862175153
  H        15.5719792457        5.9486061252        6.9441819422
  H        14.5624404852        6.9245936813        7.5656098795
  O        11.2667942948        1.7669759356        5.0234770683
  H        11.5329494174        0.6455594723        5.1365465765
  H        10.3960945844        1.7016961758        5.4957519252
  O        23.9413742688        4.9100300329        9.0558579547
  H        24.1660274876        4.7809683835        8.1368817370
  H        24.2767278823        5.7560965800        9.2878288763
  O         9.5362064980        4.6489997125        6.8375086484
  H         9.1071158254        3.7948136266        7.1315627977
  H         9.0176078284        4.8438184835        5.9725965438
  O        11.7540593575        7.9523953973        6.3481035962
  H        11.4172302051        8.7852675589        5.8161188639
  H        11.3468201374        7.1117706460        5.7868546295
  O        16.3936782567        6.1132150571        5.8043380824
  H        17.3250292577        5.8433126121        5.5729458747
  H        16.2765930798        7.0111394685        5.4643050950
  O        12.4667424797       -0.9243355721        7.6058325612
  H        11.5098252828       -0.7773262234        7.2826169323
  H        12.2538967669       -1.2140593315        8.4806997783
  O        19.3700281531        2.4677233614        9.0469277094
  H        19.1175567934        1.6054259617        9.2816364466
  H        19.7144136113        2.7634388556        9.9066100472
  O        20.5675845481        7.9010988469        5.2924839691
  H        21.0832847393        7.8220874362        4.3924497210
  H        20.1526428472        8.7453142870        5.0751008556
  O        14.0675889562        7.1764181927        3.3573122443
  H        14.7677697796        7.1621569280        2.6241040098
  H        13.2268010345        7.7042472692        3.2147803664
  O        12.0665042209        1.7311950654        8.9560294239
  H        12.3034536859        1.6650070706        9.8912163694
  H        11.1123386541        1.6112977594        8.9855634427
  O        14.1052421879        2.3420786005       10.0249644184
  H        14.4088161183        1.6394965832       10.5333790083
  H        14.5751999566        3.1754430494       10.3024616701
  O        16.1488886060        3.8350937187        9.2422605759
  H        16.9651916080        3.9519067117        8.7174635012
  H        15.7383532416        4.7234801882        9.2063647765
  O        14.3147759272        5.6277083379       10.2811094108
  H        14.5732550203        4.6969553696       10.5298455800
  H        14.7079893540        6.0180539550       11.1147300195
  O        21.5514636742        4.0230174244        9.5435901400
  H        22.3638760678        4.4824169603        9.0561724799
  H        22.0998513163        3.4339249664       10.1360393791
     166
 i =       74, time =       22.200, E =     -1042.9983855418
  C        27.7554530785        5.9212402534        6.4211332159
  O        28.1080863896        7.0322499497        7.0290369326
  O        28.3015007516        5.2329169636        5.4454281414
  C        26.2902042075        5.1878508069        6.6670520790
  H        26.4745267223        4.1484252810        6.2901701882
  H        25.9064051016        4.8808090018        7.6830794352
  C        25.2170805070        5.9905687305        5.7493098835
  H        24.2025841333        5.8570978388        6.2786589648
  H        25.3920938769        7.0395093439        5.8515574812
  C        25.2750740794        5.7031330711        4.1724686501
  H        26.1132986423        4.9917730960        4.0751495706
  C        25.1062068201        6.8136444794        3.2224737417
  O        24.5180567145        7.8112683262        3.6881420100
  O        25.4762623171        5.9903616626        1.7214433131
  C        24.2164717651        4.5533197837        3.8531991359
  H        24.2771157589        4.4632127614        2.7238019492
  H        24.4910458864        3.5952704776        4.2900035582
  C        22.7687501604        4.8477998385        4.2848761437
  H        22.7056478720        5.8556892402        4.2328705109
  C        22.5765152585        4.3916969283        5.9131442477
  O        21.7249288128        5.0183442448        6.6641680070
  O        23.3362706439        3.3390268374        6.1684824607
  C        21.7260630029        4.1622002289        3.3718354702
  H        22.2736091216        3.9466833730        2.3959754115
  H        21.5667326127        3.2181047863        3.8825836056
  C        20.4912570008        4.9045767993        3.2071629374
  H        20.3113217455        5.4270413127        4.1980844385
  C        20.8433705974        6.0451680507        2.2940086754
  O        21.2716713134        5.9068835698        1.1270474869
  O        20.4852115079        7.1337502490        2.8251098465
  C        19.1952918840        4.4747603751        2.7428714897
  H        19.3366869622        4.1919717395        1.6108680830
  H        18.4295763689        5.2890514073        2.7656152544
  C        18.5749329902        3.3877596106        3.5931878706
  H        19.0654615089        2.4025949067        3.4852455010
  C        18.6593195664        3.6207366488        5.0338077307
  O        18.5227890195        4.8736665844        5.2934703956
  O        18.7293163715        2.5498811581        5.8594561312
  C        17.0378565219        3.0866377168        3.2664626505
  H        16.9964260270        2.4947043840        2.3826066237
  H        16.7576592403        2.4405777840        4.1096564072
  C        16.1875327447        4.3289651030        3.2176857173
  H        16.8575793837        5.0844913351        3.7158665370
  C        15.9305125592        4.7290562138        1.8390762278
  O        16.2728384982        5.9171568939        1.6887875030
  O        15.3357050266        4.1574952710        0.8861153055
  C        14.8646008157        4.4891921691        4.0115892642
  H        15.2492444183        4.2776139113        5.0304733766
  H        14.6117593141        5.6441731461        3.9917292519
  C        14.2316743962        1.7408935031        3.9186243061
  O        14.2253537139        1.2572399355        2.8346812382
  O        14.5420837455        1.6368200028        5.0861776614
  C        13.8271333072        3.4192642811        3.5355711293
  H        13.9887254171        3.3473459322        2.4980443550
  C        12.3730227179        3.5190109403        3.7373109163
  H        11.9362365400        2.6204869326        3.2032356997
  H        11.9854159487        3.3776077871        4.8031519888
  C        11.6374992292        4.7047124994        3.3566942172
  H        11.8555492566        4.7504995151        2.2871374192
  C        11.9277036487        5.9060114368        4.2372379172
  O        12.1876846280        5.7679141652        5.4767980876
  O        11.6056069110        7.0999187960        3.8384775501
  C        10.1042660262        4.6641210945        3.4528201014
  H         9.7525979288        4.6534696528        4.4814488905
  H         9.8289905006        5.6118810059        2.9451540148
  C         9.5231800883        3.4687535707        2.7737058395
  H         9.9308084764        2.5351336941        3.2231237393
  C         9.9720922176        3.4404491457        1.3002879907
  O         9.8035533195        2.4315005287        0.6022399526
  O        10.4552384241        4.4859282599        0.6592829133
  C         8.0035453285        3.4349798099        2.7580743346
  H         7.6662507033        4.1289034326        1.9508498285
  H         7.5769533158        2.4708965496        2.6082865657
  C         7.2854891639        3.8900882281        4.0826457599
  H         7.5479458750        3.2886919837        4.9868020114
  C         7.4131439791        5.3670411513        4.2391912436
  O         7.0490759406        5.9228952037        3.1999117383
  O         7.6621956538        5.9447080001        5.3373147659
  C         5.7110756521        3.7262822950        3.9685314088
  H         5.4255521155        4.1169516489        2.9737280425
  H         5.3147974805        4.4702819100        4.6414655677
  C         5.3688996335        2.3191696271        4.2359220936
  H         6.0743353098        1.6849329517        3.6536078993
  C         5.4678513732        1.7156302441        5.7777110166
  O         6.0179245367        2.4886712178        6.6012425253
  O         5.0362883111        0.5185851731        6.0801240149
  C         3.9692287590        1.6151233236        3.7580522718
  H         3.8097329516        1.6449857681        2.6351907144
  H         3.9724579056        0.5363062172        4.0780605221
  C         2.7717841564        2.5094948779        4.3354124932
  H         3.2944595829        3.4568753713        4.2385524452
  C         1.6820780233        2.7499249308        3.2865408288
  O         1.9488390598        3.4149403495        2.2374757307
  O         0.4861017987        2.5978192168        3.5777170492
  C         2.3155744195        2.4230778954        5.8173655885
  H         2.2108178726        1.4310244546        6.2522897015
  H         3.0287662901        2.6629137659        6.6792137517
  H         1.2839268624        2.7030808553        6.0352986132
 Cu        19.9110286865        4.2535021452        6.9428488268
 Pb        13.3660846739        4.0176076063        6.3925150772
  O        20.8127969632        7.0202294877       10.6670698868
  H        21.0000732596        6.0573294825       10.6676216569
  H        20.8721458216        7.1801602165       11.6436375774
  O        18.8339803785        4.8794265184        8.8263372208
  H        19.4010655909        4.7147946610        9.5986821055
  H        19.1102724578        5.7599597213        8.4390027848
  O        14.8628672672        1.7854210755        7.5688028842
  H        15.0399200194        2.2273194088        8.4445154341
  H        14.9916119784        0.6684137849        7.4922695215
  O        12.0627469053        6.0904510876        8.1143941639
  H        12.8134867158        5.9517290289        8.6902529988
  H        12.1936406585        7.0260706278        7.6026769668
  O        19.6696308169        6.1856867711        7.0993019225
  H        20.4915336966        6.6374311036        7.4384500735
  H        19.5282330405        6.9563882240        6.3944433686
  O        21.0481158145        2.4264636048        6.8522284232
  H        22.0257181199        2.5158270423        6.6117807300
  H        20.8610274925        1.6121374067        7.3480339114
  O        18.1640944675        0.5195617403        5.1047036020
  H        18.4412045552       -0.5489722479        4.7580773423
  H        17.2227641760        0.5531763260        4.9020096290
  O        14.8182598281        5.8932696487        7.6857715673
  H        15.5751209532        5.9476440330        6.9465524692
  H        14.5577795195        6.9258687927        7.5679416586
  O        11.2661136441        1.7620202268        5.0231152145
  H        11.5305319972        0.6393756491        5.1475927972
  H        10.3903838723        1.7087502125        5.4983927042
  O        23.9446565855        4.9086475788        9.0583242036
  H        24.1553029134        4.7763322224        8.1205191687
  H        24.2818189961        5.7694250476        9.2914880224
  O         9.5325375465        4.6486337378        6.8391266947
  H         9.1157996988        3.7991008601        7.1440542717
  H         9.0290188961        4.8347986998        5.9728005848
  O        11.7530124713        7.9562720233        6.3534235752
  H        11.4161220246        8.7815523615        5.8017574341
  H        11.3744720121        7.1088703576        5.8044796074
  O        16.3942022171        6.1109274416        5.8035422822
  H        17.3271058454        5.8425418692        5.5695303112
  H        16.2919450207        7.0099459072        5.4615128956
  O        12.4690341191       -0.9292728992        7.6058356162
  H        11.5076759701       -0.7816915121        7.2946897341
  H        12.2526809114       -1.2053450420        8.4868800449
  O        19.3715239096        2.4671157469        9.0478911639
  H        19.1066912838        1.6006612652        9.2841832336
  H        19.7280087440        2.7575002769        9.9051580566
  O        20.5678833200        7.9033092717        5.2929577829
  H        21.0747346647        7.8328414799        4.3881122095
  H        20.1532289493        8.7529117252        5.0948627606
  O        14.0705408262        7.1785550215        3.3568476192
  H        14.7698602328        7.1582630044        2.6245857017
  H        13.2330308407        7.7035060589        3.2142495511
  O        12.0592520362        1.7326959468        8.9546387126
  H        12.2993343336        1.6614948210        9.8977657126
  H        11.1087461666        1.6086783707        8.9744881117
  O        14.1053019934        2.3429386572       10.0323796387
  H        14.4092939196        1.6339326774       10.5287632974
  H        14.5819795852        3.1732874751       10.3097789461
  O        16.1516077276        3.8356845828        9.2421761850
  H        16.9629654825        3.9493326518        8.7131224778
  H        15.7376658430        4.7145581982        9.2106591040
  O        14.3147747726        5.6314237398       10.2849297451
  H        14.5794276034        4.6926932512       10.5182792975
  H        14.7041543793        6.0063713391       11.1262921639
  O        21.5503071053        4.0226057986        9.5442055592
  H        22.3625755298        4.4728501941        9.0466314799
  H        22.0976893772        3.4349186618       10.1397852712
     166
 i =       75, time =       22.500, E =     -1043.0213354343
  C        27.7564345028        5.9203837650        6.4192983753
  O        28.1070452957        7.0329187480        7.0252507368
  O        28.3036738464        5.2324021993        5.4458300060
  C        26.2881241014        5.1857430473        6.6685442648
  H        26.4797705347        4.1452849092        6.2907781201
  H        25.9162124602        4.8812556347        7.6841819824
  C        25.2158877639        5.9873277244        5.7509508778
  H        24.2100033493        5.8609773045        6.2746708825
  H        25.3872377843        7.0404863960        5.8614284929
  C        25.2787496166        5.7055427149        4.1717540926
  H        26.1154893910        5.0058289568        4.0704237155
  C        25.1060942632        6.8188640415        3.2229623122
  O        24.5199117771        7.8090585905        3.6854900157
  O        25.4759807937        5.9841297328        1.7237803871
  C        24.2195431133        4.5540315902        3.8519804777
  H        24.2810714360        4.4565150212        2.7306469200
  H        24.4978807786        3.6026480825        4.2850495316
  C        22.7676022876        4.8461548220        4.2850010734
  H        22.7068558478        5.8515868767        4.2342082861
  C        22.5798043551        4.3907169207        5.9195241589
  O        21.7289730370        5.0158386472        6.6624171840
  O        23.3344176161        3.3434058218        6.1667587160
  C        21.7302425011        4.1621069426        3.3734530859
  H        22.2682902506        3.9467253307        2.3905267728
  H        21.5682755189        3.2082163691        3.8857914792
  C        20.4904853902        4.9028063747        3.2082069290
  H        20.3099913004        5.4257905157        4.2027530961
  C        20.8452253319        6.0404148857        2.2902662367
  O        21.2728181384        5.9052166612        1.1295620302
  O        20.4822207426        7.1281678255        2.8260007907
  C        19.1924513399        4.4763107596        2.7423062617
  H        19.3360702702        4.1977128510        1.6118343121
  H        18.4299927498        5.2948569764        2.7727021796
  C        18.5748667882        3.3874925579        3.5960395436
  H        19.0682658929        2.4055650044        3.4785633487
  C        18.6598491440        3.6166264402        5.0339395468
  O        18.5178921454        4.8703243159        5.2919741897
  O        18.7262146536        2.5432370013        5.8554036130
  C        17.0394553708        3.0868467010        3.2672876445
  H        16.9951532974        2.5023764826        2.3860968414
  H        16.7648208333        2.4426204876        4.1024033823
  C        16.1879290075        4.3278027304        3.2174909848
  H        16.8497098299        5.0790637513        3.7076176294
  C        15.9287588171        4.7246917593        1.8361550598
  O        16.2725289083        5.9153792459        1.6874205418
  O        15.3356660528        4.1552315654        0.8838180751
  C        14.8632296136        4.4917300928        4.0133788453
  H        15.2574124792        4.2893677798        5.0370072120
  H        14.6078379752        5.6473151981        3.9940526982
  C        14.2318034745        1.7368613743        3.9190190151
  O        14.2274588983        1.2645806838        2.8311736230
  O        14.5402953268        1.6429930830        5.0862368524
  C        13.8273979007        3.4195604277        3.5337846202
  H        13.9901663662        3.3401246143        2.5053186621
  C        12.3724629277        3.5183011725        3.7374146990
  H        11.9282026341        2.6146353046        3.2047024812
  H        11.9894587796        3.3830375891        4.8030648079
  C        11.6356104638        4.7001749214        3.3566860780
  H        11.8530228373        4.7534181780        2.2936511678
  C        11.9279838260        5.9063941684        4.2321327593
  O        12.1907123780        5.7712639186        5.4764339781
  O        11.6054163214        7.1028073723        3.8365375801
  C        10.1041045862        4.6621105853        3.4516202639
  H         9.7523640724        4.6494017575        4.4820553236
  H         9.8259144464        5.6186444564        2.9483668272
  C         9.5205950657        3.4708711091        2.7749275768
  H         9.9419439464        2.5425891141        3.2180489881
  C         9.9724623352        3.4454068569        1.2984389887
  O         9.8048355696        2.4335488745        0.6024412427
  O        10.4568594527        4.4904334294        0.6585310444
  C         8.0050673397        3.4378210279        2.7597090231
  H         7.6656724690        4.1319578698        1.9555394993
  H         7.5829786875        2.4672330964        2.6043737785
  C         7.2846157295        3.8888675419        4.0810866335
  H         7.5482617098        3.2962576429        4.9915565295
  C         7.4129754091        5.3697314763        4.2398883779
  O         7.0492188565        5.9196644054        3.1981406048
  O         7.6627056286        5.9403083252        5.3335474277
  C         5.7089373204        3.7260643619        3.9709721663
  H         5.4326994807        4.1136331844        2.9745631663
  H         5.3185476284        4.4775353995        4.6414075921
  C         5.3692599603        2.3205937310        4.2369572763
  H         6.0804464859        1.6884629270        3.6623558298
  C         5.4677077167        1.7194845975        5.7801018655
  O         6.0166867796        2.4908921905        6.5978465914
  O         5.0367520591        0.5181221154        6.0797113996
  C         3.9677427548        1.6143179515        3.7574148592
  H         3.8105531669        1.6468134045        2.6405073464
  H         3.9815302050        0.5312110187        4.0781013337
  C         2.7713019364        2.5088038145        4.3342042476
  H         3.2967445368        3.4559723293        4.2321154638
  C         1.6801550000        2.7514993103        3.2839604554
  O         1.9482346794        3.4148697179        2.2340005121
  O         0.4850478520        2.6055841507        3.5764280402
  C         2.3153037952        2.4286806004        5.8181206455
  H         2.2165484375        1.4457732356        6.2656777962
  H         3.0194374014        2.6727015543        6.6759392670
  H         1.2810710470        2.7015084276        6.0296661821
 Cu        19.9112100930        4.2539079600        6.9438886975
 Pb        13.3660458843        4.0171478917        6.3925446432
  O        20.8140814407        7.0276706377       10.6656136674
  H        20.9935328614        6.0633093610       10.6559502663
  H        20.8664523830        7.1743484520       11.6440513513
  O        18.8314117734        4.8756383012        8.8291934836
  H        19.4211687605        4.7111992744        9.5969759769
  H        19.1021302759        5.7593319146        8.4395685992
  O        14.8650703539        1.7714177135        7.5694949723
  H        15.0354181543        2.2139623271        8.4391926638
  H        14.9919260051        0.6565538879        7.4949243686
  O        12.0642422218        6.0958176478        8.1167879280
  H        12.8122278089        5.9527642644        8.6963365860
  H        12.1917548185        7.0240918871        7.6109378321
  O        19.6687368691        6.1800182473        7.1001558550
  H        20.4849603794        6.6354459319        7.4540775048
  H        19.5197262418        6.9597041809        6.3920868424
  O        21.0516793639        2.4290971790        6.8505164642
  H        22.0218365964        2.5161240748        6.5970900368
  H        20.8635642470        1.6214324080        7.3548285172
  O        18.1630013243        0.5152880749        5.1021478052
  H        18.4364573722       -0.5461626308        4.7556468870
  H        17.2133785368        0.5555947039        4.9083446165
  O        14.8185089382        5.8913868355        7.6851131631
  H        15.5755452180        5.9454139724        6.9502648143
  H        14.5540613050        6.9304325594        7.5707232853
  O        11.2651712286        1.7566845614        5.0229592258
  H        11.5301843997        0.6312329038        5.1592491922
  H        10.3877648624        1.7163306667        5.4994298814
  O        23.9481834611        4.9073175794        9.0604242097
  H        24.1456975200        4.7720232183        8.1052290608
  H        24.2845676762        5.7781823615        9.2952436290
  O         9.5291784823        4.6479840801        6.8403154627
  H         9.1245686449        3.8016353265        7.1572190444
  H         9.0415556418        4.8246001758        5.9753633756
  O        11.7516585679        7.9595511859        6.3585017205
  H        11.4149588006        8.7766137862        5.7879069699
  H        11.4013221870        7.1077020509        5.8221538918
  O        16.3948007231        6.1080374181        5.8023618515
  H        17.3279411316        5.8418830675        5.5641295824
  H        16.3064467147        7.0082537576        5.4568703661
  O        12.4710178188       -0.9337858177        7.6054452334
  H        11.5080843570       -0.7886033679        7.3066390086
  H        12.2497050260       -1.1952970176        8.4933824633
  O        19.3723173514        2.4667706296        9.0480203502
  H        19.0982957721        1.5956797899        9.2845876075
  H        19.7420327190        2.7506377676        9.9051917961
  O        20.5683950175        7.9056302909        5.2938686098
  H        21.0645431175        7.8454201090        4.3851421488
  H        20.1541437580        8.7625348631        5.1138597093
  O        14.0737491317        7.1801475851        3.3559089946
  H        14.7703681668        7.1514843835        2.6257502986
  H        13.2393751143        7.7054260323        3.2149450543
  O        12.0528657525        1.7338855418        8.9526651611
  H        12.2946410792        1.6558495676        9.9031995316
  H        11.1018774641        1.6089883454        8.9618014894
  O        14.1056095127        2.3441579453       10.0392691980
  H        14.4102143709        1.6310447887       10.5287425895
  H        14.5917923302        3.1691185377       10.3177928876
  O        16.1541247384        3.8360221509        9.2422063561
  H        16.9628284771        3.9470855705        8.7072096481
  H        15.7356875652        4.7058415604        9.2143307300
  O        14.3145296092        5.6345758027       10.2888143826
  H        14.5885719805        4.6871808392       10.5045745418
  H        14.7015122900        5.9947175886       11.1350531455
  O        21.5497198417        4.0220275540        9.5447626854
  H        22.3609170940        4.4622647564        9.0382166611
  H        22.0940424854        3.4390306395       10.1414534593
     166
 i =       76, time =       22.800, E =     -1043.0448188120
  C        27.7579311474        5.9194590885        6.4175771598
  O        28.1056128056        7.0339096604        7.0211925703
  O        28.3056298354        5.2313945517        5.4463753661
  C        26.2859197561        5.1841541674        6.6697850808
  H        26.4832112101        4.1405186525        6.2925732754
  H        25.9262415947        4.8794984556        7.6866213426
  C        25.2148157097        5.9839160844        5.7526671614
  H        24.2176470412        5.8624803174        6.2681656591
  H        25.3808833817        7.0410478875        5.8700870522
  C        25.2823152957        5.7092417567        4.1710567438
  H        26.1176094345        5.0193896862        4.0634717917
  C        25.1059300691        6.8236294548        3.2232963307
  O        24.5216553074        7.8072126615        3.6833529903
  O        25.4756269618        5.9780378054        1.7254484935
  C        24.2224299203        4.5552471209        3.8506335313
  H        24.2851045653        4.4499583815        2.7392243875
  H        24.5057161520        3.6088625985        4.2816787401
  C        22.7661629375        4.8444990017        4.2847027784
  H        22.7062265679        5.8538424869        4.2374897016
  C        22.5829995911        4.3893150539        5.9256941238
  O        21.7334251624        5.0138590178        6.6603681760
  O        23.3325422915        3.3478726831        6.1648318718
  C        21.7347759587        4.1620159482        3.3750791925
  H        22.2627565461        3.9464609247        2.3847047257
  H        21.5690506618        3.1999443153        3.8910242343
  C        20.4904106051        4.9007792221        3.2092129269
  H        20.3072295949        5.4222899953        4.2056444636
  C        20.8472955152        6.0356360421        2.2864722718
  O        21.2738848798        5.9040107463        1.1319331489
  O        20.4795450342        7.1220761449        2.8271336136
  C        19.1892504661        4.4780161791        2.7413321572
  H        19.3371520819        4.2043799826        1.6129948646
  H        18.4323677453        5.3019971194        2.7781151463
  C        18.5751825068        3.3867451080        3.5990814738
  H        19.0703957338        2.4092787585        3.4695192373
  C        18.6601299871        3.6125312921        5.0341965301
  O        18.5126070394        4.8677082513        5.2901933487
  O        18.7230819572        2.5367695357        5.8513021283
  C        17.0413266269        3.0867189398        3.2681080352
  H        16.9926090458        2.5090657293        2.3882826393
  H        16.7725819261        2.4446868257        4.0943088251
  C        16.1886029388        4.3276207874        3.2168662486
  H        16.8430056823        5.0717812721        3.6991895256
  C        15.9272407272        4.7199490997        1.8326625036
  O        16.2725383632        5.9128966092        1.6851904898
  O        15.3356743688        4.1531771572        0.8810205970
  C        14.8623217830        4.4944479609        4.0148257390
  H        15.2648100230        4.2999597207        5.0427476916
  H        14.6039021982        5.6497796353        3.9961346307
  C        14.2317318979        1.7337181180        3.9196283951
  O        14.2296376387        1.2728018428        2.8277503852
  O        14.5381545298        1.6494166832        5.0866951844
  C        13.8276525740        3.4203744749        3.5318341287
  H        13.9911401207        3.3351551244        2.5113578483
  C        12.3712970465        3.5175018002        3.7376769752
  H        11.9226317304        2.6084102532        3.2041181242
  H        11.9943167040        3.3866531153        4.8028363454
  C        11.6330956730        4.6958903172        3.3562351947
  H        11.8501610371        4.7551831767        2.2972690925
  C        11.9280563842        5.9073526561        4.2266357540
  O        12.1938746542        5.7752757642        5.4759802996
  O        11.6052897947        7.1055965245        3.8348555928
  C        10.1032052891        4.6592872616        3.4500943780
  H         9.7519469531        4.6475931620        4.4791337562
  H         9.8257841842        5.6235541690        2.9508442324
  C         9.5188901523        3.4727277126        2.7772835765
  H         9.9495745139        2.5480285595        3.2121488861
  C         9.9739613355        3.4505516140        1.2963355955
  O         9.8061031759        2.4348748202        0.6030417270
  O        10.4584317183        4.4951420161        0.6580486790
  C         8.0065705507        3.4403586410        2.7613588352
  H         7.6643386218        4.1368175523        1.9608439194
  H         7.5894173732        2.4625320200        2.6000593350
  C         7.2831921862        3.8870546201        4.0799971986
  H         7.5486075214        3.3033443281        4.9966701732
  C         7.4138331930        5.3722313995        4.2402409986
  O         7.0488507918        5.9167533489        3.1965303927
  O         7.6636085022        5.9360866820        5.3300289708
  C         5.7077702752        3.7255130820        3.9727482598
  H         5.4391342020        4.1099201417        2.9756392817
  H         5.3216651505        4.4887931818        4.6407134046
  C         5.3690447457        2.3224275305        4.2382405213
  H         6.0852315664        1.6934680325        3.6715345829
  C         5.4682552895        1.7237225230        5.7819792135
  O         6.0160845305        2.4927884785        6.5951109445
  O         5.0365612364        0.5177243850        6.0790990401
  C         3.9672225692        1.6142000554        3.7569033943
  H         3.8090329887        1.6479147802        2.6451966996
  H         3.9882421112        0.5244592980        4.0779140050
  C         2.7707163217        2.5082481783        4.3335793583
  H         3.2978587721        3.4556942421        4.2263205986
  C         1.6781541576        2.7526323048        3.2810208437
  O         1.9485995447        3.4152600041        2.2303380135
  O         0.4833271603        2.6130328472        3.5758081064
  C         2.3149184536        2.4350001652        5.8189250901
  H         2.2244235469        1.4630643254        6.2799358329
  H         3.0086384277        2.6842766593        6.6713026666
  H         1.2757569070        2.6999015403        6.0226176863
 Cu        19.9111452620        4.2539609701        6.9444561274
 Pb        13.3660943245        4.0167325781        6.3926153463
  O        20.8150984082        7.0352908347       10.6637477394
  H        20.9873426205        6.0691099190       10.6450106267
  H        20.8602729596        7.1682699427       11.6424166786
  O        18.8288383157        4.8717034844        8.8314230742
  H        19.4415157336        4.7051363725        9.5963646947
  H        19.0915776845        5.7600180076        8.4413953364
  O        14.8671764625        1.7563248939        7.5702563923
  H        15.0309519774        2.2034558967        8.4335907302
  H        14.9911765162        0.6430747708        7.4982821994
  O        12.0662011387        6.1014687973        8.1189011090
  H        12.8106291870        5.9554360111        8.7040898324
  H        12.1903557322        7.0238625290        7.6177523857
  O        19.6676783438        6.1739731881        7.1013396451
  H        20.4784188163        6.6340532259        7.4688944004
  H        19.5139543568        6.9619763150        6.3886719403
  O        21.0550935639        2.4323623313        6.8483104067
  H        22.0175181660        2.5156374588        6.5844943009
  H        20.8676773600        1.6318344563        7.3606307917
  O        18.1619069493        0.5110461983        5.1001633450
  H        18.4299441448       -0.5418219369        4.7523452145
  H        17.2032286715        0.5558541958        4.9142000083
  O        14.8192776063        5.8904165762        7.6847686311
  H        15.5761396487        5.9454815779        6.9540730209
  H        14.5499723328        6.9328984168        7.5764028189
  O        11.2634037925        1.7504884430        5.0230151032
  H        11.5287880098        0.6254302051        5.1697743718
  H        10.3833174858        1.7233005035        5.5019231666
  O        23.9513791559        4.9068782858        9.0626796915
  H        24.1380372721        4.7669664874        8.0910668332
  H        24.2875200751        5.7883525752        9.2960094761
  O         9.5255171003        4.6469734007        6.8408984799
  H         9.1326976890        3.8049574279        7.1683982007
  H         9.0539645033        4.8157452903        5.9781916773
  O        11.7499303692        7.9622589277        6.3622694479
  H        11.4145074741        8.7716839429        5.7758112386
  H        11.4298019079        7.1097508671        5.8410340317
  O        16.3954189154        6.1050765796        5.8015131482
  H        17.3298690336        5.8410277771        5.5605657928
  H        16.3229132337        7.0087726730        5.4535108078
  O        12.4727177722       -0.9374937081        7.6046548572
  H        11.5101707207       -0.7961732116        7.3161214066
  H        12.2483649066       -1.1844544734        8.5008575948
  O        19.3725018706        2.4666491893        9.0480262453
  H        19.0880116737        1.5928727271        9.2847519478
  H        19.7564347321        2.7431948696        9.9035131683
  O        20.5692162292        7.9086037436        5.2948604131
  H        21.0535665172        7.8548982656        4.3821938710
  H        20.1554133606        8.7753883410        5.1341714737
  O        14.0765595894        7.1814578292        3.3548754863
  H        14.7670037727        7.1446271592        2.6287242854
  H        13.2441135901        7.7083299596        3.2151219398
  O        12.0463632628        1.7346960171        8.9511742572
  H        12.2910462521        1.6529542127        9.9102517640
  H        11.0938518281        1.6116888929        8.9498898266
  O        14.1055445995        2.3454074969       10.0466204838
  H        14.4110915394        1.6278307396       10.5314832974
  H        14.6021823780        3.1633989939       10.3261303064
  O        16.1570075575        3.8358555244        9.2423764426
  H        16.9629644517        3.9450742747        8.7024687281
  H        15.7351656394        4.6966746941        9.2169065689
  O        14.3143725291        5.6379158999       10.2930559038
  H        14.5987735363        4.6847022674       10.4903193763
  H        14.7019327697        5.9817732736       11.1463068827
  O        21.5493193093        4.0217530891        9.5453095859
  H        22.3567721454        4.4523625014        9.0308819551
  H        22.0906111816        3.4444234215       10.1446034587
     166
 i =       77, time =       23.100, E =     -1043.0662969662
  C        27.7588541697        5.9183108359        6.4157454574
  O        28.1043523548        7.0349035072        7.0165026011
  O        28.3072416534        5.2309305751        5.4468332279
  C        26.2829511141        5.1832349625        6.6712503459
  H        26.4875435756        4.1368015808        6.2925516989
  H        25.9375460669        4.8814111326        7.6892398815
  C        25.2136134733        5.9802015824        5.7545649475
  H        24.2256659245        5.8642328968        6.2621401979
  H        25.3768672344        7.0433507809        5.8812301561
  C        25.2858030577        5.7115785449        4.1703304292
  H        26.1203235067        5.0329614728        4.0561323143
  C        25.1062498953        6.8277747780        3.2234486653
  O        24.5235147339        7.8050206841        3.6815945493
  O        25.4756116719        5.9721352935        1.7268967914
  C        24.2251025758        4.5571729630        3.8487698492
  H        24.2894150279        4.4441086526        2.7474634967
  H        24.5161112035        3.6145719527        4.2789408742
  C        22.7648215256        4.8430310109        4.2844398507
  H        22.7052190429        5.8571884073        4.2404682951
  C        22.5864396655        4.3885464409        5.9314233935
  O        21.7380066238        5.0120503007        6.6584387896
  O        23.3313500635        3.3522415013        6.1633405376
  C        21.7394951267        4.1611226152        3.3761850943
  H        22.2555810321        3.9470058879        2.3806712440
  H        21.5712101009        3.1929839851        3.8965914607
  C        20.4907875243        4.8990131562        3.2104417454
  H        20.3031908868        5.4157205785        4.2058076778
  C        20.8490893970        6.0305914258        2.2829886164
  O        21.2751271703        5.9025990112        1.1338015240
  O        20.4772724053        7.1159886395        2.8277367663
  C        19.1861570338        4.4803268777        2.7401826270
  H        19.3397472396        4.2129288726        1.6148532710
  H        18.4342494509        5.3084016159        2.7818090767
  C        18.5754193319        3.3862958417        3.6014279545
  H        19.0706950589        2.4120009989        3.4622937539
  C        18.6609612658        3.6081101923        5.0347149715
  O        18.5071437708        4.8647451080        5.2886860187
  O        18.7198963486        2.5312644294        5.8476128764
  C        17.0430321623        3.0864181443        3.2687096674
  H        16.9892625444        2.5124162832        2.3890615333
  H        16.7829094390        2.4470579861        4.0860222128
  C        16.1894122684        4.3274342040        3.2163436631
  H        16.8383237062        5.0637842276        3.6898609614
  C        15.9253311275        4.7154876274        1.8291012150
  O        16.2735866358        5.9111776656        1.6831253287
  O        15.3359279902        4.1508257408        0.8784691990
  C        14.8612052063        4.4967401393        4.0155045900
  H        15.2708960976        4.3100605590        5.0494183383
  H        14.6000800992        5.6494985463        3.9968408015
  C        14.2311712994        1.7309404457        3.9198781244
  O        14.2317802277        1.2817347559        2.8244044745
  O        14.5358911635        1.6558525948        5.0866552937
  C        13.8288924396        3.4209762765        3.5306687825
  H        13.9912863367        3.3277171609        2.5181553374
  C        12.3707369380        3.5165034980        3.7379149139
  H        11.9177050499        2.6040658780        3.2050799565
  H        11.9993694966        3.3903013397        4.8014871514
  C        11.6316188844        4.6913669567        3.3554640817
  H        11.8475406650        4.7579061179        2.3004891774
  C        11.9280389377        5.9085081945        4.2216988327
  O        12.1966356201        5.7794831470        5.4756247718
  O        11.6044876557        7.1083566401        3.8334557319
  C        10.1024877070        4.6563284090        3.4484653086
  H         9.7520663164        4.6456740386        4.4755134190
  H         9.8266314896        5.6254889583        2.9538354919
  C         9.5175890735        3.4742278075        2.7794534454
  H         9.9556972946        2.5531622266        3.2039360423
  C         9.9750154786        3.4560094865        1.2940685750
  O         9.8073189635        2.4365527857        0.6030183112
  O        10.4598420351        4.4995065970        0.6581382872
  C         8.0076198444        3.4434772151        2.7637632346
  H         7.6581394400        4.1440207833        1.9705015696
  H         7.5951060345        2.4582265885        2.5936145517
  C         7.2815878403        3.8850243322        4.0789611272
  H         7.5511548095        3.3114036316        5.0039137802
  C         7.4140011325        5.3744689210        4.2405798195
  O         7.0484495092        5.9131050702        3.1948369065
  O         7.6643121889        5.9322564775        5.3270910822
  C         5.7069171839        3.7261870709        3.9744012079
  H         5.4445234648        4.1055922311        2.9778374131
  H         5.3245094213        4.5008200144        4.6409290411
  C         5.3695817727        2.3236817095        4.2392909115
  H         6.0891239997        1.7004982219        3.6811028344
  C         5.4690188697        1.7280158317        5.7841660093
  O         6.0159001717        2.4945754981        6.5927810969
  O         5.0367884609        0.5168832029        6.0788014263
  C         3.9667286299        1.6144622259        3.7568868717
  H         3.8102823159        1.6510461865        2.6498271978
  H         3.9925419894        0.5174447793        4.0783636586
  C         2.7699378362        2.5077800625        4.3328560718
  H         3.3003913045        3.4571576123        4.2188417113
  C         1.6761756065        2.7536709128        3.2787044826
  O         1.9488181557        3.4148758141        2.2264535567
  O         0.4816457877        2.6201286114        3.5755052738
  C         2.3146018631        2.4412771954        5.8198961110
  H         2.2327636565        1.4819694912        6.2914613887
  H         2.9973451779        2.6941518475        6.6661637727
  H         1.2726225678        2.6993267428        6.0109673437
 Cu        19.9113595847        4.2540002719        6.9448808398
 Pb        13.3658233228        4.0163749965        6.3925125188
  O        20.8160489075        7.0431026487       10.6613932231
  H        20.9827052503        6.0751203650       10.6313277483
  H        20.8535424711        7.1612997869       11.6378417633
  O        18.8265940024        4.8680160377        8.8340518908
  H        19.4583005978        4.6975108009        9.5956811394
  H        19.0815555575        5.7609827914        8.4433711486
  O        14.8695870757        1.7405310519        7.5709348102
  H        15.0229411228        2.1891851862        8.4287422840
  H        14.9906114790        0.6275149775        7.5022007884
  O        12.0683272777        6.1072740329        8.1203358489
  H        12.8083100029        5.9579577459        8.7139236924
  H        12.1883937541        7.0277770690        7.6270438592
  O        19.6665926830        6.1679554523        7.1016758242
  H        20.4724803367        6.6326188747        7.4852812129
  H        19.5073514920        6.9642531767        6.3866153287
  O        21.0591921378        2.4354092472        6.8463262603
  H        22.0122609558        2.5150958031        6.5733386482
  H        20.8733218952        1.6442511692        7.3682851070
  O        18.1614918008        0.5066972177        5.0976210652
  H        18.4224658142       -0.5377834849        4.7482038040
  H        17.1914912876        0.5530545178        4.9205548070
  O        14.8198802085        5.8897499935        7.6848119775
  H        15.5770951829        5.9438521530        6.9586121741
  H        14.5464824399        6.9349788391        7.5835236230
  O        11.2616949568        1.7440507066        5.0236304323
  H        11.5260242312        0.6161211014        5.1788237020
  H        10.3791946577        1.7318245736        5.5021029270
  O        23.9541464861        4.9063504071        9.0646832934
  H        24.1324139841        4.7635636078        8.0756771271
  H        24.2891402273        5.7999036560        9.2954930129
  O         9.5215376583        4.6458113418        6.8415348655
  H         9.1420093199        3.8101473266        7.1772198996
  H         9.0675833155        4.8070503516        5.9830951564
  O        11.7480658020        7.9644961431        6.3657299811
  H        11.4161548005        8.7689050441        5.7637472312
  H        11.4585085717        7.1127389941        5.8602864889
  O        16.3964390057        6.1019652186        5.8009820223
  H        17.3281000772        5.8411621014        5.5586067310
  H        16.3381339800        7.0107622181        5.4469926030
  O        12.4736640333       -0.9416374886        7.6041550120
  H        11.5133419007       -0.8054744426        7.3241891699
  H        12.2469008880       -1.1761994087        8.5078797400
  O        19.3726764994        2.4662278253        9.0479004785
  H        19.0774267595        1.5888636925        9.2861562182
  H        19.7699443594        2.7361199356        9.9017096790
  O        20.5701361890        7.9113935751        5.2959042548
  H        21.0409062589        7.8630325073        4.3823226499
  H        20.1573005544        8.7892632447        5.1539170943
  O        14.0791542113        7.1828221392        3.3536660154
  H        14.7634997766        7.1379073945        2.6300456151
  H        13.2498884959        7.7162632684        3.2163108093
  O        12.0396536987        1.7353114783        8.9498408220
  H        12.2852318628        1.6510476916        9.9174331367
  H        11.0897975086        1.6180144030        8.9386355887
  O        14.1054942519        2.3471498898       10.0537756747
  H        14.4150416362        1.6242439715       10.5359188972
  H        14.6129202750        3.1557569595       10.3335381715
  O        16.1602013352        3.8352537262        9.2421094333
  H        16.9618838578        3.9422514672        8.6979644537
  H        15.7351941896        4.6888869073        9.2187066936
  O        14.3141366008        5.6413588193       10.2974868618
  H        14.6077193946        4.6839197100       10.4783008436
  H        14.6991881556        5.9704363938       11.1568746772
  O        21.5482097048        4.0214703769        9.5459497017
  H        22.3509763714        4.4432260185        9.0251778013
  H        22.0890930715        3.4491495428       10.1459022824
     166
 i =       78, time =       23.400, E =     -1043.0864180547
  C        27.7592792497        5.9172087611        6.4141453932
  O        28.1025933464        7.0357705729        7.0120934766
  O        28.3088623001        5.2300061027        5.4472764622
  C        26.2795024183        5.1823502358        6.6722539629
  H        26.4917119178        4.1344276034        6.2906264574
  H        25.9502260044        4.8835968219        7.6913420932
  C        25.2127211908        5.9757885288        5.7567992929
  H        24.2364262007        5.8661736657        6.2550125256
  H        25.3761936261        7.0458942408        5.8935561005
  C        25.2884009625        5.7143461933        4.1699847849
  H        26.1252293672        5.0463798726        4.0519507462
  C        25.1053505046        6.8314239778        3.2231894562
  O        24.5253114902        7.8039739441        3.6805918416
  O        25.4753563724        5.9663450947        1.7280205517
  C        24.2278339807        4.5592170225        3.8465573668
  H        24.2925426337        4.4395990661        2.7565051696
  H        24.5282438442        3.6213266973        4.2787753058
  C        22.7638829023        4.8419938900        4.2840723938
  H        22.7028938312        5.8642350378        4.2418321286
  C        22.5903047117        4.3879612999        5.9368362853
  O        21.7424076969        5.0101724097        6.6567697760
  O        23.3300317684        3.3563330220        6.1622080509
  C        21.7439946113        4.1589276317        3.3773851312
  H        22.2507719823        3.9496875965        2.3786704684
  H        21.5734286155        3.1845188891        3.9010425775
  C        20.4906613414        4.8973702988        3.2114846185
  H        20.3037890155        5.4084075521        4.2024901711
  C        20.8508334972        6.0260184550        2.2800380324
  O        21.2763816319        5.9009780766        1.1362810663
  O        20.4750933378        7.1095778536        2.8278956809
  C        19.1821581189        4.4824544107        2.7387316043
  H        19.3431981618        4.2203934584        1.6175728702
  H        18.4371339393        5.3113928087        2.7859581388
  C        18.5756357864        3.3854286062        3.6035891193
  H        19.0705566063        2.4142970469        3.4538959473
  C        18.6614581812        3.6031848133        5.0353998198
  O        18.5024540733        4.8611561902        5.2869872296
  O        18.7167690023        2.5258616821        5.8439615537
  C        17.0454841139        3.0869546568        3.2689929925
  H        16.9858746349        2.5145154632        2.3886326421
  H        16.7914578984        2.4480961269        4.0767772852
  C        16.1898823892        4.3276514814        3.2160904899
  H        16.8317427896        5.0570720496        3.6787760319
  C        15.9229961178        4.7111155710        1.8253479230
  O        16.2752103157        5.9094121997        1.6811726805
  O        15.3361433547        4.1485419904        0.8758963637
  C        14.8600663616        4.4985355854        4.0160142578
  H        15.2771720295        4.3248755784        5.0576087695
  H        14.5951383529        5.6463083897        3.9969619791
  C        14.2308227768        1.7292661248        3.9199032820
  O        14.2335266778        1.2913773356        2.8208870132
  O        14.5333570589        1.6629649039        5.0872000943
  C        13.8300469086        3.4212046609        3.5294617947
  H        13.9922971111        3.3170959181        2.5228792118
  C        12.3704481332        3.5155214380        3.7386464064
  H        11.9156956237        2.6017645362        3.2081788646
  H        12.0030377160        3.3950003737        4.8006635915
  C        11.6297524084        4.6872594071        3.3541951384
  H        11.8418883375        4.7586874230        2.3013231530
  C        11.9275456014        5.9098608811        4.2169322787
  O        12.1996054042        5.7833044372        5.4751814854
  O        11.6042340417        7.1107589801        3.8319524110
  C        10.1018153564        4.6526118281        3.4471077325
  H         9.7526407210        4.6426615173        4.4702812147
  H         9.8270032234        5.6267498231        2.9550543184
  C         9.5165847813        3.4749008283        2.7813538251
  H         9.9614339663        2.5590189788        3.1969271856
  C         9.9753269964        3.4617624543        1.2912423098
  O         9.8079023464        2.4382529026        0.6031742176
  O        10.4610246237        4.5040145203        0.6583238147
  C         8.0087584465        3.4469373954        2.7664161950
  H         7.6545210792        4.1528078149        1.9770138417
  H         7.6012335512        2.4543993138        2.5898105123
  C         7.2803036738        3.8828073595        4.0785176945
  H         7.5525982296        3.3207153795        5.0111778152
  C         7.4137200179        5.3766158150        4.2402151324
  O         7.0480253686        5.9097598198        3.1931205348
  O         7.6649990231        5.9288248240        5.3246111827
  C         5.7062679283        3.7260506005        3.9750003606
  H         5.4452908729        4.1023548974        2.9801066152
  H         5.3276932663        4.5113562837        4.6407313745
  C         5.3692635070        2.3243894561        4.2402228173
  H         6.0920864504        1.7081812058        3.6890185634
  C         5.4705341545        1.7308968465        5.7864658537
  O         6.0147409437        2.4960625108        6.5907582099
  O         5.0374915058        0.5162050492        6.0784362058
  C         3.9659303707        1.6154463104        3.7570444990
  H         3.8139127035        1.6516037454        2.6507686983
  H         4.0004606127        0.5100867008        4.0782435536
  C         2.7692014121        2.5065353144        4.3316358849
  H         3.3014001665        3.4564312508        4.2117224559
  C         1.6748076154        2.7541795804        3.2762176156
  O         1.9488241927        3.4149884546        2.2228967504
  O         0.4801707069        2.6270245470        3.5756190484
  C         2.3146724408        2.4472773025        5.8218616909
  H         2.2412771801        1.4978064601        6.2993047975
  H         2.9852169255        2.7033443483        6.6605598246
  H         1.2722868891        2.7012022835        5.9979207086
 Cu        19.9118479664        4.2542027651        6.9453784114
 Pb        13.3657520866        4.0161039455        6.3923702253
  O        20.8181652412        7.0513461547       10.6596231298
  H        20.9787378567        6.0807580820       10.6192671216
  H        20.8449645606        7.1534791265       11.6318044084
  O        18.8243547669        4.8650227986        8.8367333414
  H        19.4734489157        4.6930352783        9.5936023688
  H        19.0723633827        5.7596326695        8.4448213138
  O        14.8717158806        1.7243019548        7.5714487915
  H        15.0149822046        2.1753222577        8.4249154547
  H        14.9896818506        0.6149906271        7.5090356767
  O        12.0703567610        6.1124472816        8.1218521601
  H        12.8070293412        5.9594336986        8.7235119335
  H        12.1866302883        7.0313382821        7.6383655278
  O        19.6648423760        6.1610157178        7.1018206506
  H        20.4654469312        6.6291415812        7.5009544262
  H        19.5027440374        6.9658527383        6.3842588004
  O        21.0627231479        2.4387628078        6.8445355532
  H        22.0044081360        2.5140870696        6.5623717120
  H        20.8771186544        1.6554297948        7.3772511399
  O        18.1610339305        0.5028300247        5.0951131578
  H        18.4168081186       -0.5345406512        4.7456041891
  H        17.1813865681        0.5482705276        4.9256021454
  O        14.8200197397        5.8892990416        7.6844658267
  H        15.5767378110        5.9438865238        6.9631981937
  H        14.5417871489        6.9371285576        7.5880465041
  O        11.2594632911        1.7371019849        5.0243210292
  H        11.5208673572        0.6072111944        5.1861075734
  H        10.3757493601        1.7397708470        5.5034191812
  O        23.9568407503        4.9055990814        9.0663223525
  H        24.1303065396        4.7593668539        8.0607506415
  H        24.2929075578        5.8133098951        9.2951581472
  O         9.5171535227        4.6448072854        6.8416054909
  H         9.1525403092        3.8155992285        7.1870906754
  H         9.0798476977        4.7977346025        5.9896254691
  O        11.7463346692        7.9660277245        6.3693652191
  H        11.4201646543        8.7651604401        5.7529576277
  H        11.4858573033        7.1140964154        5.8786682897
  O        16.3978481856        6.0983373970        5.8006674083
  H        17.3240694344        5.8428484277        5.5589034159
  H        16.3521013091        7.0168702128        5.4410819463
  O        12.4752935455       -0.9448197638        7.6040672392
  H        11.5152982884       -0.8139792257        7.3301291377
  H        12.2428602817       -1.1656450245        8.5167267886
  O        19.3727828329        2.4657997607        9.0484946176
  H        19.0657684872        1.5858941633        9.2871817332
  H        19.7831876707        2.7290728459        9.9002946461
  O        20.5707046433        7.9132109864        5.2969090735
  H        21.0276406026        7.8716565979        4.3834526913
  H        20.1563508556        8.8017858714        5.1730376295
  O        14.0823005887        7.1836002727        3.3531701078
  H        14.7565575006        7.1303733175        2.6320757165
  H        13.2553869781        7.7264592141        3.2169758497
  O        12.0332621961        1.7357512882        8.9491625503
  H        12.2783979835        1.6514713664        9.9237480089
  H        11.0858646985        1.6256031270        8.9292865503
  O        14.1056476918        2.3502461972       10.0603993154
  H        14.4188335740        1.6207425812       10.5406882425
  H        14.6227541704        3.1465069306       10.3410304150
  O        16.1638228401        3.8351430328        9.2420805599
  H        16.9620817688        3.9381090591        8.6914937874
  H        15.7329895648        4.6806107069        9.2205571857
  O        14.3135623763        5.6447958646       10.3024596911
  H        14.6184715557        4.6829181346       10.4686713690
  H        14.6965278287        5.9565270454       11.1695581760
  O        21.5480113355        4.0206373782        9.5470146240
  H        22.3458276063        4.4346478178        9.0160702812
  H        22.0873522942        3.4549337360       10.1477042481
     166
 i =       79, time =       23.700, E =     -1043.1032880537
  C        27.7601077911        5.9160167965        6.4118236478
  O        28.1006554826        7.0364016011        7.0075113500
  O        28.3102228414        5.2293908050        5.4477943736
  C        26.2763872505        5.1811844128        6.6738356739
  H        26.4942461412        4.1349900196        6.2872347611
  H        25.9609983028        4.8870438690        7.6933614952
  C        25.2122121508        5.9721599903        5.7587564577
  H        24.2491364721        5.8655290880        6.2468837174
  H        25.3750774457        7.0466601281        5.9052334579
  C        25.2910735405        5.7167922600        4.1691985286
  H        26.1293934412        5.0599713371        4.0490379802
  C        25.1039240373        6.8357036466        3.2229884223
  O        24.5268001386        7.8033423657        3.6795189912
  O        25.4747319428        5.9604037283        1.7298391455
  C        24.2309320361        4.5609381125        3.8443484764
  H        24.2948380509        4.4361968613        2.7651386822
  H        24.5414884820        3.6254493334        4.2789368962
  C        22.7624742762        4.8406030559        4.2837563840
  H        22.7011214422        5.8746932367        4.2402196466
  C        22.5932947462        4.3869964222        5.9418453462
  O        21.7462018304        5.0073766402        6.6549454730
  O        23.3290742663        3.3610587265        6.1611403561
  C        21.7485555343        4.1568094360        3.3787767934
  H        22.2469212743        3.9513470316        2.3746987616
  H        21.5759390038        3.1756789064        3.9045777105
  C        20.4911649224        4.8957120695        3.2128109951
  H        20.3040126792        5.4035836265        4.1999340867
  C        20.8532305324        6.0219125720        2.2775771434
  O        21.2771193844        5.8995916270        1.1385662079
  O        20.4725813033        7.1032076166        2.8278221555
  C        19.1786880484        4.4847712412        2.7371469582
  H        19.3461538441        4.2270146029        1.6241529209
  H        18.4411301337        5.3136219926        2.7892034072
  C        18.5763527057        3.3844960950        3.6049662815
  H        19.0705992355        2.4175239981        3.4445534077
  C        18.6610535311        3.5979847072        5.0365522994
  O        18.4982513366        4.8572243572        5.2854648563
  O        18.7134143288        2.5207974946        5.8405778515
  C        17.0476904494        3.0870233458        3.2693540324
  H        16.9816710018        2.5170134355        2.3892429984
  H        16.8013926276        2.4473851595        4.0703460913
  C        16.1903638818        4.3275206456        3.2159456893
  H        16.8245686620        5.0497328869        3.6695283161
  C        15.9205944660        4.7059658103        1.8216186290
  O        16.2776309057        5.9078339560        1.6792089432
  O        15.3365131784        4.1461008827        0.8737263999
  C        14.8595457386        4.5006900295        4.0166596160
  H        15.2818956831        4.3361285650        5.0675661953
  H        14.5920090087        5.6429478769        3.9995880546
  C        14.2304944068        1.7283075421        3.9197224336
  O        14.2351700221        1.3013764823        2.8170210592
  O        14.5311213816        1.6699927918        5.0877199539
  C        13.8313604305        3.4215183638        3.5290563427
  H        13.9935636866        3.3084160762        2.5246621028
  C        12.3701072687        3.5139222057        3.7389184476
  H        11.9159935455        2.5964719560        3.2101928116
  H        12.0031740232        3.4006989991        4.8008252914
  C        11.6283825405        4.6832385229        3.3532648881
  H        11.8346281603        4.7578543731        2.3005951822
  C        11.9267242972        5.9113804217        4.2114709419
  O        12.2021887954        5.7877968763        5.4746237332
  O        11.6036664922        7.1121532887        3.8304836448
  C        10.1012643672        4.6487911029        3.4466929702
  H         9.7530540155        4.6385342819        4.4653908226
  H         9.8250462440        5.6281194559        2.9580838984
  C         9.5165280799        3.4750931085        2.7828407840
  H         9.9666056752        2.5649477603        3.1898309081
  C         9.9756544622        3.4673684462        1.2889900299
  O         9.8091289528        2.4400967277        0.6029585469
  O        10.4619762915        4.5083938677        0.6592868566
  C         8.0100575714        3.4501742437        2.7688166351
  H         7.6515885154        4.1615563209        1.9835311833
  H         7.6083099206        2.4501159013        2.5842171766
  C         7.2794231100        3.8807158169        4.0781156087
  H         7.5527252604        3.3295017361        5.0151134923
  C         7.4140164992        5.3789585610        4.2402844951
  O         7.0481115580        5.9069098829        3.1912817005
  O         7.6657564835        5.9250094509        5.3224293487
  C         5.7054940352        3.7266826182        3.9763567120
  H         5.4462898312        4.1003783685        2.9816618018
  H         5.3305885971        4.5183911980        4.6383444317
  C         5.3688681007        2.3253542712        4.2414340909
  H         6.0945368900        1.7147997008        3.6964128586
  C         5.4715037275        1.7334805064        5.7889684564
  O         6.0133921596        2.4981571942        6.5888882190
  O         5.0380809717        0.5158378791        6.0781984677
  C         3.9656950847        1.6166512305        3.7570638496
  H         3.8157323786        1.6521476770        2.6515837561
  H         4.0121808045        0.5023643192        4.0777380720
  C         2.7680256019        2.5045901086        4.3301581008
  H         3.3000738942        3.4584007418        4.2059769954
  C         1.6733319219        2.7544182493        3.2740868739
  O         1.9489259079        3.4153608830        2.2188122151
  O         0.4791336624        2.6337460747        3.5765189538
  C         2.3142465590        2.4528587398        5.8235248869
  H         2.2491365931        1.5142629064        6.3040259507
  H         2.9734028918        2.7148103202        6.6549158064
  H         1.2733769683        2.7048020185        5.9852159836
 Cu        19.9123706572        4.2545878064        6.9458498828
 Pb        13.3655041555        4.0157680892        6.3922822615
  O        20.8200144409        7.0599911353       10.6588208411
  H        20.9734311332        6.0872791161       10.6055269850
  H        20.8382806956        7.1451042406       11.6247627229
  O        18.8222892777        4.8621456565        8.8402017702
  H        19.4883171321        4.6904236447        9.5903780893
  H        19.0644258911        5.7603117348        8.4457705615
  O        14.8737054420        1.7087952738        7.5714364941
  H        15.0077067115        2.1594046471        8.4226606968
  H        14.9874007328        0.6034451533        7.5192661415
  O        12.0727447944        6.1169362568        8.1238262883
  H        12.8051187483        5.9632136302        8.7355374687
  H        12.1849637572        7.0375442288        7.6479834603
  O        19.6630269330        6.1537388023        7.1020261708
  H        20.4562160915        6.6261478448        7.5177776571
  H        19.4995795325        6.9669502808        6.3823998666
  O        21.0654402901        2.4423940645        6.8425759288
  H        21.9979390028        2.5118339800        6.5516214122
  H        20.8806740834        1.6647992036        7.3846819990
  O        18.1605758248        0.4984767651        5.0924831811
  H        18.4125641626       -0.5336413144        4.7406157720
  H        17.1724542570        0.5435022831        4.9312467749
  O        14.8199908159        5.8891972472        7.6837633556
  H        15.5768597519        5.9417313504        6.9670866564
  H        14.5357479766        6.9387311799        7.5916441951
  O        11.2573883965        1.7295033095        5.0247916341
  H        11.5169852436        0.5987388061        5.1907265255
  H        10.3722069409        1.7469195071        5.5052200749
  O        23.9594052496        4.9045317997        9.0677682741
  H        24.1252769887        4.7565739870        8.0471171189
  H        24.2956987607        5.8249457923        9.2928385033
  O         9.5126848207        4.6441068389        6.8421645487
  H         9.1623230521        3.8211333929        7.1921272204
  H         9.0912421332        4.7895451256        5.9965591554
  O        11.7441888253        7.9674262021        6.3730482454
  H        11.4250086923        8.7629704414        5.7418784568
  H        11.5130817147        7.1163038284        5.8974563183
  O        16.3991900698        6.0944417910        5.8005435438
  H        17.3237298889        5.8441188344        5.5592204298
  H        16.3654663298        7.0247849914        5.4349468944
  O        12.4760535908       -0.9472937798        7.6031642090
  H        11.5187211457       -0.8191134535        7.3372831819
  H        12.2382876871       -1.1564246536        8.5284279321
  O        19.3733552934        2.4652438281        9.0491140686
  H        19.0544733203        1.5850658381        9.2893674429
  H        19.7985515803        2.7192912937        9.8978053047
  O        20.5713835040        7.9150790107        5.2984776754
  H        21.0140650955        7.8821726860        4.3852081560
  H        20.1543782609        8.8147234875        5.1922232287
  O        14.0853276964        7.1838945182        3.3520006330
  H        14.7497419837        7.1239650208        2.6310357808
  H        13.2595573870        7.7398813143        3.2146294249
  O        12.0273866513        1.7355761257        8.9482224006
  H        12.2705081560        1.6541852278        9.9301701610
  H        11.0801192944        1.6326103091        8.9208879274
  O        14.1055098412        2.3537231222       10.0671285488
  H        14.4252817912        1.6183827699       10.5463399216
  H        14.6333313666        3.1354775252       10.3465658214
  O        16.1671199708        3.8354971766        9.2416882416
  H        16.9625300750        3.9370913649        8.6834582947
  H        15.7300114550        4.6712765032        9.2232790664
  O        14.3129229590        5.6480672224       10.3072486683
  H        14.6282224909        4.6820022338       10.4601156915
  H        14.6956350730        5.9420257728       11.1832895714
  O        21.5474113938        4.0193718335        9.5487274411
  H        22.3398014817        4.4239884051        9.0067309088
  H        22.0857084224        3.4612762105       10.1515066070
     166
 i =       80, time =       24.000, E =     -1043.1160033105
  C        27.7604786692        5.9150099796        6.4098582196
  O        28.0987285206        7.0373876077        7.0030822907
  O        28.3113729233        5.2290328884        5.4480575488
  C        26.2727843140        5.1797301677        6.6755003320
  H        26.4942860404        4.1362565194        6.2852905855
  H        25.9741803473        4.8902792350        7.6946051770
  C        25.2123887533        5.9691410420        5.7606878601
  H        24.2600487034        5.8653666323        6.2412477231
  H        25.3771970400        7.0488638557        5.9147211175
  C        25.2931091357        5.7192920777        4.1685708115
  H        26.1337827609        5.0723998649        4.0461901312
  C        25.1022412185        6.8394920944        3.2225588289
  O        24.5285565499        7.8030874996        3.6781432195
  O        25.4737143347        5.9539675806        1.7312706301
  C        24.2338235121        4.5625210170        3.8422694797
  H        24.2971224837        4.4337453320        2.7733093817
  H        24.5545160629        3.6295691776        4.2800506329
  C        22.7612728751        4.8393514429        4.2828967803
  H        22.6980470121        5.8843749832        4.2385126727
  C        22.5956613171        4.3861589514        5.9463846773
  O        21.7501712650        5.0053158684        6.6534909780
  O        23.3281755911        3.3657312932        6.1599584085
  C        21.7532638750        4.1545699823        3.3800577196
  H        22.2411928457        3.9526253497        2.3732015780
  H        21.5770861404        3.1663078093        3.9072217603
  C        20.4915665543        4.8942478456        3.2143876404
  H        20.3051088442        5.3988192431        4.1966554406
  C        20.8552545323        6.0173464516        2.2752634147
  O        21.2781265108        5.8980288333        1.1409294346
  O        20.4710483617        7.0973004404        2.8279367221
  C        19.1749492450        4.4871576100        2.7353508688
  H        19.3508309412        4.2334673001        1.6303017526
  H        18.4420135972        5.3165692448        2.7908743633
  C        18.5774824414        3.3839561040        3.6059562984
  H        19.0714580467        2.4211181847        3.4354959540
  C        18.6610093007        3.5927724352        5.0372271829
  O        18.4942696815        4.8530451248        5.2831409822
  O        18.7099728661        2.5157602208        5.8372493110
  C        17.0497496975        3.0870766659        3.2703869852
  H        16.9778846655        2.5198785159        2.3884903890
  H        16.8105848262        2.4465228740        4.0652956097
  C        16.1914384556        4.3282892206        3.2147188978
  H        16.8195041675        5.0457277816        3.6598972884
  C        15.9185224334        4.7008332982        1.8171404525
  O        16.2804863118        5.9067935970        1.6774351093
  O        15.3371774097        4.1429183456        0.8708906387
  C        14.8587700814        4.5027737140        4.0175431555
  H        15.2869637355        4.3482267959        5.0745032337
  H        14.5880976656        5.6420676427        4.0015143521
  C        14.2293953054        1.7276442287        3.9197758213
  O        14.2366408801        1.3122163224        2.8134596776
  O        14.5296821453        1.6772925666        5.0887350623
  C        13.8327685553        3.4215293595        3.5287894250
  H        13.9957783424        3.3022251241        2.5248839987
  C        12.3698522460        3.5124788893        3.7392480804
  H        11.9161254797        2.5957014857        3.2082533607
  H        12.0028422190        3.4062764143        4.7989334480
  C        11.6271163219        4.6791449358        3.3520068088
  H        11.8273467725        4.7563252715        2.2996135162
  C        11.9258953744        5.9135885475        4.2059961345
  O        12.2042799360        5.7923237535        5.4739812952
  O        11.6032021742        7.1133585258        3.8286392984
  C        10.1007648692        4.6452099336        3.4459819029
  H         9.7543669546        4.6322982113        4.4639197472
  H         9.8243140436        5.6304556036        2.9619620891
  C         9.5176071928        3.4762323561        2.7835672398
  H         9.9699070241        2.5698901754        3.1837302664
  C         9.9757794873        3.4729979787        1.2864662257
  O         9.8101112765        2.4425676185        0.6024061497
  O        10.4632725680        4.5128568557        0.6607437874
  C         8.0109761519        3.4531943350        2.7705859417
  H         7.6487345971        4.1695204648        1.9897277632
  H         7.6144095952        2.4463233050        2.5792740319
  C         7.2783724083        3.8787077318        4.0783433601
  H         7.5520376306        3.3378997780        5.0178322167
  C         7.4144361391        5.3811077016        4.2400690279
  O         7.0471559490        5.9038850174        3.1891060453
  O         7.6664102997        5.9213527208        5.3207401324
  C         5.7046619608        3.7278481885        3.9775346055
  H         5.4479767457        4.0977217171        2.9821705920
  H         5.3330588588        4.5248431575        4.6351458382
  C         5.3681178783        2.3264337452        4.2421439574
  H         6.0977294894        1.7189280647        3.6983395367
  C         5.4724467371        1.7353704110        5.7910180411
  O         6.0117874676        2.5004933118        6.5867443256
  O         5.0389107525        0.5154776792        6.0781204521
  C         3.9651528217        1.6177860987        3.7571594537
  H         3.8177431317        1.6560583670        2.6535040266
  H         4.0224819763        0.4963552942        4.0745131011
  C         2.7670866949        2.5028508694        4.3282374287
  H         3.2972912353        3.4605691178        4.2014199370
  C         1.6720585056        2.7549353926        3.2719895556
  O         1.9494196015        3.4153328739        2.2143314544
  O         0.4783027444        2.6398502916        3.5769310958
  C         2.3142090380        2.4581869320        5.8251914695
  H         2.2549026963        1.5324983614        6.3084780243
  H         2.9635460536        2.7266788020        6.6503378722
  H         1.2750029220        2.7099265366        5.9735368932
 Cu        19.9127065079        4.2549000063        6.9460872830
 Pb        13.3653178221        4.0154459523        6.3921507472
  O        20.8216068808        7.0684215889       10.6580244217
  H        20.9685795503        6.0950376432       10.5915273302
  H        20.8307016116        7.1367564752       11.6212105898
  O        18.8202759566        4.8586927226        8.8445400295
  H        19.5026813389        4.6867468427        9.5852722175
  H        19.0532683862        5.7614368502        8.4432891103
  O        14.8753215186        1.6935028182        7.5716776813
  H        14.9990588261        2.1444284081        8.4201406592
  H        14.9843771628        0.5938468303        7.5290281943
  O        12.0751771939        6.1212880045        8.1260679047
  H        12.8027971783        5.9624127925        8.7458992028
  H        12.1832102773        7.0445385656        7.6587405678
  O        19.6614321187        6.1466067708        7.1021457898
  H        20.4462388694        6.6256115629        7.5330965758
  H        19.4948078432        6.9684931269        6.3830752450
  O        21.0685168093        2.4453586909        6.8396491256
  H        21.9936491888        2.5081077250        6.5386654489
  H        20.8849039446        1.6782826160        7.3914523753
  O        18.1602694482        0.4943722717        5.0906174228
  H        18.4092983287       -0.5316248748        4.7382467347
  H        17.1648278288        0.5395819951        4.9389617301
  O        14.8194764260        5.8890492053        7.6833361343
  H        15.5767459925        5.9404412034        6.9715067525
  H        14.5267845663        6.9389900450        7.5946240293
  O        11.2552449078        1.7218674395        5.0256423669
  H        11.5129503085        0.5899771569        5.1935088949
  H        10.3682164609        1.7563986837        5.5047200038
  O        23.9624441336        4.9031788982        9.0689094058
  H        24.1201923857        4.7517329758        8.0352766487
  H        24.2970972019        5.8387565394        9.2895414865
  O         9.5089583045        4.6432444455        6.8423768942
  H         9.1706297149        3.8269153322        7.1961595377
  H         9.1014864165        4.7810558757        6.0022499138
  O        11.7423285754        7.9688758307        6.3762521933
  H        11.4277606443        8.7609271055        5.7340142470
  H        11.5412647999        7.1184534333        5.9197175643
  O        16.4010089366        6.0908449729        5.8001421910
  H        17.3241010254        5.8410758603        5.5603355246
  H        16.3794365616        7.0331797780        5.4293674116
  O        12.4770938778       -0.9498043236        7.6025151898
  H        11.5221692946       -0.8241467766        7.3464804194
  H        12.2365459974       -1.1455377197        8.5397004675
  O        19.3739456867        2.4651685160        9.0495716513
  H        19.0420304936        1.5862433862        9.2911389822
  H        19.8138390446        2.7067840283        9.8911448019
  O        20.5714931400        7.9176231776        5.2996850692
  H        21.0000205946        7.8922391902        4.3874983594
  H        20.1495463860        8.8268731290        5.2109947647
  O        14.0880995870        7.1835702607        3.3507335474
  H        14.7449339905        7.1169576699        2.6290394110
  H        13.2652209567        7.7560358284        3.2124232740
  O        12.0211679858        1.7357726769        8.9477486342
  H        12.2609052787        1.6576463779        9.9339079137
  H        11.0710709149        1.6387956599        8.9121661659
  O        14.1048705974        2.3575614664       10.0737996780
  H        14.4335413369        1.6162471955       10.5519292237
  H        14.6444265653        3.1242617439       10.3539367686
  O        16.1703429293        3.8365226340        9.2410105877
  H        16.9631343625        3.9344173127        8.6769350852
  H        15.7291038756        4.6636731275        9.2266452949
  O        14.3118850561        5.6509686364       10.3117132316
  H        14.6377079609        4.6824022310       10.4498633327
  H        14.6947689358        5.9289157080       11.1964658104
  O        21.5475558706        4.0180335976        9.5507779023
  H        22.3312712831        4.4121348902        8.9955069252
  H        22.0867905219        3.4687802336       10.1546047031
     166
 i =       81, time =       24.300, E =     -1043.1265961072
  C        27.7604505707        5.9132028964        6.4076854163
  O        28.0966214608        7.0387473098        6.9988277835
  O        28.3123217071        5.2287523755        5.4487114662
  C        26.2696152776        5.1781837743        6.6770600402
  H        26.4941904620        4.1382905537        6.2822874568
  H        25.9874870556        4.8929279274        7.6955110713
  C        25.2126559406        5.9656496310        5.7626503520
  H        24.2685620933        5.8645390055        6.2367022533
  H        25.3776630730        7.0511527155        5.9223942381
  C        25.2958085104        5.7218394828        4.1679722224
  H        26.1388222869        5.0846613306        4.0436718727
  C        25.1004379124        6.8427972781        3.2219252548
  O        24.5302359853        7.8034135767        3.6771511185
  O        25.4724904011        5.9478242912        1.7325368233
  C        24.2362867305        4.5643565389        3.8400976597
  H        24.2998652861        4.4300674245        2.7794545244
  H        24.5683640304        3.6343888417        4.2804540344
  C        22.7605697084        4.8373837766        4.2819189642
  H        22.6933933328        5.8955419469        4.2377241648
  C        22.5978490145        4.3854105870        5.9510059445
  O        21.7537830394        5.0028717554        6.6520620975
  O        23.3278123155        3.3708351437        6.1599424575
  C        21.7585741728        4.1518150122        3.3816174021
  H        22.2373872395        3.9555358221        2.3740370190
  H        21.5810385879        3.1611318769        3.9092010316
  C        20.4918523410        4.8929885210        3.2170546681
  H        20.3054413678        5.3938400385        4.1954062882
  C        20.8569730941        6.0129431366        2.2732675135
  O        21.2789214162        5.8965395933        1.1427671537
  O        20.4697615619        7.0915803244        2.8278525839
  C        19.1713520976        4.4896332024        2.7341842205
  H        19.3542271283        4.2397295634        1.6401684214
  H        18.4405368830        5.3196153829        2.7925797295
  C        18.5779843738        3.3833564786        3.6071244521
  H        19.0744116843        2.4266432107        3.4285557104
  C        18.6609324145        3.5872171913        5.0380849152
  O        18.4898816730        4.8493770594        5.2810253482
  O        18.7065483590        2.5115476515        5.8333485901
  C        17.0519162665        3.0862874659        3.2714319874
  H        16.9756926374        2.5226338143        2.3894006155
  H        16.8191335458        2.4451562715        4.0607582050
  C        16.1924278131        4.3285564594        3.2132564238
  H        16.8171214822        5.0406888095        3.6487241814
  C        15.9167018541        4.6946066001        1.8122598193
  O        16.2831824061        5.9064749502        1.6749370645
  O        15.3379602662        4.1393910437        0.8678039764
  C        14.8579389054        4.5048860511        4.0186350994
  H        15.2917356894        4.3602848979        5.0789297494
  H        14.5839578470        5.6411654448        4.0041897087
  C        14.2279673860        1.7277295358        3.9196048340
  O        14.2383614383        1.3231807183        2.8098133562
  O        14.5281978872        1.6845399220        5.0898255991
  C        13.8339266031        3.4210558596        3.5282657377
  H        13.9983311782        3.2974158550        2.5212713786
  C        12.3693484883        3.5113855651        3.7400137371
  H        11.9201512294        2.5975806688        3.2071642788
  H        12.0025850518        3.4116094517        4.7943954478
  C        11.6257833030        4.6751512205        3.3509550943
  H        11.8187910889        4.7547790849        2.2965297928
  C        11.9253276191        5.9157559396        4.1998797902
  O        12.2062024008        5.7976316347        5.4731010593
  O        11.6029372819        7.1139122479        3.8272704034
  C        10.0998138914        4.6422213995        3.4449866519
  H         9.7571864217        4.6241308235        4.4646141351
  H         9.8229427795        5.6306022304        2.9670547810
  C         9.5188158934        3.4775614767        2.7835432744
  H         9.9730775850        2.5733522466        3.1777160715
  C         9.9761536823        3.4786036824        1.2841923979
  O         9.8110520677        2.4447591334        0.6014772757
  O        10.4643819957        4.5178711325        0.6619391922
  C         8.0114778205        3.4562964584        2.7724760286
  H         7.6467313453        4.1762685329        1.9975335246
  H         7.6226601050        2.4444027833        2.5741823070
  C         7.2773610449        3.8770282661        4.0782185296
  H         7.5522217461        3.3446852551        5.0194625689
  C         7.4140123294        5.3837912490        4.2401168844
  O         7.0465027327        5.9014047936        3.1871237245
  O         7.6677094895        5.9178324445        5.3193062834
  C         5.7047390150        3.7290928539        3.9791650570
  H         5.4504606219        4.0967900906        2.9857213234
  H         5.3376444731        4.5289089259        4.6342801954
  C         5.3674537882        2.3279970927        4.2422346443
  H         6.1010927387        1.7206761147        3.7001046967
  C         5.4733932269        1.7372694917        5.7934038082
  O         6.0107828922        2.5035671159        6.5847425083
  O         5.0399651431        0.5156015533        6.0774338972
  C         3.9650739649        1.6189315665        3.7573305010
  H         3.8179106528        1.6581344133        2.6569713953
  H         4.0316741766        0.4923654304        4.0721908224
  C         2.7662689258        2.5007474079        4.3265806284
  H         3.2957813952        3.4616266658        4.1960523720
  C         1.6708537733        2.7552036619        3.2695522437
  O         1.9500909814        3.4155645270        2.2096888276
  O         0.4778583662        2.6457619090        3.5770093750
  C         2.3135857121        2.4627121210        5.8269823472
  H         2.2604971337        1.5493283990        6.3139801752
  H         2.9560332916        2.7405975390        6.6461154096
  H         1.2764801938        2.7132410622        5.9645419161
 Cu        19.9128349744        4.2550245138        6.9468673626
 Pb        13.3651618491        4.0152165638        6.3918746783
  O        20.8232465624        7.0767194294       10.6573155101
  H        20.9623551457        6.1014747328       10.5775685329
  H        20.8229893719        7.1279577589       11.6196399609
  O        18.8178572030        4.8545767313        8.8486204425
  H        19.5146721725        4.6836705616        9.5776961637
  H        19.0413449255        5.7647710609        8.4398385218
  O        14.8764526216        1.6782364253        7.5720325328
  H        14.9888103917        2.1292773557        8.4175348120
  H        14.9819020181        0.5881007744        7.5381755798
  O        12.0769175340        6.1255078607        8.1283811453
  H        12.8022378773        5.9637325374        8.7549716941
  H        12.1806779390        7.0523658731        7.6702200397
  O        19.6596880005        6.1393064621        7.1016307296
  H        20.4361218286        6.6259793642        7.5493254578
  H        19.4898502551        6.9690565225        6.3817598827
  O        21.0708891065        2.4484754061        6.8370568266
  H        21.9924032050        2.5045810652        6.5257319407
  H        20.8889949841        1.6924061634        7.3967694857
  O        18.1606366982        0.4903762889        5.0891246738
  H        18.4053932860       -0.5273372851        4.7334885992
  H        17.1587986176        0.5347584239        4.9454929897
  O        14.8190330970        5.8894585503        7.6829469147
  H        15.5769080330        5.9381502677        6.9750980079
  H        14.5174699752        6.9409985675        7.5994967313
  O        11.2533323468        1.7136836517        5.0269521607
  H        11.5084400828        0.5789947973        5.1954587986
  H        10.3649212646        1.7653392333        5.5028631169
  O        23.9649172452        4.9020144383        9.0699296620
  H        24.1163545260        4.7484949625        8.0241049220
  H        24.2970292403        5.8505087785        9.2850614785
  O         9.5057023140        4.6425448432        6.8428473669
  H         9.1752220238        3.8336564807        7.2003889908
  H         9.1115855023        4.7709105414        6.0062745538
  O        11.7403690558        7.9702347286        6.3797937331
  H        11.4300259875        8.7600419596        5.7282276388
  H        11.5667245103        7.1206247790        5.9377442913
  O        16.4025226619        6.0872156334        5.8000772478
  H        17.3281904588        5.8355555180        5.5611572293
  H        16.3918262091        7.0414541202        5.4238057475
  O        12.4776405627       -0.9518651253        7.6023408571
  H        11.5298111163       -0.8291045317        7.3573539489
  H        12.2363619072       -1.1336198030        8.5517019216
  O        19.3740429181        2.4649237293        9.0492351567
  H        19.0304212312        1.5886719389        9.2937557022
  H        19.8253799303        2.6934233767        9.8841636789
  O        20.5714879650        7.9205993586        5.3001785361
  H        20.9886862337        7.9017842646        4.3888494279
  H        20.1456740805        8.8411341946        5.2296370139
  O        14.0908195990        7.1825499574        3.3496108719
  H        14.7395929382        7.1064217349        2.6258894032
  H        13.2706270176        7.7725459241        3.2118685236
  O        12.0153089830        1.7359830006        8.9470927590
  H        12.2525060943        1.6591304612        9.9360969728
  H        11.0619512721        1.6450471606        8.9025079217
  O        14.1044796848        2.3610489544       10.0804671627
  H        14.4428626674        1.6154443633       10.5577654198
  H        14.6548430976        3.1127502400       10.3629237993
  O        16.1732601652        3.8378699082        9.2396768223
  H        16.9617202020        3.9309715270        8.6733341798
  H        15.7278201235        4.6582736234        9.2302262398
  O        14.3113564913        5.6542275092       10.3164144107
  H        14.6468177633        4.6835935381       10.4399204655
  H        14.6923765953        5.9147079047       11.2077151266
  O        21.5473802189        4.0176474933        9.5524415878
  H        22.3176122472        4.3993107699        8.9835608263
  H        22.0895509628        3.4744901534       10.1604410532
     166
 i =       82, time =       24.600, E =     -1043.1360380437
  C        27.7607849777        5.9111219086        6.4062646864
  O        28.0952039157        7.0396091287        6.9944436960
  O        28.3136311221        5.2287013750        5.4493694858
  C        26.2664776029        5.1768096992        6.6789554729
  H        26.4941796092        4.1411393323        6.2786395092
  H        25.9972270150        4.8969670711        7.6966208972
  C        25.2127519445        5.9620830816        5.7645915749
  H        24.2781864094        5.8643065281        6.2328313108
  H        25.3771882360        7.0538373668        5.9318080304
  C        25.2977612224        5.7247340124        4.1675067298
  H        26.1463682614        5.0968804903        4.0406915672
  C        25.0988139145        6.8459651943        3.2215287692
  O        24.5324474122        7.8039806276        3.6754365578
  O        25.4721257532        5.9418892271        1.7341535850
  C        24.2382876902        4.5652597631        3.8376980621
  H        24.3021972710        4.4275441113        2.7855998952
  H        24.5834503838        3.6383187954        4.2803775630
  C        22.7596371597        4.8348042335        4.2812829805
  H        22.6886143513        5.9071520154        4.2371328904
  C        22.6004762747        4.3850242200        5.9551465274
  O        21.7569474869        5.0009185442        6.6504075019
  O        23.3267193539        3.3758122533        6.1601559426
  C        21.7639174208        4.1490199621        3.3829686062
  H        22.2314810724        3.9586197611        2.3752421986
  H        21.5863288420        3.1585454106        3.9105444987
  C        20.4921888867        4.8914443473        3.2193555656
  H        20.3043152195        5.3899919619        4.1930852607
  C        20.8585324263        6.0085482420        2.2716496762
  O        21.2803784223        5.8949981811        1.1442496033
  O        20.4683348520        7.0862691870        2.8271999189
  C        19.1680837323        4.4915570778        2.7326387840
  H        19.3576643842        4.2451371063        1.6514806033
  H        18.4392019703        5.3242579589        2.7973544494
  C        18.5783264230        3.3819134990        3.6081743891
  H        19.0782555053        2.4327142124        3.4220004417
  C        18.6602562476        3.5822089625        5.0390496922
  O        18.4851932402        4.8453019254        5.2789983827
  O        18.7035708025        2.5072858593        5.8292427117
  C        17.0533755132        3.0863476424        3.2726839267
  H        16.9723392383        2.5262818844        2.3895983240
  H        16.8266794889        2.4465229457        4.0573616069
  C        16.1941947429        4.3295836808        3.2112201792
  H        16.8153348069        5.0375567182        3.6394506036
  C        15.9148847056        4.6889399614        1.8073021978
  O        16.2852336870        5.9059864223        1.6724379115
  O        15.3384876380        4.1353619120        0.8648201911
  C        14.8567058790        4.5069883294        4.0206758684
  H        15.2970676546        4.3698839246        5.0834997517
  H        14.5806628516        5.6388885027        4.0063105499
  C        14.2263886667        1.7279656669        3.9188668988
  O        14.2402220526        1.3348308283        2.8059089613
  O        14.5269993843        1.6921138717        5.0906501778
  C        13.8353999396        3.4207951219        3.5282084506
  H        14.0004814952        3.2954947289        2.5174329875
  C        12.3696507260        3.5105997146        3.7409143670
  H        11.9231588894        2.5994450156        3.2078251242
  H        12.0042830415        3.4166345145        4.7881015493
  C        11.6247492294        4.6705451187        3.3490792625
  H        11.8115983675        4.7545169897        2.2917057609
  C        11.9241864681        5.9183915983        4.1940492329
  O        12.2081203307        5.8031254946        5.4720374554
  O        11.6023848900        7.1141569184        3.8253960480
  C        10.0995401147        4.6393800872        3.4435741417
  H         9.7597186036        4.6178047076        4.4691009277
  H         9.8213915951        5.6316959375        2.9719726942
  C         9.5201118531        3.4788707474        2.7829762656
  H         9.9770234964        2.5749053866        3.1716167275
  C         9.9761648563        3.4838818558        1.2819551805
  O         9.8117348610        2.4465176379        0.6005384041
  O        10.4656147073        4.5228106747        0.6636362231
  C         8.0121028390        3.4603940839        2.7734234374
  H         7.6483004194        4.1828026435        2.0044438689
  H         7.6298034463        2.4395655138        2.5706016122
  C         7.2759077655        3.8756590252        4.0784269296
  H         7.5500945137        3.3511622324        5.0190714737
  C         7.4139581601        5.3867184917        4.2405003212
  O         7.0456945356        5.8985008346        3.1852515042
  O         7.6686427510        5.9141322499        5.3179696977
  C         5.7049658896        3.7304234444        3.9805890047
  H         5.4546588010        4.0949005452        2.9865597529
  H         5.3416959118        4.5315765101        4.6338959197
  C         5.3659033160        2.3289049786        4.2426494708
  H         6.1027792442        1.7250324067        3.6994594469
  C         5.4736077815        1.7386445543        5.7956342968
  O         6.0107343976        2.5059442403        6.5827319118
  O         5.0414500008        0.5159929140        6.0765187790
  C         3.9645076024        1.6194908189        3.7577908663
  H         3.8172317813        1.6604399559        2.6590497102
  H         4.0393362825        0.4922457676        4.0720807595
  C         2.7659257366        2.4984521589        4.3256009017
  H         3.2931140512        3.4637354142        4.1919774999
  C         1.6702645487        2.7556775345        3.2671919186
  O         1.9506901524        3.4155703111        2.2053285708
  O         0.4771837332        2.6512264448        3.5770027112
  C         2.3134603694        2.4665237941        5.8279401479
  H         2.2682071769        1.5635858079        6.3187310372
  H         2.9498563767        2.7531864954        6.6413891477
  H         1.2797275607        2.7145493069        5.9568572689
 Cu        19.9132663497        4.2549659346        6.9476012784
 Pb        13.3648551154        4.0150143918        6.3916324173
  O        20.8246693479        7.0843981102       10.6559563888
  H        20.9569227791        6.1045117505       10.5649729279
  H        20.8133197886        7.1199098378       11.6196969118
  O        18.8152797035        4.8502931204        8.8521925144
  H        19.5268193793        4.6807025472        9.5692062106
  H        19.0289611549        5.7655232346        8.4358526896
  O        14.8775591248        1.6633334684        7.5730894369
  H        14.9777407290        2.1120101729        8.4175997174
  H        14.9806963791        0.5812290705        7.5492404347
  O        12.0784132269        6.1295822278        8.1307117080
  H        12.8021952079        5.9650973568        8.7637967433
  H        12.1792354513        7.0599791328        7.6835085450
  O        19.6581132354        6.1322228814        7.1009062686
  H        20.4242517521        6.6259183006        7.5645622714
  H        19.4848496282        6.9716229278        6.3842217611
  O        21.0724563272        2.4512386605        6.8340810576
  H        21.9951635651        2.5012317413        6.5139535011
  H        20.8933817143        1.7041460148        7.4035545290
  O        18.1611811560        0.4864813696        5.0874397347
  H        18.3989292394       -0.5220621432        4.7282767488
  H        17.1523941830        0.5273074250        4.9524206137
  O        14.8183118051        5.8895165410        7.6828606686
  H        15.5757399348        5.9344515769        6.9781780664
  H        14.5084375698        6.9417065318        7.6034783363
  O        11.2515525049        1.7051876788        5.0279872860
  H        11.5037451950        0.5699008527        5.1962273618
  H        10.3625508884        1.7710859815        5.4986101133
  O        23.9674030078        4.9017295446        9.0709449029
  H        24.1111130010        4.7445453692        8.0168697344
  H        24.2955290268        5.8603288641        9.2813328337
  O         9.5024583705        4.6412957894        6.8436910434
  H         9.1788739966        3.8374064939        7.2051662215
  H         9.1216628411        4.7599919146        6.0073397863
  O        11.7385981387        7.9711581942        6.3828724175
  H        11.4334250972        8.7581683511        5.7235664254
  H        11.5933039382        7.1215806693        5.9537459194
  O        16.4039594507        6.0829583837        5.8007161217
  H        17.3342887600        5.8328731802        5.5607784200
  H        16.4035088721        7.0470853618        5.4182295123
  O        12.4780481546       -0.9533565631        7.6031360285
  H        11.5370467469       -0.8327299238        7.3686673815
  H        12.2362793283       -1.1208109401        8.5647568499
  O        19.3744203789        2.4649348488        9.0487964308
  H        19.0190685394        1.5941555122        9.2984339576
  H        19.8358870029        2.6817178439        9.8777145869
  O        20.5710954049        7.9227419182        5.3009998679
  H        20.9759423015        7.9092769831        4.3915878463
  H        20.1444075943        8.8561433953        5.2469158413
  O        14.0937980016        7.1815265171        3.3485370960
  H        14.7338740569        7.0942217160        2.6239879446
  H        13.2754248909        7.7875055977        3.2103274395
  O        12.0102357771        1.7358828996        8.9463830718
  H        12.2471085767        1.6597751122        9.9354051142
  H        11.0524276530        1.6519192945        8.8942807489
  O        14.1045830852        2.3649104513       10.0867248028
  H        14.4511142234        1.6141880986       10.5628579705
  H        14.6644572034        3.1015895442       10.3732826689
  O        16.1765349208        3.8393606364        9.2388936184
  H        16.9607807884        3.9294655741        8.6701971366
  H        15.7276453388        4.6564270783        9.2337786386
  O        14.3113147071        5.6576959573       10.3212921317
  H        14.6537264763        4.6895726529       10.4299354986
  H        14.6857741615        5.9031173074       11.2158650885
  O        21.5471368482        4.0166157851        9.5533805836
  H        22.3035688024        4.3851950099        8.9731271242
  H        22.0905811734        3.4804772735       10.1649045703
     166
 i =       83, time =       24.900, E =     -1043.1465131750
  C        27.7608720141        5.9090332633        6.4049544122
  O        28.0941429945        7.0400055389        6.9899155730
  O        28.3153954484        5.2287528421        5.4504904558
  C        26.2636820898        5.1764325862        6.6801160699
  H        26.4927466343        4.1441902190        6.2738235787
  H        26.0092890449        4.8984013784        7.6983620305
  C        25.2130483622        5.9580441041        5.7664809364
  H        24.2839287623        5.8628995099        6.2283587746
  H        25.3776949932        7.0573002627        5.9420746012
  C        25.2995750153        5.7274749683        4.1682130807
  H        26.1571807970        5.1121410741        4.0357567424
  C        25.0975199822        6.8491210886        3.2225799268
  O        24.5351303711        7.8051990412        3.6740295551
  O        25.4713667407        5.9352427742        1.7364806237
  C        24.2398882733        4.5659575453        3.8358300559
  H        24.3059239875        4.4257142599        2.7921321065
  H        24.5995640267        3.6402991728        4.2800124075
  C        22.7586523337        4.8328068758        4.2810256124
  H        22.6846287953        5.9169927342        4.2355562419
  C        22.6034083987        4.3854783572        5.9587510211
  O        21.7600275233        4.9991677616        6.6478987131
  O        23.3260507205        3.3803821407        6.1603424684
  C        21.7694896153        4.1463259532        3.3843513145
  H        22.2245927342        3.9626228462        2.3779226249
  H        21.5928844542        3.1596194924        3.9106175494
  C        20.4926404764        4.8899620716        3.2216627623
  H        20.3052314361        5.3851449475        4.1895814966
  C        20.8596184977        6.0032460836        2.2705475476
  O        21.2822661967        5.8928282956        1.1453506269
  O        20.4663449311        7.0812029428        2.8268758006
  C        19.1655989465        4.4926517082        2.7313932567
  H        19.3604771788        4.2510839472        1.6639463224
  H        18.4367109985        5.3305752498        2.8008219745
  C        18.5792753523        3.3806202801        3.6084823285
  H        19.0820272653        2.4381754764        3.4164373710
  C        18.6590810320        3.5772508647        5.0399006492
  O        18.4804055332        4.8408767843        5.2770244198
  O        18.7003011146        2.5031164226        5.8257265387
  C        17.0547777997        3.0867670431        3.2732136304
  H        16.9684295764        2.5253067193        2.3899970564
  H        16.8333748399        2.4458423158        4.0568523804
  C        16.1960296532        4.3314623034        3.2103218361
  H        16.8145546671        5.0371016178        3.6313694396
  C        15.9137094302        4.6835645880        1.8030811586
  O        16.2875342527        5.9057769827        1.6696069140
  O        15.3392594744        4.1320480133        0.8617974850
  C        14.8552394935        4.5093584070        4.0226142132
  H        15.3015732201        4.3811832648        5.0897561569
  H        14.5757977622        5.6356018180        4.0078641802
  C        14.2253871661        1.7285510905        3.9176929467
  O        14.2421807950        1.3467997028        2.8026823460
  O        14.5259344475        1.6990523673        5.0916706369
  C        13.8368422611        3.4205342200        3.5285012691
  H        14.0060963061        3.2944413393        2.5115177971
  C        12.3698246564        3.5091536414        3.7424430797
  H        11.9268865266        2.6027517222        3.2099470570
  H        12.0076744832        3.4207802487        4.7835203398
  C        11.6241038050        4.6655425732        3.3470807875
  H        11.8046899871        4.7565354323        2.2858794697
  C        11.9230441690        5.9211309078        4.1880223865
  O        12.2099328382        5.8085841929        5.4709677015
  O        11.6018484450        7.1138780114        3.8239005709
  C        10.0999071659        4.6374795887        3.4422828231
  H         9.7625546950        4.6111204885        4.4737981985
  H         9.8217864107        5.6337653820        2.9778290837
  C         9.5210984749        3.4809903491        2.7817516512
  H         9.9828919305        2.5745540509        3.1655245128
  C         9.9761220114        3.4893001683        1.2793601013
  O         9.8127010175        2.4483020807        0.5997537213
  O        10.4669799917        4.5270735073        0.6649971175
  C         8.0128825497        3.4646976720        2.7740450145
  H         7.6497781748        4.1901164517        2.0118279148
  H         7.6378286063        2.4363334096        2.5655588402
  C         7.2749779817        3.8743269503        4.0783003965
  H         7.5469782472        3.3555498538        5.0194813471
  C         7.4133622282        5.3898163023        4.2408899688
  O         7.0452723506        5.8950603496        3.1831462986
  O         7.6694372960        5.9106897418        5.3163493561
  C         5.7050816741        3.7318033347        3.9820225722
  H         5.4588816714        4.0905137079        2.9861252061
  H         5.3465461903        4.5324825567        4.6325688657
  C         5.3642584120        2.3294163242        4.2434611584
  H         6.1019966991        1.7292071659        3.6999242476
  C         5.4736108829        1.7394703975        5.7983130582
  O         6.0110858573        2.5085394026        6.5808199338
  O         5.0424263895        0.5160536209        6.0758193038
  C         3.9639322205        1.6200891491        3.7589610886
  H         3.8179425492        1.6608529905        2.6624735212
  H         4.0467029760        0.4957820932        4.0711647976
  C         2.7663329655        2.4963225784        4.3245164999
  H         3.2909221226        3.4672216733        4.1874636805
  C         1.6684698955        2.7569166366        3.2653688708
  O         1.9514175022        3.4160081202        2.2009216198
  O         0.4773393214        2.6563884863        3.5767146390
  C         2.3132711410        2.4710744664        5.8284114684
  H         2.2767854924        1.5757547139        6.3232306840
  H         2.9443160869        2.7645655670        6.6372052246
  H         1.2808138297        2.7169842406        5.9509205596
 Cu        19.9139120678        4.2550962309        6.9482394278
 Pb        13.3646096115        4.0147678837        6.3916712820
  O        20.8269508331        7.0918112823       10.6545450675
  H        20.9528486249        6.1086272430       10.5537102278
  H        20.8045408827        7.1141692965       11.6222877231
  O        18.8122672350        4.8465014074        8.8556940695
  H        19.5397557642        4.6754174860        9.5582669020
  H        19.0155071850        5.7656635064        8.4336318976
  O        14.8789281871        1.6485470271        7.5740205243
  H        14.9672015505        2.0905160602        8.4178690397
  H        14.9778052732        0.5759497359        7.5603703463
  O        12.0802202981        6.1329121284        8.1330367165
  H        12.8026817246        5.9684065652        8.7749531410
  H        12.1772187448        7.0697702099        7.6980861981
  O        19.6567546534        6.1257146311        7.1001486160
  H        20.4143228849        6.6238202628        7.5784856602
  H        19.4834748967        6.9708374604        6.3885320521
  O        21.0737265578        2.4545411603        6.8311220649
  H        21.9970238290        2.4973001455        6.5055072161
  H        20.8987577629        1.7134063297        7.4118708343
  O        18.1617490490        0.4818459945        5.0858076833
  H        18.3936761190       -0.5192315186        4.7236497254
  H        17.1478629175        0.5201119589        4.9582693155
  O        14.8170488833        5.8901257584        7.6821672961
  H        15.5728872433        5.9305839835        6.9782010639
  H        14.5004289865        6.9430047558        7.6044448645
  O        11.2498444420        1.6966408612        5.0289383721
  H        11.4973789376        0.5648805614        5.1960404509
  H        10.3624402229        1.7722166930        5.4952508692
  O        23.9704103409        4.9010338138        9.0713022080
  H        24.1055271532        4.7419350453        8.0108255322
  H        24.2945877996        5.8683757240        9.2795566050
  O         9.4995733091        4.6394990393        6.8441873289
  H         9.1822191125        3.8413324720        7.2097011662
  H         9.1299690326        4.7470126886        6.0072842933
  O        11.7362340633        7.9727529815        6.3863436143
  H        11.4388247921        8.7565842491        5.7208569499
  H        11.6174337225        7.1232954243        5.9677575634
  O        16.4047668194        6.0784348839        5.8007080351
  H        17.3403727448        5.8293426338        5.5614277499
  H        16.4168469145        7.0488799376        5.4127464335
  O        12.4783353733       -0.9548561585        7.6044642321
  H        11.5420214778       -0.8350569827        7.3800851514
  H        12.2361648612       -1.1061751024        8.5753511654
  O        19.3744987723        2.4654973747        9.0488561295
  H        19.0080266352        1.6034932345        9.3045761722
  H        19.8461428753        2.6694238438        9.8733655677
  O        20.5706835384        7.9251124752        5.3016807119
  H        20.9635998353        7.9148960393        4.3951561614
  H        20.1438458074        8.8678244916        5.2643397530
  O        14.0973321547        7.1793477457        3.3474886229
  H        14.7291166110        7.0844965352        2.6230555756
  H        13.2789535943        7.8025842494        3.2073532834
  O        12.0054434516        1.7358772944        8.9456684245
  H        12.2416951511        1.6599119077        9.9370423468
  H        11.0437042120        1.6577047653        8.8877843681
  O        14.1048999739        2.3689650129       10.0925605009
  H        14.4606984574        1.6127645276       10.5672555106
  H        14.6746153026        3.0914529468       10.3802044126
  O        16.1794782004        3.8401498714        9.2385991950
  H        16.9582680643        3.9280632014        8.6663658397
  H        15.7282911947        4.6566597215        9.2357013485
  O        14.3112400508        5.6616101089       10.3256818014
  H        14.6566499200        4.6966572871       10.4209138855
  H        14.6816550190        5.8916445117       11.2242671662
  O        21.5454774081        4.0163032046        9.5546997990
  H        22.2882795292        4.3693131822        8.9624765564
  H        22.0900635866        3.4886059756       10.1697879994
     166
 i =       84, time =       25.200, E =     -1043.1598061640
  C        27.7612467033        5.9071075663        6.4036062302
  O        28.0930225697        7.0405645988        6.9855768766
  O        28.3172466700        5.2289730376        5.4519814270
  C        26.2615253775        5.1753555595        6.6810283334
  H        26.4924079876        4.1513128785        6.2663418595
  H        26.0249013095        4.8992103251        7.7003997467
  C        25.2142887026        5.9536084292        5.7682336144
  H        24.2871075199        5.8635149095        6.2268158586
  H        25.3802919818        7.0624008571        5.9507496892
  C        25.3024470790        5.7299626634        4.1689549719
  H        26.1689590263        5.1272541955        4.0318932466
  C        25.0960695019        6.8525174673        3.2236521297
  O        24.5379010925        7.8073742221        3.6725257796
  O        25.4702045047        5.9294407795        1.7387037609
  C        24.2413078135        4.5669551686        3.8344586568
  H        24.3064141044        4.4244269831        2.7954785015
  H        24.6145095289        3.6421081719        4.2823188496
  C        22.7573409412        4.8313213006        4.2809919977
  H        22.6800765633        5.9255774948        4.2342827048
  C        22.6066031457        4.3863919235        5.9613837651
  O        21.7630027949        4.9984599769        6.6457433268
  O        23.3251844632        3.3853412994        6.1607318140
  C        21.7749178035        4.1432227652        3.3856192975
  H        22.2165332515        3.9663361163        2.3806503913
  H        21.5995860360        3.1612481107        3.9097552990
  C        20.4941797581        4.8887681326        3.2241065384
  H        20.3068354636        5.3785763359        4.1880259296
  C        20.8606157082        5.9978242249        2.2695834081
  O        21.2849481408        5.8902728785        1.1462202900
  O        20.4639373858        7.0767369715        2.8267438131
  C        19.1622367431        4.4940940078        2.7297425057
  H        19.3603256917        4.2588203712        1.6717970050
  H        18.4373546606        5.3372773536        2.8049110315
  C        18.5799881366        3.3794894943        3.6087795123
  H        19.0851368137        2.4449561459        3.4117299215
  C        18.6582025418        3.5731534660        5.0413512905
  O        18.4758126269        4.8365726617        5.2746431977
  O        18.6976951305        2.4995528363        5.8224192729
  C        17.0570027925        3.0876370668        3.2741061596
  H        16.9648838118        2.5265299988        2.3896908508
  H        16.8368883681        2.4431468657        4.0566079978
  C        16.1982775057        4.3332788270        3.2087347427
  H        16.8142346525        5.0387186554        3.6232265500
  C        15.9125091509        4.6782195428        1.7991901330
  O        16.2901692976        5.9058100471        1.6672406181
  O        15.3402957308        4.1288806137        0.8581663806
  C        14.8539805184        4.5116807299        4.0243944653
  H        15.3054537472        4.3929998778        5.0946261944
  H        14.5725278971        5.6302593071        4.0074629416
  C        14.2232952919        1.7291001947        3.9160492300
  O        14.2442213969        1.3588221102        2.7992253299
  O        14.5251738956        1.7053886411        5.0921654856
  C        13.8379128899        3.4204913897        3.5295695037
  H        14.0103241492        3.2962630671        2.5058059286
  C        12.3698313082        3.5076394577        3.7441997082
  H        11.9305514756        2.6035420882        3.2124826783
  H        12.0129578154        3.4253172817        4.7772414242
  C        11.6237145286        4.6611960601        3.3458334843
  H        11.8013764472        4.7586503675        2.2813030642
  C        11.9211836681        5.9237932593        4.1827754097
  O        12.2119047543        5.8140523630        5.4700014360
  O        11.6019272104        7.1133585517        3.8227034090
  C        10.1004217438        4.6363309456        3.4414213104
  H         9.7632824167        4.6041803062        4.4790071825
  H         9.8225938732        5.6377383596        2.9859243106
  C         9.5223603457        3.4833436749        2.7806271178
  H         9.9904865175        2.5771195708        3.1605764759
  C         9.9763678317        3.4953572126        1.2764154338
  O         9.8134150589        2.4500204018        0.5986445342
  O        10.4684365568        4.5311860035        0.6667027079
  C         8.0131001635        3.4696684340        2.7741585161
  H         7.6501249601        4.1977008814        2.0189024365
  H         7.6443624253        2.4328723728        2.5581387436
  C         7.2746424621        3.8726656031        4.0780641302
  H         7.5420510013        3.3595381132        5.0207245197
  C         7.4122950861        5.3929590209        4.2415491760
  O         7.0443437975        5.8919979698        3.1820990057
  O         7.6708760956        5.9075332897        5.3144917615
  C         5.7059401978        3.7324010001        3.9835801305
  H         5.4613241519        4.0840655420        2.9846450335
  H         5.3491437924        4.5340339030        4.6302910058
  C         5.3627429253        2.3295203191        4.2442513378
  H         6.1007978305        1.7330010534        3.6989852242
  C         5.4735722035        1.7394499847        5.8001179208
  O         6.0113211862        2.5111364122        6.5788341213
  O         5.0439155981        0.5162229162        6.0746238375
  C         3.9636300848        1.6209142073        3.7591512305
  H         3.8196015066        1.6594542700        2.6661101323
  H         4.0559432301        0.4986928517        4.0717446079
  C         2.7663808170        2.4946955621        4.3227763784
  H         3.2914931036        3.4717321952        4.1832256949
  C         1.6667245834        2.7581118318        3.2629631783
  O         1.9521901874        3.4162591743        2.1971767660
  O         0.4769211744        2.6611659861        3.5760661213
  C         2.3142562258        2.4769217045        5.8285143309
  H         2.2854311262        1.5874316476        6.3278232973
  H         2.9403110313        2.7775714787        6.6323802644
  H         1.2778594718        2.7211850697        5.9462463130
 Cu        19.9145947259        4.2551436876        6.9486267480
 Pb        13.3644956227        4.0145086028        6.3916373563
  O        20.8292646889        7.0989063942       10.6527072227
  H        20.9493073935        6.1091678029       10.5416573279
  H        20.7957391258        7.1077535129       11.6252826998
  O        18.8093992724        4.8428839140        8.8597018968
  H        19.5518656551        4.6714268297        9.5428910568
  H        19.0026149476        5.7634604515        8.4312736625
  O        14.8801393476        1.6340789011        7.5748090135
  H        14.9572176457        2.0686170742        8.4195690258
  H        14.9746863948        0.5715243698        7.5705927514
  O        12.0819556040        6.1355789441        8.1352823739
  H        12.8034808772        5.9718033589        8.7864994844
  H        12.1768571763        7.0785636538        7.7119525227
  O        19.6551508873        6.1189832452        7.0997190142
  H        20.4055879910        6.6216913068        7.5898609093
  H        19.4843085114        6.9693092854        6.3932526299
  O        21.0756748906        2.4580282267        6.8284458607
  H        21.9980907389        2.4942279518        6.4982595073
  H        20.9039545411        1.7217690863        7.4195472294
  O        18.1623733739        0.4777679422        5.0834091103
  H        18.3865710591       -0.5164029280        4.7205858827
  H        17.1430568697        0.5136764362        4.9644056459
  O        14.8162301036        5.8905930537        7.6813538649
  H        15.5710839512        5.9251529442        6.9787968568
  H        14.4954307320        6.9440116011        7.6054257566
  O        11.2481410702        1.6879453652        5.0300289307
  H        11.4894616306        0.5596612136        5.1925767606
  H        10.3648779599        1.7708100354        5.4914402043
  O        23.9735796762        4.8999009608        9.0709755973
  H        24.1029381351        4.7389563457        8.0061794246
  H        24.2933287480        5.8717777985        9.2780132293
  O         9.4960559085        4.6376271289        6.8452864544
  H         9.1852669752        3.8432006733        7.2153050128
  H         9.1324837612        4.7348974789        6.0039336877
  O        11.7339220931        7.9740501759        6.3903902087
  H        11.4438228718        8.7571040554        5.7182180338
  H        11.6435341283        7.1238400516        5.9806101073
  O        16.4047251740        6.0737479361        5.8007271377
  H        17.3469154389        5.8255025411        5.5631118824
  H        16.4301810046        7.0491800230        5.4096808407
  O        12.4787378888       -0.9554980795        7.6058163065
  H        11.5471152935       -0.8397086369        7.3927407610
  H        12.2369168464       -1.0901644062        8.5856570465
  O        19.3738926501        2.4658932607        9.0485744318
  H        18.9977695949        1.6134778599        9.3107804919
  H        19.8564592766        2.6545510626        9.8685960664
  O        20.5699622237        7.9279983240        5.3023185972
  H        20.9504830595        7.9193959204        4.3970747782
  H        20.1454970131        8.8778578036        5.2828597107
  O        14.1008398026        7.1757165214        3.3465268056
  H        14.7262474851        7.0749645383        2.6198062795
  H        13.2855129357        7.8177059734        3.2017781346
  O        12.0007260977        1.7353840686        8.9446745514
  H        12.2331802568        1.6626714405        9.9381915181
  H        11.0351580580        1.6602812608        8.8826739608
  O        14.1057553494        2.3733767426       10.0988303266
  H        14.4711247296        1.6107660003       10.5727521710
  H        14.6847640603        3.0817963227       10.3833887455
  O        16.1820037558        3.8408125876        9.2381797462
  H        16.9579333367        3.9296400925        8.6617642092
  H        15.7271814792        4.6592253919        9.2379378190
  O        14.3105165719        5.6653752184       10.3300591091
  H        14.6581796359        4.7054249939       10.4110476441
  H        14.6782334668        5.8804726362       11.2330710190
  O        21.5432016593        4.0156196079        9.5560238615
  H        22.2739163796        4.3537300101        8.9531489607
  H        22.0906556677        3.4952798091       10.1715556658
     166
 i =       85, time =       25.500, E =     -1043.1744472268
  C        27.7626572230        5.9054053521        6.4017725643
  O        28.0915339657        7.0411749491        6.9810797936
  O        28.3186500336        5.2297671951        5.4534548147
  C        26.2600539629        5.1735066965        6.6818731423
  H        26.4930205104        4.1583317816        6.2585350037
  H        26.0408335866        4.8991914868        7.7046876320
  C        25.2157172081        5.9494081855        5.7701400917
  H        24.2917943169        5.8637476791        6.2234518496
  H        25.3830791907        7.0651856279        5.9585297276
  C        25.3050348348        5.7326535989        4.1702464787
  H        26.1801710139        5.1440845718        4.0266606322
  C        25.0946352701        6.8565028646        3.2247258276
  O        24.5404226629        7.8096732835        3.6712584155
  O        25.4689734723        5.9239146724        1.7411951077
  C        24.2417886478        4.5682108503        3.8330659343
  H        24.3076376815        4.4241537314        2.8001281124
  H        24.6313108050        3.6453838267        4.2866779575
  C        22.7565421641        4.8294130802        4.2810996649
  H        22.6737509499        5.9331381118        4.2339747667
  C        22.6100064089        4.3876762427        5.9639962758
  O        21.7662336783        4.9974958555        6.6435140480
  O        23.3243005475        3.3890209862        6.1612519968
  C        21.7804625559        4.1390444519        3.3869651208
  H        22.2090107473        3.9699552399        2.3841278934
  H        21.6060790816        3.1636728075        3.9092324036
  C        20.4960173501        4.8870573944        3.2260839162
  H        20.3091729644        5.3713872802        4.1848822835
  C        20.8614490715        5.9916553290        2.2697359462
  O        21.2874206404        5.8876568896        1.1469551807
  O        20.4614915432        7.0726172345        2.8263990894
  C        19.1585744811        4.4961980147        2.7271785073
  H        19.3590241918        4.2673368413        1.6769184772
  H        18.4374212793        5.3440327167        2.8062263295
  C        18.5805256729        3.3777107091        3.6092501235
  H        19.0883435986        2.4506241066        3.4073294769
  C        18.6572427297        3.5689279347        5.0425505446
  O        18.4709555178        4.8324191143        5.2724411309
  O        18.6955242467        2.4963524459        5.8192997218
  C        17.0595477399        3.0890029613        3.2744586153
  H        16.9616658654        2.5255269700        2.3891999506
  H        16.8388572415        2.4380361719        4.0565363002
  C        16.2001183887        4.3349603688        3.2072554401
  H        16.8142227041        5.0440022317        3.6166025866
  C        15.9116655460        4.6735769520        1.7954259712
  O        16.2935472731        5.9063629850        1.6649371969
  O        15.3412466259        4.1260847759        0.8543514863
  C        14.8531119423        4.5133903189        4.0261114459
  H        15.3099982131        4.4050458013        5.0969858496
  H        14.5721921498        5.6236573927        4.0087615667
  C        14.2212853151        1.7301985139        3.9149078393
  O        14.2465540300        1.3711157506        2.7955755248
  O        14.5241674324        1.7112276833        5.0926982635
  C        13.8383273649        3.4201591278        3.5308375140
  H        14.0138467297        3.2998251552        2.4972555012
  C        12.3696362998        3.5067478615        3.7460784933
  H        11.9341229941        2.6066969992        3.2171008214
  H        12.0182511198        3.4256059289        4.7714793412
  C        11.6225193097        4.6571597485        3.3447203266
  H        11.7977786175        4.7583278796        2.2762418255
  C        11.9203813928        5.9265895940        4.1778656777
  O        12.2142505504        5.8199320790        5.4687574519
  O        11.6019256199        7.1137614466        3.8210729788
  C        10.1014400060        4.6354398770        3.4406016439
  H         9.7643967764        4.5984465254        4.4844370101
  H         9.8217314321        5.6409135671        2.9929981369
  C         9.5235873188        3.4862821921        2.7802115954
  H         9.9963124962        2.5765418609        3.1532391663
  C         9.9766484392        3.5018365809        1.2734527995
  O         9.8139996494        2.4519014121        0.5979778918
  O        10.4701599567        4.5358460736        0.6683650197
  C         8.0131964888        3.4752046383        2.7750997012
  H         7.6503674560        4.2057225870        2.0288031386
  H         7.6510282492        2.4306882033        2.5494448595
  C         7.2734938590        3.8704906638        4.0785204668
  H         7.5351052051        3.3620418600        5.0201469367
  C         7.4113991015        5.3960204544        4.2429004103
  O         7.0443485595        5.8890307168        3.1813934827
  O         7.6721519130        5.9038695929        5.3129354170
  C         5.7070700420        3.7327348608        3.9854513343
  H         5.4626458894        4.0760823038        2.9827884023
  H         5.3494321387        4.5328989854        4.6298148155
  C         5.3614534502        2.3293589352        4.2449706750
  H         6.1008839144        1.7359826274        3.6974995409
  C         5.4734488842        1.7388373436        5.8016667586
  O         6.0116875942        2.5139077353        6.5772622298
  O         5.0443653784        0.5162536156        6.0738601211
  C         3.9629285327        1.6213169925        3.7592763444
  H         3.8210678372        1.6569947672        2.6719550681
  H         4.0643427984        0.5006273735        4.0709722410
  C         2.7662235012        2.4925992503        4.3212743896
  H         3.2896820539        3.4778792606        4.1802377483
  C         1.6647831891        2.7587908197        3.2606486732
  O         1.9530979197        3.4161550690        2.1932450988
  O         0.4766239929        2.6661098972        3.5752561177
  C         2.3152124491        2.4827719148        5.8284830291
  H         2.2936141568        1.5973349796        6.3322985034
  H         2.9362513935        2.7923785306        6.6250634920
  H         1.2746965364        2.7253301347        5.9405697056
 Cu        19.9152860837        4.2552276741        6.9490969983
 Pb        13.3643950048        4.0141387048        6.3916821877
  O        20.8313684077        7.1055547106       10.6511773295
  H        20.9459396424        6.1099001026       10.5299216169
  H        20.7901328785        7.1002416087       11.6283059375
  O        18.8073546336        4.8399763503        8.8639655120
  H        19.5619952672        4.6663426153        9.5281773323
  H        18.9869147519        5.7578712351        8.4273948257
  O        14.8813203569        1.6203980674        7.5759597561
  H        14.9480469667        2.0463860828        8.4221999237
  H        14.9702314948        0.5682607128        7.5795349185
  O        12.0837178988        6.1379998727        8.1377312660
  H        12.8027842206        5.9734114379        8.7970678583
  H        12.1771053097        7.0890897860        7.7275996331
  O        19.6528903339        6.1114635511        7.0996098429
  H        20.3960558572        6.6204231983        7.6005405146
  H        19.4871191618        6.9691676095        6.3990992438
  O        21.0779267983        2.4616083394        6.8251246373
  H        22.0012314815        2.4920019586        6.4915630132
  H        20.9089860991        1.7303807002        7.4281428373
  O        18.1626978915        0.4740130377        5.0808643254
  H        18.3788349029       -0.5168123082        4.7177119641
  H        17.1408534964        0.5080479263        4.9696035656
  O        14.8152677509        5.8914801057        7.6812169948
  H        15.5711280040        5.9184044048        6.9804643890
  H        14.4918831934        6.9425884963        7.6065654729
  O        11.2464688890        1.6790607253        5.0305799067
  H        11.4800305521        0.5585931799        5.1880415154
  H        10.3671132958        1.7695246472        5.4886226105
  O        23.9766580708        4.8985857942        9.0705520392
  H        24.1030827674        4.7381215051        8.0047509512
  H        24.2887143722        5.8724664264        9.2769354370
  O         9.4932021987        4.6355147821        6.8466378264
  H         9.1878988134        3.8449363367        7.2212859798
  H         9.1337439926        4.7241814306        5.9974887750
  O        11.7316042426        7.9761113307        6.3947766205
  H        11.4500094542        8.7559834462        5.7185304397
  H        11.6698695460        7.1215859112        5.9914636939
  O        16.4050382556        6.0679665270        5.8007665910
  H        17.3521425581        5.8203859285        5.5672800386
  H        16.4428644829        7.0507258892        5.4063166738
  O        12.4802088830       -0.9558819057        7.6073889101
  H        11.5514574491       -0.8417468901        7.4030374029
  H        12.2387532403       -1.0738443764        8.5931332616
  O        19.3731264245        2.4661648853        9.0482002964
  H        18.9879841389        1.6239545659        9.3179178134
  H        19.8681601849        2.6402806316        9.8628265679
  O        20.5682518107        7.9302676643        5.3031052246
  H        20.9358521151        7.9222893297        4.3983755773
  H        20.1471572178        8.8863488269        5.2998224675
  O        14.1043643736        7.1721954780        3.3455739334
  H        14.7251347572        7.0684187732        2.6174738607
  H        13.2930944354        7.8333983429        3.1950718454
  O        11.9964544052        1.7350390024        8.9442632744
  H        12.2227441522        1.6632322852        9.9379938550
  H        11.0288987712        1.6648400948        8.8749140434
  O        14.1064528506        2.3775275554       10.1049634160
  H        14.4790178173        1.6125484865       10.5799608826
  H        14.6945040350        3.0707387035       10.3866292335
  O        16.1844560616        3.8410851680        9.2374990286
  H        16.9579510354        3.9303413547        8.6561655621
  H        15.7256681956        4.6654468153        9.2404459115
  O        14.3103520810        5.6696533211       10.3351447198
  H        14.6584965359        4.7131567912       10.4010933447
  H        14.6738993969        5.8694170289       11.2415975143
  O        21.5411081035        4.0148631002        9.5573352649
  H        22.2556731731        4.3380744508        8.9424340849
  H        22.0921267067        3.5035305544       10.1748790583
     166
 i =       86, time =       25.800, E =     -1043.1902082170
  C        27.7632175716        5.9030555029        6.4001481286
  O        28.0901366381        7.0426794827        6.9769161193
  O        28.3205342334        5.2300977471        5.4554653924
  C        26.2589366465        5.1719401263        6.6826265401
  H        26.4914222580        4.1688829309        6.2531638863
  H        26.0547375349        4.8977499825        7.7098384450
  C        25.2176223998        5.9447669211        5.7715967367
  H        24.2960735640        5.8653808787        6.2186122145
  H        25.3857015681        7.0650186597        5.9664304555
  C        25.3080083728        5.7348114818        4.1712864987
  H        26.1954023901        5.1588747666        4.0208009834
  C        25.0932632896        6.8597916760        3.2254395592
  O        24.5429317414        7.8123750049        3.6696898724
  O        25.4676005816        5.9191985383        1.7437778178
  C        24.2423839697        4.5695345118        3.8320063543
  H        24.3094251356        4.4219644936        2.8034200242
  H        24.6444758312        3.6496526342        4.2913917953
  C        22.7559644809        4.8280552165        4.2811859826
  H        22.6688768200        5.9401533903        4.2343605175
  C        22.6140648073        4.3886351286        5.9663548555
  O        21.7694761325        4.9965829933        6.6419654473
  O        23.3233477400        3.3926572805        6.1614144136
  C        21.7855480451        4.1353213176        3.3880784822
  H        22.2012792466        3.9743338602        2.3853158008
  H        21.6128995928        3.1656902458        3.9078933549
  C        20.4982813377        4.8855119377        3.2282987754
  H        20.3110117516        5.3663801059        4.1820296861
  C        20.8624370537        5.9846431015        2.2696582641
  O        21.2898205616        5.8851559063        1.1474269214
  O        20.4590638881        7.0687039003        2.8258863712
  C        19.1550843528        4.4978517512        2.7245686710
  H        19.3559818460        4.2782950808        1.6813853293
  H        18.4404384528        5.3486004507        2.8059806190
  C        18.5801971410        3.3755870470        3.6093240336
  H        19.0897312109        2.4584724325        3.4014774831
  C        18.6564249143        3.5647763058        5.0441849506
  O        18.4658795924        4.8294273638        5.2705296812
  O        18.6933667472        2.4934531250        5.8161139953
  C        17.0614428802        3.0903404196        3.2752626008
  H        16.9596949551        2.5244296658        2.3878684149
  H        16.8394881414        2.4310257930        4.0570432576
  C        16.2026500347        4.3375872973        3.2059778101
  H        16.8180301046        5.0520657419        3.6108029061
  C        15.9108132107        4.6690550744        1.7913476063
  O        16.2962578580        5.9069061497        1.6626363425
  O        15.3427000179        4.1237261160        0.8506290848
  C        14.8522700797        4.5148235120        4.0277540711
  H        15.3157094872        4.4175396281        5.1007755108
  H        14.5709842728        5.6173023950        4.0112681021
  C        14.2189775448        1.7316353016        3.9142445746
  O        14.2487976515        1.3839734461        2.7921963731
  O        14.5227640962        1.7168113322        5.0930323305
  C        13.8387818759        3.4202631503        3.5318933954
  H        14.0169315281        3.3043435009        2.4903159955
  C        12.3690529055        3.5062395750        3.7483394171
  H        11.9396890254        2.6088500748        3.2197379612
  H        12.0251298704        3.4276607348        4.7657182770
  C        11.6212176071        4.6530157337        3.3441506605
  H        11.7973627529        4.7577638808        2.2696682520
  C        11.9198105630        5.9292329687        4.1730518354
  O        12.2173440807        5.8265518680        5.4678191852
  O        11.6020095915        7.1132925133        3.8189158593
  C        10.1028727277        4.6345880774        3.4404717509
  H         9.7666427655        4.5916277988        4.4884570583
  H         9.8211753454        5.6446649017        2.9994778896
  C         9.5252937420        3.4877642997        2.7786831240
  H        10.0028086583        2.5748965755        3.1461956477
  C         9.9770278566        3.5083907746        1.2702870870
  O         9.8146036174        2.4540317720        0.5967480662
  O        10.4720623608        4.5406285557        0.6700316196
  C         8.0127888181        3.4804320720        2.7764729985
  H         7.6506540842        4.2127019270        2.0382384013
  H         7.6596044766        2.4277868965        2.5376724698
  C         7.2719591080        3.8685883661        4.0791372071
  H         7.5277876605        3.3644377786        5.0212087013
  C         7.4106647804        5.3992714263        4.2439499863
  O         7.0444448689        5.8865652921        3.1803254286
  O         7.6730921340        5.9007392658        5.3117755451
  C         5.7080191096        3.7332500805        3.9873537787
  H         5.4656839207        4.0710048446        2.9813762401
  H         5.3471280316        4.5330216023        4.6270815401
  C         5.3607837600        2.3290228778        4.2462986823
  H         6.1031313336        1.7378416167        3.6955792634
  C         5.4728065349        1.7381958615        5.8037036283
  O         6.0120773761        2.5163774315        6.5755325601
  O         5.0451068270        0.5162076429        6.0727478084
  C         3.9620641749        1.6220312943        3.7595027693
  H         3.8256896947        1.6578579824        2.6782312526
  H         4.0715358943        0.5058338129        4.0706867192
  C         2.7662414103        2.4909478513        4.3200287596
  H         3.2874789291        3.4843257313        4.1774962980
  C         1.6632927579        2.7590796543        3.2592257344
  O         1.9540601021        3.4162779928        2.1893338661
  O         0.4752309399        2.6709653542        3.5745203784
  C         2.3152935104        2.4881832949        5.8271268314
  H         2.3008060584        1.6056390394        6.3360817191
  H         2.9341249117        2.8094469998        6.6204654625
  H         1.2714155239        2.7309637281        5.9330419266
 Cu        19.9159517514        4.2551529153        6.9497199992
 Pb        13.3640863101        4.0136702282        6.3916597949
  O        20.8335021565        7.1115309991       10.6495594377
  H        20.9418298350        6.1114470375       10.5179775794
  H        20.7839095479        7.0921849891       11.6315647614
  O        18.8050414460        4.8370340998        8.8681455693
  H        19.5680763747        4.6616538446        9.5140398490
  H        18.9716110150        5.7489235338        8.4246626320
  O        14.8828993657        1.6073590527        7.5767213210
  H        14.9383313209        2.0240941052        8.4284140032
  H        14.9657134931        0.5639383978        7.5876068078
  O        12.0851056547        6.1400875722        8.1410177183
  H        12.8006810518        5.9770970962        8.8048393427
  H        12.1768709761        7.0974625943        7.7429500385
  O        19.6505981526        6.1047610742        7.0993175460
  H        20.3870173423        6.6196346290        7.6096013166
  H        19.4875824336        6.9717452256        6.4002301675
  O        21.0803852617        2.4648010812        6.8218971053
  H        22.0047582312        2.4907792603        6.4868029661
  H        20.9156860432        1.7353213082        7.4371630830
  O        18.1631311168        0.4703495664        5.0785691638
  H        18.3725009199       -0.5168927075        4.7141312898
  H        17.1392227365        0.5025917156        4.9738961663
  O        14.8146921254        5.8912478248        7.6811954810
  H        15.5715133436        5.9086900046        6.9838759758
  H        14.4864833769        6.9410826831        7.6068334728
  O        11.2451970389        1.6703670053        5.0319871935
  H        11.4690736233        0.5624775230        5.1848271473
  H        10.3697199768        1.7697367531        5.4848973428
  O        23.9802101979        4.8969905513        9.0700578423
  H        24.1021454654        4.7362378441        8.0032311040
  H        24.2838242591        5.8717909984        9.2765471428
  O         9.4902119889        4.6334069595        6.8471041723
  H         9.1891654651        3.8453938317        7.2269738508
  H         9.1341463522        4.7146953298        5.9895227799
  O        11.7295317843        7.9786318615        6.3993656021
  H        11.4562781638        8.7564819962        5.7204964241
  H        11.6977132841        7.1152309451        6.0016414067
  O        16.4052991610        6.0619622362        5.8003890874
  H        17.3556268574        5.8142425618        5.5704576420
  H        16.4553939541        7.0499480260        5.4013609166
  O        12.4816447312       -0.9555033847        7.6092509783
  H        11.5540487213       -0.8412574477        7.4114254790
  H        12.2389090981       -1.0558550371        8.6020555594
  O        19.3721374960        2.4666179119        9.0483683331
  H        18.9773292946        1.6357690089        9.3226764438
  H        19.8827523754        2.6249018239        9.8584702870
  O        20.5669811732        7.9321157819        5.3034887596
  H        20.9218259476        7.9233384516        4.3980112540
  H        20.1494856942        8.8972123507        5.3182012279
  O        14.1075662053        7.1689274381        3.3446678946
  H        14.7246001437        7.0637818128        2.6154972163
  H        13.3044477095        7.8475735502        3.1863270899
  O        11.9927513539        1.7344249201        8.9440633812
  H        12.2135400214        1.6668466961        9.9379344707
  H        11.0216874331        1.6684327536        8.8652606497
  O        14.1072528034        2.3812987283       10.1113140367
  H        14.4860164233        1.6149210146       10.5872896865
  H        14.7059019645        3.0619884187       10.3932589582
  O        16.1867305048        3.8414984475        9.2375628921
  H        16.9582050578        3.9277881390        8.6486315592
  H        15.7258934340        4.6705759017        9.2417813261
  O        14.3099701661        5.6745027675       10.3400354878
  H        14.6566471166        4.7221410584       10.3927424053
  H        14.6683294468        5.8601330136       11.2525015411
  O        21.5390730284        4.0143082377        9.5593513592
  H        22.2370690906        4.3254175949        8.9305277822
  H        22.0927829789        3.5118577497       10.1768279652
     166
 i =       87, time =       26.100, E =     -1043.2080845250
  C        27.7636472388        5.9014121525        6.3984879601
  O        28.0882113936        7.0440518415        6.9729376302
  O        28.3216306821        5.2303110269        5.4574900776
  C        26.2577917781        5.1696470385        6.6833329180
  H        26.4910436851        4.1823500121        6.2476613644
  H        26.0672702180        4.8969467819        7.7148919241
  C        25.2194187869        5.9398417887        5.7738017579
  H        24.2982812379        5.8673681970        6.2129305856
  H        25.3868426208        7.0649649865        5.9768337243
  C        25.3105364597        5.7365030086        4.1725214410
  H        26.2083353903        5.1763795396        4.0132735907
  C        25.0917157112        6.8625697709        3.2257893597
  O        24.5454587006        7.8160167102        3.6691462549
  O        25.4668398075        5.9149139818        1.7466979168
  C        24.2427743658        4.5709930691        3.8308950238
  H        24.3070898463        4.4197246877        2.8030587770
  H        24.6578496200        3.6532395227        4.2939868624
  C        22.7558436856        4.8265735476        4.2808905206
  H        22.6630454421        5.9471057139        4.2330984551
  C        22.6179443767        4.3893643927        5.9686389199
  O        21.7728050640        4.9953532028        6.6409526230
  O        23.3222756924        3.3959396564        6.1619918578
  C        21.7905729807        4.1316659025        3.3884173861
  H        22.1938032552        3.9784875458        2.3848914317
  H        21.6206570325        3.1674999297        3.9083060888
  C        20.5004019036        4.8847442716        3.2304605390
  H        20.3136120114        5.3586439875        4.1795210175
  C        20.8629751922        5.9775585014        2.2696219581
  O        21.2923371774        5.8826168199        1.1474772496
  O        20.4564899148        7.0649832260        2.8258102627
  C        19.1516661396        4.5001221382        2.7223822575
  H        19.3542791687        4.2890120610        1.6841267355
  H        18.4435118307        5.3545829103        2.8075172630
  C        18.5801999478        3.3740852726        3.6095381091
  H        19.0937314464        2.4654308875        3.3957381065
  C        18.6555942906        3.5606199581        5.0461879070
  O        18.4617725833        4.8256088202        5.2690238811
  O        18.6913293766        2.4909575819        5.8127921810
  C        17.0637021026        3.0916294631        3.2762423814
  H        16.9581432086        2.5217255429        2.3849275265
  H        16.8412637962        2.4249957215        4.0590086569
  C        16.2048913648        4.3401562355        3.2038901453
  H        16.8204686552        5.0616207598        3.6063338852
  C        15.9099488714        4.6644814130        1.7874590307
  O        16.2988134967        5.9072870352        1.6604013477
  O        15.3429758065        4.1215367059        0.8473213902
  C        14.8510937563        4.5168102814        4.0296514522
  H        15.3189306848        4.4297954534        5.1035130476
  H        14.5719004554        5.6104594374        4.0138169664
  C        14.2172946999        1.7336623736        3.9136275109
  O        14.2505444696        1.3972719111        2.7886288446
  O        14.5212593691        1.7209790454        5.0936929571
  C        13.8393155285        3.4205668905        3.5324720028
  H        14.0206936123        3.3103856838        2.4826051635
  C        12.3683650420        3.5051068604        3.7504166610
  H        11.9436386882        2.6054857419        3.2211990580
  H        12.0325226811        3.4295950075        4.7609236482
  C        11.6202998232        4.6482802122        3.3441176103
  H        11.7952531680        4.7573112785        2.2611022260
  C        11.9192899938        5.9320615158        4.1676178419
  O        12.2199325426        5.8333034304        5.4672945033
  O        11.6014557915        7.1131267802        3.8174415426
  C        10.1045033902        4.6338522066        3.4398517845
  H         9.7677470073        4.5844596622        4.4912737289
  H         9.8201031268        5.6454784710        3.0041089528
  C         9.5270874013        3.4881786754        2.7769509118
  H        10.0066404462        2.5751423411        3.1427545413
  C         9.9771718618        3.5152358588        1.2675157477
  O         9.8152241805        2.4566532489        0.5954023090
  O        10.4743101649        4.5448612525        0.6716312982
  C         8.0124986834        3.4849453501        2.7780334020
  H         7.6494033597        4.2176772777        2.0462316926
  H         7.6685306117        2.4266058373        2.5251364875
  C         7.2706643199        3.8676094231        4.0794027554
  H         7.5209294981        3.3683609318        5.0226121651
  C         7.4093860218        5.4013914575        4.2450068120
  O         7.0444128754        5.8846524952        3.1786696705
  O         7.6735330774        5.8979141482        5.3108504754
  C         5.7090911924        3.7336098963        3.9884097700
  H         5.4694614234        4.0647028630        2.9838107288
  H         5.3432161614        4.5331793359        4.6243007974
  C         5.3597964676        2.3292144704        4.2467682032
  H         6.1075153371        1.7377203337        3.6948123902
  C         5.4715117025        1.7381306195        5.8056955068
  O         6.0119981316        2.5192820995        6.5736065646
  O         5.0462607616        0.5157194468        6.0718033598
  C         3.9612712884        1.6237030198        3.7600404212
  H         3.8316022238        1.6591078988        2.6873376076
  H         4.0789626833        0.5132802096        4.0681813465
  C         2.7660212244        2.4895251381        4.3182576914
  H         3.2853452164        3.4901930999        4.1734410493
  C         1.6612020524        2.7592387278        3.2579876609
  O         1.9551644300        3.4163946159        2.1858336839
  O         0.4739541221        2.6757543980        3.5733602753
  C         2.3152392701        2.4926914680        5.8262624952
  H         2.3096074309        1.6150533135        6.3427306228
  H         2.9324327044        2.8290616965        6.6158231801
  H         1.2678363276        2.7344234778        5.9248224986
 Cu        19.9165102866        4.2552735159        6.9501366512
 Pb        13.3636825213        4.0130674502        6.3917282039
  O        20.8353595667        7.1169104755       10.6479133076
  H        20.9364693091        6.1126721305       10.5075072880
  H        20.7736363917        7.0820614426       11.6358347172
  O        18.8028663020        4.8332892672        8.8718815161
  H        19.5725175904        4.6572442539        9.4993293886
  H        18.9572614806        5.7370624038        8.4229220955
  O        14.8852344619        1.5942967934        7.5772787060
  H        14.9302501514        2.0014647412        8.4328909668
  H        14.9611065410        0.5590515306        7.5956311676
  O        12.0869089080        6.1418391132        8.1441722142
  H        12.7981073748        5.9819369217        8.8106062469
  H        12.1756261686        7.1036837706        7.7583661484
  O        19.6480694273        6.0982630964        7.0988122913
  H        20.3772809669        6.6192795308        7.6177713668
  H        19.4882891174        6.9731789708        6.4020576676
  O        21.0821979008        2.4685331178        6.8186861779
  H        22.0075106813        2.4878889804        6.4823354839
  H        20.9243417510        1.7384803468        7.4446667153
  O        18.1632466935        0.4663193241        5.0760603316
  H        18.3661346619       -0.5202536070        4.7112969598
  H        17.1381086832        0.4943443355        4.9777586068
  O        14.8146125979        5.8914374174        7.6810726333
  H        15.5706522493        5.8989529940        6.9888115236
  H        14.4845731668        6.9390527589        7.6064269873
  O        11.2442065751        1.6613113429        5.0337633076
  H        11.4557033589        0.5646234022        5.1815895681
  H        10.3714715183        1.7681073544        5.4789105411
  O        23.9838701341        4.8956052497        9.0700156670
  H        24.1024211211        4.7360430203        8.0049632208
  H        24.2772781451        5.8669486653        9.2735950806
  O         9.4876472690        4.6314554817        6.8469763569
  H         9.1889714296        3.8418327773        7.2337917632
  H         9.1334188779        4.7030642906        5.9785813962
  O        11.7270568933        7.9809058196        6.4040019150
  H        11.4655263159        8.7562781941        5.7258976710
  H        11.7255324060        7.1105154945        6.0146092056
  O        16.4057432673        6.0564365791        5.8001202261
  H        17.3554333452        5.8078492734        5.5716833313
  H        16.4667623265        7.0481378102        5.4000416704
  O        12.4824769611       -0.9546437418        7.6108232983
  H        11.5545638045       -0.8428614923        7.4168907398
  H        12.2405382362       -1.0377853785        8.6073508793
  O        19.3718362627        2.4670477769        9.0490174634
  H        18.9640504830        1.6460963756        9.3265256938
  H        19.8990885414        2.6079762092        9.8564283960
  O        20.5656802736        7.9339222393        5.3036362283
  H        20.9055181420        7.9251958476        4.3951890730
  H        20.1517891450        8.9044049600        5.3363045143
  O        14.1102597688        7.1651295211        3.3436370765
  H        14.7252255516        7.0609316678        2.6136229741
  H        13.3155950059        7.8616716867        3.1788604322
  O        11.9891286632        1.7340081356        8.9438880438
  H        12.2031222951        1.6685165320        9.9347544260
  H        11.0144228128        1.6725859217        8.8558259215
  O        14.1076896348        2.3848591031       10.1182682260
  H        14.4938503305        1.6194428340       10.5936867087
  H        14.7158617119        3.0528827867       10.3990384159
  O        16.1887799606        3.8413988817        9.2379061367
  H        16.9602825980        3.9287318571        8.6430790033
  H        15.7237762241        4.6744236509        9.2459434323
  O        14.3097188793        5.6787600007       10.3445323749
  H        14.6542904290        4.7300217300       10.3840566160
  H        14.6630412687        5.8508564753       11.2661289509
  O        21.5373641851        4.0133032551        9.5614863868
  H        22.2222959357        4.3127716133        8.9198484199
  H        22.0922712548        3.5193002782       10.1785260008
     166
 i =       88, time =       26.400, E =     -1043.2307028718
  C        27.7644666808        5.9003667384        6.3969733715
  O        28.0866272106        7.0452687131        6.9691040375
  O        28.3224758625        5.2300765289        5.4600084124
  C        26.2573661234        5.1671173566        6.6842824557
  H        26.4894699436        4.1951714555        6.2407867719
  H        26.0787561110        4.8970345282        7.7182763114
  C        25.2211260806        5.9344059867        5.7754754821
  H        24.2984712962        5.8693863476        6.2064716160
  H        25.3878309815        7.0620367866        5.9854292455
  C        25.3122686929        5.7384745057        4.1738029067
  H        26.2201070487        5.1910063696        4.0071238911
  C        25.0906503826        6.8659176878        3.2263406039
  O        24.5471257219        7.8200244959        3.6683065633
  O        25.4658781878        5.9108481232        1.7497791970
  C        24.2434228151        4.5722078733        3.8301997345
  H        24.3065004391        4.4166577071        2.8006647822
  H        24.6694914280        3.6596674084        4.2939446334
  C        22.7554381232        4.8254034038        4.2807358203
  H        22.6552758665        5.9510152331        4.2309386945
  C        22.6221566990        4.3896068903        5.9709023621
  O        21.7757108491        4.9941011202        6.6398289207
  O        23.3215360541        3.3991759076        6.1623193709
  C        21.7956214985        4.1277745444        3.3880806631
  H        22.1861474515        3.9811114933        2.3860425517
  H        21.6274440249        3.1662494390        3.9088546318
  C        20.5032420094        4.8838827579        3.2327274187
  H        20.3162352642        5.3518338611        4.1769376256
  C        20.8635537914        5.9702947695        2.2704343715
  O        21.2943077720        5.8802123914        1.1471622798
  O        20.4538612364        7.0608193585        2.8255395547
  C        19.1477513351        4.5018114620        2.7204654783
  H        19.3502848296        4.3003952354        1.6845834946
  H        18.4482651839        5.3621912527        2.8105865589
  C        18.5807608261        3.3723648013        3.6090106682
  H        19.0988020529        2.4742052593        3.3912523779
  C        18.6544124444        3.5562133817        5.0482417321
  O        18.4578074246        4.8215838370        5.2679011531
  O        18.6896193263        2.4886401226        5.8097239257
  C        17.0663658607        3.0933726515        3.2768885549
  H        16.9571858427        2.5203233562        2.3839158970
  H        16.8428047609        2.4213893035        4.0616921350
  C        16.2066608173        4.3426194584        3.2026076369
  H        16.8258363677        5.0716672293        3.6049389761
  C        15.9086224910        4.6606711334        1.7831446700
  O        16.3012233320        5.9080627928        1.6572172032
  O        15.3437385587        4.1190902632        0.8439842326
  C        14.8502000140        4.5188132210        4.0317884538
  H        15.3201530772        4.4415479271        5.1059729203
  H        14.5743940316        5.6019455664        4.0154907190
  C        14.2164523696        1.7366147623        3.9128954489
  O        14.2525193373        1.4109851118        2.7850435355
  O        14.5197053263        1.7250129825        5.0946355382
  C        13.8401092196        3.4208945378        3.5328582110
  H        14.0249907282        3.3169820161        2.4754570165
  C        12.3674819174        3.5037348854        3.7526049827
  H        11.9482235267        2.6038102468        3.2250992838
  H        12.0412778059        3.4315299972        4.7586931986
  C        11.6193934539        4.6436433784        3.3436655804
  H        11.7916834051        4.7546029706        2.2530492327
  C        11.9179041556        5.9353729934        4.1627831043
  O        12.2225524237        5.8396760000        5.4667457882
  O        11.6011687561        7.1128617936        3.8159639443
  C        10.1068035241        4.6329022060        3.4394126271
  H         9.7684105196        4.5780448625        4.4939408830
  H         9.8192526552        5.6462746174        3.0086953437
  C         9.5288081098        3.4888374368        2.7746906555
  H        10.0124313278        2.5754388385        3.1417836204
  C         9.9771354895        3.5225251001        1.2643814724
  O         9.8158223357        2.4588668860        0.5937877013
  O        10.4751385641        4.5487902803        0.6728496116
  C         8.0115172710        3.4892265749        2.7795203650
  H         7.6483511712        4.2224185944        2.0510087388
  H         7.6772741151        2.4289032644        2.5133795528
  C         7.2694149546        3.8662587782        4.0796139335
  H         7.5157660717        3.3708551209        5.0226952922
  C         7.4086979695        5.4031952668        4.2457696577
  O         7.0443830714        5.8828461923        3.1768805161
  O         7.6733139842        5.8948683882        5.3101530159
  C         5.7110393319        3.7341677236        3.9891562368
  H         5.4732629180        4.0587862932        2.9856498684
  H         5.3404028885        4.5344829611        4.6237919567
  C         5.3578961069        2.3296304909        4.2471937177
  H         6.1094749650        1.7373960227        3.6953150273
  C         5.4695929190        1.7387439848        5.8075367645
  O         6.0118218268        2.5220431866        6.5713553323
  O         5.0478423965        0.5146283449        6.0711314371
  C         3.9611395069        1.6257185506        3.7600510820
  H         3.8385510677        1.6601381241        2.6948612962
  H         4.0852780149        0.5191611714        4.0667150240
  C         2.7656583257        2.4889018498        4.3168602213
  H         3.2847691876        3.4953044966        4.1697676075
  C         1.6594562600        2.7589937752        3.2569381274
  O         1.9554126141        3.4161707835        2.1822762765
  O         0.4728009480        2.6802045033        3.5721058963
  C         2.3153357161        2.4970228801        5.8258960769
  H         2.3188888777        1.6213927285        6.3506785551
  H         2.9300131448        2.8509469724        6.6112042112
  H         1.2634949409        2.7405282227        5.9148057661
 Cu        19.9169164646        4.2550423090        6.9504376205
 Pb        13.3632792660        4.0124919997        6.3917886589
  O        20.8371202549        7.1228668048       10.6458073437
  H        20.9311236313        6.1137615397       10.4972565446
  H        20.7661804843        7.0734593480       11.6376414553
  O        18.8008252463        4.8303970118        8.8756969749
  H        19.5773828382        4.6511889034        9.4852626887
  H        18.9450028117        5.7269602587        8.4225108497
  O        14.8874866676        1.5820809247        7.5779863099
  H        14.9262918397        1.9757503915        8.4387915242
  H        14.9573510874        0.5534772769        7.6064175483
  O        12.0886502728        6.1430160373        8.1473462521
  H        12.7943440674        5.9844217417        8.8172971501
  H        12.1754464036        7.1081855340        7.7745626209
  O        19.6456701644        6.0914803635        7.0984243917
  H        20.3668523416        6.6161914250        7.6250165357
  H        19.4894409583        6.9718431641        6.4048046570
  O        21.0837332472        2.4723790777        6.8153450260
  H        22.0095075456        2.4834198345        6.4782556779
  H        20.9326694412        1.7395713522        7.4534328905
  O        18.1630096783        0.4629544362        5.0737224686
  H        18.3583146535       -0.5235342949        4.7106235198
  H        17.1371679205        0.4867364005        4.9813428196
  O        14.8141989614        5.8922335589        7.6802304370
  H        15.5684884575        5.8902684618        6.9955916409
  H        14.4849962142        6.9354503963        7.6075295398
  O        11.2431765897        1.6527504905        5.0357699320
  H        11.4436620258        0.5670553038        5.1755124163
  H        10.3734311819        1.7640498608        5.4747158751
  O        23.9868495978        4.8947563319        9.0697473451
  H        24.1053932095        4.7372433567        8.0111079187
  H        24.2725107592        5.8609223317        9.2671643230
  O         9.4854516299        4.6294989970        6.8474909475
  H         9.1882984236        3.8357156918        7.2402907842
  H         9.1331641096        4.6936758398        5.9658265151
  O        11.7245998358        7.9822358727        6.4090944991
  H        11.4752269536        8.7586413282        5.7325341093
  H        11.7550432187        7.1048628556        6.0227267220
  O        16.4058877437        6.0511919986        5.7993784971
  H        17.3573501654        5.8016345910        5.5724037682
  H        16.4734646806        7.0419997379        5.4002059920
  O        12.4833236481       -0.9531782080        7.6128758748
  H        11.5511294928       -0.8433589527        7.4222998131
  H        12.2426801726       -1.0184460059        8.6117104345
  O        19.3721273321        2.4674893251        9.0493532515
  H        18.9535639749        1.6534192989        9.3299707834
  H        19.9168312447        2.5902813618        9.8536269768
  O        20.5648556268        7.9364849729        5.3046594107
  H        20.8906158940        7.9240752496        4.3905540926
  H        20.1539096738        8.9089800594        5.3509145624
  O        14.1126783787        7.1604324612        3.3426602580
  H        14.7256369324        7.0597648592        2.6108483943
  H        13.3297845098        7.8729925087        3.1741729379
  O        11.9854686687        1.7326607792        8.9434618413
  H        12.1924367384        1.6698590091        9.9296805054
  H        11.0091126382        1.6783173607        8.8447089160
  O        14.1084185268        2.3891573639       10.1251833889
  H        14.5021716729        1.6253600601       10.6008937240
  H        14.7262591041        3.0470354310       10.4059487570
  O        16.1906095852        3.8417515848        9.2384523712
  H        16.9634631203        3.9307681248        8.6354609581
  H        15.7208376482        4.6794289437        9.2498736279
  O        14.3096521266        5.6829938300       10.3486499533
  H        14.6534675716        4.7383158779       10.3761375075
  H        14.6581080123        5.8444681088       11.2756946768
  O        21.5362834982        4.0124905490        9.5636812927
  H        22.2088298324        4.3018147546        8.9111675155
  H        22.0922417769        3.5294753190       10.1814564025
     166
 i =       89, time =       26.700, E =     -1043.2560321539
  C        27.7651322404        5.8994744072        6.3956966361
  O        28.0853971551        7.0465264966        6.9655218207
  O        28.3234255344        5.2304299985        5.4621365899
  C        26.2569281824        5.1651341148        6.6843209562
  H        26.4879314279        4.2089968628        6.2350688640
  H        26.0900145835        4.8972376938        7.7221389218
  C        25.2226419933        5.9285666465        5.7767775569
  H        24.2984207654        5.8706108727        6.1990289472
  H        25.3902115313        7.0574321274        5.9928823322
  C        25.3137298486        5.7403095355        4.1758804566
  H        26.2340791563        5.2043756266        4.0006555088
  C        25.0895502816        6.8695240566        3.2270313687
  O        24.5488616291        7.8248986665        3.6674382090
  O        25.4651614592        5.9065312941        1.7529459037
  C        24.2443528736        4.5728186369        3.8294132950
  H        24.3100542332        4.4152566988        2.7955134095
  H        24.6828338269        3.6668119552        4.2956266047
  C        22.7555250581        4.8239422726        4.2804758804
  H        22.6490846388        5.9550598047        4.2271877703
  C        22.6254671480        4.3905410812        5.9732683219
  O        21.7783366718        4.9924839484        6.6387814875
  O        23.3215009764        3.4024422908        6.1630254806
  C        21.8006596086        4.1237572794        3.3878288748
  H        22.1767658030        3.9811173556        2.3877253212
  H        21.6350244985        3.1642874617        3.9083831068
  C        20.5066079037        4.8821682182        3.2348357733
  H        20.3206074654        5.3437228392        4.1742267335
  C        20.8639805475        5.9632866834        2.2715534453
  O        21.2966550598        5.8776398702        1.1466525782
  O        20.4513404350        7.0569093968        2.8252461295
  C        19.1439726686        4.5031868289        2.7184220166
  H        19.3452387264        4.3144777970        1.6819935343
  H        18.4531250130        5.3672306455        2.8137260194
  C        18.5810996882        3.3697263718        3.6082840505
  H        19.1038188410        2.4829956509        3.3846635291
  C        18.6524404505        3.5521058708        5.0499502913
  O        18.4536300134        4.8174032461        5.2673994946
  O        18.6878441598        2.4859651819        5.8061538853
  C        17.0687933769        3.0951321214        3.2771325766
  H        16.9568386982        2.5183971098        2.3801057502
  H        16.8446946151        2.4160899555        4.0663242498
  C        16.2079317957        4.3451027072        3.2008255318
  H        16.8333620818        5.0812964767        3.6010859155
  C        15.9078141466        4.6570737021        1.7790289605
  O        16.3033987241        5.9084261916        1.6542861166
  O        15.3443442857        4.1163144975        0.8404981308
  C        14.8496005243        4.5210610407        4.0333398881
  H        15.3194983443        4.4525474258        5.1087308927
  H        14.5749471372        5.5934545087        4.0162201213
  C        14.2152361142        1.7398397845        3.9127163844
  O        14.2541163109        1.4253700713        2.7814754688
  O        14.5179830552        1.7279752981        5.0958234124
  C        13.8414071670        3.4213062962        3.5338404768
  H        14.0293693534        3.3242232892        2.4690270126
  C        12.3665150640        3.5024652715        3.7543998924
  H        11.9535560689        2.6004274459        3.2284584477
  H        12.0485698384        3.4316986402        4.7575198641
  C        11.6191347616        4.6392749803        3.3431744523
  H        11.7873591937        4.7504119748        2.2454570346
  C        11.9167668449        5.9391643549        4.1579007196
  O        12.2249833093        5.8456012251        5.4661582450
  O        11.6012488050        7.1115689604        3.8144778856
  C        10.1083252974        4.6320669013        3.4394674167
  H         9.7712064308        4.5724533214        4.4980114342
  H         9.8198111985        5.6464940459        3.0153621203
  C         9.5305608934        3.4891901254        2.7730788861
  H        10.0185176653        2.5761369203        3.1431520001
  C         9.9773287016        3.5300676493        1.2625142182
  O         9.8165644030        2.4616592982        0.5922413218
  O        10.4753929133        4.5528122700        0.6745374305
  C         8.0106073786        3.4931788922        2.7806768937
  H         7.6489793777        4.2249356714        2.0560574277
  H         7.6868390902        2.4297145067        2.5025861863
  C         7.2689769799        3.8647314154        4.0805266172
  H         7.5139705636        3.3779611705        5.0224656598
  C         7.4079560683        5.4046068972        4.2453725472
  O         7.0437256710        5.8813916562        3.1750932583
  O         7.6737104887        5.8922542499        5.3095225345
  C         5.7131864284        3.7346165269        3.9893001692
  H         5.4778134233        4.0555992174        2.9869579317
  H         5.3388094256        4.5350635197        4.6253589141
  C         5.3553259313        2.3298848250        4.2479107854
  H         6.1121694404        1.7369081254        3.6947445046
  C         5.4677258866        1.7391388314        5.8096372079
  O         6.0109354153        2.5250899961        6.5690661158
  O         5.0486472178        0.5134075045        6.0705991164
  C         3.9608458113        1.6271310706        3.7604878263
  H         3.8446382261        1.6625295465        2.7014727570
  H         4.0921910172        0.5249344880        4.0651263822
  C         2.7654313337        2.4874502902        4.3152076946
  H         3.2841407356        3.5009988409        4.1682463585
  C         1.6577638376        2.7584996501        3.2559824777
  O         1.9548110959        3.4154096317        2.1785240762
  O         0.4707092189        2.6838155610        3.5710969612
  C         2.3149929299        2.5014196220        5.8250753692
  H         2.3264120107        1.6275613488        6.3604649372
  H         2.9289993973        2.8743316953        6.6058377421
  H         1.2568024422        2.7452504465        5.9071237215
 Cu        19.9172025018        4.2550619251        6.9510410741
 Pb        13.3628972743        4.0120016820        6.3918031613
  O        20.8391704699        7.1286173309       10.6439042568
  H        20.9251230981        6.1153772412       10.4880850870
  H        20.7573585075        7.0636216255       11.6407545567
  O        18.7989821204        4.8276315038        8.8802162098
  H        19.5808513839        4.6442718067        9.4683380743
  H        18.9331063198        5.7205115448        8.4206619724
  O        14.8898924502        1.5698045748        7.5786733688
  H        14.9226099188        1.9481371429        8.4471169699
  H        14.9529287257        0.5484801544        7.6166676681
  O        12.0899377205        6.1438714692        8.1506834743
  H        12.7896884867        5.9849904266        8.8244946023
  H        12.1752397771        7.1096324509        7.7899656159
  O        19.6437020627        6.0852439803        7.0979963584
  H        20.3535554000        6.6154675287        7.6310501151
  H        19.4949341088        6.9667619131        6.4076256262
  O        21.0856159103        2.4770994796        6.8119186912
  H        22.0109443349        2.4766961871        6.4746922508
  H        20.9419414147        1.7375367269        7.4595867683
  O        18.1626452895        0.4593339764        5.0720842314
  H        18.3502670259       -0.5273142224        4.7127186651
  H        17.1374729993        0.4815429901        4.9860136019
  O        14.8138788957        5.8932946387        7.6798352188
  H        15.5675461457        5.8825779736        7.0030035344
  H        14.4866708311        6.9323710193        7.6096629516
  O        11.2419875526        1.6445797429        5.0378905654
  H        11.4330974457        0.5706632113        5.1706652812
  H        10.3757927736        1.7590731224        5.4701799998
  O        23.9892975383        4.8933762745        9.0697278281
  H        24.1090426847        4.7378544456        8.0209711143
  H        24.2659164003        5.8535994053        9.2601304938
  O         9.4834126053        4.6271213278        6.8481779670
  H         9.1889070459        3.8296067146        7.2467217950
  H         9.1317997737        4.6822937709        5.9534048225
  O        11.7220314793        7.9835240355        6.4139896542
  H        11.4865370480        8.7595128356        5.7399827179
  H        11.7844971668        7.0992923817        6.0270544921
  O        16.4057596766        6.0460807430        5.7978652639
  H        17.3599293842        5.7957852115        5.5748583935
  H        16.4801811122        7.0376420005        5.4007246039
  O        12.4843392285       -0.9511242416        7.6147180606
  H        11.5486354935       -0.8440252939        7.4245617119
  H        12.2439407057       -0.9944804800        8.6163712088
  O        19.3730477986        2.4671517078        9.0501218566
  H        18.9436773664        1.6596795049        9.3336178003
  H        19.9336204610        2.5736519786        9.8495873010
  O        20.5636375978        7.9395048274        5.3058427179
  H        20.8757696297        7.9233058583        4.3836135571
  H        20.1577418506        8.9131122521        5.3654916146
  O        14.1152710689        7.1552175175        3.3420234707
  H        14.7265699071        7.0586379085        2.6062522989
  H        13.3463768368        7.8833060011        3.1700861033
  O        11.9819168735        1.7306785160        8.9430749005
  H        12.1814698083        1.6726467300        9.9233802275
  H        11.0054009965        1.6843834190        8.8328236293
  O        14.1083354774        2.3937525054       10.1313135988
  H        14.5103193869        1.6307423410       10.6086841598
  H        14.7400413344        3.0425174989       10.4122454164
  O        16.1925033333        3.8417905753        9.2389797078
  H        16.9660494198        3.9343889894        8.6298408599
  H        15.7195844356        4.6861913665        9.2526770511
  O        14.3095773591        5.6877528352       10.3530416975
  H        14.6494828839        4.7437039720       10.3676468137
  H        14.6528377199        5.8389773206       11.2826551749
  O        21.5355129121        4.0116213172        9.5651887039
  H        22.1973009916        4.2924939745        8.9037087524
  H        22.0919362302        3.5382292222       10.1850718744
     166
 i =       90, time =       27.000, E =     -1043.2837938418
  C        27.7658251853        5.8987427546        6.3940755916
  O        28.0837631296        7.0477372530        6.9619038677
  O        28.3241828316        5.2301616482        5.4640593369
  C        26.2562874713        5.1629643755        6.6848299397
  H        26.4857803364        4.2227754466        6.2276464254
  H        26.0990006694        4.9014292702        7.7277896442
  C        25.2249329664        5.9234028795        5.7781465937
  H        24.2947467672        5.8705835750        6.1921855268
  H        25.3944812303        7.0538495456        5.9979765847
  C        25.3144441307        5.7426069111        4.1775224492
  H        26.2471266240        5.2160109568        3.9945905150
  C        25.0888609604        6.8722421659        3.2274731058
  O        24.5508614679        7.8303051158        3.6657217726
  O        25.4637676852        5.9023420410        1.7564232295
  C        24.2451651349        4.5729011109        3.8283147404
  H        24.3136945110        4.4128431215        2.7880600781
  H        24.6954195805        3.6722392271        4.2977435886
  C        22.7556717372        4.8221315942        4.2804292584
  H        22.6431953225        5.9560898153        4.2229868992
  C        22.6286700607        4.3917331229        5.9750409348
  O        21.7810049734        4.9910029649        6.6373730385
  O        23.3216960755        3.4053038720        6.1648198340
  C        21.8056487514        4.1203032922        3.3873552691
  H        22.1679067875        3.9811054793        2.3903700613
  H        21.6398938781        3.1603521928        3.9075905629
  C        20.5095846230        4.8804511881        3.2364722721
  H        20.3249984457        5.3348806364        4.1735899186
  C        20.8645918712        5.9568282911        2.2723210261
  O        21.2994988189        5.8751491173        1.1457841350
  O        20.4487185807        7.0526855828        2.8248791181
  C        19.1404697696        4.5041885462        2.7166815364
  H        19.3385326883        4.3280144835        1.6795122216
  H        18.4590673878        5.3750379256        2.8129693556
  C        18.5809434911        3.3665540577        3.6072241378
  H        19.1084782494        2.4897081291        3.3782123572
  C        18.6505136289        3.5480218364        5.0519966353
  O        18.4495213017        4.8129313660        5.2664735151
  O        18.6864542927        2.4836980302        5.8028020593
  C        17.0711414053        3.0966589670        3.2762435007
  H        16.9552906220        2.5129157648        2.3747194071
  H        16.8459182212        2.4111373055        4.0728978352
  C        16.2088040215        4.3470171832        3.1994343891
  H        16.8402970155        5.0930091059        3.5991146272
  C        15.9071080762        4.6535255843        1.7746033042
  O        16.3054864885        5.9076935885        1.6513481669
  O        15.3449661432        4.1137638804        0.8368615675
  C        14.8490772190        4.5230512328        4.0349112016
  H        15.3194311400        4.4650921913        5.1102124184
  H        14.5760267345        5.5861046499        4.0150624240
  C        14.2140625230        1.7433340562        3.9128186258
  O        14.2554681147        1.4399454784        2.7766947110
  O        14.5159409654        1.7305015291        5.0972298175
  C        13.8420205312        3.4221071286        3.5347144242
  H        14.0313156009        3.3280814788        2.4637437975
  C        12.3658944039        3.5005928080        3.7563002100
  H        11.9594472746        2.5990373673        3.2311606795
  H        12.0569273472        3.4323164394        4.7607651274
  C        11.6191343113        4.6348571393        3.3426595827
  H        11.7859980870        4.7446694401        2.2387660108
  C        11.9158721023        5.9429126028        4.1534559019
  O        12.2269000292        5.8509886506        5.4660391331
  O        11.6010207124        7.1105247800        3.8129630391
  C        10.1099606771        4.6304623393        3.4400219541
  H         9.7766752784        4.5699573188        4.5021380271
  H         9.8209102862        5.6495246378        3.0231354286
  C         9.5322783216        3.4891647427        2.7707543906
  H        10.0221637585        2.5744724281        3.1439509837
  C         9.9779213960        3.5374354330        1.2612636551
  O         9.8172016390        2.4641325733        0.5907530958
  O        10.4754853073        4.5565712862        0.6763777950
  C         8.0092045674        3.4963693644        2.7820171195
  H         7.6454700243        4.2284326452        2.0590439755
  H         7.6978856303        2.4312084242        2.4930680118
  C         7.2680319842        3.8631849607        4.0815508947
  H         7.5111021433        3.3824495743        5.0229527616
  C         7.4062070862        5.4061896192        4.2447291983
  O         7.0426844858        5.8796910532        3.1728968009
  O         7.6736786066        5.8895909270        5.3086064627
  C         5.7155401891        3.7354067909        3.9892030908
  H         5.4793286253        4.0512899999        2.9862047745
  H         5.3371510457        4.5329545855        4.6280234841
  C         5.3520994971        2.3293257865        4.2485526603
  H         6.1137521809        1.7328569868        3.6949585886
  C         5.4655952400        1.7391403178        5.8108896145
  O         6.0101692823        2.5287204202        6.5672417944
  O         5.0495957746        0.5121249497        6.0695220878
  C         3.9609720350        1.6285164218        3.7610367536
  H         3.8504311897        1.6639964933        2.7056017637
  H         4.0965687017        0.5303202990        4.0607468792
  C         2.7663928631        2.4860782485        4.3130519755
  H         3.2838844549        3.5052349278        4.1664021833
  C         1.6564685269        2.7577692716        3.2543972831
  O         1.9543469023        3.4151901169        2.1742176676
  O         0.4687893450        2.6873298128        3.5703271670
  C         2.3139207422        2.5051385437        5.8243579858
  H         2.3311576288        1.6302956772        6.3701315027
  H         2.9317051666        2.8965298819        6.5990705310
  H         1.2522307802        2.7478197000        5.9005265099
 Cu        19.9174591188        4.2551680874        6.9518288867
 Pb        13.3624978049        4.0114655226        6.3917283016
  O        20.8409719779        7.1343918970       10.6415686399
  H        20.9182123128        6.1187067558       10.4786298022
  H        20.7489971612        7.0552240205       11.6448539708
  O        18.7969371119        4.8254726598        8.8850299104
  H        19.5831328722        4.6377542427        9.4532820340
  H        18.9222633177        5.7180914725        8.4216934213
  O        14.8920087406        1.5585504706        7.5793926276
  H        14.9190039550        1.9215888740        8.4562613205
  H        14.9480075218        0.5444814434        7.6264469392
  O        12.0911817182        6.1435483246        8.1541339265
  H        12.7861379428        5.9855946398        8.8295126393
  H        12.1746031900        7.1098974070        7.8024924528
  O        19.6417285178        6.0793999931        7.0975561792
  H        20.3393718927        6.6142209573        7.6333492295
  H        19.5003239785        6.9641513732        6.4109850404
  O        21.0872005061        2.4816646935        6.8079968152
  H        22.0101383027        2.4721006943        6.4721336207
  H        20.9526041360        1.7334611157        7.4637176990
  O        18.1623492939        0.4560523066        5.0703314624
  H        18.3435894581       -0.5340668651        4.7157807830
  H        17.1394927212        0.4767092356        4.9925160259
  O        14.8133785738        5.8947051723        7.6795639787
  H        15.5681524508        5.8753595175        7.0081036380
  H        14.4895858710        6.9283241350        7.6111929079
  O        11.2404114401        1.6370168535        5.0398576569
  H        11.4229811724        0.5743173965        5.1653801608
  H        10.3751650763        1.7537456087        5.4643460877
  O        23.9916240080        4.8915210929        9.0699286956
  H        24.1121719822        4.7374161043        8.0316975803
  H        24.2594633954        5.8450722453        9.2524743750
  O         9.4815635753        4.6243334294        6.8486720776
  H         9.1878346429        3.8195871836        7.2544335109
  H         9.1324073058        4.6716569315        5.9407713821
  O        11.7198938396        7.9844179566        6.4183036735
  H        11.4963178754        8.7618236700        5.7484101530
  H        11.8151416847        7.0921380750        6.0318170540
  O        16.4060747268        6.0403179985        5.7975002368
  H        17.3641085269        5.7890487537        5.5801213585
  H        16.4857775906        7.0324673348        5.4019860385
  O        12.4848197906       -0.9486130341        7.6165156013
  H        11.5446381680       -0.8448691295        7.4251457048
  H        12.2466783438       -0.9710902120        8.6201524691
  O        19.3742788447        2.4669687262        9.0510896934
  H        18.9337390106        1.6659835956        9.3364141931
  H        19.9494777939        2.5555051601        9.8437665172
  O        20.5626604706        7.9428038706        5.3068798770
  H        20.8616375654        7.9227016797        4.3761702914
  H        20.1622897159        8.9150339865        5.3823012686
  O        14.1180338691        7.1500837624        3.3404671504
  H        14.7265859804        7.0571833358        2.6019219293
  H        13.3624876144        7.8915842842        3.1674687856
  O        11.9785100738        1.7283611554        8.9428824113
  H        12.1685263385        1.6768250267        9.9139866747
  H        11.0039143616        1.6901141759        8.8215695633
  O        14.1085626143        2.3985965899       10.1373808886
  H        14.5182111284        1.6385994092       10.6149882504
  H        14.7541238005        3.0405281143       10.4204717091
  O        16.1940615173        3.8412985165        9.2392412837
  H        16.9722465890        3.9370213585        8.6234618283
  H        15.7183243547        4.6921551576        9.2534672236
  O        14.3099689357        5.6931421450       10.3581981912
  H        14.6446900131        4.7484377635       10.3581234016
  H        14.6446220691        5.8350093164       11.2894850277
  O        21.5348415736        4.0102334398        9.5659964562
  H        22.1854075106        4.2858674426        8.8947389041
  H        22.0894503840        3.5464468327       10.1881470063
     166
 i =       91, time =       27.300, E =     -1043.3114969202
  C        27.7668622582        5.8982675112        6.3931690260
  O        28.0818397390        7.0491707620        6.9585075792
  O        28.3254369475        5.2305584272        5.4657770716
  C        26.2564744320        5.1614155641        6.6855074045
  H        26.4837886155        4.2329767413        6.2217780163
  H        26.1075651796        4.9053534929        7.7323664733
  C        25.2266580263        5.9191293117        5.7799578377
  H        24.2907313510        5.8724063374        6.1856159327
  H        25.4000925140        7.0485352270        6.0049855166
  C        25.3149103670        5.7450139727        4.1790707226
  H        26.2581222884        5.2274542275        3.9885079910
  C        25.0883244619        6.8748355094        3.2277220673
  O        24.5525896895        7.8365041513        3.6641602433
  O        25.4619434150        5.8980392729        1.7593601984
  C        24.2462327372        4.5730921248        3.8277877419
  H        24.3170193674        4.4105868686        2.7769395065
  H        24.7044963618        3.6777987684        4.2997726154
  C        22.7565838301        4.8207686037        4.2801172598
  H        22.6364750032        5.9554288748        4.2141188780
  C        22.6315658357        4.3936128537        5.9761967834
  O        21.7837671355        4.9905052779        6.6362602101
  O        23.3220164390        3.4078750401        6.1664294814
  C        21.8100799955        4.1164233273        3.3873644849
  H        22.1589186117        3.9793268592        2.3944318096
  H        21.6452140809        3.1578807395        3.9041484839
  C        20.5122886167        4.8782987863        3.2378681531
  H        20.3289587991        5.3273885982        4.1727523088
  C        20.8646756200        5.9503439478        2.2729459862
  O        21.3019917940        5.8726597175        1.1451532052
  O        20.4465650279        7.0491096974        2.8243137666
  C        19.1367954342        4.5055379115        2.7157031157
  H        19.3300972633        4.3383988273        1.6750174011
  H        18.4646008266        5.3830648600        2.8121148840
  C        18.5804688534        3.3645521802        3.6055614347
  H        19.1141663642        2.4956863710        3.3691803521
  C        18.6485246050        3.5443655050        5.0538042696
  O        18.4452786243        4.8083754529        5.2658340646
  O        18.6843890298        2.4815209056        5.7990903557
  C        17.0730697888        3.0979188094        3.2750193445
  H        16.9523985296        2.5082240799        2.3710581412
  H        16.8464521329        2.4068226448        4.0817761780
  C        16.2093255979        4.3482510728        3.1985661636
  H        16.8455068630        5.1042860321        3.5973950811
  C        15.9064846001        4.6497835442        1.7706513157
  O        16.3073659289        5.9066501288        1.6484040793
  O        15.3457235102        4.1109352112        0.8336141913
  C        14.8485671354        4.5250995576        4.0365350033
  H        15.3185289211        4.4782284530        5.1096217889
  H        14.5768132442        5.5798199550        4.0145581150
  C        14.2129921049        1.7468611823        3.9135482231
  O        14.2567425044        1.4548555619        2.7722230754
  O        14.5144361296        1.7327959088        5.0988006025
  C        13.8422912887        3.4222489295        3.5358175692
  H        14.0347837941        3.3295292193        2.4605107247
  C        12.3656107305        3.4992690950        3.7577657032
  H        11.9628180399        2.5943664077        3.2352414960
  H        12.0644395549        3.4333450153        4.7638127586
  C        11.6192217360        4.6304277314        3.3416829671
  H        11.7881281571        4.7389893268        2.2321544268
  C        11.9143579417        5.9471055850        4.1488279498
  O        12.2282171000        5.8570605023        5.4650432115
  O        11.6009403400        7.1097131343        3.8108441664
  C        10.1110438041        4.6296194976        3.4398174529
  H         9.7832319978        4.5663558328        4.5035628351
  H         9.8217522163        5.6546247937        3.0324082067
  C         9.5337512955        3.4888440358        2.7690421505
  H        10.0255842328        2.5729070753        3.1441482481
  C         9.9796652024        3.5440318192        1.2602148096
  O         9.8178920360        2.4669506139        0.5895176409
  O        10.4756600577        4.5598702070        0.6785132081
  C         8.0079809337        3.4998105213        2.7835355430
  H         7.6407743968        4.2329508494        2.0638211508
  H         7.7061605410        2.4337818549        2.4836748992
  C         7.2669346377        3.8610874003        4.0824383491
  H         7.5069788267        3.3867777665        5.0226597923
  C         7.4041738753        5.4073085048        4.2437379644
  O         7.0419516345        5.8785088371        3.1706027720
  O         7.6740692405        5.8869504088        5.3080970582
  C         5.7173466990        3.7361797790        3.9897128618
  H         5.4809192503        4.0458492241        2.9858614546
  H         5.3349918872        4.5302284930        4.6336331542
  C         5.3484598710        2.3287517201        4.2493478395
  H         6.1148381821        1.7276057544        3.6956213008
  C         5.4643515864        1.7385405196        5.8118635532
  O         6.0097350075        2.5320824013        6.5656567131
  O         5.0505690248        0.5103222941        6.0685604138
  C         3.9610976479        1.6312265011        3.7622196021
  H         3.8543492605        1.6674649008        2.7073825239
  H         4.0995480562        0.5348649735        4.0574583111
  C         2.7678364035        2.4848548614        4.3110184037
  H         3.2839340239        3.5097967198        4.1606156835
  C         1.6554177232        2.7571515227        3.2521627362
  O         1.9533520902        3.4147799157        2.1703105141
  O         0.4668121886        2.6907262231        3.5704873692
  C         2.3121483776        2.5092961278        5.8234846381
  H         2.3345778520        1.6277123250        6.3825236232
  H         2.9373797669        2.9191373105        6.5917111524
  H         1.2446144263        2.7527298453        5.8951483555
 Cu        19.9177599039        4.2553363789        6.9527603922
 Pb        13.3621047819        4.0109812280        6.3915167472
  O        20.8423926444        7.1400103983       10.6396209769
  H        20.9112119071        6.1240552818       10.4703466729
  H        20.7427877038        7.0469794601       11.6495834301
  O        18.7947442586        4.8232694474        8.8900190690
  H        19.5853252903        4.6294187521        9.4381228819
  H        18.9120222509        5.7172977539        8.4230943475
  O        14.8943432031        1.5476664598        7.5803532858
  H        14.9136947930        1.8951794420        8.4650124490
  H        14.9413758466        0.5401211877        7.6347287106
  O        12.0931991851        6.1432430668        8.1576375628
  H        12.7814880330        5.9841559502        8.8353320653
  H        12.1721218613        7.1069026465        7.8172229935
  O        19.6402522834        6.0732807859        7.0962774616
  H        20.3258818607        6.6122196739        7.6381420116
  H        19.5037474263        6.9616960368        6.4155658872
  O        21.0888085986        2.4859232156        6.8039683108
  H        22.0091281350        2.4682357377        6.4692489706
  H        20.9603452449        1.7302668248        7.4670317920
  O        18.1618523189        0.4526501604        5.0685865094
  H        18.3368275781       -0.5427135505        4.7188490111
  H        17.1400409470        0.4703420286        4.9999964723
  O        14.8130481991        5.8951779860        7.6790678413
  H        15.5700860626        5.8707875129        7.0119361799
  H        14.4937205402        6.9238347345        7.6140123401
  O        11.2385389284        1.6300162372        5.0416900622
  H        11.4148351749        0.5770152319        5.1623197795
  H        10.3713889995        1.7489914393        5.4591743513
  O        23.9935559953        4.8896260041        9.0693641205
  H        24.1116849893        4.7387606747        8.0460207699
  H        24.2535874171        5.8376667186        9.2424664884
  O         9.4796335957        4.6214461580        6.8491250996
  H         9.1845867786        3.8108888661        7.2594225894
  H         9.1302011900        4.6600761077        5.9278232117
  O        11.7179747995        7.9848464613        6.4220560066
  H        11.5075239707        8.7607054823        5.7570764475
  H        11.8435038832        7.0830420742        6.0362184616
  O        16.4069417839        6.0350073679        5.7968642853
  H        17.3690272447        5.7841177345        5.5818614130
  H        16.4879563542        7.0268206103        5.4070781999
  O        12.4856289226       -0.9459034990        7.6181363967
  H        11.5385744248       -0.8427098032        7.4264992894
  H        12.2527626217       -0.9456148787        8.6218095661
  O        19.3758688690        2.4673744652        9.0520221283
  H        18.9234695330        1.6721409887        9.3386039621
  H        19.9681673747        2.5404486569        9.8366881250
  O        20.5617223820        7.9457606707        5.3078274581
  H        20.8467756731        7.9220744930        4.3684778625
  H        20.1705280113        8.9147367821        5.3973789376
  O        14.1205031603        7.1448477958        3.3393076378
  H        14.7288919705        7.0572108570        2.5980938653
  H        13.3783961976        7.8995008151        3.1665906803
  O        11.9751619084        1.7254075020        8.9421896982
  H        12.1549788146        1.6814421808        9.9027081615
  H        11.0021922548        1.6940288509        8.8098186836
  O        14.1091421190        2.4035584624       10.1432402418
  H        14.5261373651        1.6433427558       10.6224701787
  H        14.7676020833        3.0356916242       10.4275661741
  O        16.1953235929        3.8410492916        9.2387399768
  H        16.9749819701        3.9397687535        8.6191629577
  H        15.7146792837        4.6973583130        9.2527624824
  O        14.3109640539        5.6988504825       10.3627115173
  H        14.6388254069        4.7544292319       10.3477367665
  H        14.6368874436        5.8292718015       11.2968691563
  O        21.5340447950        4.0096671705        9.5668599837
  H        22.1723911490        4.2784134928        8.8831932436
  H        22.0892002799        3.5538126830       10.1927718280
     166
 i =       92, time =       27.600, E =     -1043.3406799834
  C        27.7681796388        5.8980469742        6.3917152245
  O        28.0797174733        7.0504122069        6.9549900475
  O        28.3264661539        5.2311715793        5.4669301570
  C        26.2562568643        5.1598603840        6.6852790777
  H        26.4817830287        4.2413192001        6.2162751593
  H        26.1132957102        4.9089518309        7.7377455277
  C        25.2285663731        5.9149616616        5.7821812622
  H        24.2837493454        5.8743139356        6.1818124148
  H        25.4037646694        7.0400422104        6.0106513437
  C        25.3163917724        5.7470181029        4.1807701433
  H        26.2712664023        5.2362100011        3.9831169104
  C        25.0876915928        6.8777452799        3.2272030865
  O        24.5546653170        7.8435878030        3.6627551379
  O        25.4598168275        5.8934102125        1.7625322927
  C        24.2469290041        4.5740070828        3.8274747117
  H        24.3204499388        4.4074837164        2.7657807175
  H        24.7145280903        3.6825026541        4.2999202126
  C        22.7576604738        4.8195094993        4.2799680609
  H        22.6285361819        5.9508973279        4.2081583937
  C        22.6341613779        4.3949733269        5.9777042066
  O        21.7861149336        4.9895695055        6.6350589446
  O        23.3224599487        3.4103533258        6.1678833817
  C        21.8132542911        4.1120004439        3.3872539923
  H        22.1511567928        3.9770285288        2.3967417665
  H        21.6509398848        3.1541579690        3.9004101323
  C        20.5153322153        4.8762177925        3.2394625889
  H        20.3333298083        5.3201279820        4.1755490838
  C        20.8640957981        5.9441444562        2.2735340007
  O        21.3039813005        5.8695509644        1.1441151388
  O        20.4446219498        7.0455727407        2.8237361602
  C        19.1340976589        4.5070450993        2.7148797363
  H        19.3236606715        4.3467029030        1.6717525194
  H        18.4691552287        5.3914519496        2.8100610434
  C        18.5795198309        3.3626335139        3.6037633357
  H        19.1210429691        2.5004816081        3.3596510349
  C        18.6461150034        3.5400063203        5.0555929039
  O        18.4405876544        4.8035283605        5.2651231334
  O        18.6820308493        2.4795047523        5.7950482765
  C        17.0745394755        3.0985331339        3.2744982259
  H        16.9519306615        2.5052224451        2.3666051241
  H        16.8460510350        2.4040388878        4.0902968706
  C        16.2097438220        4.3500016698        3.1982635894
  H        16.8501119627        5.1148866794        3.5946302435
  C        15.9061624345        4.6462157592        1.7666277870
  O        16.3089036314        5.9055239147        1.6462788169
  O        15.3457469907        4.1080270008        0.8302064745
  C        14.8481582130        4.5262898751        4.0372506681
  H        15.3185369895        4.4893758589        5.1090399860
  H        14.5774544097        5.5737095878        4.0137203828
  C        14.2116338647        1.7506270629        3.9146700350
  O        14.2583086345        1.4711327984        2.7678868394
  O        14.5127436120        1.7348035958        5.1007738626
  C        13.8425474207        3.4225788464        3.5362236809
  H        14.0386564176        3.3300590669        2.4565091068
  C        12.3650671101        3.4978874198        3.7589314909
  H        11.9680176183        2.5905807928        3.2403187541
  H        12.0712263043        3.4312845127        4.7700361377
  C        11.6191869112        4.6266591195        3.3407054983
  H        11.7905107630        4.7351961766        2.2314466471
  C        11.9124593744        5.9510410767        4.1442625597
  O        12.2289999183        5.8632487109        5.4645188095
  O        11.6010303174        7.1086585756        3.8086863287
  C        10.1122864420        4.6286569276        3.4398313510
  H         9.7911082853        4.5616694321        4.5049022687
  H         9.8231074480        5.6593814983        3.0408051161
  C         9.5345887340        3.4887795986        2.7673123037
  H        10.0273527678        2.5715246541        3.1444587864
  C         9.9815565097        3.5509748589        1.2593610244
  O         9.8186638738        2.4695117518        0.5884491978
  O        10.4758865075        4.5639676450        0.6802651975
  C         8.0063211849        3.5032745359        2.7853656101
  H         7.6350295801        4.2361617284        2.0687268645
  H         7.7164128888        2.4383523632        2.4740844826
  C         7.2667983354        3.8592904977        4.0830779053
  H         7.5039881526        3.3895113984        5.0236327270
  C         7.4015124461        5.4081675279        4.2429580473
  O         7.0417160206        5.8773656940        3.1685214097
  O         7.6749822591        5.8843190768        5.3075833677
  C         5.7191706417        3.7368177348        3.9902803445
  H         5.4826286970        4.0400492066        2.9840893397
  H         5.3329291709        4.5280460529        4.6382644053
  C         5.3442949961        2.3282297136        4.2504439372
  H         6.1158188566        1.7225001787        3.6968705428
  C         5.4629473424        1.7376833555        5.8128659988
  O         6.0098585961        2.5351974692        6.5644133744
  O         5.0515740873        0.5089807708        6.0677980921
  C         3.9612652568        1.6336595640        3.7633673213
  H         3.8566728813        1.6705594609        2.7066680554
  H         4.1045511301        0.5352459525        4.0564928423
  C         2.7698413637        2.4840483966        4.3090211615
  H         3.2825267642        3.5149296866        4.1568526510
  C         1.6551501177        2.7563952046        3.2498365908
  O         1.9524636265        3.4138161662        2.1670165051
  O         0.4659271702        2.6938092891        3.5707100580
  C         2.3101542105        2.5134235158        5.8224324829
  H         2.3374043754        1.6223993964        6.3956032377
  H         2.9437135222        2.9394922288        6.5847564083
  H         1.2374513867        2.7582024948        5.8936545180
 Cu        19.9178512368        4.2554356976        6.9536317562
 Pb        13.3618991865        4.0108421942        6.3913714880
  O        20.8428989149        7.1450582604       10.6380035914
  H        20.9016149489        6.1307157884       10.4599643952
  H        20.7421995599        7.0393965519       11.6519671026
  O        18.7930849156        4.8208593408        8.8948714308
  H        19.5876155104        4.6234559155        9.4217428683
  H        18.9020734923        5.7175739306        8.4281821895
  O        14.8963014731        1.5371540692        7.5807035997
  H        14.9081074025        1.8684894013        8.4734733677
  H        14.9325198371        0.5350109251        7.6427536371
  O        12.0949703861        6.1427232036        8.1615902480
  H        12.7786466675        5.9842600453        8.8416107723
  H        12.1702128034        7.1011692253        7.8322879649
  O        19.6382922541        6.0665552919        7.0954072160
  H        20.3142649240        6.6092083926        7.6413912091
  H        19.5050001838        6.9573212920        6.4192708378
  O        21.0900040906        2.4895761280        6.7997941849
  H        22.0108557330        2.4643778943        6.4660018934
  H        20.9699527285        1.7284642543        7.4681890930
  O        18.1613662321        0.4496521110        5.0666704250
  H        18.3299494139       -0.5533701864        4.7224638548
  H        17.1398239178        0.4647704958        5.0069496805
  O        14.8129098563        5.8962497249        7.6785129450
  H        15.5722488336        5.8667185610        7.0168586180
  H        14.4990417400        6.9196129347        7.6189221251
  O        11.2365368336        1.6242604003        5.0436855429
  H        11.4064210986        0.5816810073        5.1604024883
  H        10.3681501634        1.7435562194        5.4534616624
  O        23.9959324316        4.8879299719        9.0683434019
  H        24.1112745392        4.7395731843        8.0620674080
  H        24.2471683823        5.8305064524        9.2343045940
  O         9.4777198949        4.6185003762        6.8496871599
  H         9.1802643289        3.8013724596        7.2661046179
  H         9.1270586670        4.6473185395        5.9142607523
  O        11.7164382387        7.9851271269        6.4254728843
  H        11.5206469948        8.7612983481        5.7658610462
  H        11.8699245944        7.0754911517        6.0401452272
  O        16.4077148516        6.0288138262        5.7956916681
  H        17.3727913122        5.7807163344        5.5845989894
  H        16.4877803990        7.0162001250        5.4140179925
  O        12.4867745688       -0.9432230336        7.6199826801
  H        11.5299756198       -0.8402649795        7.4277109163
  H        12.2589728909       -0.9191242785        8.6201970870
  O        19.3776362827        2.4681341594        9.0530940952
  H        18.9134918635        1.6774500928        9.3398976763
  H        19.9857565445        2.5232020180        9.8304036686
  O        20.5607617490        7.9490842683        5.3095878954
  H        20.8330386711        7.9186826751        4.3580734592
  H        20.1757457690        8.9143018587        5.4128462846
  O        14.1223950886        7.1392340631        3.3391483994
  H        14.7300282853        7.0549040886        2.5914806777
  H        13.3951319250        7.9053574783        3.1661708916
  O        11.9718471155        1.7217461395        8.9419466472
  H        12.1437254632        1.6846046267        9.8924171382
  H        11.0020006028        1.6972363241        8.7983921068
  O        14.1103567724        2.4088147946       10.1486270729
  H        14.5328727822        1.6488864529       10.6282111033
  H        14.7846956232        3.0318261391       10.4304194693
  O        16.1963620866        3.8407598846        9.2381280602
  H        16.9758660124        3.9426681234        8.6166147525
  H        15.7124744188        4.7009226648        9.2501861725
  O        14.3118874836        5.7044921270       10.3676566014
  H        14.6338349490        4.7620905308       10.3368612131
  H        14.6292024044        5.8264498212       11.3025659654
  O        21.5330509983        4.0088953165        9.5674960311
  H        22.1595059711        4.2705289573        8.8707680978
  H        22.0882384353        3.5617834160       10.1982141039
     166
 i =       93, time =       27.900, E =     -1043.3680040775
  C        27.7696990487        5.8974631043        6.3906151877
  O        28.0778521063        7.0510840809        6.9516608276
  O        28.3274443893        5.2318708020        5.4679679967
  C        26.2566195225        5.1580961884        6.6853873851
  H        26.4816775838        4.2476865100        6.2102508310
  H        26.1191181415        4.9121194104        7.7440840637
  C        25.2304334419        5.9112582142        5.7846200006
  H        24.2766745033        5.8747433407        6.1776556420
  H        25.4071443489        7.0325442633        6.0150368809
  C        25.3184299507        5.7487719909        4.1829502987
  H        26.2797983907        5.2490023965        3.9789862095
  C        25.0869115194        6.8809757748        3.2260212991
  O        24.5564470132        7.8509216898        3.6618896436
  O        25.4582700601        5.8890553169        1.7655002617
  C        24.2487292947        4.5747700980        3.8272148532
  H        24.3232130028        4.4070595286        2.7562307523
  H        24.7217207164        3.6857040894        4.3004307775
  C        22.7581411924        4.8183669735        4.2799032832
  H        22.6203040381        5.9458902175        4.2015503180
  C        22.6377689061        4.3967053652        5.9786252369
  O        21.7885398106        4.9889137138        6.6339308749
  O        23.3229529298        3.4129881941        6.1690825667
  C        21.8164616567        4.1078335766        3.3865316173
  H        22.1461624814        3.9745921183        2.3988194259
  H        21.6566079589        3.1472303534        3.8971324555
  C        20.5177180539        4.8745484199        3.2405256490
  H        20.3373733867        5.3135338567        4.1797137957
  C        20.8637075024        5.9380858744        2.2735891069
  O        21.3066251773        5.8665020477        1.1431066649
  O        20.4427703858        7.0422046371        2.8230021865
  C        19.1318815534        4.5083355800        2.7139928550
  H        19.3168937788        4.3539214116        1.6674729117
  H        18.4754695875        5.4021631917        2.8094453709
  C        18.5781928307        3.3611266848        3.6019018638
  H        19.1279408108        2.5042806743        3.3499688910
  C        18.6427565272        3.5357378509        5.0575304131
  O        18.4357386248        4.7992635292        5.2642335124
  O        18.6797247123        2.4773024881        5.7908912419
  C        17.0758020386        3.0989780885        3.2741224489
  H        16.9517953133        2.5030210927        2.3618894203
  H        16.8444323010        2.4021576458        4.0967604701
  C        16.2098903503        4.3509764446        3.1972781816
  H        16.8526238910        5.1261896729        3.5906340003
  C        15.9055036999        4.6431918097        1.7629418497
  O        16.3101366538        5.9041800987        1.6443503745
  O        15.3456935357        4.1053668272        0.8264366834
  C        14.8480291573        4.5283220116        4.0370426657
  H        15.3153377273        4.4995257257        5.1083621239
  H        14.5755836648        5.5690060161        4.0126900126
  C        14.2100140837        1.7542345763        3.9157146643
  O        14.2594886568        1.4876164896        2.7625540872
  O        14.5113996833        1.7362714685        5.1024223157
  C        13.8432659269        3.4230813105        3.5361941596
  H        14.0401763748        3.3307859271        2.4511544356
  C        12.3657767413        3.4959126490        3.7595908715
  H        11.9733280388        2.5878329422        3.2446386570
  H        12.0754820955        3.4285054629        4.7771502927
  C        11.6186267416        4.6221339040        3.3403304000
  H        11.7939559927        4.7322805639        2.2299121393
  C        11.9104489946        5.9552033652        4.1401125642
  O        12.2296455574        5.8691986333        5.4640677951
  O        11.6014498271        7.1066370267        3.8061667778
  C        10.1139607993        4.6280617919        3.4401965929
  H         9.7988147020        4.5553160761        4.5047132792
  H         9.8227722217        5.6651666826        3.0452009204
  C         9.5354955322        3.4893003088        2.7651324502
  H        10.0278131886        2.5706637152        3.1422565135
  C         9.9824948428        3.5579473738        1.2578162448
  O         9.8193454828        2.4727455568        0.5874695570
  O        10.4766186561        4.5670862134        0.6823153678
  C         8.0054448888        3.5072375455        2.7866244869
  H         7.6321098718        4.2389835315        2.0732335016
  H         7.7239119047        2.4442823343        2.4627060795
  C         7.2663288808        3.8577620598        4.0846311133
  H         7.4999193723        3.3930019757        5.0225499924
  C         7.3991331837        5.4090565512        4.2414087111
  O         7.0408717115        5.8762522744        3.1665839340
  O         7.6760710923        5.8821405019        5.3071452498
  C         5.7213110191        3.7376742423        3.9902899150
  H         5.4827862141        4.0352328060        2.9822940975
  H         5.3325628012        4.5248588150        4.6428544109
  C         5.3405979626        2.3274295760        4.2516912458
  H         6.1168523894        1.7163399753        3.7013399502
  C         5.4618708827        1.7367241801        5.8134930012
  O         6.0098734999        2.5376729513        6.5634433223
  O         5.0521343693        0.5077741838        6.0671242543
  C         3.9606185521        1.6369442577        3.7641959519
  H         3.8599175091        1.6747801815        2.7050664692
  H         4.1083756735        0.5361180795        4.0560945398
  C         2.7717785499        2.4838955499        4.3066317886
  H         3.2833978261        3.5160302647        4.1536916076
  C         1.6550155151        2.7558094849        3.2474051286
  O         1.9516666224        3.4132706626        2.1646924904
  O         0.4651089370        2.6964145098        3.5708456944
  C         2.3086852592        2.5175795545        5.8214061156
  H         2.3399999166        1.6204264093        6.4080464575
  H         2.9480527164        2.9582200546        6.5775733553
  H         1.2307303455        2.7632295196        5.8915862515
 Cu        19.9179156489        4.2552743271        6.9545352762
 Pb        13.3617429472        4.0107196124        6.3913941918
  O        20.8430046784        7.1493279564       10.6359609487
  H        20.8948930874        6.1352375387       10.4482237203
  H        20.7424223991        7.0328606719       11.6507214639
  O        18.7912206329        4.8187215949        8.8995162198
  H        19.5886018936        4.6193602505        9.4075640224
  H        18.8935025997        5.7177781508        8.4343315087
  O        14.8984665570        1.5273319382        7.5807504926
  H        14.9044812999        1.8395605929        8.4829099477
  H        14.9248551091        0.5304993691        7.6539221681
  O        12.0965338909        6.1422391299        8.1654652451
  H        12.7742359156        5.9827983548        8.8481358294
  H        12.1679179846        7.0954264150        7.8436051949
  O        19.6358362202        6.0599056933        7.0945818614
  H        20.3031443435        6.6033505010        7.6440099552
  H        19.5076138630        6.9526103938        6.4225809588
  O        21.0912870419        2.4933684984        6.7961862951
  H        22.0114679716        2.4620263530        6.4630467321
  H        20.9775714845        1.7238554037        7.4680283317
  O        18.1603636493        0.4475767709        5.0643515009
  H        18.3229962903       -0.5630755463        4.7270203845
  H        17.1385228464        0.4632898209        5.0148117118
  O        14.8127589157        5.8974687875        7.6777623318
  H        15.5749254566        5.8640978526        7.0221438620
  H        14.5024786189        6.9150804966        7.6252513417
  O        11.2348193502        1.6186385153        5.0454151801
  H        11.3993385970        0.5860277796        5.1582333246
  H        10.3660051983        1.7388154181        5.4501533194
  O        23.9978161580        4.8867747024        9.0677323742
  H        24.1102266139        4.7396744138        8.0780839454
  H        24.2421244710        5.8220826669        9.2256788592
  O         9.4756364627        4.6157143209        6.8504058214
  H         9.1749749674        3.7909786212        7.2759026053
  H         9.1228168612        4.6348021737        5.9018609487
  O        11.7151273666        7.9854599320        6.4291984773
  H        11.5311813360        8.7611843544        5.7766774865
  H        11.8950230148        7.0690740006        6.0425674314
  O        16.4083814519        6.0233746074        5.7942727527
  H        17.3785866360        5.7768291542        5.5873055879
  H        16.4877833434        7.0031684208        5.4216232827
  O        12.4880219896       -0.9393027955        7.6222412748
  H        11.5225496149       -0.8386097918        7.4292464259
  H        12.2663997050       -0.8905197386        8.6170493365
  O        19.3796958822        2.4688469970        9.0539157921
  H        18.9008409110        1.6814120293        9.3413588322
  H        20.0023594370        2.5049745352        9.8224030277
  O        20.5597857241        7.9525447056        5.3111363499
  H        20.8170979739        7.9134547745        4.3468303953
  H        20.1854352525        8.9155124833        5.4281354859
  O        14.1244317021        7.1334549695        3.3385391490
  H        14.7296644604        7.0581569028        2.5829408563
  H        13.4152811336        7.9097551403        3.1682209928
  O        11.9678723023        1.7180226808        8.9422345821
  H        12.1330950427        1.6871248539        9.8806718722
  H        11.0003458207        1.7008308715        8.7874471482
  O        14.1115448549        2.4137937944       10.1546702240
  H        14.5394634273        1.6543052654       10.6330450761
  H        14.8025865700        3.0329382154       10.4338381576
  O        16.1981107374        3.8407795607        9.2378763535
  H        16.9749780263        3.9471826059        8.6147355050
  H        15.7090181900        4.7005774673        9.2460338732
  O        14.3124833770        5.7109444375       10.3728401858
  H        14.6308175740        4.7688295145       10.3239084332
  H        14.6218027479        5.8246027872       11.3095516996
  O        21.5316531609        4.0088120514        9.5683808079
  H        22.1445980056        4.2650525137        8.8581212642
  H        22.0893523806        3.5692259091       10.2047586187
     166
 i =       94, time =       28.200, E =     -1043.3928506818
  C        27.7707743661        5.8974408009        6.3895990569
  O        28.0758003933        7.0517932308        6.9482401992
  O        28.3282146159        5.2325094981        5.4689657016
  C        26.2571375268        5.1568530355        6.6859083202
  H        26.4812213399        4.2535004474        6.2041769912
  H        26.1261061294        4.9174141877        7.7494208800
  C        25.2328201617        5.9072194480        5.7859448740
  H        24.2659194130        5.8737529890        6.1739608213
  H        25.4119811671        7.0268486278        6.0173542758
  C        25.3209979243        5.7509788410        4.1844675030
  H        26.2880692595        5.2616599868        3.9761553806
  C        25.0856958141        6.8840447923        3.2244057481
  O        24.5578536522        7.8584590539        3.6611962871
  O        25.4569539557        5.8845546190        1.7686540265
  C        24.2508771124        4.5751906775        3.8267755941
  H        24.3250270157        4.4082111996        2.7450773613
  H        24.7278844941        3.6895659522        4.3008452377
  C        22.7592910316        4.8165618251        4.2802228041
  H        22.6105653488        5.9446072940        4.1955254511
  C        22.6411693879        4.3987749077        5.9794634630
  O        21.7908486605        4.9878716467        6.6327794247
  O        23.3235069496        3.4157499281        6.1703738931
  C        21.8193286987        4.1031113410        3.3857486382
  H        22.1403983615        3.9765271996        2.4015255754
  H        21.6615837490        3.1403464244        3.8933011079
  C        20.5204691760        4.8727781550        3.2417852818
  H        20.3413130811        5.3063704157        4.1824800284
  C        20.8634331780        5.9320822235        2.2738023338
  O        21.3091406003        5.8629996179        1.1426681031
  O        20.4403459458        7.0387631087        2.8222853822
  C        19.1297543888        4.5090407726        2.7130665889
  H        19.3106512119        4.3622687685        1.6611016945
  H        18.4811817867        5.4159803202        2.8094143849
  C        18.5769742021        3.3603107156        3.5998283919
  H        19.1345063847        2.5080290957        3.3401257850
  C        18.6391146799        3.5317307259        5.0598008041
  O        18.4310088550        4.7944621807        5.2634177088
  O        18.6780507098        2.4756730553        5.7868134001
  C        17.0774640627        3.0995612882        3.2740095111
  H        16.9502923998        2.5015277208        2.3565672661
  H        16.8439395818        2.4020453796        4.1028378519
  C        16.2098156544        4.3523355427        3.1967299170
  H        16.8553981037        5.1365364333        3.5838305802
  C        15.9037851644        4.6403605666        1.7596382765
  O        16.3116694912        5.9034494027        1.6421878346
  O        15.3454313933        4.1025228443        0.8222510497
  C        14.8477986459        4.5303645454        4.0371630674
  H        15.3124618806        4.5090278020        5.1076260956
  H        14.5728542419        5.5648645428        4.0114581147
  C        14.2087900561        1.7575885226        3.9175330795
  O        14.2610833232        1.5049242829        2.7569892980
  O        14.5100649861        1.7378208309        5.1035623855
  C        13.8437246181        3.4236259417        3.5363103617
  H        14.0403706327        3.3330208509        2.4467872007
  C        12.3667459299        3.4941401023        3.7600019557
  H        11.9801278634        2.5867143894        3.2485872095
  H        12.0800049839        3.4231907763        4.7864533579
  C        11.6180413716        4.6185969260        3.3399481633
  H        11.7967161561        4.7291499159        2.2256760121
  C        11.9084481594        5.9591635639        4.1358016808
  O        12.2305699988        5.8753486121        5.4643521153
  O        11.6028123528        7.1042987838        3.8036562003
  C        10.1153090884        4.6277128025        3.4406370069
  H         9.8070030394        4.5500099124        4.5075750910
  H         9.8196121939        5.6697815637        3.0499113246
  C         9.5358730674        3.4906248363        2.7635881492
  H        10.0277281785        2.5687054130        3.1386675004
  C         9.9829022707        3.5642990557        1.2560941175
  O         9.8198938016        2.4764598927        0.5861412508
  O        10.4773672117        4.5706854852        0.6838140758
  C         8.0049724441        3.5103854727        2.7886685354
  H         7.6295143252        4.2417563014        2.0783088391
  H         7.7322645736        2.4523081583        2.4523122642
  C         7.2664903755        3.8562482325        4.0856160037
  H         7.4990833487        3.3947030914        5.0227889937
  C         7.3974430419        5.4103476752        4.2411002577
  O         7.0401591392        5.8750229352        3.1647418272
  O         7.6774165722        5.8805703899        5.3069918851
  C         5.7230512582        3.7381881490        3.9900308095
  H         5.4833653574        4.0305526462        2.9801659965
  H         5.3295197403        4.5249433193        4.6483211409
  C         5.3371107592        2.3266232768        4.2522685243
  H         6.1171372368        1.7105649923        3.7084748784
  C         5.4609278644        1.7355480866        5.8149763241
  O         6.0098973228        2.5408258994        6.5625518725
  O         5.0530114877        0.5067300310        6.0664995656
  C         3.9604986152        1.6401944116        3.7648203727
  H         3.8606392662        1.6786804131        2.7034083127
  H         4.1084934433        0.5356780056        4.0562345542
  C         2.7742626798        2.4836932735        4.3042406199
  H         3.2843112225        3.5163538495        4.1503138169
  C         1.6545929856        2.7554955159        3.2449609603
  O         1.9507194359        3.4123409011        2.1624128362
  O         0.4642866626        2.6986553319        3.5711388130
  C         2.3076090793        2.5219690236        5.8203795553
  H         2.3423087275        1.6162067387        6.4191324418
  H         2.9538016763        2.9786521407        6.5678461501
  H         1.2211948820        2.7695035481        5.8888268097
 Cu        19.9176316540        4.2554614309        6.9555929390
 Pb        13.3613600578        4.0106293647        6.3914358712
  O        20.8431063215        7.1524321685       10.6336169826
  H        20.8894928123        6.1384225103       10.4356321494
  H        20.7423765835        7.0271053246       11.6510082183
  O        18.7891570032        4.8167929017        8.9038095225
  H        19.5911678692        4.6141154031        9.3945728189
  H        18.8822674965        5.7202901656        8.4393241190
  O        14.9006499854        1.5184311512        7.5805488680
  H        14.8975322237        1.8073643626        8.4934978397
  H        14.9199699167        0.5250364377        7.6622921171
  O        12.0978250505        6.1411713846        8.1690278841
  H        12.7699339319        5.9805975661        8.8580341278
  H        12.1653034279        7.0896583091        7.8549881429
  O        19.6339407189        6.0527727197        7.0935427338
  H        20.2918923261        6.5958764051        7.6480305247
  H        19.5095876401        6.9484268728        6.4247774933
  O        21.0927012827        2.4969921575        6.7923096598
  H        22.0156723905        2.4608508125        6.4625026785
  H        20.9843290116        1.7206283838        7.4667723150
  O        18.1601177274        0.4462763266        5.0615825651
  H        18.3149573071       -0.5742371966        4.7287708672
  H        17.1371338367        0.4624842846        5.0227767460
  O        14.8122484627        5.8985912525        7.6773162208
  H        15.5782400223        5.8600900056        7.0279272128
  H        14.5081884724        6.9116043292        7.6313883225
  O        11.2324617028        1.6124351214        5.0474577740
  H        11.3904272336        0.5890255079        5.1585889694
  H        10.3610705998        1.7329740148        5.4495267088
  O        24.0006913870        4.8858367327        9.0674165053
  H        24.1082342237        4.7406021031        8.0949188911
  H        24.2349703808        5.8134942859        9.2166752501
  O         9.4739984456        4.6120665037        6.8509944117
  H         9.1696624612        3.7830364084        7.2857968851
  H         9.1198724969        4.6219488134        5.8912299252
  O        11.7136062156        7.9856332730        6.4330152998
  H        11.5421966262        8.7606992115        5.7914262607
  H        11.9206953041        7.0618977390        6.0454040974
  O        16.4087010251        6.0179060505        5.7930764398
  H        17.3853621509        5.7711415624        5.5870855846
  H        16.4882651938        6.9902450174        5.4301044527
  O        12.4893302401       -0.9350198580        7.6246688109
  H        11.5150639677       -0.8380491953        7.4301755599
  H        12.2747286551       -0.8610214597        8.6134025214
  O        19.3812883938        2.4699851947        9.0547753710
  H        18.8885829850        1.6844721424        9.3419866421
  H        20.0192256469        2.4886637732        9.8143473307
  O        20.5584177873        7.9556158604        5.3124167429
  H        20.8001489189        7.9113495729        4.3362951069
  H        20.1967763830        8.9147170994        5.4443237179
  O        14.1263073439        7.1269764493        3.3380371362
  H        14.7293900703        7.0628084224        2.5717642252
  H        13.4341230237        7.9109681171        3.1721186100
  O        11.9630484887        1.7141170441        8.9430506941
  H        12.1214920992        1.6916632286        9.8706508846
  H        10.9984818359        1.7049926846        8.7785550745
  O        14.1133947123        2.4189765805       10.1610495486
  H        14.5460948330        1.6588260514       10.6351137947
  H        14.8196003672        3.0353422014       10.4377133952
  O        16.1997308225        3.8404044044        9.2367195012
  H        16.9712141301        3.9507662570        8.6110431324
  H        15.7046533284        4.6983635555        9.2409028514
  O        14.3126874161        5.7173825207       10.3776289992
  H        14.6295307649        4.7751920490       10.3107169489
  H        14.6159049313        5.8190087808       11.3145492676
  O        21.5305576589        4.0083705647        9.5689672242
  H        22.1317670339        4.2593427556        8.8422492719
  H        22.0933386933        3.5759203227       10.2098201446
     166
 i =       95, time =       28.500, E =     -1043.4154924149
  C        27.7721390554        5.8969690268        6.3885945133
  O        28.0742697839        7.0517178938        6.9448065348
  O        28.3295394054        5.2340317821        5.4699027079
  C        26.2579334184        5.1562899937        6.6863512577
  H        26.4822421235        4.2568036018        6.1999943145
  H        26.1321663205        4.9243040001        7.7554793523
  C        25.2351101205        5.9028904254        5.7873557093
  H        24.2521456950        5.8731315001        6.1703068085
  H        25.4165529286        7.0213881345        6.0216319283
  C        25.3231990467        5.7542928936        4.1858774003
  H        26.2976083271        5.2746749651        3.9753877507
  C        25.0844324508        6.8869465077        3.2234595511
  O        24.5594055802        7.8661573258        3.6607432186
  O        25.4548784049        5.8801913406        1.7711706054
  C        24.2534637309        4.5758719767        3.8255782055
  H        24.3274156579        4.4101043583        2.7346662892
  H        24.7338316762        3.6934269932        4.3022560253
  C        22.7609438995        4.8153480392        4.2809923435
  H        22.5987794408        5.9418337623        4.1889842561
  C        22.6448838891        4.4002543770        5.9793726668
  O        21.7927724232        4.9871044897        6.6321043824
  O        23.3249041796        3.4179655938        6.1714040428
  C        21.8215946983        4.0988953798        3.3851405677
  H        22.1359039081        3.9763414158        2.4027783622
  H        21.6685869190        3.1342872259        3.8915613830
  C        20.5223303104        4.8703978020        3.2432438759
  H        20.3436724502        5.2988420345        4.1870260506
  C        20.8638453296        5.9271809928        2.2738980827
  O        21.3113021020        5.8594819195        1.1422654054
  O        20.4384082360        7.0348202855        2.8215313009
  C        19.1280205182        4.5098014479        2.7126128785
  H        19.3036857339        4.3703050300        1.6534756265
  H        18.4874776139        5.4284960404        2.8098754808
  C        18.5756761395        3.3603533063        3.5976254902
  H        19.1437069607        2.5112026266        3.3311039111
  C        18.6357879949        3.5271427849        5.0618029344
  O        18.4266186025        4.7893229603        5.2628842901
  O        18.6757298674        2.4744000309        5.7826186742
  C        17.0789676892        3.0995993717        3.2733828628
  H        16.9489683738        2.4999920577        2.3504802618
  H        16.8401596219        2.4042254589        4.1069331087
  C        16.2095436415        4.3529145002        3.1964258871
  H        16.8582812570        5.1436506600        3.5741454022
  C        15.9021893321        4.6381996676        1.7564178312
  O        16.3134953710        5.9025366872        1.6401618838
  O        15.3445452809        4.1004918099        0.8181823573
  C        14.8476914806        4.5314099734        4.0373087068
  H        15.3064164225        4.5183365168        5.1060641153
  H        14.5692488180        5.5610419133        4.0077023732
  C        14.2067281098        1.7612075711        3.9183993130
  O        14.2620541814        1.5228104936        2.7513289595
  O        14.5083993115        1.7392082857        5.1043622930
  C        13.8440932732        3.4246826135        3.5368313321
  H        14.0393252366        3.3385848910        2.4427449617
  C        12.3677470617        3.4928398920        3.7606389655
  H        11.9825761095        2.5860448078        3.2539122010
  H        12.0843826531        3.4160057377        4.7974403435
  C        11.6178152792        4.6154274277        3.3398769825
  H        11.7991758288        4.7256001232        2.2249443264
  C        11.9069610438        5.9625548283        4.1319893121
  O        12.2320382135        5.8807817279        5.4644160142
  O        11.6030517350        7.1009543734        3.8017044249
  C        10.1165856859        4.6264897048        3.4409264246
  H         9.8163364369        4.5408950573        4.5085730025
  H         9.8163029183        5.6718723834        3.0555791101
  C         9.5364985517        3.4918619904        2.7623033783
  H        10.0270664164        2.5665053021        3.1377349796
  C         9.9827241211        3.5710136297        1.2542152886
  O         9.8200847275        2.4804987425        0.5850898009
  O        10.4773632842        4.5738782065        0.6859770953
  C         8.0037869780        3.5128546385        2.7908951481
  H         7.6260700425        4.2462798500        2.0804497484
  H         7.7392571375        2.4629471452        2.4432261176
  C         7.2667166905        3.8547402877        4.0864993406
  H         7.5005934060        3.3977190834        5.0228361065
  C         7.3958349938        5.4117052960        4.2405928726
  O         7.0398130228        5.8738225672        3.1625677633
  O         7.6788394106        5.8788335481        5.3073450482
  C         5.7237802807        3.7388130657        3.9908962112
  H         5.4813400827        4.0262268000        2.9745715829
  H         5.3234221171        4.5233970182        4.6505941610
  C         5.3338918985        2.3260654369        4.2529603149
  H         6.1206550830        1.7036218441        3.7153049164
  C         5.4605567564        1.7337111693        5.8165034403
  O         6.0099780686        2.5437349084        6.5616725474
  O         5.0545392136        0.5051248436        6.0659582962
  C         3.9607018337        1.6436068135        3.7654602298
  H         3.8605389198        1.6845759936        2.7012531741
  H         4.1088549712        0.5341477480        4.0553553652
  C         2.7760551609        2.4843847528        4.3018383049
  H         3.2856682212        3.5153464961        4.1463878619
  C         1.6547784918        2.7549614780        3.2425902003
  O         1.9499948224        3.4119665738        2.1606521577
  O         0.4636066112        2.7001642201        3.5712389298
  C         2.3064605017        2.5260109939        5.8197704783
  H         2.3449002781        1.6120704713        6.4306919563
  H         2.9575768141        2.9984031327        6.5568366251
  H         1.2124885166        2.7769258972        5.8839839066
 Cu        19.9174518767        4.2552535743        6.9564999023
 Pb        13.3609573822        4.0106063809        6.3914822478
  O        20.8436709710        7.1559899863       10.6318591305
  H        20.8870566804        6.1422377312       10.4234780776
  H        20.7401971395        7.0210498745       11.6474307559
  O        18.7866928129        4.8146379851        8.9078725088
  H        19.5951106804        4.6064302159        9.3844111080
  H        18.8706734812        5.7220127588        8.4441098248
  O        14.9029221773        1.5105119660        7.5812954838
  H        14.8902090565        1.7742180692        8.5062542641
  H        14.9138803219        0.5198847434        7.6707324608
  O        12.0992764897        6.1403554563        8.1727583983
  H        12.7691909936        5.9779199484        8.8673218301
  H        12.1617558200        7.0823349412        7.8666020083
  O        19.6324612009        6.0452818341        7.0925356987
  H        20.2753877102        6.5905461817        7.6510181155
  H        19.5104810051        6.9460500152        6.4304430529
  O        21.0936656153        2.5003281426        6.7891515084
  H        22.0186587658        2.4631234761        6.4607740524
  H        20.9902329761        1.7164852292        7.4620754153
  O        18.1606262050        0.4449731915        5.0589667380
  H        18.3055210225       -0.5838478374        4.7284571299
  H        17.1350102584        0.4612000017        5.0326656432
  O        14.8117685115        5.8997200065        7.6778288365
  H        15.5822728035        5.8569245845        7.0343298091
  H        14.5135447799        6.9083814095        7.6383448747
  O        11.2300045314        1.6064085591        5.0494860089
  H        11.3825227193        0.5899498617        5.1600864917
  H        10.3560689080        1.7271433265        5.4474912956
  O        24.0036219593        4.8849265416        9.0668649996
  H        24.1055269921        4.7416960738        8.1109226587
  H        24.2269915528        5.8063909884        9.2109659161
  O         9.4725692461        4.6087037394        6.8513663012
  H         9.1637314913        3.7773709571        7.2952419373
  H         9.1152713781        4.6064859412        5.8838844336
  O        11.7123855349        7.9865574308        6.4367919694
  H        11.5542906462        8.7600999956        5.8041548712
  H        11.9454011524        7.0555788675        6.0503543559
  O        16.4088406736        6.0122417534        5.7916534118
  H        17.3907750857        5.7640360613        5.5900237390
  H        16.4873461801        6.9796408182        5.4402142137
  O        12.4914409337       -0.9302052797        7.6272918637
  H        11.5103524945       -0.8385483746        7.4305065139
  H        12.2825529468       -0.8309204650        8.6062110477
  O        19.3830566231        2.4713746207        9.0553569105
  H        18.8760095183        1.6863119070        9.3412605809
  H        20.0363888571        2.4743556806        9.8061640036
  O        20.5570248060        7.9585622223        5.3137188692
  H        20.7823684462        7.9123488580        4.3247322931
  H        20.2097940599        8.9139430501        5.4596243396
  O        14.1279175338        7.1202753576        3.3376738786
  H        14.7278792120        7.0653296653        2.5604841921
  H        13.4546273684        7.9094689739        3.1759677638
  O        11.9580315184        1.7108282020        8.9436917293
  H        12.1096749509        1.6973438094        9.8634394293
  H        10.9926857821        1.7104233661        8.7713475453
  O        14.1151503630        2.4244796027       10.1677293444
  H        14.5542413962        1.6619672877       10.6356450383
  H        14.8337760096        3.0370190217       10.4457287668
  O        16.2016826049        3.8401182149        9.2359443024
  H        16.9699467732        3.9553319819        8.6087164324
  H        15.7021385115        4.6975858947        9.2358741911
  O        14.3126927810        5.7237897001       10.3826565541
  H        14.6260585197        4.7815535581       10.2994677938
  H        14.6093083729        5.8141673342       11.3165155006
  O        21.5294595271        4.0079261646        9.5695875167
  H        22.1208978699        4.2515712870        8.8259022417
  H        22.0945228352        3.5829917809       10.2140854378
     166
 i =       96, time =       28.800, E =     -1043.4350667593
  C        27.7723046215        5.8962879786        6.3877318188
  O        28.0730934332        7.0512342503        6.9420752054
  O        28.3304381098        5.2354330932        5.4708504461
  C        26.2588429994        5.1560500991        6.6863133861
  H        26.4840363206        4.2603633157        6.1938032371
  H        26.1360626118        4.9328607162        7.7604343986
  C        25.2381388951        5.8989646557        5.7893224137
  H        24.2393042147        5.8698451427        6.1685627440
  H        25.4217997814        7.0149449254        6.0287269578
  C        25.3261921498        5.7575297732        4.1871865482
  H        26.3058643737        5.2878748648        3.9694896387
  C        25.0829752489        6.8900530848        3.2231284872
  O        24.5613053784        7.8745835410        3.6601462834
  O        25.4532913771        5.8758990802        1.7738797286
  C        24.2566743073        4.5763810718        3.8245509991
  H        24.3314207021        4.4111711576        2.7261599322
  H        24.7369109594        3.6950930315        4.3041713569
  C        22.7620480333        4.8146518561        4.2809939996
  H        22.5856287236        5.9373687576        4.1847983139
  C        22.6477797573        4.4022171814        5.9784964177
  O        21.7942699307        4.9860001121        6.6317754089
  O        23.3260091521        3.4205789301        6.1727234495
  C        21.8240011689        4.0938704860        3.3849378251
  H        22.1323754846        3.9746003896        2.4013318713
  H        21.6770046772        3.1271008949        3.8888049956
  C        20.5234740344        4.8676920054        3.2447151059
  H        20.3467244599        5.2942126785        4.1901224084
  C        20.8633161025        5.9232554205        2.2745388556
  O        21.3136189638        5.8558628364        1.1422006657
  O        20.4362606656        7.0310214238        2.8215627544
  C        19.1265325819        4.5106612508        2.7121457382
  H        19.2942800765        4.3776261117        1.6457575966
  H        18.4971924099        5.4391465285        2.8100974642
  C        18.5737449626        3.3609799432        3.5949516950
  H        19.1519040465        2.5119186673        3.3224553958
  C        18.6325854158        3.5219293503        5.0642297145
  O        18.4220859554        4.7846970718        5.2623190994
  O        18.6739031127        2.4739825270        5.7783291213
  C        17.0806411693        3.0998819508        3.2732737500
  H        16.9501307778        2.4996476385        2.3429100170
  H        16.8365598109        2.4058052369        4.1108585480
  C        16.2092526929        4.3538997858        3.1957245692
  H        16.8617516202        5.1514580814        3.5649457189
  C        15.9012155308        4.6365534081        1.7532978171
  O        16.3148591982        5.9014960722        1.6378411595
  O        15.3431063685        4.0988141812        0.8147911444
  C        14.8472908311        4.5319171485        4.0379647732
  H        15.2992288625        4.5297452127        5.1043781362
  H        14.5626392115        5.5582191953        4.0040740394
  C        14.2056255028        1.7653431617        3.9195393981
  O        14.2630303977        1.5409168801        2.7457894182
  O        14.5066731659        1.7406932984        5.1054168301
  C        13.8448368270        3.4251702046        3.5374824659
  H        14.0377409928        3.3442392748        2.4418178361
  C        12.3691325301        3.4917247231        3.7617042619
  H        11.9865946260        2.5840981517        3.2618303744
  H        12.0884631078        3.4072704189        4.8055623147
  C        11.6178827156        4.6130189460        3.3400810622
  H        11.8031530638        4.7220657064        2.2244522902
  C        11.9054317503        5.9662414106        4.1291005763
  O        12.2342763057        5.8861606124        5.4643454399
  O        11.6033483740        7.0976992499        3.7997715872
  C        10.1171308246        4.6248479388        3.4406434046
  H         9.8267991305        4.5336097191        4.5083279007
  H         9.8135726186        5.6717500599        3.0629240430
  C         9.5362821148        3.4933892578        2.7604910211
  H        10.0244546477        2.5645524157        3.1373855224
  C         9.9826408942        3.5773441224        1.2525559451
  O         9.8197399225        2.4847309196        0.5841313996
  O        10.4770854911        4.5768810496        0.6879517452
  C         8.0035180352        3.5151702066        2.7929871675
  H         7.6265839155        4.2513062594        2.0841181928
  H         7.7471981524        2.4730480008        2.4341597243
  C         7.2663299485        3.8535696829        4.0872899562
  H         7.5044575202        3.3998677659        5.0235544897
  C         7.3947370402        5.4120295571        4.2400475352
  O         7.0389248513        5.8730164073        3.1604064550
  O         7.6797087808        5.8774289359        5.3074562360
  C         5.7244172243        3.7400182463        3.9914236421
  H         5.4766743386        4.0229206869        2.9704728897
  H         5.3190286442        4.5250276186        4.6548772353
  C         5.3306207349        2.3256553666        4.2545225540
  H         6.1242264863        1.6949031033        3.7239159148
  C         5.4597979917        1.7317030206        5.8180304205
  O         6.0100849685        2.5468297947        6.5608921354
  O         5.0557191661        0.5031147248        6.0652020007
  C         3.9608936576        1.6461295253        3.7663320163
  H         3.8621475976        1.6873154052        2.6975897348
  H         4.1091247407        0.5311103628        4.0570912874
  C         2.7778160756        2.4845004255        4.2996864003
  H         3.2871071940        3.5140353428        4.1452971625
  C         1.6543047054        2.7546090888        3.2399308568
  O         1.9489360056        3.4110077041        2.1591164279
  O         0.4624060449        2.7018545507        3.5715490517
  C         2.3051336640        2.5298765221        5.8186466882
  H         2.3453218551        1.6072334467        6.4423984388
  H         2.9627461743        3.0210959362        6.5460421009
  H         1.2041277832        2.7858983425        5.8817176937
 Cu        19.9171755936        4.2549950719        6.9577427983
 Pb        13.3606349520        4.0104992895        6.3914886008
  O        20.8442307713        7.1588987072       10.6296556099
  H        20.8834262018        6.1471814860       10.4125399447
  H        20.7371326345        7.0169947193       11.6432164005
  O        18.7832410975        4.8126269382        8.9119190142
  H        19.5990710387        4.6012318122        9.3766322039
  H        18.8624085108        5.7262053795        8.4484968001
  O        14.9055944964        1.5031596217        7.5819393747
  H        14.8818085962        1.7410936042        8.5164361761
  H        14.9079254680        0.5168977107        7.6802224493
  O        12.1008271756        6.1391402773        8.1763235087
  H        12.7660662970        5.9763246879        8.8788297849
  H        12.1569446539        7.0741110488        7.8787801752
  O        19.6314053551        6.0383017137        7.0916426369
  H        20.2578995731        6.5865384948        7.6545938237
  H        19.5109606199        6.9412380837        6.4357782066
  O        21.0946722880        2.5033079197        6.7863285259
  H        22.0201623838        2.4656028377        6.4577931536
  H        20.9963413190        1.7127094426        7.4585009457
  O        18.1612841145        0.4447548755        5.0560018073
  H        18.2993378147       -0.5950597136        4.7289222203
  H        17.1339770050        0.4613746107        5.0411066126
  O        14.8115456031        5.9006953491        7.6780328466
  H        15.5859328541        5.8558429361        7.0417685287
  H        14.5191069490        6.9079620706        7.6434198429
  O        11.2278272528        1.6007325117        5.0511516341
  H        11.3728250379        0.5906186801        5.1604745340
  H        10.3512145246        1.7188813353        5.4424504414
  O        24.0066486715        4.8840977640        9.0666790024
  H        24.1004284215        4.7439731154        8.1266194330
  H        24.2204578357        5.8025895525        9.2049396365
  O         9.4708978499        4.6053619227        6.8525566751
  H         9.1561282629        3.7743233173        7.3022902508
  H         9.1104619374        4.5885905092        5.8779915241
  O        11.7115641912        7.9869679050        6.4403467504
  H        11.5630247596        8.7615248122        5.8145837584
  H        11.9679283249        7.0503554467        6.0559250353
  O        16.4090018597        6.0062971260        5.7904291753
  H        17.3975535033        5.7590107131        5.5958130560
  H        16.4854430923        6.9695762462        5.4514451723
  O        12.4935979554       -0.9251509637        7.6303847307
  H        11.5074188341       -0.8400044676        7.4276543319
  H        12.2897918600       -0.8003849591        8.5996164941
  O        19.3850623204        2.4738088576        9.0562692651
  H        18.8652177867        1.6861968162        9.3389446184
  H        20.0525080481        2.4612288666        9.7970131097
  O        20.5554269212        7.9608538515        5.3151535780
  H        20.7667576529        7.9157112797        4.3128132325
  H        20.2240460453        8.9120737000        5.4743058008
  O        14.1293888709        7.1132395418        3.3367673379
  H        14.7271152031        7.0688911842        2.5483826876
  H        13.4771060576        7.9081684605        3.1840576611
  O        11.9528345399        1.7076996663        8.9437843281
  H        12.0972151525        1.7026778423        9.8594587062
  H        10.9886544637        1.7168503407        8.7659254170
  O        14.1166408451        2.4300652639       10.1750825605
  H        14.5609284599        1.6664692596       10.6373190806
  H        14.8483050400        3.0348938250       10.4520226761
  O        16.2039232303        3.8398041698        9.2352740357
  H        16.9700284354        3.9618633134        8.6083333654
  H        15.7009900545        4.6956587027        9.2316043996
  O        14.3128250539        5.7299330118       10.3876271721
  H        14.6217603352        4.7889999674       10.2869260795
  H        14.6024538608        5.8073721539       11.3179095547
  O        21.5282558071        4.0076464876        9.5708363165
  H        22.1115283972        4.2427620745        8.8108017095
  H        22.0954586755        3.5902303950       10.2175778871
     166
 i =       97, time =       29.100, E =     -1043.4533178113
  C        27.7723186605        5.8961499484        6.3870522348
  O        28.0717447242        7.0509414274        6.9394219824
  O        28.3325312235        5.2367206809        5.4715051236
  C        26.2603477460        5.1558458093        6.6859486547
  H        26.4873839566        4.2642770185        6.1863191701
  H        26.1392128417        4.9424683636        7.7661618628
  C        25.2408001396        5.8958706067        5.7913411330
  H        24.2227306093        5.8648462406        6.1676286128
  H        25.4251499355        7.0066932944        6.0362524759
  C        25.3291748971        5.7598956900        4.1884213168
  H        26.3154518686        5.3021201736        3.9640825758
  C        25.0813778694        6.8933742190        3.2227999632
  O        24.5633450408        7.8833754381        3.6594932593
  O        25.4521145631        5.8720112454        1.7767414663
  C        24.2598745507        4.5765413402        3.8225738628
  H        24.3312160347        4.4136914194        2.7183420695
  H        24.7407711746        3.6962320464        4.3047725121
  C        22.7626520460        4.8135874960        4.2822889625
  H        22.5741409384        5.9325324163        4.1807609303
  C        22.6500877420        4.4043407657        5.9766090915
  O        21.7959952815        4.9846438162        6.6316412625
  O        23.3273467117        3.4230111585        6.1739244561
  C        21.8256853099        4.0895585982        3.3850391922
  H        22.1284770217        3.9714954007        2.3987628035
  H        21.6853669477        3.1184715544        3.8848215446
  C        20.5241742938        4.8653956848        3.2465998033
  H        20.3505326806        5.2920286759        4.1930015314
  C        20.8621794705        5.9196583059        2.2758439514
  O        21.3157413960        5.8532427604        1.1414803718
  O        20.4340277155        7.0275792364        2.8214223275
  C        19.1246933190        4.5115635006        2.7115070046
  H        19.2832985268        4.3848339305        1.6391726354
  H        18.5076274944        5.4475612757        2.8117320153
  C        18.5727948198        3.3614687935        3.5915524764
  H        19.1602511249        2.5102144633        3.3156720992
  C        18.6292066216        3.5167534437        5.0660594111
  O        18.4180515755        4.7796690263        5.2615585504
  O        18.6720244951        2.4742842533        5.7740131824
  C        17.0830483558        3.1002812644        3.2738192353
  H        16.9518492866        2.5007720285        2.3338469408
  H        16.8309186534        2.4091786222        4.1121166541
  C        16.2097433742        4.3551383458        3.1944348416
  H        16.8633165646        5.1609278654        3.5543764187
  C        15.9011003106        4.6349506987        1.7498462549
  O        16.3160124184        5.9012011654        1.6358552803
  O        15.3411552193        4.0969913637        0.8110421889
  C        14.8470372085        4.5322028836        4.0391329443
  H        15.2916720929        4.5363687913        5.1010504475
  H        14.5557347033        5.5583380615        4.0012723678
  C        14.2039117017        1.7693057017        3.9209904916
  O        14.2647093454        1.5591715352        2.7398748630
  O        14.5053667166        1.7405938946        5.1062006286
  C        13.8451005590        3.4263358831        3.5377314194
  H        14.0348549230        3.3504377393        2.4399980944
  C        12.3704503550        3.4902911856        3.7631415623
  H        11.9876869505        2.5796987595        3.2731253831
  H        12.0904278133        3.3991399854        4.8130333757
  C        11.6178418308        4.6105626408        3.3397033929
  H        11.8075932118        4.7174933387        2.2242203647
  C        11.9040390248        5.9692995122        4.1257758869
  O        12.2368439230        5.8911656332        5.4637392458
  O        11.6025764546        7.0940153713        3.7980732859
  C        10.1170977200        4.6234882301        3.4400571557
  H         9.8368688692        4.5297303490        4.5067523037
  H         9.8099053966        5.6715615941        3.0698033350
  C         9.5359416696        3.4950667737        2.7587154785
  H        10.0202397560        2.5622536951        3.1359523336
  C         9.9828025289        3.5838478340        1.2512797272
  O         9.8193895357        2.4890641053        0.5832401520
  O        10.4762599635        4.5797328407        0.6901768892
  C         8.0028455816        3.5174780766        2.7947900842
  H         7.6273535003        4.2560388981        2.0884166311
  H         7.7543990487        2.4848627214        2.4275016443
  C         7.2660582154        3.8518144193        4.0870707404
  H         7.5096929049        3.4017177929        5.0265838287
  C         7.3935724487        5.4133828977        4.2396642409
  O         7.0385941743        5.8722732784        3.1586280655
  O         7.6802271131        5.8759168241        5.3077801841
  C         5.7247725020        3.7414763980        3.9917766700
  H         5.4741477385        4.0203999066        2.9697078637
  H         5.3121334921        4.5234530228        4.6581412561
  C         5.3271787028        2.3249836094        4.2557211574
  H         6.1269252250        1.6847867486        3.7317327003
  C         5.4589586635        1.7296145520        5.8191796133
  O         6.0101851041        2.5489414430        6.5599440696
  O         5.0567047686        0.5009319918        6.0646972769
  C         3.9612866677        1.6477238914        3.7672816963
  H         3.8629905837        1.6890317868        2.6922923101
  H         4.1086015941        0.5303478653        4.0585112140
  C         2.7790058442        2.4845743065        4.2975907227
  H         3.2861818847        3.5085947104        4.1441458099
  C         1.6544730438        2.7550783541        3.2366915269
  O         1.9480602822        3.4100859587        2.1582375780
  O         0.4606573060        2.7025458186        3.5725302321
  C         2.3039968506        2.5341457819        5.8172612167
  H         2.3454457055        1.6042164384        6.4515638076
  H         2.9668593671        3.0435643376        6.5354128703
  H         1.1984031399        2.7934841136        5.8781418594
 Cu        19.9164423849        4.2550140368        6.9588332186
 Pb        13.3604438532        4.0103966849        6.3915884811
  O        20.8447456320        7.1613439980       10.6278304753
  H        20.8784002529        6.1516014927       10.4041144496
  H        20.7327378498        7.0136376750       11.6378085836
  O        18.7797243919        4.8103349773        8.9156015767
  H        19.6012297271        4.5953857447        9.3707083667
  H        18.8542485275        5.7272224452        8.4553371950
  O        14.9083967885        1.4962620600        7.5821150763
  H        14.8717653607        1.7073236179        8.5298238785
  H        14.9032446212        0.5154605248        7.6865141315
  O        12.1017382347        6.1367501896        8.1796300000
  H        12.7639164506        5.9719234994        8.8900435504
  H        12.1491222908        7.0674486282        7.8897176854
  O        19.6299004724        6.0317537723        7.0907660458
  H        20.2408419932        6.5830683391        7.6595013906
  H        19.5113292502        6.9362583843        6.4404627004
  O        21.0962390391        2.5052760049        6.7834056467
  H        22.0209964162        2.4692830506        6.4542711418
  H        21.0030698260        1.7099966688        7.4555337498
  O        18.1617488609        0.4447141656        5.0532302916
  H        18.2910617547       -0.6073959371        4.7334560014
  H        17.1336110059        0.4622046169        5.0483355939
  O        14.8117423346        5.9013803121        7.6787030899
  H        15.5899564504        5.8552050173        7.0480695123
  H        14.5234869550        6.9095305309        7.6493111167
  O        11.2258240424        1.5948067065        5.0531490479
  H        11.3651295586        0.5880134618        5.1591768883
  H        10.3449000418        1.7104320531        5.4359013253
  O        24.0092675054        4.8827433598        9.0667514480
  H        24.0966694402        4.7466865188        8.1407328579
  H        24.2159537925        5.8019504310        9.1981914577
  O         9.4687692976        4.6017466651        6.8533802677
  H         9.1503242628        3.7725353216        7.3106039884
  H         9.1057410066        4.5707440134        5.8746945080
  O        11.7108821454        7.9866715657        6.4435231437
  H        11.5723014369        8.7643747976        5.8252083483
  H        11.9884967111        7.0469155016        6.0597333875
  O        16.4089832481        6.0008118180        5.7893453840
  H        17.4020145166        5.7520589004        5.6010710577
  H        16.4845393238        6.9600086224        5.4624049361
  O        12.4952979097       -0.9197081782        7.6333369017
  H        11.5046016224       -0.8426173779        7.4254723411
  H        12.2977163217       -0.7738755600        8.5900812675
  O        19.3866115737        2.4758288007        9.0571185306
  H        18.8541341966        1.6865217226        9.3362275270
  H        20.0677733932        2.4514067884        9.7889919063
  O        20.5530575410        7.9632539047        5.3166739155
  H        20.7496365992        7.9192841851        4.3014066889
  H        20.2377725780        8.9091302893        5.4895682697
  O        14.1311043461        7.1066137495        3.3365758977
  H        14.7243130181        7.0723794812        2.5376141298
  H        13.5022107028        7.9065902863        3.1890326789
  O        11.9477538283        1.7047376591        8.9429384726
  H        12.0844789225        1.7080284263        9.8572707635
  H        10.9853198889        1.7225250903        8.7601288750
  O        14.1181149449        2.4353220700       10.1822729359
  H        14.5679080889        1.6708797012       10.6409623013
  H        14.8621191227        3.0317766070       10.4573259738
  O        16.2063935505        3.8391226304        9.2341303972
  H        16.9710534578        3.9692372219        8.6071959397
  H        15.7021407317        4.6919906037        9.2306627644
  O        14.3135866439        5.7361956043       10.3917930445
  H        14.6142686197        4.7967587724       10.2721341987
  H        14.5967396869        5.8018404640       11.3189934429
  O        21.5274827530        4.0070200090        9.5718479382
  H        22.1027520352        4.2338170616        8.7987310610
  H        22.0963821913        3.5955422534       10.2199212016
     166
 i =       98, time =       29.400, E =     -1043.4691956408
  C        27.7724106180        5.8960150967        6.3859627432
  O        28.0704165143        7.0507272767        6.9367519447
  O        28.3342528662        5.2370161450        5.4727947361
  C        26.2620840072        5.1545759232        6.6848889080
  H        26.4918109757        4.2642351463        6.1767071433
  H        26.1422032875        4.9498081693        7.7707353140
  C        25.2432790870        5.8931228615        5.7932944660
  H        24.2058154107        5.8600778974        6.1674866849
  H        25.4272384939        6.9994091844        6.0438129059
  C        25.3320172427        5.7625369842        4.1893123551
  H        26.3270318534        5.3160676779        3.9588922560
  C        25.0800118239        6.8965311425        3.2228880042
  O        24.5653620150        7.8923105223        3.6585433081
  O        25.4511941355        5.8675588591        1.7794226841
  C        24.2627092956        4.5759897993        3.8215499422
  H        24.3322239146        4.4158387457        2.7116766724
  H        24.7443031166        3.6984835109        4.3060323880
  C        22.7637783730        4.8126376595        4.2836681001
  H        22.5623188331        5.9270513894        4.1783120935
  C        22.6526212241        4.4066074111        5.9742469126
  O        21.7983262661        4.9836181904        6.6316009139
  O        23.3290890448        3.4249797907        6.1764071696
  C        21.8275552586        4.0860585205        3.3861372471
  H        22.1264873780        3.9693067037        2.3933763053
  H        21.6971468129        3.1122388987        3.8795225691
  C        20.5242912009        4.8623268120        3.2478626699
  H        20.3528029223        5.2905118933        4.1954130877
  C        20.8607033341        5.9164996065        2.2772996761
  O        21.3177231955        5.8502631056        1.1404574959
  O        20.4318379039        7.0240789978        2.8215850742
  C        19.1231310236        4.5129902739        2.7107718502
  H        19.2730004093        4.3939158917        1.6341483339
  H        18.5184042587        5.4558522049        2.8129740350
  C        18.5724374884        3.3621604853        3.5888436488
  H        19.1681063777        2.5059156272        3.3103865422
  C        18.6262283328        3.5110909892        5.0672138295
  O        18.4141062741        4.7745949973        5.2612525302
  O        18.6702567893        2.4744585195        5.7694167490
  C        17.0856538012        3.1011349987        3.2749514219
  H        16.9517593623        2.5022152058        2.3233610334
  H        16.8242590058        2.4150064124        4.1139043239
  C        16.2097527551        4.3566771227        3.1937006444
  H        16.8640387633        5.1702692261        3.5422120477
  C        15.9007759130        4.6335882653        1.7474444392
  O        16.3171568681        5.9007976104        1.6336567744
  O        15.3394996143        4.0952391774        0.8069261535
  C        14.8467677663        4.5325153259        4.0400716137
  H        15.2847000506        4.5435134501        5.1007460998
  H        14.5476744396        5.5594845560        3.9961383442
  C        14.2024215205        1.7726342024        3.9225442328
  O        14.2665388519        1.5772226673        2.7337600549
  O        14.5041058389        1.7398025103        5.1073016153
  C        13.8444777059        3.4282444831        3.5379317195
  H        14.0306413196        3.3564881845        2.4383066926
  C        12.3718213139        3.4885634713        3.7641566280
  H        11.9876709157        2.5767881660        3.2852791838
  H        12.0929458895        3.3904717958        4.8179159371
  C        11.6174805817        4.6086830594        3.3393376994
  H        11.8111614329        4.7107527170        2.2236308432
  C        11.9023182557        5.9716002567        4.1226288303
  O        12.2395163878        5.8956123471        5.4632468969
  O        11.6013414196        7.0908970144        3.7962405078
  C        10.1162479892        4.6227681294        3.4390822137
  H         9.8453954551        4.5270612876        4.5061573569
  H         9.8083255463        5.6709695806        3.0766565300
  C         9.5359447270        3.4970592031        2.7568914159
  H        10.0169529401        2.5643384511        3.1365646028
  C         9.9830868496        3.5899218416        1.2499698421
  O         9.8191947424        2.4935523208        0.5818512313
  O        10.4757448152        4.5829678582        0.6925243787
  C         8.0021729143        3.5179140096        2.7962949593
  H         7.6303677822        4.2617359611        2.0938973343
  H         7.7606487351        2.4982987212        2.4208871232
  C         7.2650246366        3.8500383027        4.0866760601
  H         7.5157722116        3.4039561688        5.0313129608
  C         7.3919864660        5.4145594038        4.2390546338
  O         7.0381143381        5.8719241825        3.1569993600
  O         7.6810562290        5.8749994529        5.3078114873
  C         5.7256164425        3.7427683782        3.9923800539
  H         5.4694630977        4.0182522548        2.9661303686
  H         5.3046885395        4.5220563986        4.6606678181
  C         5.3243245516        2.3242788382        4.2579909902
  H         6.1286484213        1.6756757702        3.7390815090
  C         5.4575534530        1.7267288989        5.8198300380
  O         6.0108306874        2.5509932986        6.5591342674
  O         5.0581009861        0.4979734054        6.0639137441
  C         3.9623381099        1.6485564082        3.7679441282
  H         3.8655235056        1.6923141928        2.6868801585
  H         4.1079540568        0.5312388576        4.0584505405
  C         2.7804034092        2.4844462267        4.2959359415
  H         3.2826868317        3.5017059803        4.1445649977
  C         1.6540826757        2.7548865266        3.2334787003
  O         1.9474010745        3.4088649878        2.1568340433
  O         0.4591756024        2.7036186314        3.5734992684
  C         2.3026140236        2.5384271540        5.8163861191
  H         2.3456963229        1.6008866154        6.4568439633
  H         2.9698857342        3.0661818920        6.5222887565
  H         1.1935148112        2.7966132479        5.8753075955
 Cu        19.9159884724        4.2546964728        6.9599797542
 Pb        13.3604640670        4.0102296503        6.3917396711
  O        20.8457910291        7.1633096373       10.6264407572
  H        20.8755090600        6.1575949868       10.3987638164
  H        20.7303392631        7.0093678560       11.6316953556
  O        18.7764534660        4.8081257305        8.9193622204
  H        19.6032480905        4.5897083961        9.3659100763
  H        18.8478717288        5.7264829865        8.4624148511
  O        14.9117198507        1.4904431451        7.5822970040
  H        14.8618589985        1.6738565783        8.5430010808
  H        14.8982462732        0.5118551980        7.6921897236
  O        12.1026451065        6.1342028066        8.1828414577
  H        12.7571437571        5.9681800448        8.9013008008
  H        12.1411403747        7.0610011922        7.8994170331
  O        19.6278336515        6.0251044701        7.0897700780
  H        20.2239025093        6.5805608570        7.6632449294
  H        19.5112848763        6.9316305183        6.4434720636
  O        21.0968716144        2.5072913515        6.7804070652
  H        22.0212314902        2.4728449961        6.4486277109
  H        21.0071618577        1.7094628178        7.4521610691
  O        18.1618666575        0.4446275280        5.0495909494
  H        18.2824058628       -0.6197311628        4.7372261490
  H        17.1339892015        0.4639628969        5.0558276799
  O        14.8119401014        5.9015663411        7.6791069724
  H        15.5943380962        5.8562399610        7.0521848432
  H        14.5248370548        6.9103376758        7.6560649597
  O        11.2232603311        1.5896116293        5.0548213869
  H        11.3573517063        0.5837176971        5.1592022864
  H        10.3368936849        1.7007897946        5.4294262629
  O        24.0122327443        4.8809352934        9.0674977552
  H        24.0935696552        4.7485306615        8.1524862406
  H        24.2090974751        5.8031128895        9.1935243889
  O         9.4671307264        4.5977765707        6.8540813905
  H         9.1420545580        3.7729615400        7.3164009491
  H         9.1037686180        4.5531927606        5.8747360701
  O        11.7102384985        7.9860012692        6.4470828796
  H        11.5828917310        8.7679673421        5.8351765142
  H        12.0070491729        7.0430308287        6.0637927205
  O        16.4098336104        5.9955786076        5.7878880471
  H        17.4081447717        5.7441643801        5.6088832325
  H        16.4811799535        6.9513242570        5.4717126679
  O        12.4970996569       -0.9141792198        7.6354599408
  H        11.5018486742       -0.8460731962        7.4241451819
  H        12.3056390460       -0.7497206251        8.5812659315
  O        19.3882479090        2.4773660464        9.0583764583
  H        18.8445883602        1.6884654521        9.3336823630
  H        20.0794958178        2.4423455558        9.7813692112
  O        20.5506906594        7.9651938636        5.3175358539
  H        20.7317567958        7.9228422243        4.2917953002
  H        20.2514909464        8.9039294395        5.5068687625
  O        14.1329585614        7.0995133595        3.3361758794
  H        14.7229113942        7.0730302059        2.5276550657
  H        13.5268156023        7.9050197209        3.1959842371
  O        11.9431948331        1.7020946712        8.9422056283
  H        12.0752456492        1.7129953089        9.8577922546
  H        10.9840607867        1.7247337656        8.7530122591
  O        14.1197060058        2.4407332035       10.1888233810
  H        14.5758035805        1.6738713771       10.6449079118
  H        14.8739898441        3.0298835993       10.4610498884
  O        16.2087141072        3.8385648103        9.2333139230
  H        16.9738074306        3.9778813686        8.6059717746
  H        15.7034432008        4.6863460488        9.2249340613
  O        14.3138740749        5.7416013457       10.3965075790
  H        14.6062656908        4.8040091756       10.2582398600
  H        14.5944344776        5.7973042152       11.3206331504
  O        21.5274886360        4.0063260988        9.5732073414
  H        22.0925590032        4.2264584956        8.7863305572
  H        22.1007055730        3.6004642186       10.2242972566
     166
 i =       99, time =       29.700, E =     -1043.4821173322
  C        27.7732129058        5.8958724661        6.3854918552
  O        28.0686168828        7.0505641021        6.9339073543
  O        28.3366154461        5.2370297436        5.4735358340
  C        26.2636513423        5.1528086537        6.6834726295
  H        26.4958377289        4.2653509007        6.1658765860
  H        26.1459837376        4.9583216096        7.7734979005
  C        25.2450956993        5.8917323958        5.7951588376
  H        24.1898615226        5.8572293393        6.1655625441
  H        25.4270079865        6.9924340282        6.0532451798
  C        25.3345473509        5.7649378073        4.1903165778
  H        26.3345153722        5.3291790754        3.9564591615
  C        25.0790065163        6.8998296056        3.2232661564
  O        24.5677226475        7.9014633760        3.6574833148
  O        25.4503651190        5.8631593056        1.7826572141
  C        24.2657361129        4.5760756591        3.8200889079
  H        24.3342228452        4.4184021596        2.7083758065
  H        24.7436639047        3.7016450839        4.3069913253
  C        22.7647615787        4.8120370893        4.2861149382
  H        22.5484151634        5.9189940744        4.1760790359
  C        22.6549685914        4.4091229838        5.9709030693
  O        21.8004516672        4.9821740242        6.6314958390
  O        23.3302800493        3.4274538619        6.1783630778
  C        21.8293413694        4.0826428599        3.3872810230
  H        22.1273060778        3.9672900722        2.3871718595
  H        21.7079829393        3.1074131422        3.8727600102
  C        20.5244615522        4.8591510506        3.2481683349
  H        20.3537444447        5.2932014380        4.2000696440
  C        20.8595240280        5.9135564814        2.2791351796
  O        21.3192221759        5.8476484655        1.1400194214
  O        20.4294185359        7.0206354109        2.8218941391
  C        19.1220467375        4.5154796261        2.7108340623
  H        19.2596056321        4.4013522031        1.6304320188
  H        18.5294410424        5.4643732303        2.8141186459
  C        18.5711294092        3.3624160678        3.5859716928
  H        19.1724316561        2.5033379456        3.3056924997
  C        18.6228179060        3.5055285042        5.0688693638
  O        18.4107267742        4.7688684765        5.2607781522
  O        18.6684133106        2.4747180928        5.7647698887
  C        17.0884905302        3.1010682808        3.2760864215
  H        16.9531198032        2.5038792242        2.3152346816
  H        16.8178586727        2.4220912585        4.1148578962
  C        16.2099149255        4.3577271303        3.1933560935
  H        16.8638874218        5.1800086781        3.5284784166
  C        15.9007818797        4.6327288957        1.7437058654
  O        16.3188686123        5.9003628527        1.6311130631
  O        15.3379059735        4.0934511205        0.8025359264
  C        14.8465458695        4.5320350068        4.0407311597
  H        15.2766851120        4.5507408527        5.0962532049
  H        14.5389410105        5.5640963495        3.9912011714
  C        14.2009921887        1.7754179893        3.9235869856
  O        14.2680023439        1.5949397842        2.7276618436
  O        14.5032660441        1.7384159687        5.1081465419
  C        13.8432712494        3.4302784199        3.5382752805
  H        14.0282740376        3.3629622090        2.4365948957
  C        12.3723403163        3.4866140527        3.7643357706
  H        11.9889255900        2.5751049097        3.2962399902
  H        12.0949592463        3.3807394430        4.8230235942
  C        11.6161696570        4.6071852363        3.3381422088
  H        11.8178059023        4.7055240003        2.2259024192
  C        11.9010767000        5.9731214161        4.1188427694
  O        12.2411524011        5.8998007485        5.4625483043
  O        11.5998833029        7.0876556206        3.7941388480
  C        10.1162828685        4.6221013821        3.4385210416
  H         9.8523600444        4.5254676821        4.5053550684
  H         9.8077326166        5.6684959979        3.0826779914
  C         9.5360503018        3.4992626214        2.7549109764
  H        10.0146524585        2.5702071464        3.1360135699
  C         9.9836412351        3.5960628514        1.2477121679
  O         9.8193718069        2.4982128139        0.5808370150
  O        10.4752140239        4.5865462035        0.6940313422
  C         8.0011712736        3.5179763212        2.7987800372
  H         7.6332948795        4.2675095012        2.0998213347
  H         7.7692412825        2.5107287450        2.4135142259
  C         7.2633614744        3.8480790551        4.0864224073
  H         7.5212451707        3.4074388720        5.0353575463
  C         7.3900876331        5.4160505347        4.2369792215
  O         7.0374478107        5.8716252006        3.1555062832
  O         7.6827517139        5.8740317055        5.3080305786
  C         5.7256341786        3.7441661444        3.9932183221
  H         5.4654583643        4.0148240348        2.9624579623
  H         5.2979625944        4.5206851897        4.6601060336
  C         5.3210625802        2.3235699640        4.2609125263
  H         6.1290927920        1.6664216489        3.7431818678
  C         5.4560793251        1.7230276895        5.8209191801
  O         6.0112972924        2.5529535775        6.5578175615
  O         5.0590161938        0.4946608304        6.0627984460
  C         3.9631050160        1.6494921243        3.7686947275
  H         3.8706481654        1.6966545655        2.6808017627
  H         4.1086459882        0.5325073131        4.0591417020
  C         2.7823663295        2.4847309756        4.2945281062
  H         3.2766348485        3.4935679918        4.1479491201
  C         1.6531168231        2.7545552843        3.2303860408
  O         1.9464442754        3.4078474325        2.1551486062
  O         0.4568464747        2.7048893366        3.5743085886
  C         2.3012932232        2.5430751333        5.8161514229
  H         2.3446491363        1.6012051134        6.4595844058
  H         2.9731745476        3.0870943009        6.5085793985
  H         1.1902696368        2.8005217941        5.8680552619
 Cu        19.9156269578        4.2540480135        6.9607119403
 Pb        13.3606059354        4.0102579345        6.3918475167
  O        20.8472116847        7.1649759108       10.6246706966
  H        20.8719968667        6.1629212150       10.3941060639
  H        20.7275787938        7.0060436453       11.6251180523
  O        18.7736018004        4.8061447835        8.9226571233
  H        19.6067642268        4.5833678992        9.3617018378
  H        18.8389452985        5.7267562646        8.4702128778
  O        14.9149249048        1.4850735706        7.5819780651
  H        14.8516473618        1.6395410678        8.5557266594
  H        14.8915919849        0.5043414260        7.6972732522
  O        12.1035532672        6.1306879414        8.1861301834
  H        12.7500647053        5.9621441954        8.9113591918
  H        12.1351501952        7.0556870213        7.9078313733
  O        19.6255594148        6.0187950109        7.0887027968
  H        20.2069034266        6.5799549802        7.6636255127
  H        19.5135471551        6.9268709498        6.4456744670
  O        21.0973513708        2.5099031600        6.7779923066
  H        22.0233967544        2.4804672195        6.4431213004
  H        21.0100573868        1.7107579746        7.4478558654
  O        18.1616011333        0.4442564033        5.0460440617
  H        18.2717340372       -0.6294755564        4.7394122684
  H        17.1359546659        0.4659257114        5.0625634097
  O        14.8113257118        5.9021206156        7.6793384437
  H        15.5987883011        5.8569197756        7.0563918809
  H        14.5261121064        6.9133927397        7.6649312550
  O        11.2207580819        1.5841038041        5.0564637116
  H        11.3500165118        0.5786768456        5.1619854808
  H        10.3299474064        1.6931491729        5.4226153316
  O        24.0152616204        4.8795050953        9.0678364453
  H        24.0909660161        4.7492235786        8.1593519794
  H        24.1997594794        5.8039731230        9.1885069404
  O         9.4654008591        4.5936754420        6.8549240696
  H         9.1334011319        3.7767952450        7.3205752041
  H         9.1010987921        4.5351702189        5.8738195430
  O        11.7095848848        7.9854268294        6.4497184771
  H        11.5923084332        8.7710051016        5.8452757582
  H        12.0272380064        7.0394839687        6.0687551457
  O        16.4104174968        5.9901467529        5.7867288390
  H        17.4127300048        5.7371627471        5.6170349986
  H        16.4787778827        6.9429047272        5.4822515392
  O        12.4990819574       -0.9084713776        7.6372487216
  H        11.5019189692       -0.8496750524        7.4205225791
  H        12.3138352086       -0.7267506598        8.5756365072
  O        19.3891184099        2.4793790794        9.0598100685
  H        18.8333942605        1.6896910193        9.3324650099
  H        20.0923322431        2.4348767516        9.7734867500
  O        20.5478425696        7.9669756800        5.3184861410
  H        20.7144171898        7.9275737482        4.2833423287
  H        20.2646409102        8.9011964506        5.5226659714
  O        14.1345088849        7.0921132547        3.3357484685
  H        14.7218892864        7.0743127403        2.5174718643
  H        13.5518871301        7.9017192637        3.2009495857
  O        11.9380005675        1.6986299543        8.9413464141
  H        12.0660305579        1.7186297083        9.8593192972
  H        10.9827268847        1.7275898936        8.7460620244
  O        14.1218056740        2.4460202567       10.1957758683
  H        14.5808979911        1.6762835971       10.6459257232
  H        14.8860473412        3.0296414857       10.4656429623
  O        16.2112450712        3.8376004171        9.2315761646
  H        16.9751593238        3.9850447093        8.6071087668
  H        15.7041726302        4.6817860426        9.2191139801
  O        14.3143855538        5.7469894411       10.4021649842
  H        14.5975389532        4.8105477692       10.2463596792
  H        14.5915503148        5.7950056760       11.3227224674
  O        21.5272835914        4.0055168878        9.5749414640
  H        22.0840859175        4.2183882673        8.7755769026
  H        22.1039567004        3.6034031411       10.2289395688
     166
 i =      100, time =       30.000, E =     -1043.4918568010
  C        27.7742102794        5.8956006456        6.3856602504
  O        28.0665362601        7.0495995853        6.9314977898
  O        28.3386281235        5.2371689600        5.4748822755
  C        26.2647011796        5.1511353813        6.6822717054
  H        26.4979791704        4.2641426297        6.1563206547
  H        26.1498868560        4.9683632328        7.7737565314
  C        25.2475571036        5.8898680880        5.7979026458
  H        24.1748875924        5.8563882565        6.1629593059
  H        25.4270291307        6.9864106182        6.0633173271
  C        25.3372085579        5.7675095512        4.1915355946
  H        26.3401653821        5.3392129018        3.9564213423
  C        25.0784580317        6.9028953248        3.2234817263
  O        24.5704653454        7.9102807240        3.6562796971
  O        25.4499710733        5.8590425488        1.7855357850
  C        24.2689295351        4.5766512961        3.8189664224
  H        24.3382174635        4.4217960519        2.7061895570
  H        24.7467268903        3.7057335228        4.3090460065
  C        22.7658154388        4.8115329972        4.2888129581
  H        22.5334748900        5.9084804422        4.1771459323
  C        22.6577457935        4.4116148375        5.9673822389
  O        21.8021139815        4.9809450469        6.6317955370
  O        23.3317867221        3.4297210289        6.1799915140
  C        21.8312533900        4.0800264093        3.3891602073
  H        22.1297868422        3.9669968315        2.3800929482
  H        21.7159405960        3.1026260865        3.8656006248
  C        20.5245893126        4.8555980948        3.2483864024
  H        20.3566461268        5.2953766019        4.2059257452
  C        20.8582665894        5.9102105322        2.2813518313
  O        21.3202797305        5.8445942791        1.1397157436
  O        20.4270062816        7.0179724497        2.8220675667
  C        19.1211365542        4.5183387608        2.7112060315
  H        19.2454973778        4.4081212380        1.6275523575
  H        18.5379826794        5.4727756630        2.8137092112
  C        18.5694715581        3.3631286477        3.5825490107
  H        19.1750864201        2.5045270968        3.3007393420
  C        18.6203026733        3.5004424217        5.0705684322
  O        18.4076920934        4.7633494296        5.2604121761
  O        18.6670677154        2.4751741061        5.7603730946
  C        17.0907652695        3.1010041154        3.2775384954
  H        16.9560800524        2.5077633180        2.3097264082
  H        16.8109198315        2.4323837486        4.1144747400
  C        16.2101769891        4.3588280717        3.1933231875
  H        16.8655529242        5.1879785189        3.5148872446
  C        15.9015000745        4.6326877900        1.7399570618
  O        16.3210831302        5.8995247623        1.6289460409
  O        15.3361837015        4.0911837196        0.7981036475
  C        14.8472540292        4.5322262989        4.0414893503
  H        15.2665670203        4.5584976198        5.0921739839
  H        14.5323409526        5.5691525022        3.9872752861
  C        14.2002388746        1.7787915367        3.9243535308
  O        14.2696724683        1.6130607917        2.7213028663
  O        14.5019282570        1.7365519020        5.1086183770
  C        13.8426982361        3.4320940462        3.5385394667
  H        14.0250372062        3.3727984159        2.4357207147
  C        12.3729659938        3.4853762882        3.7645916064
  H        11.9885893517        2.5735814662        3.3031161520
  H        12.0964940409        3.3739247001        4.8258312332
  C        11.6149802894        4.6061252408        3.3371017499
  H        11.8223555921        4.7012038861        2.2254591236
  C        11.8998582668        5.9747100624        4.1155567245
  O        12.2430945319        5.9035214717        5.4610592468
  O        11.5984167421        7.0834450968        3.7916467176
  C        10.1162943482        4.6212871555        3.4375704528
  H         9.8612439516        4.5232076366        4.5048728020
  H         9.8063194640        5.6660584605        3.0912541641
  C         9.5369240592        3.5002984094        2.7523953186
  H        10.0103607132        2.5766230990        3.1344974850
  C         9.9847486519        3.6019386928        1.2448452367
  O         9.8192337487        2.5032740036        0.5797708757
  O        10.4743276566        4.5903634742        0.6955223392
  C         8.0014794343        3.5173952939        2.8014210645
  H         7.6345759029        4.2744516601        2.1035884421
  H         7.7785377320        2.5221006383        2.4052388518
  C         7.2623174940        3.8473044762        4.0865503674
  H         7.5262656614        3.4125446549        5.0374330719
  C         7.3890106438        5.4174600512        4.2357558817
  O         7.0365485587        5.8712163152        3.1544732259
  O         7.6843216122        5.8735997200        5.3086046513
  C         5.7260520288        3.7455681135        3.9945700492
  H         5.4628626801        4.0132359430        2.9589262480
  H         5.2921350305        4.5182287002        4.6620677972
  C         5.3177984793        2.3227405578        4.2635573306
  H         6.1278219832        1.6589362750        3.7448723874
  C         5.4544505347        1.7191614931        5.8217498441
  O         6.0113226454        2.5550669503        6.5561586078
  O         5.0599523452        0.4914785035        6.0620128135
  C         3.9639554022        1.6509629191        3.7690578335
  H         3.8760111621        1.7009618138        2.6758600302
  H         4.1066037091        0.5348671351        4.0607397673
  C         2.7842445373        2.4853206069        4.2931953642
  H         3.2718229921        3.4854964033        4.1502232802
  C         1.6510394358        2.7542189985        3.2269257797
  O         1.9453973802        3.4075654268        2.1527884428
  O         0.4541158206        2.7060801047        3.5751281993
  C         2.2997818734        2.5473056533        5.8155301200
  H         2.3438096073        1.6006248744        6.4610559323
  H         2.9744737233        3.1089901347        6.4952187422
  H         1.1877890300        2.8026004883        5.8601907564
 Cu        19.9156257603        4.2537489575        6.9615571362
 Pb        13.3605880124        4.0101016957        6.3917112892
  O        20.8485000484        7.1656738895       10.6234193158
  H        20.8667799935        6.1668107983       10.3914487866
  H        20.7266069404        7.0024690350       11.6183110269
  O        18.7704845569        4.8029864824        8.9260712326
  H        19.6096292859        4.5751260446        9.3551158196
  H        18.8296260805        5.7261896027        8.4803402585
  O        14.9186874630        1.4804781016        7.5817238639
  H        14.8432876664        1.6090595512        8.5673861387
  H        14.8842234999        0.4955064181        7.6998384675
  O        12.1049781394        6.1272781441        8.1896299893
  H        12.7442086614        5.9562763462        8.9214050332
  H        12.1318360579        7.0526792027        7.9179481827
  O        19.6236985756        6.0126133230        7.0875364107
  H        20.1926385786        6.5818276018        7.6648483494
  H        19.5184686186        6.9234509502        6.4479270979
  O        21.0983166296        2.5126828302        6.7753076068
  H        22.0282519361        2.4849222209        6.4344943617
  H        21.0119799732        1.7142940349        7.4424311781
  O        18.1612821601        0.4441428208        5.0428364979
  H        18.2599082034       -0.6396493766        4.7410225472
  H        17.1378753006        0.4674329824        5.0709313823
  O        14.8105693281        5.9024831293        7.6798905716
  H        15.6042763788        5.8583422128        7.0599994729
  H        14.5294556026        6.9173644264        7.6723211905
  O        11.2183047693        1.5783545970        5.0584642551
  H        11.3423076575        0.5713246898        5.1662722144
  H        10.3219736761        1.6855152813        5.4179827726
  O        24.0182677484        4.8778503206        9.0673486660
  H        24.0915711094        4.7491575544        8.1662290910
  H        24.1905485580        5.8055645386        9.1826576188
  O         9.4637169492        4.5896903988        6.8554616920
  H         9.1257427261        3.7810925465        7.3249411744
  H         9.0979516106        4.5181636141        5.8754827965
  O        11.7088161749        7.9845568523        6.4528697604
  H        11.6042238450        8.7746959949        5.8535180745
  H        12.0476315028        7.0382921772        6.0724243382
  O        16.4114671727        5.9844117860        5.7856719043
  H        17.4144888358        5.7313817083        5.6258371391
  H        16.4759623167        6.9354658911        5.4931291444
  O        12.5011550535       -0.9028543830        7.6387420490
  H        11.5015859494       -0.8529344175        7.4170397101
  H        12.3201848275       -0.7037858543        8.5701635407
  O        19.3893046582        2.4810651938        9.0612450129
  H        18.8240646883        1.6916790657        9.3303224482
  H        20.1045143690        2.4290062766        9.7653542837
  O        20.5454130000        7.9677084285        5.3189627609
  H        20.6971116399        7.9315135780        4.2764748999
  H        20.2804670573        8.9000168786        5.5370376212
  O        14.1356716383        7.0845960429        3.3350832436
  H        14.7203714644        7.0744115295        2.5063025156
  H        13.5766684635        7.8985509932        3.2041876400
  O        11.9333349255        1.6948429341        8.9400935773
  H        12.0562446443        1.7228185404        9.8639973421
  H        10.9806489786        1.7298438024        8.7390731603
  O        14.1236249694        2.4515914797       10.2029562326
  H        14.5850190942        1.6751194749       10.6479970960
  H        14.8983951923        3.0299382672       10.4664354269
  O        16.2138117466        3.8360567654        9.2302551581
  H        16.9760501204        3.9922872670        8.6075656263
  H        15.7061689035        4.6782237931        9.2146231371
  O        14.3146724610        5.7523485900       10.4079965853
  H        14.5876665071        4.8174512773       10.2341743656
  H        14.5893209627        5.7921678361       11.3258017411
  O        21.5269772875        4.0049674114        9.5767244077
  H        22.0774897799        4.2133893696        8.7645276154
  H        22.1049936936        3.6073467698       10.2338979439
     166
 i =      101, time =       30.300, E =     -1043.4999029267
  C        27.7755954036        5.8955022861        6.3853747586
  O        28.0649042899        7.0488480420        6.9288726048
  O        28.3410553705        5.2369477434        5.4762396032
  C        26.2653229400        5.1492706566        6.6815096208
  H        26.5009435308        4.2633086125        6.1472152685
  H        26.1530025477        4.9775796464        7.7706889133
  C        25.2498351349        5.8884054407        5.8006053268
  H        24.1593625249        5.8554781230        6.1611249440
  H        25.4282415564        6.9810701416        6.0748939349
  C        25.3397370032        5.7694983208        4.1929468620
  H        26.3457444497        5.3499469583        3.9590186565
  C        25.0774547530        6.9060087616        3.2238228914
  O        24.5728556274        7.9189503491        3.6547783136
  O        25.4492217342        5.8550275408        1.7886259580
  C        24.2720980970        4.5771694197        3.8179516442
  H        24.3411107374        4.4249881220        2.7035920110
  H        24.7498610479        3.7114844457        4.3096452964
  C        22.7667837797        4.8109369570        4.2905223822
  H        22.5220553645        5.8972776579        4.1775580653
  C        22.6602153494        4.4144234565        5.9636406799
  O        21.8033532234        4.9796429067        6.6321997438
  O        23.3330269046        3.4317645930        6.1814554100
  C        21.8324001257        4.0777406434        3.3909002847
  H        22.1345841189        3.9647622747        2.3718560081
  H        21.7243958812        3.0996257740        3.8571501103
  C        20.5257049545        4.8518478147        3.2478895643
  H        20.3585857732        5.2986686047        4.2137182216
  C        20.8577846909        5.9069948986        2.2834174825
  O        21.3211531658        5.8417577879        1.1392259667
  O        20.4245710138        7.0157367451        2.8217627108
  C        19.1202320580        4.5213389878        2.7114745135
  H        19.2338106112        4.4144754377        1.6218204951
  H        18.5468917928        5.4795874786        2.8135700342
  C        18.5677101388        3.3636391181        3.5795076734
  H        19.1773598824        2.5047216404        3.2943959845
  C        18.6178312899        3.4956612067        5.0714599768
  O        18.4038053100        4.7578934144        5.2607234238
  O        18.6661638626        2.4760186739        5.7559738705
  C        17.0926957956        3.1007625583        3.2789062248
  H        16.9571554606        2.5093404686        2.3075436862
  H        16.8032734655        2.4419881812        4.1139071898
  C        16.2100849319        4.3598525686        3.1940212889
  H        16.8660860714        5.1937334921        3.5030532081
  C        15.9021732561        4.6331008991        1.7364444710
  O        16.3238445954        5.8990078222        1.6261247941
  O        15.3341711139        4.0896089188        0.7944330805
  C        14.8477810794        4.5335345999        4.0425932944
  H        15.2583479345        4.5643105655        5.0880627665
  H        14.5240695309        5.5785100006        3.9820466297
  C        14.1989965740        1.7818408497        3.9246670881
  O        14.2718729776        1.6311312598        2.7140362721
  O        14.5003284957        1.7344370266        5.1088752623
  C        13.8414726822        3.4339529107        3.5388861892
  H        14.0216805466        3.3837191885        2.4339961116
  C        12.3732780904        3.4841858669        3.7643641721
  H        11.9867271649        2.5730978038        3.3098684470
  H        12.0991572450        3.3692470657        4.8282667683
  C        11.6139799395        4.6059852128        3.3354450469
  H        11.8281497243        4.6959912868        2.2269356046
  C        11.8987260663        5.9755838583        4.1130118995
  O        12.2452045205        5.9070533975        5.4587893150
  O        11.5970733012        7.0796951129        3.7893109547
  C        10.1162749755        4.6199360883        3.4369642492
  H         9.8697753243        4.5212837518        4.5044406696
  H         9.8048562109        5.6603492577        3.0991026362
  C         9.5379709423        3.5019763787        2.7501628711
  H        10.0055802599        2.5814535436        3.1331716635
  C         9.9849617563        3.6076878210        1.2421898334
  O         9.8197076555        2.5084550967        0.5793558594
  O        10.4736481369        4.5941977005        0.6976303929
  C         8.0008031749        3.5171854598        2.8038408784
  H         7.6356348241        4.2820841705        2.1070053229
  H         7.7840294055        2.5352418863        2.3981721651
  C         7.2614457096        3.8465130885        4.0868165690
  H         7.5312551356        3.4182109290        5.0407944120
  C         7.3881188740        5.4179346532        4.2352120647
  O         7.0353214380        5.8712335723        3.1532656368
  O         7.6859665692        5.8729919134        5.3095442326
  C         5.7264152865        3.7473345784        3.9958170316
  H         5.4584415763        4.0094687412        2.9557211323
  H         5.2875517075        4.5161884713        4.6644645327
  C         5.3153878068        2.3222800432        4.2658808869
  H         6.1236998057        1.6518169924        3.7480415259
  C         5.4524990836        1.7156123964        5.8218478771
  O         6.0107248869        2.5567043412        6.5545116592
  O         5.0614187043        0.4884335317        6.0609134569
  C         3.9647972369        1.6532773946        3.7695094469
  H         3.8799986576        1.7046220523        2.6701236019
  H         4.1068430534        0.5401097223        4.0620528769
  C         2.7861162051        2.4864011992        4.2919287224
  H         3.2677793895        3.4757396693        4.1526669272
  C         1.6486010224        2.7539613121        3.2234028647
  O         1.9442729707        3.4075133013        2.1498691201
  O         0.4516122720        2.7071040210        3.5764152233
  C         2.2982195201        2.5513353927        5.8151882049
  H         2.3427635205        1.6033342666        6.4586045316
  H         2.9764887875        3.1303734166        6.4795977693
  H         1.1884325508        2.8065304388        5.8523048237
 Cu        19.9156796129        4.2534235413        6.9626868249
 Pb        13.3606663163        4.0098745571        6.3916683668
  O        20.8494794649        7.1656590968       10.6216143659
  H        20.8608500860        6.1709676767       10.3877717384
  H        20.7245122226        6.9979946574       11.6120943734
  O        18.7673715321        4.7996499693        8.9292641743
  H        19.6108891309        4.5694606646        9.3466461042
  H        18.8198472427        5.7242088110        8.4905472111
  O        14.9223008630        1.4770416761        7.5812704666
  H        14.8348366957        1.5790707524        8.5821162445
  H        14.8786244139        0.4862363089        7.7010810900
  O        12.1064202763        6.1227820503        8.1925300374
  H        12.7351942715        5.9517222037        8.9290335422
  H        12.1302857110        7.0498427979        7.9288845458
  O        19.6223939696        6.0069413948        7.0861937744
  H        20.1772215956        6.5827389268        7.6663783599
  H        19.5226859692        6.9214331409        6.4514394837
  O        21.0990648932        2.5156552271        6.7731197153
  H        22.0342901460        2.4877774931        6.4288454170
  H        21.0126666521        1.7200218862        7.4361458369
  O        18.1610033825        0.4438130784        5.0395617731
  H        18.2491101370       -0.6486956870        4.7439212294
  H        17.1391442790        0.4679097543        5.0807338786
  O        14.8097275618        5.9025224336        7.6805283465
  H        15.6101577302        5.8614260582        7.0642106733
  H        14.5325811498        6.9211518627        7.6782533292
  O        11.2159453663        1.5733145278        5.0604635921
  H        11.3336484704        0.5632104780        5.1718546064
  H        10.3152570576        1.6777262226        5.4124209084
  O        24.0213416650        4.8759290482        9.0677078706
  H        24.0927663649        4.7475760605        8.1690521295
  H        24.1785790136        5.8054650338        9.1753155740
  O         9.4624994962        4.5859656084        6.8553702692
  H         9.1158608312        3.7850168089        7.3286526234
  H         9.0950289756        4.5035298991        5.8807526661
  O        11.7079704647        7.9835592672        6.4555372489
  H        11.6156528722        8.7777107489        5.8627461331
  H        12.0678057536        7.0423615396        6.0773325844
  O        16.4118541375        5.9784632865        5.7849432915
  H        17.4162018373        5.7273767220        5.6332901150
  H        16.4717986493        6.9309010140        5.5039880338
  O        12.5027584162       -0.8968986846        7.6402615200
  H        11.5039046553       -0.8582020757        7.4143338861
  H        12.3282153580       -0.6838145621        8.5683128682
  O        19.3896662690        2.4833579893        9.0624622703
  H        18.8144798606        1.6946191321        9.3282198972
  H        20.1147624579        2.4225789131        9.7543424178
  O        20.5427330690        7.9685617292        5.3188659232
  H        20.6797433785        7.9347143238        4.2678072494
  H        20.2967027674        8.8992222864        5.5508391010
  O        14.1369566396        7.0772484235        3.3340971442
  H        14.7168232511        7.0752213530        2.4956160780
  H        13.6006262622        7.8943153707        3.2095389104
  O        11.9284743764        1.6915169527        8.9388669799
  H        12.0470210168        1.7268499504        9.8717738969
  H        10.9779792648        1.7323784156        8.7344825176
  O        14.1256271613        2.4577548460       10.2102299372
  H        14.5898510122        1.6752063172       10.6524165376
  H        14.9108118131        3.0282433664       10.4655906144
  O        16.2159639286        3.8349346532        9.2288730291
  H        16.9767776128        3.9983004090        8.6097752382
  H        15.7098563931        4.6739120161        9.2090383777
  O        14.3149214793        5.7578253891       10.4134921445
  H        14.5785992379        4.8201894420       10.2224356890
  H        14.5868028226        5.7868122976       11.3295253023
  O        21.5265087454        4.0053134873        9.5785560348
  H        22.0710974283        4.2063460072        8.7547500935
  H        22.1067570982        3.6121171271       10.2390340295
     166
 i =      102, time =       30.600, E =     -1043.5061104030
  C        27.7765511121        5.8958900933        6.3846330931
  O        28.0628212691        7.0482090059        6.9257197543
  O        28.3432020578        5.2365799549        5.4770516046
  C        26.2662995447        5.1470446820        6.6808369297
  H        26.5048163992        4.2636593026        6.1404221539
  H        26.1548726398        4.9875478475        7.7687020968
  C        25.2520846973        5.8867288613        5.8029781980
  H        24.1448101699        5.8534763826        6.1580201595
  H        25.4289123880        6.9779591259        6.0850380131
  C        25.3418095875        5.7720587788        4.1939365380
  H        26.3537486506        5.3618978603        3.9601992784
  C        25.0766493057        6.9101165757        3.2247815159
  O        24.5755045138        7.9275740574        3.6531450750
  O        25.4489516192        5.8507760010        1.7917326387
  C        24.2752417324        4.5774634216        3.8167410975
  H        24.3412720466        4.4260893499        2.7026560809
  H        24.7548317335        3.7154434011        4.3084216751
  C        22.7681436262        4.8098095330        4.2919052031
  H        22.5111916523        5.8862912263        4.1799928660
  C        22.6628911723        4.4170956647        5.9599307066
  O        21.8049594048        4.9783877257        6.6325016609
  O        23.3347247611        3.4332414290        6.1831046503
  C        21.8333399256        4.0760615579        3.3927234627
  H        22.1398491696        3.9618453404        2.3636630829
  H        21.7312566777        3.0940145133        3.8494586213
  C        20.5268333944        4.8481222420        3.2474210957
  H        20.3591908621        5.3022351447        4.2222500178
  C        20.8569727772        5.9030159068        2.2858210446
  O        21.3222045537        5.8394623761        1.1389355004
  O        20.4221584998        7.0135557552        2.8212054296
  C        19.1193265425        4.5251905032        2.7113084549
  H        19.2203770598        4.4194391964        1.6164159648
  H        18.5570355504        5.4852632893        2.8153953616
  C        18.5661200632        3.3644477731        3.5763102930
  H        19.1806943043        2.5029143900        3.2865675268
  C        18.6148844557        3.4918722636        5.0724905713
  O        18.4000573935        4.7522837355        5.2607515788
  O        18.6653503111        2.4769479045        5.7511237451
  C        17.0953985521        3.1005822332        3.2801143143
  H        16.9578058920        2.5091692416        2.3058180551
  H        16.7943062617        2.4512235602        4.1121564634
  C        16.2095605663        4.3600931355        3.1943657507
  H        16.8672013553        5.1987298938        3.4918426198
  C        15.9023035501        4.6338915864        1.7321345393
  O        16.3270387675        5.8982988627        1.6230885947
  O        15.3323034270        4.0879394858        0.7910463891
  C        14.8491387219        4.5342880213        4.0442977879
  H        15.2491740645        4.5694878032        5.0825137679
  H        14.5154284039        5.5857589986        3.9767450337
  C        14.1973429083        1.7844173113        3.9243120020
  O        14.2738827670        1.6484685930        2.7067115597
  O        14.4992949805        1.7317631161        5.1093284680
  C        13.8409748532        3.4358220325        3.5393615006
  H        14.0177269519        3.3936847625        2.4329442956
  C        12.3738531963        3.4827316339        3.7647390065
  H        11.9871980934        2.5712005150        3.3170231729
  H        12.0999927644        3.3649724279        4.8294936011
  C        11.6136007468        4.6057221845        3.3336593684
  H        11.8331300660        4.6891044161        2.2260607497
  C        11.8980415363        5.9755070398        4.1097607075
  O        12.2468027649        5.9099355161        5.4566804737
  O        11.5961220971        7.0756402703        3.7870650856
  C        10.1158786572        4.6187264943        3.4366557062
  H         9.8792455393        4.5189380411        4.5063918019
  H         9.8030658013        5.6568984314        3.1052630219
  C         9.5392972416        3.5041574414        2.7481162023
  H        10.0001454058        2.5870580541        3.1296417301
  C         9.9851258221        3.6129640640        1.2397966589
  O         9.8198756528        2.5139032305        0.5791903555
  O        10.4731348147        4.5984536068        0.6990656465
  C         8.0000818041        3.5164127688        2.8074670986
  H         7.6374660311        4.2932247128        2.1096387232
  H         7.7896374879        2.5464059285        2.3877897294
  C         7.2619451107        3.8456517129        4.0874425258
  H         7.5365178283        3.4224737003        5.0445617993
  C         7.3871040573        5.4184650448        4.2348516901
  O         7.0343723237        5.8714573980        3.1515920845
  O         7.6871527846        5.8729094703        5.3101133859
  C         5.7273600875        3.7488138039        3.9968830619
  H         5.4566688929        4.0042700715        2.9502162073
  H         5.2842771984        4.5160695284        4.6677181478
  C         5.3129324127        2.3219834279        4.2684154051
  H         6.1225383054        1.6440186750        3.7519087592
  C         5.4507122507        1.7132613139        5.8220123672
  O         6.0097336994        2.5590649995        6.5525583656
  O         5.0625618588        0.4854813627        6.0599997650
  C         3.9659527128        1.6558123034        3.7698224493
  H         3.8827217468        1.7057600613        2.6634268586
  H         4.1083453682        0.5447340954        4.0644369079
  C         2.7871886170        2.4877918248        4.2910930842
  H         3.2626263564        3.4675699284        4.1570224614
  C         1.6457993274        2.7536640636        3.2196561452
  O         1.9427190943        3.4071310587        2.1470911920
  O         0.4498619322        2.7072333631        3.5773628409
  C         2.2966478621        2.5555177406        5.8148306735
  H         2.3445760059        1.6070393941        6.4567822602
  H         2.9787356485        3.1537509110        6.4644649526
  H         1.1879314541        2.8117351512        5.8452286437
 Cu        19.9155337698        4.2529343330        6.9638331216
 Pb        13.3607200167        4.0097083424        6.3915027813
  O        20.8502150618        7.1654460612       10.6200978372
  H        20.8550458952        6.1750799173       10.3839265444
  H        20.7219398053        6.9920125237       11.6075386622
  O        18.7643232519        4.7961398117        8.9326442523
  H        19.6115293886        4.5642036372        9.3382441910
  H        18.8089926073        5.7205089196        8.5025029513
  O        14.9257507756        1.4737997838        7.5807365525
  H        14.8263896502        1.5540590064        8.5964150702
  H        14.8710290171        0.4788890939        7.6995536987
  O        12.1081081145        6.1180836910        8.1956121492
  H        12.7274248636        5.9481702574        8.9379969608
  H        12.1257061201        7.0479532479        7.9393794560
  O        19.6208849930        6.0013131901        7.0849207770
  H        20.1611432238        6.5825821955        7.6690287255
  H        19.5275063823        6.9196187718        6.4543317559
  O        21.0995909491        2.5187396761        6.7713910888
  H        22.0400384853        2.4905926089        6.4227411734
  H        21.0143320903        1.7280613210        7.4300647748
  O        18.1605798708        0.4437637560        5.0357644677
  H        18.2367605668       -0.6547549229        4.7459368553
  H        17.1437593285        0.4657103237        5.0910181431
  O        14.8087003774        5.9026347469        7.6813369659
  H        15.6159202588        5.8633436419        7.0677216451
  H        14.5362341808        6.9277350358        7.6842524597
  O        11.2140852729        1.5689176617        5.0629782295
  H        11.3246631551        0.5557006287        5.1773373645
  H        10.3073410495        1.6702156511        5.4069784460
  O        24.0242038415        4.8740586249        9.0688215434
  H        24.0938029268        4.7444169204        8.1648651185
  H        24.1656775362        5.8069008974        9.1687048396
  O         9.4615887514        4.5824035546        6.8551820323
  H         9.1051622016        3.7889110405        7.3320759079
  H         9.0940170338        4.4902619226        5.8885140733
  O        11.7067851909        7.9824077916        6.4581762183
  H        11.6258182894        8.7807384682        5.8717374721
  H        12.0884585631        7.0493827255        6.0797971527
  O        16.4125438607        5.9720986300        5.7842100908
  H        17.4199344369        5.7239079838        5.6409057000
  H        16.4667103927        6.9315815528        5.5138296675
  O        12.5043142976       -0.8901359635        7.6416653392
  H        11.5083166752       -0.8647083302        7.4119907136
  H        12.3356873404       -0.6706971630        8.5673198774
  O        19.3893005592        2.4855647058        9.0634273779
  H        18.8060983695        1.6964537340        9.3257502389
  H        20.1246018514        2.4168052785        9.7434061266
  O        20.5399216750        7.9694055498        5.3190277090
  H        20.6638774245        7.9381400088        4.2601637145
  H        20.3112345397        8.8991786936        5.5623552427
  O        14.1385963353        7.0708399169        3.3329549862
  H        14.7133945481        7.0752753635        2.4862743738
  H        13.6228285083        7.8895076852        3.2130981883
  O        11.9236942605        1.6876764333        8.9373782526
  H        12.0371570677        1.7316813570        9.8797701749
  H        10.9756271691        1.7342455838        8.7303759010
  O        14.1271575942        2.4642519662       10.2176601508
  H        14.5918590969        1.6745463325       10.6569410180
  H        14.9226552328        3.0268605669       10.4654254426
  O        16.2179401612        3.8335083474        9.2277627978
  H        16.9758728487        4.0039264102        8.6128356747
  H        15.7123848580        4.6679927646        9.2015955990
  O        14.3153436515        5.7639566971       10.4188225082
  H        14.5663081463        4.8203706587       10.2087181781
  H        14.5841462606        5.7792595261       11.3369743571
  O        21.5255765665        4.0058752469        9.5802898953
  H        22.0635437545        4.1987930339        8.7464680290
  H        22.1084241078        3.6175915551       10.2430883864
     166
 i =      103, time =       30.900, E =     -1043.5103988245
  C        27.7770211699        5.8959651908        6.3835574271
  O        28.0615281837        7.0477409471        6.9221809255
  O        28.3451875890        5.2354317654        5.4781612122
  C        26.2674295817        5.1447908258        6.6806985985
  H        26.5064930883        4.2643428678        6.1345087700
  H        26.1543161209        4.9981263424        7.7661346519
  C        25.2547103096        5.8854907479        5.8052852125
  H        24.1323901800        5.8511698423        6.1560162055
  H        25.4273408697        6.9739220466        6.0927374054
  C        25.3436811010        5.7744968108        4.1953254291
  H        26.3626325318        5.3750905596        3.9606460431
  C        25.0758176169        6.9144117611        3.2263545771
  O        24.5772473787        7.9358004706        3.6517446631
  O        25.4484628530        5.8467065545        1.7950876113
  C        24.2783552287        4.5777420401        3.8163267168
  H        24.3424017196        4.4259600168        2.7003369394
  H        24.7622893061        3.7186752578        4.3102385570
  C        22.7701650852        4.8083851147        4.2933764661
  H        22.4995075135        5.8764234246        4.1838677920
  C        22.6655955216        4.4198724492        5.9564309229
  O        21.8062392277        4.9765498372        6.6324243713
  O        23.3362614478        3.4344770649        6.1858794587
  C        21.8348144508        4.0732681805        3.3948734558
  H        22.1464042769        3.9598670229        2.3528628953
  H        21.7369791936        3.0844147395        3.8408175925
  C        20.5273108977        4.8445745669        3.2474987802
  H        20.3605372007        5.3054216436        4.2317935860
  C        20.8553694580        5.8990027917        2.2880302957
  O        21.3242101155        5.8371815353        1.1389939593
  O        20.4196404754        7.0121958372        2.8208479957
  C        19.1183526892        4.5285353596        2.7107624350
  H        19.2070778483        4.4237782039        1.6088284510
  H        18.5674627136        5.4884204377        2.8140292651
  C        18.5646860011        3.3649125548        3.5731253216
  H        19.1823969569        2.4995147617        3.2803427109
  C        18.6113863125        3.4879426250        5.0734960568
  O        18.3967650516        4.7465029746        5.2612009982
  O        18.6642174411        2.4776640073        5.7460163498
  C        17.0972666798        3.1004652796        3.2814727377
  H        16.9583832607        2.5068924256        2.3042589396
  H        16.7866801846        2.4644759182        4.1080458060
  C        16.2092824558        4.3601624831        3.1951455157
  H        16.8698122071        5.2035552660        3.4791031536
  C        15.9034977923        4.6337861720        1.7281303951
  O        16.3294624345        5.8973036866        1.6202738149
  O        15.3307678897        4.0860860565        0.7877928605
  C        14.8503799883        4.5348891716        4.0454360816
  H        15.2400437536        4.5747258259        5.0794251060
  H        14.5094335323        5.5911767082        3.9731369097
  C        14.1960807463        1.7862209780        3.9237306118
  O        14.2761720495        1.6651430211        2.6998239118
  O        14.4984825183        1.7288009882        5.1101652798
  C        13.8402862626        3.4380869100        3.5401515070
  H        14.0126454570        3.4024815709        2.4346278784
  C        12.3745684946        3.4814246771        3.7649711431
  H        11.9861535059        2.5705610841        3.3251508513
  H        12.1033312641        3.3592768010        4.8312260940
  C        11.6134691500        4.6057978166        3.3314922147
  H        11.8359084982        4.6821235825        2.2269529013
  C        11.8974125459        5.9742446207        4.1060073813
  O        12.2482072716        5.9128878328        5.4548293461
  O        11.5952456598        7.0713297934        3.7841537614
  C        10.1154171299        4.6169589153        3.4360814405
  H         9.8868217448        4.5151162416        4.5070117949
  H         9.8034345031        5.6532755284        3.1127295189
  C         9.5412210983        3.5055938248        2.7464436358
  H         9.9957263717        2.5914023962        3.1281701258
  C         9.9849205243        3.6182803356        1.2370667740
  O         9.8206951089        2.5197518080        0.5791743413
  O        10.4727006890        4.6026939288        0.7005634782
  C         7.9997652418        3.5165335756        2.8098725492
  H         7.6401108315        4.3030979850        2.1129011482
  H         7.7935014782        2.5585198053        2.3791194466
  C         7.2628743813        3.8453185354        4.0882606654
  H         7.5402950449        3.4257383543        5.0467142154
  C         7.3858354469        5.4184198976        4.2343195758
  O         7.0335919830        5.8717357817        3.1494334793
  O         7.6882938991        5.8726520361        5.3106313057
  C         5.7279262323        3.7491496113        3.9979235610
  H         5.4554929841        4.0010536443        2.9440768014
  H         5.2830914619        4.5180765246        4.6702444282
  C         5.3103665170        2.3211333808        4.2712231767
  H         6.1206294741        1.6372197378        3.7562322012
  C         5.4491269573        1.7119163341        5.8216670962
  O         6.0088828052        2.5614660286        6.5510432300
  O         5.0641715977        0.4828080819        6.0589454065
  C         3.9672993169        1.6578323421        3.7697062972
  H         3.8833786470        1.7091655426        2.6538368949
  H         4.1089679976        0.5486575293        4.0650392000
  C         2.7877682279        2.4896352390        4.2894835574
  H         3.2574960083        3.4582527621        4.1619751084
  C         1.6430440068        2.7531346185        3.2156783130
  O         1.9418550594        3.4067623524        2.1439984204
  O         0.4480355127        2.7070930158        3.5782825940
  C         2.2939961632        2.5590712256        5.8146351893
  H         2.3468624971        1.6098208270        6.4515934633
  H         2.9810819066        3.1791734616        6.4496432553
  H         1.1850336018        2.8189369470        5.8375618923
 Cu        19.9152256655        4.2523903842        6.9648047123
 Pb        13.3610039964        4.0096374144        6.3913918260
  O        20.8506592661        7.1652719276       10.6176846203
  H        20.8505491895        6.1814645930       10.3794525355
  H        20.7194987879        6.9887925944       11.6045360955
  O        18.7609510968        4.7921933327        8.9363820634
  H        19.6118982101        4.5614652262        9.3287656026
  H        18.7979208129        5.7152018222        8.5158786109
  O        14.9284270464        1.4714010668        7.5805672368
  H        14.8185105325        1.5333643146        8.6079354353
  H        14.8643404968        0.4729920483        7.6970657950
  O        12.1099299061        6.1128647362        8.1979555910
  H        12.7213432088        5.9431787164        8.9465660379
  H        12.1205547540        7.0481579896        7.9476760916
  O        19.6192450381        5.9958000782        7.0834073285
  H        20.1472194307        6.5823811789        7.6713986934
  H        19.5357518905        6.9182789350        6.4571631170
  O        21.0998410451        2.5211546615        6.7694751874
  H        22.0457601005        2.4958239760        6.4199737251
  H        21.0158086067        1.7348978260        7.4228236663
  O        18.1600944360        0.4439512672        5.0319191438
  H        18.2259983797       -0.6602433914        4.7473189457
  H        17.1467613236        0.4650253506        5.1002897182
  O        14.8076674758        5.9026716857        7.6820613598
  H        15.6210082241        5.8653460587        7.0728000180
  H        14.5405325050        6.9349171067        7.6896008571
  O        11.2126582685        1.5645727803        5.0650656577
  H        11.3155922133        0.5486611071        5.1847115326
  H        10.2981523492        1.6646886590        5.4020428961
  O        24.0271993441        4.8724710511        9.0701673430
  H        24.0981588287        4.7403938921        8.1584455370
  H        24.1557376023        5.8070356780        9.1603559281
  O         9.4603888308        4.5786970414        6.8547961840
  H         9.0943733091        3.7960511071        7.3364876914
  H         9.0932004673        4.4774682321        5.8959654866
  O        11.7051230502        7.9809746921        6.4610140280
  H        11.6369856748        8.7879070185        5.8795334111
  H        12.1102952498        7.0619869538        6.0824371174
  O        16.4127709651        5.9658432912        5.7837551628
  H        17.4235222441        5.7182509540        5.6461770866
  H        16.4642288571        6.9338649058        5.5235974063
  O        12.5052331951       -0.8827073296        7.6432381892
  H        11.5154425646       -0.8702048808        7.4095450814
  H        12.3429834474       -0.6595291662        8.5679112214
  O        19.3890211545        2.4871290699        9.0650171329
  H        18.7993543668        1.6965880641        9.3222206653
  H        20.1332786953        2.4113896499        9.7311149565
  O        20.5376036288        7.9692122622        5.3190625157
  H        20.6487852772        7.9419292798        4.2531270628
  H        20.3251008345        8.8991935552        5.5772342260
  O        14.1407658550        7.0650794163        3.3314349972
  H        14.7123968623        7.0735747273        2.4801891938
  H        13.6437845895        7.8866672622        3.2169992001
  O        11.9189215456        1.6835798805        8.9360613444
  H        12.0266777917        1.7368141468        9.8907196809
  H        10.9750552171        1.7351023425        8.7289821711
  O        14.1288240792        2.4706233534       10.2245937056
  H        14.5893614019        1.6724618718       10.6604877481
  H        14.9335249180        3.0234480733       10.4676045333
  O        16.2200255939        3.8318720307        9.2274379474
  H        16.9749312264        4.0074417890        8.6145349058
  H        15.7153283003        4.6619640991        9.1964449014
  O        14.3155899965        5.7701155742       10.4241862124
  H        14.5519315472        4.8211947962       10.1946284440
  H        14.5813126341        5.7747382275       11.3470195859
  O        21.5248938399        4.0061059839        9.5823228893
  H        22.0586339763        4.1910233043        8.7394128949
  H        22.1131711625        3.6242517898       10.2469048975
     166
 i =      104, time =       31.200, E =     -1043.5124745073
  C        27.7773323985        5.8960725863        6.3827270075
  O        28.0599208710        7.0475604740        6.9189697773
  O        28.3472044461        5.2338733513        5.4792142514
  C        26.2688504353        5.1430866905        6.6805700776
  H        26.5067864476        4.2612426206        6.1277134450
  H        26.1543528363        5.0077469282        7.7656975864
  C        25.2563693474        5.8840320659        5.8077731945
  H        24.1183808420        5.8472104490        6.1516144736
  H        25.4268847057        6.9682613976        6.1002547448
  C        25.3451216806        5.7759694401        4.1964407379
  H        26.3686083258        5.3876407108        3.9587434643
  C        25.0751654628        6.9186607267        3.2276626907
  O        24.5790287694        7.9439231846        3.6498645683
  O        25.4481511506        5.8428881990        1.7991631088
  C        24.2815423298        4.5777646591        3.8158363855
  H        24.3396649301        4.4281842031        2.6985189532
  H        24.7702496700        3.7235801302        4.3115543560
  C        22.7724680522        4.8069255644        4.2944415298
  H        22.4879537559        5.8696955536        4.1868407454
  C        22.6681366292        4.4227908657        5.9524496946
  O        21.8081993327        4.9746617198        6.6320209706
  O        23.3378223729        3.4360718734        6.1891045436
  C        21.8363014464        4.0700119870        3.3969349174
  H        22.1530086889        3.9600454544        2.3432079519
  H        21.7392060719        3.0741074290        3.8302358389
  C        20.5278822168        4.8402290681        3.2473095033
  H        20.3622995307        5.3061469800        4.2438561319
  C        20.8532228132        5.8954983048        2.2898769522
  O        21.3264632838        5.8353039705        1.1393435523
  O        20.4170050569        7.0114066039        2.8203687449
  C        19.1174437841        4.5310901160        2.7102372098
  H        19.1932405978        4.4275907624        1.6043463642
  H        18.5760987622        5.4900242458        2.8125112271
  C        18.5629176830        3.3649938579        3.5700984560
  H        19.1848393285        2.4969730965        3.2716819264
  C        18.6084380167        3.4847317352        5.0741954110
  O        18.3932224947        4.7405088030        5.2611955409
  O        18.6627686375        2.4778080587        5.7409318397
  C        17.0989585294        3.1004696448        3.2824155711
  H        16.9589110447        2.5057218749        2.3008247739
  H        16.7792918718        2.4779684921        4.1025116206
  C        16.2096985577        4.3611631645        3.1956313880
  H        16.8717678627        5.2070420580        3.4656660607
  C        15.9046346391        4.6339104415        1.7246926850
  O        16.3312083568        5.8960932348        1.6177529860
  O        15.3293351012        4.0844241857        0.7850532743
  C        14.8513007203        4.5348299563        4.0461943840
  H        15.2313716136        4.5803078806        5.0748713038
  H        14.5034344979        5.5959930502        3.9697254134
  C        14.1945843477        1.7882212789        3.9228814669
  O        14.2784750501        1.6807549391        2.6928785127
  O        14.4974602476        1.7254951581        5.1108942370
  C        13.8391216536        3.4400869384        3.5409315443
  H        14.0067552366        3.4145320340        2.4417355706
  C        12.3750017506        3.4800259906        3.7657300397
  H        11.9823153904        2.5675634529        3.3320360383
  H        12.1049168483        3.3539349895        4.8328194456
  C        11.6131578695        4.6059720296        3.3289186460
  H        11.8353333872        4.6751460263        2.2261563446
  C        11.8969592215        5.9726837780        4.1027184175
  O        12.2494430813        5.9162380065        5.4529317361
  O        11.5940349430        7.0669218795        3.7808304128
  C        10.1150348627        4.6148942932        3.4351106106
  H         9.8978263997        4.5156282149        4.5079715860
  H         9.8052762111        5.6502786773        3.1194627839
  C         9.5428964955        3.5072636265        2.7445717106
  H         9.9899622598        2.5943359001        3.1266407996
  C         9.9843686474        3.6227373870        1.2343650904
  O         9.8218840087        2.5252893386        0.5787287638
  O        10.4723680647        4.6069753762        0.7023546807
  C         8.0000668436        3.5165978563        2.8128392624
  H         7.6427457378        4.3143680980        2.1162781560
  H         7.7976071311        2.5687019232        2.3709182362
  C         7.2635547073        3.8451943539        4.0891720822
  H         7.5452107407        3.4286215194        5.0493070052
  C         7.3857472130        5.4188313742        4.2338602517
  O         7.0328935288        5.8724212852        3.1472725342
  O         7.6893564051        5.8720247111        5.3117020648
  C         5.7284255491        3.7501099475        3.9992077774
  H         5.4553395873        3.9987340422        2.9400815636
  H         5.2831353965        4.5195563861        4.6751035214
  C         5.3082518185        2.3196723244        4.2739754279
  H         6.1169163334        1.6314191247        3.7601366585
  C         5.4486158556        1.7100835180        5.8211570472
  O         6.0079036071        2.5636540038        6.5496524576
  O         5.0663509408        0.4794259511        6.0579011996
  C         3.9698296535        1.6593145974        3.7698313185
  H         3.8851001519        1.7108997876        2.6468526624
  H         4.1091258995        0.5519410403        4.0680438351
  C         2.7882805712        2.4916889587        4.2880938496
  H         3.2493927937        3.4518955475        4.1662866120
  C         1.6402550661        2.7526424504        3.2120563642
  O         1.9407075336        3.4063691290        2.1412511536
  O         0.4462590878        2.7067635532        3.5785651504
  C         2.2915848718        2.5631394214        5.8141744921
  H         2.3510629875        1.6131937312        6.4490870917
  H         2.9844723672        3.2071409159        6.4341721143
  H         1.1817725365        2.8244750577        5.8287965596
 Cu        19.9146446638        4.2517559310        6.9656097748
 Pb        13.3611547726        4.0095643109        6.3914580973
  O        20.8506974784        7.1647867761       10.6154366993
  H        20.8441287881        6.1896957784       10.3754395285
  H        20.7174008060        6.9874618234       11.6006341047
  O        18.7569047227        4.7879788930        8.9402057052
  H        19.6124309944        4.5575137799        9.3220616195
  H        18.7884827944        5.7106308658        8.5266825869
  O        14.9306444051        1.4699245008        7.5810899648
  H        14.8114335053        1.5161294241        8.6201535361
  H        14.8601635317        0.4672703213        7.6934894166
  O        12.1124386625        6.1074043935        8.1999690351
  H        12.7168029234        5.9387355331        8.9559574402
  H        12.1146151421        7.0481900445        7.9551556512
  O        19.6179374841        5.9903483412        7.0820466850
  H        20.1360499009        6.5848288021        7.6742426340
  H        19.5427774539        6.9179157175        6.4576539771
  O        21.1008671729        2.5243059460        6.7682768467
  H        22.0494756004        2.5015961904        6.4169289153
  H        21.0165805471        1.7403217671        7.4134981009
  O        18.1588191107        0.4444334361        5.0275272453
  H        18.2195375651       -0.6662040988        4.7498122646
  H        17.1505087559        0.4668142010        5.1099902843
  O        14.8070645728        5.9023000723        7.6829747968
  H        15.6250136633        5.8673501503        7.0775421202
  H        14.5443602983        6.9414261299        7.6955843021
  O        11.2118185750        1.5604044599        5.0670749268
  H        11.3071007959        0.5418189380        5.1911007857
  H        10.2873322642        1.6566517719        5.3981204762
  O        24.0303088791        4.8708919709        9.0717249464
  H        24.1012680044        4.7390456511        8.1512973482
  H        24.1459196251        5.8092898577        9.1538102183
  O         9.4591090524        4.5753976630        6.8543928081
  H         9.0842442977        3.8033809431        7.3422047360
  H         9.0937046051        4.4655515550        5.9038533441
  O        11.7034961397        7.9793566945        6.4634588820
  H        11.6499216866        8.7952348516        5.8868258543
  H        12.1300242413        7.0752950980        6.0872375937
  O        16.4127720736        5.9592168159        5.7830166226
  H        17.4256247503        5.7125108563        5.6519057505
  H        16.4609180814        6.9369968999        5.5358914088
  O        12.5057100202       -0.8759363388        7.6447966023
  H        11.5251905685       -0.8746989109        7.4053039980
  H        12.3495899301       -0.6515835975        8.5675971925
  O        19.3889443641        2.4889383149        9.0666086517
  H        18.7937896809        1.6972284159        9.3161815728
  H        20.1429701777        2.4070783853        9.7178510220
  O        20.5353610115        7.9687908219        5.3191512392
  H        20.6313494699        7.9449922612        4.2467517419
  H        20.3400065331        8.8989271881        5.5919538638
  O        14.1432281046        7.0593243844        3.3300714574
  H        14.7117972963        7.0704383155        2.4737968239
  H        13.6651481893        7.8843628780        3.2211271607
  O        11.9140902327        1.6788239618        8.9347539510
  H        12.0165563945        1.7409399551        9.9027068935
  H        10.9722151660        1.7343622133        8.7257117116
  O        14.1302193807        2.4761951141       10.2312373961
  H        14.5857881415        1.6723445189       10.6622974511
  H        14.9435843131        3.0203482904       10.4735929425
  O        16.2220822293        3.8312135148        9.2279930372
  H        16.9736912683        4.0090521015        8.6177590515
  H        15.7148334478        4.6560728097        9.1901945809
  O        14.3158372853        5.7765622619       10.4289944270
  H        14.5370422695        4.8215051643       10.1819127337
  H        14.5793580213        5.7695630910       11.3615138640
  O        21.5237352808        4.0058478222        9.5841918213
  H        22.0528008974        4.1821505831        8.7302827330
  H        22.1189649129        3.6344253883       10.2493139187
     166
 i =      105, time =       31.500, E =     -1043.5138251484
  C        27.7777884006        5.8957612274        6.3822680775
  O        28.0587588949        7.0472001932        6.9153527549
  O        28.3492348667        5.2322202461        5.4800544281
  C        26.2704280385        5.1414249589        6.6805266375
  H        26.5048096650        4.2558049383        6.1214928000
  H        26.1546555470        5.0159635897        7.7628720014
  C        25.2581942735        5.8827637322        5.8103068082
  H        24.1074123323        5.8423952349        6.1456105389
  H        25.4251458663        6.9602087293        6.1106033804
  C        25.3463044841        5.7777418131        4.1978003556
  H        26.3735802270        5.4006757897        3.9567170161
  C        25.0745820421        6.9232745104        3.2293760016
  O        24.5807486247        7.9521223951        3.6479202450
  O        25.4479997573        5.8393829352        1.8026537722
  C        24.2848496018        4.5778446052        3.8149732203
  H        24.3400176375        4.4320306124        2.6989688771
  H        24.7785407770        3.7280963975        4.3165690569
  C        22.7751699945        4.8057213324        4.2956759246
  H        22.4759388969        5.8621757657        4.1867345164
  C        22.6708547393        4.4261300304        5.9486185485
  O        21.8101840441        4.9731089768        6.6320877466
  O        23.3394348521        3.4377615017        6.1921792902
  C        21.8376938419        4.0665003661        3.3991268888
  H        22.1598761847        3.9582249570        2.3358210469
  H        21.7425688374        3.0651231731        3.8206617876
  C        20.5280060480        4.8353083057        3.2475395981
  H        20.3621165644        5.3052038928        4.2531855662
  C        20.8506058024        5.8922076006        2.2916209848
  O        21.3289563339        5.8337537037        1.1395453514
  O        20.4144776782        7.0101370611        2.8194939066
  C        19.1168818938        4.5329164488        2.7099537510
  H        19.1797333452        4.4295383369        1.6010389977
  H        18.5869170676        5.4907300885        2.8118829952
  C        18.5616242257        3.3649401713        3.5668027532
  H        19.1879103467        2.4968219562        3.2651607935
  C        18.6055305208        3.4813719153        5.0748662121
  O        18.3892934738        4.7342795977        5.2618896309
  O        18.6614960811        2.4783470324        5.7359998323
  C        17.1004040678        3.1010261717        3.2831094521
  H        16.9584666858        2.5054573473        2.2994037366
  H        16.7726763792        2.4912764064        4.0970251611
  C        16.2105070395        4.3624361904        3.1962636990
  H        16.8730738245        5.2092356692        3.4518021753
  C        15.9054640137        4.6340054648        1.7211561454
  O        16.3331142404        5.8944129207        1.6144826458
  O        15.3271279985        4.0826412995        0.7822365319
  C        14.8520189336        4.5360037612        4.0470170074
  H        15.2237796430        4.5866443118        5.0706670242
  H        14.4998281422        5.5999716259        3.9632635567
  C        14.1934344716        1.7899823869        3.9228030178
  O        14.2805537153        1.6961832218        2.6856417228
  O        14.4962716174        1.7213161593        5.1113402653
  C        13.8378773012        3.4418487549        3.5410357708
  H        13.9982501077        3.4245973522        2.4492484408
  C        12.3759340737        3.4785255686        3.7670492332
  H        11.9803771960        2.5629144810        3.3386169904
  H        12.1068814451        3.3489216818        4.8317931065
  C        11.6122061152        4.6063724845        3.3261105025
  H        11.8363352108        4.6670341890        2.2245702647
  C        11.8966695794        5.9710149700        4.0999017206
  O        12.2508065556        5.9190689781        5.4516236789
  O        11.5931509276        7.0633915336        3.7774588587
  C        10.1147850511        4.6130066803        3.4348004430
  H         9.9091698486        4.5165246610        4.5099095395
  H         9.8055404308        5.6502125012        3.1268282084
  C         9.5444525515        3.5081559135        2.7428619679
  H         9.9841014771        2.5969825803        3.1236392042
  C         9.9838629803        3.6262896962        1.2320470291
  O         9.8226330976        2.5312414896        0.5784328910
  O        10.4728375440        4.6115713575        0.7034499683
  C         7.9994201115        3.5172918819        2.8156458273
  H         7.6462641830        4.3250261988        2.1195265728
  H         7.8029374279        2.5780108168        2.3635829051
  C         7.2641412077        3.8453713706        4.0894646363
  H         7.5513835594        3.4306433063        5.0499514745
  C         7.3851079480        5.4187192388        4.2335142661
  O         7.0326328283        5.8737962259        3.1445693867
  O         7.6901548869        5.8712853303        5.3129571403
  C         5.7287575199        3.7520336320        4.0002882556
  H         5.4543785212        3.9964975727        2.9374113693
  H         5.2833163731        4.5199044549        4.6798092700
  C         5.3067056499        2.3185387423        4.2762946942
  H         6.1126538495        1.6268712922        3.7649965272
  C         5.4479717197        1.7081369906        5.8201847435
  O         6.0068336118        2.5655153145        6.5482521096
  O         5.0688652326        0.4760568758        6.0572987487
  C         3.9721066679        1.6614343546        3.7702414805
  H         3.8877080534        1.7118807889        2.6470657472
  H         4.1110867596        0.5549925460        4.0727343619
  C         2.7894420417        2.4937146063        4.2865201614
  H         3.2426767984        3.4481237508        4.1715181953
  C         1.6375786715        2.7523418654        3.2085230249
  O         1.9397288938        3.4058889759        2.1383315157
  O         0.4446275888        2.7060841243        3.5790796754
  C         2.2894079063        2.5665797788        5.8135676993
  H         2.3540187993        1.6161960061        6.4483975192
  H         2.9864374011        3.2334566600        6.4186505994
  H         1.1799048217        2.8305358269        5.8190914519
 Cu        19.9142728082        4.2511696126        6.9662916917
 Pb        13.3615232633        4.0093829025        6.3914171448
  O        20.8507761109        7.1638254149       10.6127376737
  H        20.8362287843        6.1992950051       10.3722100301
  H        20.7149106561        6.9899586913       11.5951784964
  O        18.7527780655        4.7836796601        8.9442351289
  H        19.6161553230        4.5520834946        9.3157965373
  H        18.7778250961        5.7051195903        8.5387567871
  O        14.9323274879        1.4689524052        7.5817325260
  H        14.8033247412        1.5012718024        8.6297151852
  H        14.8558698789        0.4638165697        7.6920933074
  O        12.1153054848        6.1022730083        8.2019380318
  H        12.7116650749        5.9344060703        8.9652089129
  H        12.1084441789        7.0507353339        7.9636295843
  O        19.6167621800        5.9852192899        7.0800976520
  H        20.1249233873        6.5860039953        7.6783379654
  H        19.5462514544        6.9177703065        6.4602278282
  O        21.1019186954        2.5276165641        6.7669195320
  H        22.0533652669        2.5069903017        6.4150864919
  H        21.0182982302        1.7483870763        7.4026137253
  O        18.1576083148        0.4450485711        5.0238414718
  H        18.2105222982       -0.6708471845        4.7532528808
  H        17.1564739644        0.4683162103        5.1192728913
  O        14.8063174224        5.9027911241        7.6834248167
  H        15.6279157244        5.8710044739        7.0825799835
  H        14.5480319090        6.9458765299        7.7023102670
  O        11.2109803282        1.5565285504        5.0691582556
  H        11.3011208205        0.5359938503        5.1958193725
  H        10.2793617036        1.6474182631        5.3934954745
  O        24.0333473007        4.8687637562        9.0735720747
  H        24.1044180371        4.7357050608        8.1400794091
  H        24.1377157410        5.8139286269        9.1483389952
  O         9.4581216598        4.5726167353        6.8540604865
  H         9.0744556363        3.8082672682        7.3480706838
  H         9.0961497483        4.4558128995        5.9131254882
  O        11.7022026732        7.9782073642        6.4660552426
  H        11.6612313652        8.8060701884        5.8934915823
  H        12.1464091793        7.0907856045        6.0911047897
  O        16.4129878719        5.9529227303        5.7820832898
  H        17.4265216957        5.7084603988        5.6562481502
  H        16.4558191084        6.9405813798        5.5478167684
  O        12.5057027814       -0.8690167703        7.6459805998
  H        11.5389731637       -0.8797738378        7.3979003133
  H        12.3583203463       -0.6466719110        8.5693160681
  O        19.3889561468        2.4908731659        9.0681852820
  H        18.7872221571        1.6991393943        9.3104263391
  H        20.1521432853        2.4044271258        9.7063124576
  O        20.5331353502        7.9679726109        5.3187974922
  H        20.6111970568        7.9480803863        4.2429437975
  H        20.3546131995        8.8964357780        5.6024733659
  O        14.1456868754        7.0542793189        3.3284059109
  H        14.7113661407        7.0675608151        2.4701992866
  H        13.6853979702        7.8843637615        3.2240051330
  O        11.9088271919        1.6734818644        8.9330183164
  H        12.0074385342        1.7437957499        9.9165479190
  H        10.9716330995        1.7306002213        8.7223408411
  O        14.1321180137        2.4814526912       10.2379359045
  H        14.5809923405        1.6734881650       10.6661297130
  H        14.9519025868        3.0181550756       10.4780724585
  O        16.2240688541        3.8308497027        9.2280646008
  H        16.9729996126        4.0095238707        8.6205067856
  H        15.7114271536        4.6500802874        9.1849464128
  O        14.3159737984        5.7823772665       10.4330250064
  H        14.5237165703        4.8252695336       10.1683919145
  H        14.5781829053        5.7675186768       11.3764485170
  O        21.5220515834        4.0054274864        9.5861992172
  H        22.0479112153        4.1761651167        8.7216195672
  H        22.1240572379        3.6430285075       10.2506621585
     166
 i =      106, time =       31.800, E =     -1043.5141285371
  C        27.7780497771        5.8955958063        6.3812104363
  O        28.0577425414        7.0467801037        6.9116608450
  O        28.3515024954        5.2303773659        5.4813667024
  C        26.2720264288        5.1394890343        6.6795284711
  H        26.5027799123        4.2472119109        6.1156475695
  H        26.1540317113        5.0232391529        7.7602206633
  C        25.2596995276        5.8815355404        5.8128033307
  H        24.0990545524        5.8358634959        6.1409997935
  H        25.4215590883        6.9512015689        6.1215517886
  C        25.3471985533        5.7789612717        4.1992300267
  H        26.3773036158        5.4151754309        3.9553296340
  C        25.0738593050        6.9276638929        3.2307502782
  O        24.5822674238        7.9599004139        3.6454676558
  O        25.4481360676        5.8364904912        1.8061816587
  C        24.2881598468        4.5788096573        3.8137194690
  H        24.3415569144        4.4390066522        2.6993581083
  H        24.7867169515        3.7336037961        4.3203458667
  C        22.7777936449        4.8043831255        4.2968054773
  H        22.4631246659        5.8537464973        4.1870140288
  C        22.6733455955        4.4293781232        5.9447504165
  O        21.8119149312        4.9716574595        6.6324933681
  O        23.3411334189        3.4394847992        6.1955584643
  C        21.8391624097        4.0621826787        3.4011161001
  H        22.1679258330        3.9554458015        2.3300996521
  H        21.7455927861        3.0576949321        3.8115055292
  C        20.5281839214        4.8305765568        3.2477589888
  H        20.3622774742        5.3033225703        4.2606228896
  C        20.8482393213        5.8895859974        2.2931749665
  O        21.3316476966        5.8317007044        1.1389272217
  O        20.4122310645        7.0092571789        2.8180301258
  C        19.1167070910        4.5350899704        2.7104497675
  H        19.1664529479        4.4307478242        1.5999831816
  H        18.5974097379        5.4902657135        2.8091393841
  C        18.5602008566        3.3643043549        3.5627824759
  H        19.1912152311        2.4954532520        3.2593370009
  C        18.6024599224        3.4777528518        5.0751284305
  O        18.3860995519        4.7278254212        5.2622919413
  O        18.6599620006        2.4798651629        5.7312774654
  C        17.1017995633        3.1011560688        3.2832634528
  H        16.9563010248        2.5064139198        2.2998546210
  H        16.7672960825        2.5030052693        4.0908527805
  C        16.2108275441        4.3638815642        3.1966488771
  H        16.8727798559        5.2119517805        3.4391560029
  C        15.9065477660        4.6348113298        1.7178435784
  O        16.3356593959        5.8925504773        1.6111721511
  O        15.3249862648        4.0809888136        0.7789481502
  C        14.8527794431        4.5364938763        4.0481726078
  H        15.2183199417        4.5924484811        5.0660752679
  H        14.4967623951        5.6006821080        3.9587276809
  C        14.1932793143        1.7917117117        3.9223239242
  O        14.2828919363        1.7110272794        2.6793960090
  O        14.4954926400        1.7163486998        5.1124722129
  C        13.8364651189        3.4435159165        3.5413234617
  H        13.9884707194        3.4324440872        2.4559767571
  C        12.3771970424        3.4772093091        3.7677356256
  H        11.9764117723        2.5567105192        3.3450104041
  H        12.1087779897        3.3441998189        4.8306812132
  C        11.6113643889        4.6066623286        3.3241012108
  H        11.8358425101        4.6606584561        2.2248498100
  C        11.8968553345        5.9694100696        4.0975909423
  O        12.2527727457        5.9214827095        5.4503095972
  O        11.5918964589        7.0599023567        3.7744712619
  C        10.1156244434        4.6114612845        3.4349682300
  H         9.9219527621        4.5154035604        4.5115093978
  H         9.8035680126        5.6485676434        3.1338674868
  C         9.5453072984        3.5094361009        2.7413124770
  H         9.9774868643        2.5993533470        3.1217430837
  C         9.9828538834        3.6294055883        1.2297821581
  O         9.8225085507        2.5371966300        0.5781336427
  O        10.4736616865        4.6156798032        0.7048005763
  C         7.9994717928        3.5177321902        2.8184185973
  H         7.6504348393        4.3374937909        2.1262359922
  H         7.8091048007        2.5860829196        2.3535978493
  C         7.2644068232        3.8455714754        4.0895981091
  H         7.5577420066        3.4313816759        5.0504087060
  C         7.3842579616        5.4183212889        4.2327600173
  O         7.0324203842        5.8746532039        3.1416352639
  O         7.6908118413        5.8712936160        5.3145786441
  C         5.7292335206        3.7545745992        4.0015475851
  H         5.4544657004        3.9943730523        2.9353792225
  H         5.2836662264        4.5211813161        4.6853635717
  C         5.3054745448        2.3172680772        4.2784303048
  H         6.1076326117        1.6239132102        3.7714759579
  C         5.4471127934        1.7055249295        5.8190438823
  O         6.0056186826        2.5673809511        6.5466917243
  O         5.0707447760        0.4729703031        6.0566735699
  C         3.9742203980        1.6636666232        3.7714414670
  H         3.8915504221        1.7110483633        2.6438382156
  H         4.1135082324        0.5539523518        4.0766023343
  C         2.7903384040        2.4951950378        4.2850756966
  H         3.2360236643        3.4467483061        4.1736759878
  C         1.6352237113        2.7523288183        3.2052174248
  O         1.9388033338        3.4052730498        2.1352144392
  O         0.4426551764        2.7051226912        3.5795736305
  C         2.2872259832        2.5697690806        5.8134135078
  H         2.3559621132        1.6199536497        6.4469284519
  H         2.9889519820        3.2579793723        6.4028646394
  H         1.1802235997        2.8357344486        5.8082362722
 Cu        19.9137441038        4.2506219670        6.9670457966
 Pb        13.3617814369        4.0092032442        6.3914732461
  O        20.8509850886        7.1621088517       10.6101801839
  H        20.8293927572        6.2070147438       10.3685842875
  H        20.7133208183        6.9920282437       11.5899910434
  O        18.7488018786        4.7793096453        8.9483337665
  H        19.6218901880        4.5496187367        9.3096626715
  H        18.7680449720        5.6954548825        8.5507036019
  O        14.9342380830        1.4687037181        7.5821739179
  H        14.7971129844        1.4896014244        8.6385248229
  H        14.8522961526        0.4618775010        7.6885493697
  O        12.1181765166        6.0965082792        8.2041688218
  H        12.7040760027        5.9305333661        8.9748438874
  H        12.1042740244        7.0536431085        7.9707221246
  O        19.6157125377        5.9798461804        7.0783405073
  H        20.1141448804        6.5881399793        7.6845146757
  H        19.5518103413        6.9170465424        6.4628533611
  O        21.1028165585        2.5316185958        6.7659119768
  H        22.0565177318        2.5105047438        6.4156452273
  H        21.0208770088        1.7543822943        7.3890408601
  O        18.1567730939        0.4452251313        5.0204020011
  H        18.1998430399       -0.6759060807        4.7554192316
  H        17.1621089224        0.4692072979        5.1301279470
  O        14.8063498142        5.9026782994        7.6837983589
  H        15.6340936889        5.8756535421        7.0865152723
  H        14.5516705777        6.9480758533        7.7067564607
  O        11.2103002268        1.5524280337        5.0712709334
  H        11.2949004869        0.5289786321        5.1984643329
  H        10.2737000145        1.6381320076        5.3911028554
  O        24.0363935843        4.8667996474        9.0750412695
  H        24.1050495114        4.7307495028        8.1277922831
  H        24.1296811431        5.8200623226        9.1446258881
  O         9.4571287408        4.5696083863        6.8539107587
  H         9.0660471608        3.8131851048        7.3523671856
  H         9.0951043684        4.4462011380        5.9247847466
  O        11.7006852659        7.9769780365        6.4680313347
  H        11.6738678761        8.8184714624        5.8988664549
  H        12.1637856383        7.1059084652        6.0923332441
  O        16.4133284226        5.9470689797        5.7810882077
  H        17.4301998060        5.7053812193        5.6607961618
  H        16.4537993732        6.9448250464        5.5585242593
  O        12.5056786179       -0.8625411730        7.6466884829
  H        11.5514330171       -0.8814739956        7.3921411515
  H        12.3674435885       -0.6449136161        8.5740749713
  O        19.3888949155        2.4930582105        9.0695654966
  H        18.7791984870        1.7027874272        9.3033821720
  H        20.1596370238        2.3994407920        9.6953111229
  O        20.5306777193        7.9675015987        5.3185962164
  H        20.5908189773        7.9488861273        4.2412110416
  H        20.3677245330        8.8921457433        5.6130621765
  O        14.1476719820        7.0493036067        3.3270972269
  H        14.7095243970        7.0662238310        2.4666509131
  H        13.7045706587        7.8837588033        3.2253921432
  O        11.9033249403        1.6672599068        8.9314995561
  H        12.0016054246        1.7418665440        9.9275333561
  H        10.9695826048        1.7234789814        8.7188517003
  O        14.1340950698        2.4874633629       10.2450028612
  H        14.5759838579        1.6775123818       10.6701684695
  H        14.9614069191        3.0142436527       10.4830939138
  O        16.2260706319        3.8310940202        9.2279802387
  H        16.9742480506        4.0087488573        8.6244111464
  H        15.7070147256        4.6433855205        9.1775204714
  O        14.3165061534        5.7881300204       10.4365538766
  H        14.5118105968        4.8307206971       10.1533307017
  H        14.5771213208        5.7657986303       11.3896334102
  O        21.5206309357        4.0049857237        9.5878092111
  H        22.0416800930        4.1704159361        8.7131939773
  H        22.1283219800        3.6534739960       10.2526766565
     166
 i =      107, time =       32.100, E =     -1043.5159367238
  C        27.7775315875        5.8943071285        6.3802115972
  O        28.0569985958        7.0458323293        6.9080454416
  O        28.3536435119        5.2281830979        5.4830227970
  C        26.2737432975        5.1364700795        6.6787930349
  H        26.5007357860        4.2372494078        6.1098762549
  H        26.1544219250        5.0302923513        7.7600578782
  C        25.2603641292        5.8798262239        5.8148156221
  H        24.0915297728        5.8321036121        6.1356918061
  H        25.4172889145        6.9417991682        6.1296607516
  C        25.3485494101        5.7799550250        4.2011233599
  H        26.3819594254        5.4279844365        3.9555916956
  C        25.0739616701        6.9324395344        3.2318918165
  O        24.5839049310        7.9676858098        3.6421937209
  O        25.4478949743        5.8341480786        1.8095296230
  C        24.2915782864        4.5791423820        3.8124989815
  H        24.3407258318        4.4456281982        2.7015382049
  H        24.7932976681        3.7377682150        4.3242807782
  C        22.7807560313        4.8020067048        4.2984819126
  H        22.4513371061        5.8471482813        4.1856245706
  C        22.6757926640        4.4322681765        5.9407693911
  O        21.8143581474        4.9699628680        6.6332235138
  O        23.3423806257        3.4417024704        6.1984960312
  C        21.8405879890        4.0573150165        3.4031550162
  H        22.1765560017        3.9527843681        2.3244033211
  H        21.7470649849        3.0506670742        3.8008491886
  C        20.5282778617        4.8255877272        3.2483558906
  H        20.3638164799        5.3041658795        4.2662172692
  C        20.8460890713        5.8873591099        2.2946503942
  O        21.3343576284        5.8298818240        1.1380749640
  O        20.4100978412        7.0086913527        2.8168923755
  C        19.1162404175        4.5364327305        2.7110843418
  H        19.1556561943        4.4315370334        1.5984132958
  H        18.6066927902        5.4903331210        2.8058309343
  C        18.5594217651        3.3640171967        3.5580668989
  H        19.1936875596        2.4959213038        3.2533645620
  C        18.5992928718        3.4739598018        5.0750339907
  O        18.3831291646        4.7211847184        5.2630735508
  O        18.6580052106        2.4818450069        5.7264659074
  C        17.1028994906        3.1016051541        3.2840156684
  H        16.9549082727        2.5075758995        2.3016769964
  H        16.7601504723        2.5128842737        4.0867761427
  C        16.2112993863        4.3651383726        3.1968599982
  H        16.8708861990        5.2120057287        3.4276020429
  C        15.9077610987        4.6359958611        1.7140061115
  O        16.3378728377        5.8908835819        1.6075403568
  O        15.3236696088        4.0791735868        0.7754353006
  C        14.8529090316        4.5369677664        4.0489557087
  H        15.2135142500        4.5975816885        5.0607362107
  H        14.4957939176        5.6010861023        3.9531497202
  C        14.1925710842        1.7937296675        3.9216944532
  O        14.2854418093        1.7247787662        2.6727226057
  O        14.4952468279        1.7105802379        5.1136297462
  C        13.8355872939        3.4451233005        3.5423097606
  H        13.9795501839        3.4402962264        2.4640753716
  C        12.3785387632        3.4755827037        3.7691349458
  H        11.9738527305        2.5502592446        3.3507970513
  H        12.1107769647        3.3389402144        4.8298977369
  C        11.6101349312        4.6066505161        3.3231094711
  H        11.8345074611        4.6576511531        2.2264982532
  C        11.8967473611        5.9673610415        4.0962261126
  O        12.2549558872        5.9233328977        5.4483214671
  O        11.5913402554        7.0568996540        3.7708439430
  C        10.1164422677        4.6095596966        3.4349852584
  H         9.9329450841        4.5136998185        4.5157529291
  H         9.8000655586        5.6480913706        3.1401528173
  C         9.5460661098        3.5105241808        2.7396307581
  H         9.9730646333        2.5986412915        3.1211214567
  C         9.9811931525        3.6326427953        1.2268608625
  O         9.8223224821        2.5430704011        0.5778459167
  O        10.4744854140        4.6201067333        0.7065368583
  C         7.9997772142        3.5185479855        2.8220909442
  H         7.6525923484        4.3496114556        2.1335088047
  H         7.8141631803        2.5964715921        2.3414193625
  C         7.2640990843        3.8462465214        4.0893100034
  H         7.5646601688        3.4321756201        5.0478389375
  C         7.3835031691        5.4179653437        4.2318525539
  O         7.0317647680        5.8759850843        3.1387920245
  O         7.6911167416        5.8720838887        5.3164314136
  C         5.7298258720        3.7564797751        4.0032569098
  H         5.4496259855        3.9910820057        2.9363090312
  H         5.2841172129        4.5217142026        4.6899737588
  C         5.3040551622        2.3162418632        4.2810078078
  H         6.1041958610        1.6214768908        3.7783943153
  C         5.4457922949        1.7018398509        5.8185254077
  O         6.0043912166        2.5691931497        6.5451673518
  O         5.0726140575        0.4705361442        6.0562555880
  C         3.9764519469        1.6652861324        3.7726916588
  H         3.8949856199        1.7086870558        2.6422435589
  H         4.1152461471        0.5525080218        4.0784356668
  C         2.7905654246        2.4961612389        4.2838582131
  H         3.2292235807        3.4485403212        4.1765721746
  C         1.6329828961        2.7525544544        3.2021371198
  O         1.9380122208        3.4046875421        2.1317696811
  O         0.4400588829        2.7042266054        3.5799081953
  C         2.2853466047        2.5737714716        5.8136482478
  H         2.3573684250        1.6241895058        6.4413275770
  H         2.9888619089        3.2838851841        6.3884145487
  H         1.1838758949        2.8401899083        5.7992185587
 Cu        19.9135013314        4.2502886245        6.9678486101
 Pb        13.3620773057        4.0090891297        6.3914279810
  O        20.8511057203        7.1602400498       10.6078893773
  H        20.8238799626        6.2140635764       10.3623658343
  H        20.7136034351        6.9946754763       11.5831351415
  O        18.7449413915        4.7750818099        8.9522842312
  H        19.6266492547        4.5460881028        9.3032775184
  H        18.7593567618        5.6874804696        8.5636806553
  O        14.9362121509        1.4694327893        7.5827720428
  H        14.7923536948        1.4793451888        8.6425948921
  H        14.8476992685        0.4621504516        7.6830063645
  O        12.1209096735        6.0903089811        8.2066013089
  H        12.6965489134        5.9270020863        8.9836684311
  H        12.1000815178        7.0547120436        7.9774594897
  O        19.6147806090        5.9745189516        7.0758664163
  H        20.1031944595        6.5893542018        7.6916932032
  H        19.5567049922        6.9158808859        6.4659014818
  O        21.1033863875        2.5349941604        6.7649639532
  H        22.0559834924        2.5158733627        6.4163843483
  H        21.0241326655        1.7605410196        7.3731674766
  O        18.1555419398        0.4446639571        5.0170943284
  H        18.1893924571       -0.6820678960        4.7588129075
  H        17.1692640685        0.4709691325        5.1409015527
  O        14.8056763819        5.9035963457        7.6843291293
  H        15.6401237260        5.8790220844        7.0905100333
  H        14.5546261462        6.9475746698        7.7118731054
  O        11.2090782260        1.5487903049        5.0732630899
  H        11.2871859412        0.5202010985        5.2038450332
  H        10.2673228162        1.6282530394        5.3872333350
  O        24.0391394694        4.8642347846        9.0766498642
  H        24.1070594143        4.7251751897        8.1133037780
  H        24.1212466320        5.8272318450        9.1424151269
  O         9.4565443753        4.5663610680        6.8537541399
  H         9.0586855206        3.8185676321        7.3563515577
  H         9.0912760662        4.4400231270        5.9370336804
  O        11.6995541050        7.9755183500        6.4695677673
  H        11.6895518487        8.8305157325        5.9048278684
  H        12.1810905012        7.1196539101        6.0923395638
  O        16.4135969487        5.9409506604        5.7802278196
  H        17.4311634091        5.7023047359        5.6640055317
  H        16.4504896649        6.9483385964        5.5672275528
  O        12.5054550114       -0.8555161322        7.6473844466
  H        11.5638082802       -0.8851140745        7.3869171115
  H        12.3781700243       -0.6459530621        8.5796561071
  O        19.3887785705        2.4951359896        9.0709488601
  H        18.7729942753        1.7038469777        9.2956155882
  H        20.1650505504        2.3964681577        9.6833068314
  O        20.5275954139        7.9668074760        5.3184207249
  H        20.5718101641        7.9503986529        4.2424134623
  H        20.3797223368        8.8899740469        5.6236746853
  O        14.1492509960        7.0437575696        3.3256742581
  H        14.7069432806        7.0650008921        2.4628952643
  H        13.7215884905        7.8863809728        3.2257420639
  O        11.8974156628        1.6615257077        8.9303827261
  H        11.9954754959        1.7387192071        9.9351250103
  H        10.9655073928        1.7155515146        8.7146769143
  O        14.1355740235        2.4940741331       10.2524264998
  H        14.5687356855        1.6799517085       10.6739753041
  H        14.9676401136        3.0091438597       10.4897476890
  O        16.2279940984        3.8316931995        9.2282708029
  H        16.9765049174        4.0076883664        8.6296048987
  H        15.7029817988        4.6367497103        9.1691630663
  O        14.3169907082        5.7937150466       10.4400600147
  H        14.4996548447        4.8340673864       10.1387137299
  H        14.5772838385        5.7625238465       11.4029590773
  O        21.5194275679        4.0044772985        9.5891594007
  H        22.0348037957        4.1687384294        8.7076581823
  H        22.1323660106        3.6661578443       10.2567109479
     166
 i =      108, time =       32.400, E =     -1043.5180605812
  C        27.7774727542        5.8937174223        6.3792751795
  O        28.0563690764        7.0444966246        6.9051649298
  O        28.3557680310        5.2263035462        5.4845918318
  C        26.2746234505        5.1332977415        6.6776962863
  H        26.4967473739        4.2251466946        6.1054505533
  H        26.1560752232        5.0365006091        7.7594340868
  C        25.2604890304        5.8790103683        5.8168091076
  H        24.0864259439        5.8320344424        6.1288356574
  H        25.4130709002        6.9357169372        6.1377756630
  C        25.3496961732        5.7813934797        4.2032975011
  H        26.3862238684        5.4414727427        3.9537135748
  C        25.0738770633        6.9374003410        3.2326734137
  O        24.5862386459        7.9754166596        3.6383804101
  O        25.4477288167        5.8323553110        1.8131065796
  C        24.2945049407        4.5795720407        3.8109468153
  H        24.3399708118        4.4515980953        2.7036562316
  H        24.7974772707        3.7404589654        4.3277506320
  C        22.7834360611        4.7996605477        4.3001985646
  H        22.4368484456        5.8411909009        4.1831071845
  C        22.6777603137        4.4356969848        5.9359613892
  O        21.8164486917        4.9675714144        6.6340078231
  O        23.3437603496        3.4445622834        6.2012902263
  C        21.8417816182        4.0520884298        3.4053913046
  H        22.1848868384        3.9519176507        2.3197558153
  H        21.7487365216        3.0393507362        3.7923110085
  C        20.5278986598        4.8203436677        3.2494938817
  H        20.3655790430        5.3048886396        4.2705852099
  C        20.8442931159        5.8851079468        2.2954678962
  O        21.3365664725        5.8278197639        1.1377450279
  O        20.4085247377        7.0077192039        2.8156297997
  C        19.1156661932        4.5372740596        2.7112390663
  H        19.1468832893        4.4323617002        1.5962604976
  H        18.6143460647        5.4913246779        2.8035915228
  C        18.5583831566        3.3636056706        3.5532710369
  H        19.1974037161        2.4972352961        3.2475563484
  C        18.5960665009        3.4701525465        5.0749504636
  O        18.3808272011        4.7148619232        5.2638021788
  O        18.6555534151        2.4837610327        5.7218214100
  C        17.1038791287        3.1018249195        3.2847158975
  H        16.9559107116        2.5119078262        2.3014327336
  H        16.7520729845        2.5223474026        4.0831526345
  C        16.2119086495        4.3670342145        3.1973747532
  H        16.8703286839        5.2125435077        3.4139794743
  C        15.9092726775        4.6370403021        1.7098817048
  O        16.3401390452        5.8893155400        1.6035781601
  O        15.3220383688        4.0775612503        0.7718377693
  C        14.8527646959        4.5370171266        4.0500366974
  H        15.2089877916        4.6025420694        5.0569693875
  H        14.4949401065        5.6022499005        3.9462467977
  C        14.1914696132        1.7952472350        3.9213197828
  O        14.2873871037        1.7375200218        2.6663316126
  O        14.4948267821        1.7044074708        5.1150184683
  C        13.8344483758        3.4469944307        3.5426718545
  H        13.9736168017        3.4516872395        2.4703715815
  C        12.3798124279        3.4735814072        3.7702071620
  H        11.9720314881        2.5452302667        3.3546666792
  H        12.1120659967        3.3319577072        4.8319924096
  C        11.6084301775        4.6069907462        3.3216548207
  H        11.8336489492        4.6539795667        2.2291841711
  C        11.8961191661        5.9647631213        4.0943424513
  O        12.2573059142        5.9248258916        5.4467035019
  O        11.5908038178        7.0542572769        3.7671709574
  C        10.1174456045        4.6080902678        3.4346625456
  H         9.9412545634        4.5156840102        4.5192340872
  H         9.7959304708        5.6483187478        3.1462018015
  C         9.5462888422        3.5117645548        2.7376063489
  H         9.9710967827        2.5972251756        3.1219306976
  C         9.9804331617        3.6356865048        1.2244014795
  O         9.8213763992        2.5488678166        0.5782496882
  O        10.4754612892        4.6247691037        0.7090146588
  C         7.9998231247        3.5194766350        2.8258928866
  H         7.6538523322        4.3620154338        2.1407654924
  H         7.8195790737        2.6058095459        2.3279966790
  C         7.2632750363        3.8474419269        4.0893546519
  H         7.5728886027        3.4338792534        5.0469233846
  C         7.3825965140        5.4172354239        4.2301480457
  O         7.0311435983        5.8773726044        3.1360829231
  O         7.6918793613        5.8730053235        5.3182155818
  C         5.7309607848        3.7578664328        4.0052320309
  H         5.4477037924        3.9853799049        2.9385535632
  H         5.2846934686        4.5208642435        4.6946013799
  C         5.3020068476        2.3161926621        4.2838689333
  H         6.1019471200        1.6185241128        3.7864297108
  C         5.4447390539        1.6982110543        5.8176295322
  O         6.0032855060        2.5707190667        6.5439215463
  O         5.0742377141        0.4688275240        6.0560603439
  C         3.9790566505        1.6660754584        3.7736324230
  H         3.9001536636        1.7071905623        2.6409375999
  H         4.1159121987        0.5497705325        4.0794858099
  C         2.7911325066        2.4975555426        4.2813204896
  H         3.2243124788        3.4503379243        4.1784506767
  C         1.6310967569        2.7536138673        3.1989707696
  O         1.9383623844        3.4039755894        2.1276485777
  O         0.4377815730        2.7035027267        3.5796370742
  C         2.2836528127        2.5772028718        5.8140838400
  H         2.3581124245        1.6309220933        6.4367969775
  H         2.9868144350        3.3072411109        6.3737453871
  H         1.1877213819        2.8420103547        5.7914548088
 Cu        19.9130531190        4.2501037543        6.9685044889
 Pb        13.3623649640        4.0088757270        6.3915102460
  O        20.8509362202        7.1578765326       10.6049000535
  H        20.8182872596        6.2217049587       10.3543751425
  H        20.7123731013        6.9995748046       11.5753247748
  O        18.7412545206        4.7705691617        8.9565254086
  H        19.6314175434        4.5425002954        9.2960056678
  H        18.7509575524        5.6821821600        8.5808209068
  O        14.9376429033        1.4701988429        7.5836062242
  H        14.7877532448        1.4725553224        8.6431212317
  H        14.8427227397        0.4623234261        7.6781172607
  O        12.1236800616        6.0836596463        8.2090733613
  H        12.6877230323        5.9238333445        8.9933994085
  H        12.0970554957        7.0565266880        7.9827684628
  O        19.6142290103        5.9691457387        7.0731362102
  H        20.0914765172        6.5925446656        7.6984910724
  H        19.5595750810        6.9123322481        6.4710634438
  O        21.1041729157        2.5385206019        6.7642084455
  H        22.0560604879        2.5250334818        6.4158481380
  H        21.0273644373        1.7647302327        7.3574188329
  O        18.1547414155        0.4442510899        5.0137574101
  H        18.1796114101       -0.6852513898        4.7622214387
  H        17.1770684049        0.4719069552        5.1543183986
  O        14.8053958177        5.9043878726        7.6848022405
  H        15.6437398970        5.8804192056        7.0952259641
  H        14.5600936368        6.9456089268        7.7167088844
  O        11.2081337370        1.5455878078        5.0756600891
  H        11.2808543701        0.5104622098        5.2107343223
  H        10.2604727693        1.6178573797        5.3828890388
  O        24.0422941592        4.8620416672        9.0776999565
  H        24.1074096639        4.7209340819        8.0977666208
  H        24.1130512645        5.8351461762        9.1399554271
  O         9.4559641345        4.5628946118        6.8536703607
  H         9.0535995650        3.8252675433        7.3595397830
  H         9.0864137358        4.4338702692        5.9481962915
  O        11.6983064690        7.9742330096        6.4710838555
  H        11.7061830142        8.8421472244        5.9093144971
  H        12.1966703816        7.1317811032        6.0894081761
  O        16.4145468018        5.9346265082        5.7792959223
  H        17.4299678609        5.6993653127        5.6681677920
  H        16.4474124686        6.9515219005        5.5710217356
  O        12.5054697730       -0.8478622511        7.6478045047
  H        11.5752067329       -0.8877861814        7.3821290289
  H        12.3875799615       -0.6519216487        8.5858483970
  O        19.3895974008        2.4975417064        9.0732409503
  H        18.7673823641        1.7073970622        9.2854363136
  H        20.1720142351        2.3979968310        9.6725433981
  O        20.5251493057        7.9660801020        5.3184666746
  H        20.5512726908        7.9514443999        4.2449918829
  H        20.3895289955        8.8859373054        5.6347833901
  O        14.1503501509        7.0386789866        3.3241232105
  H        14.7047022471        7.0626077423        2.4593744268
  H        13.7370267539        7.8918022009        3.2251692972
  O        11.8918344410        1.6557716292        8.9284575470
  H        11.9909797066        1.7342809457        9.9399865950
  H        10.9597988149        1.7078250715        8.7123320692
  O        14.1370750062        2.5012651161       10.2604058103
  H        14.5616071149        1.6828601742       10.6738712513
  H        14.9757053759        3.0030106383       10.4957859199
  O        16.2298235775        3.8321912388        9.2289113185
  H        16.9777216263        4.0080874844        8.6343236365
  H        15.6993444223        4.6303162987        9.1611466301
  O        14.3170289648        5.7997584229       10.4437428638
  H        14.4899818052        4.8385239468       10.1247438845
  H        14.5770997747        5.7569230313       11.4139454675
  O        21.5180080227        4.0041193872        9.5905370957
  H        22.0286576665        4.1669719406        8.7040154190
  H        22.1392125947        3.6804625399       10.2605217723
     166
 i =      109, time =       32.700, E =     -1043.5222511985
  C        27.7767747300        5.8924906428        6.3783201464
  O        28.0558584760        7.0423412437        6.9027253257
  O        28.3579987524        5.2236871174        5.4863254897
  C        26.2752314044        5.1303626022        6.6764653114
  H        26.4929136798        4.2125825755        6.1044188002
  H        26.1581077856        5.0420117970        7.7591020415
  C        25.2605591777        5.8784898725        5.8192717825
  H        24.0823526877        5.8292936055        6.1206843301
  H        25.4093710171        6.9323068086        6.1467836885
  C        25.3506501016        5.7825121761        4.2057682464
  H        26.3929767852        5.4548008217        3.9516417813
  C        25.0741342362        6.9420679000        3.2332433909
  O        24.5887763456        7.9831412427        3.6348742087
  O        25.4475071589        5.8302874354        1.8173137406
  C        24.2969217332        4.5802792767        3.8093691285
  H        24.3373035127        4.4586199080        2.7072359955
  H        24.7997660999        3.7447714586        4.3307849344
  C        22.7857091337        4.7974543899        4.3010959175
  H        22.4227963406        5.8322140555        4.1807994393
  C        22.6799338394        4.4383855465        5.9311728388
  O        21.8189564144        4.9654864488        6.6346820261
  O        23.3446619317        3.4475845500        6.2037190770
  C        21.8433510504        4.0466622038        3.4072744931
  H        22.1954948272        3.9514180992        2.3174405166
  H        21.7475798825        3.0264632794        3.7843634472
  C        20.5277210842        4.8146283535        3.2506375457
  H        20.3654351210        5.3044471483        4.2729141363
  C        20.8427744933        5.8826067912        2.2963263815
  O        21.3386466766        5.8255382316        1.1369346058
  O        20.4062890892        7.0068293116        2.8140581358
  C        19.1144399671        4.5378788774        2.7114821270
  H        19.1366455036        4.4316388210        1.5926279204
  H        18.6242537483        5.4936479859        2.8041847140
  C        18.5570826869        3.3627586904        3.5484462803
  H        19.2001920366        2.4992588196        3.2406388056
  C        18.5932403770        3.4676946146        5.0749826191
  O        18.3779865999        4.7091103300        5.2643060362
  O        18.6535148037        2.4854206424        5.7181243945
  C        17.1044880764        3.1019980384        3.2848169779
  H        16.9556361507        2.5163090607        2.3029076749
  H        16.7438717962        2.5283655439        4.0795745079
  C        16.2122900124        4.3685666094        3.1971474748
  H        16.8700132850        5.2125336952        3.4026491889
  C        15.9109484813        4.6383775272        1.7056047650
  O        16.3422026489        5.8873733406        1.5998270804
  O        15.3209757023        4.0757177358        0.7679350485
  C        14.8530320638        4.5371216826        4.0503993134
  H        15.2054834112        4.6083152163        5.0538311844
  H        14.4964955068        5.6023312224        3.9380282172
  C        14.1906206052        1.7966881409        3.9208709471
  O        14.2895590736        1.7494865639        2.6592311924
  O        14.4937724465        1.6980901690        5.1160204262
  C        13.8334254298        3.4499003171        3.5433377703
  H        13.9654340439        3.4628686644        2.4774056808
  C        12.3814268283        3.4714965368        3.7718352952
  H        11.9700499102        2.5426152128        3.3584715284
  H        12.1110635436        3.3266001907        4.8350090862
  C        11.6064120276        4.6070493760        3.3206431029
  H        11.8358435789        4.6529329067        2.2315951942
  C        11.8956698639        5.9619987777        4.0930928431
  O        12.2606106703        5.9262208811        5.4451819733
  O        11.5897808688        7.0515151334        3.7634974226
  C        10.1176182426        4.6068179645        3.4351641865
  H         9.9517965930        4.5159308588        4.5245628715
  H         9.7898461733        5.6482233814        3.1515836595
  C         9.5460806217        3.5126634473        2.7353216167
  H         9.9702868995        2.5949810660        3.1245917789
  C         9.9805437045        3.6386439581        1.2221482869
  O         9.8208689486        2.5541343489        0.5786907207
  O        10.4760364083        4.6297776555        0.7116749342
  C         8.0004310553        3.5202765785        2.8280451641
  H         7.6532295622        4.3752782767        2.1512401690
  H         7.8260471264        2.6130535720        2.3141207941
  C         7.2620603746        3.8485320713        4.0893636490
  H         7.5832010930        3.4365842153        5.0470710622
  C         7.3820309321        5.4167463596        4.2287574820
  O         7.0305432206        5.8786258577        3.1329885557
  O         7.6923375244        5.8745370051        5.3195347407
  C         5.7320463011        3.7590271527        4.0069050515
  H         5.4466735565        3.9795088436        2.9391613213
  H         5.2833553759        4.5216862053        4.7004009710
  C         5.2996452948        2.3160219608        4.2859603911
  H         6.0969065652        1.6169247777        3.7953026647
  C         5.4436208193        1.6939581382        5.8158880150
  O         6.0020324008        2.5721877299        6.5428895205
  O         5.0758077623        0.4668061524        6.0564147379
  C         3.9812543450        1.6664290506        3.7749336259
  H         3.9062879654        1.7050561152        2.6406924572
  H         4.1151480653        0.5474931257        4.0812178048
  C         2.7915416506        2.4995669578        4.2790724776
  H         3.2197687547        3.4534369259        4.1820215015
  C         1.6294247248        2.7547700350        3.1966409757
  O         1.9387920581        3.4038265998        2.1236583047
  O         0.4354173413        2.7023702550        3.5801759454
  C         2.2830554348        2.5802735929        5.8151114550
  H         2.3610018186        1.6355342597        6.4300766615
  H         2.9844482364        3.3299887771        6.3592393157
  H         1.1935127812        2.8438146475        5.7827777021
 Cu        19.9126999278        4.2499008989        6.9691559525
 Pb        13.3626211543        4.0087094890        6.3913809312
  O        20.8506050697        7.1549515904       10.6018312070
  H        20.8127031044        6.2264472821       10.3449267534
  H        20.7105493321        7.0051011038       11.5701534641
  O        18.7383625765        4.7664212670        8.9608738375
  H        19.6397796628        4.5378590239        9.2919069310
  H        18.7406737984        5.6764491880        8.5982522613
  O        14.9395564912        1.4717325649        7.5851983643
  H        14.7848094115        1.4704315828        8.6430979901
  H        14.8372008867        0.4642441123        7.6740702528
  O        12.1262480356        6.0768082515        8.2116158880
  H        12.6829587254        5.9209378908        9.0052981466
  H        12.0932134784        7.0604625330        7.9896276792
  O        19.6137421844        5.9638882841        7.0710923998
  H        20.0777363993        6.5957505322        7.7074432252
  H        19.5615179237        6.9056718157        6.4743299340
  O        21.1044006988        2.5425361597        6.7639006231
  H        22.0560318586        2.5350510215        6.4177976698
  H        21.0306243079        1.7658336110        7.3421994368
  O        18.1535645593        0.4437827540        5.0104014479
  H        18.1697965854       -0.6866515578        4.7673970658
  H        17.1854783424        0.4729359078        5.1651458265
  O        14.8053154235        5.9049018593        7.6853950010
  H        15.6461998323        5.8826107129        7.0966242655
  H        14.5632245348        6.9434929319        7.7238082861
  O        11.2072397908        1.5427530891        5.0779929358
  H        11.2735930789        0.5030289723        5.2165148230
  H        10.2537487373        1.6092611811        5.3776664252
  O        24.0452058879        4.8595569135        9.0792561695
  H        24.1084151381        4.7171598391        8.0846206735
  H        24.1036011370        5.8421387858        9.1351099554
  O         9.4546852075        4.5592793643        6.8536066502
  H         9.0490582431        3.8323486835        7.3611353413
  H         9.0796616818        4.4302451648        5.9598054194
  O        11.6965067246        7.9731794372        6.4725032984
  H        11.7218512099        8.8530554274        5.9145903191
  H        12.2117712421        7.1425072563        6.0854551386
  O        16.4158618085        5.9285101983        5.7785376740
  H        17.4283792813        5.6960135895        5.6721416692
  H        16.4451298584        6.9565082170        5.5768281177
  O        12.5058327308       -0.8392795245        7.6486031090
  H        11.5841264690       -0.8899467350        7.3771613049
  H        12.3949950403       -0.6606062199        8.5914246560
  O        19.3902298082        2.4999561741        9.0758755820
  H        18.7630193748        1.7125650942        9.2750978415
  H        20.1771675847        2.3993791107        9.6584677354
  O        20.5231460929        7.9652823317        5.3188016877
  H        20.5278960344        7.9531794188        4.2496630275
  H        20.4018982231        8.8822635258        5.6453428724
  O        14.1514873890        7.0343085517        3.3223910964
  H        14.7029049427        7.0605352495        2.4598648403
  H        13.7525054242        7.9007199952        3.2261065370
  O        11.8863475366        1.6502502156        8.9266111399
  H        11.9839458583        1.7291159503        9.9419459922
  H        10.9511827057        1.6990177456        8.7112093267
  O        14.1391854071        2.5080416661       10.2678818059
  H        14.5519359202        1.6863949184       10.6739483993
  H        14.9812081800        2.9958464123       10.5001271633
  O        16.2315357992        3.8324042164        9.2299061468
  H        16.9778084525        4.0086259060        8.6400098565
  H        15.6952701949        4.6216875710        9.1510295960
  O        14.3176084259        5.8053087832       10.4475808073
  H        14.4760026618        4.8450772742       10.1116484729
  H        14.5772898352        5.7508662390       11.4227832842
  O        21.5167667634        4.0034098749        9.5918675459
  H        22.0219847636        4.1638742569        8.7016478263
  H        22.1471307409        3.6932066310       10.2660612715
     166
 i =      110, time =       33.000, E =     -1043.5276025627
  C        27.7751642914        5.8911980900        6.3781895131
  O        28.0550553930        7.0403890658        6.9002428631
  O        28.3603823911        5.2205680567        5.4881103980
  C        26.2757837743        5.1275126778        6.6751248045
  H        26.4908310604        4.1994401337        6.1041678970
  H        26.1585609719        5.0485251931        7.7607318811
  C        25.2611045838        5.8781932832        5.8218921440
  H        24.0809656807        5.8257664087        6.1104431248
  H        25.4035701576        6.9277009048        6.1552390570
  C        25.3518491683        5.7834914828        4.2078832260
  H        26.3977502445        5.4665544497        3.9473066203
  C        25.0742536875        6.9468388899        3.2344999405
  O        24.5911438234        7.9912057793        3.6313557834
  O        25.4478317330        5.8285496718        1.8215736451
  C        24.2991268103        4.5810014405        3.8077914895
  H        24.3349623967        4.4630651436        2.7112718226
  H        24.8028219064        3.7484240711        4.3347415160
  C        22.7879538587        4.7948914248        4.3034845328
  H        22.4095370326        5.8221005427        4.1788219075
  C        22.6819379840        4.4413750363        5.9261945654
  O        21.8217692648        4.9631466495        6.6346675093
  O        23.3458905863        3.4497021967        6.2061281292
  C        21.8451656323        4.0406209719        3.4083387610
  H        22.2070051718        3.9501987792        2.3144503701
  H        21.7458925158        3.0136341811        3.7759156454
  C        20.5275077458        4.8088465251        3.2513891736
  H        20.3641183332        5.3017006744        4.2706814902
  C        20.8410444334        5.8804067661        2.2974698722
  O        21.3403385712        5.8234352936        1.1365468679
  O        20.4038786011        7.0059993176        2.8128967953
  C        19.1130290222        4.5381922444        2.7114238140
  H        19.1272994884        4.4306888067        1.5872163413
  H        18.6320245303        5.4960533297        2.8038251946
  C        18.5557374869        3.3613227090        3.5444564927
  H        19.2013719083        2.5039337128        3.2349884310
  C        18.5909712810        3.4654845524        5.0740820597
  O        18.3753044369        4.7030079162        5.2654086956
  O        18.6514064326        2.4873966575        5.7142593099
  C        17.1048343034        3.1022237427        3.2848112376
  H        16.9566781530        2.5205973896        2.3046080014
  H        16.7392994406        2.5330685304        4.0751776574
  C        16.2120625531        4.3699069193        3.1970310280
  H        16.8705071394        5.2123730112        3.3916528745
  C        15.9127415510        4.6403160053        1.7012952488
  O        16.3444945888        5.8855173041        1.5961200880
  O        15.3198324197        4.0732270609        0.7641406272
  C        14.8534448215        4.5372020293        4.0512518638
  H        15.2013073876        4.6089458161        5.0532585200
  H        14.4993816228        5.6039170839        3.9302853389
  C        14.1893788079        1.7982817178        3.9203080522
  O        14.2915180168        1.7602820519        2.6527661469
  O        14.4929499061        1.6917390904        5.1169915028
  C        13.8334025519        3.4525036166        3.5440491713
  H        13.9563925765        3.4750499564        2.4838083267
  C        12.3825885652        3.4696647233        3.7743951980
  H        11.9686433835        2.5397790595        3.3613163272
  H        12.1101219004        3.3211786503        4.8390366794
  C        11.6043592701        4.6069010686        3.3189417205
  H        11.8362813393        4.6525653082        2.2319763994
  C        11.8954608689        5.9580333997        4.0912310575
  O        12.2639980382        5.9272258112        5.4436977893
  O        11.5890012260        7.0496471991        3.7593805992
  C        10.1179502575        4.6055330355        3.4356901637
  H         9.9643323633        4.5174491354        4.5263813175
  H         9.7859480364        5.6455113645        3.1562838091
  C         9.5463862018        3.5138787380        2.7334713141
  H         9.9700689342        2.5915617892        3.1260058440
  C         9.9798854132        3.6411105094        1.2193688358
  O         9.8201709666        2.5589915833        0.5794244588
  O        10.4762546553        4.6344703637        0.7141082600
  C         8.0011488737        3.5208836051        2.8299305040
  H         7.6524502951        4.3876431480        2.1639904979
  H         7.8319628398        2.6220050781        2.2998867130
  C         7.2607483585        3.8502092681        4.0900563140
  H         7.5930461930        3.4395863337        5.0480975103
  C         7.3813620822        5.4157157773        4.2274767746
  O         7.0299027670        5.8802200441        3.1298144605
  O         7.6928292578        5.8763427500        5.3209148527
  C         5.7323936730        3.7597790341        4.0081562967
  H         5.4461702752        3.9751622973        2.9421131282
  H         5.2816884572        4.5238881828        4.7061408296
  C         5.2976430871        2.3154694065        4.2873648062
  H         6.0918734354        1.6170939794        3.8043066265
  C         5.4427962786        1.6895143291        5.8146420690
  O         6.0006952639        2.5738777396        6.5418799063
  O         5.0772971955        0.4646595922        6.0565022463
  C         3.9836156181        1.6664522530        3.7762693920
  H         3.9134453782        1.7000473677        2.6436920981
  H         4.1161222447        0.5445039987        4.0834527724
  C         2.7915147702        2.5023007837        4.2763472720
  H         3.2170734329        3.4558958143        4.1832498189
  C         1.6270701997        2.7563418553        3.1939187585
  O         1.9389945919        3.4039177961        2.1198492574
  O         0.4330607829        2.7009308361        3.5801202132
  C         2.2820753990        2.5833398063        5.8161942933
  H         2.3644311213        1.6434585482        6.4215416737
  H         2.9812604262        3.3541317041        6.3466151607
  H         1.2018194550        2.8454220725        5.7749026750
 Cu        19.9122741227        4.2494756501        6.9698250852
 Pb        13.3626965923        4.0086467707        6.3911800363
  O        20.8506949233        7.1519505567       10.5990652431
  H        20.8086256536        6.2320472620       10.3353652882
  H        20.7073999331        7.0109741011       11.5663248049
  O        18.7352318350        4.7620307043        8.9649672397
  H        19.6474108105        4.5354468048        9.2872841288
  H        18.7317462345        5.6727064731        8.6151652945
  O        14.9422614107        1.4739720593        7.5874744498
  H        14.7832093078        1.4727231345        8.6410556032
  H        14.8319062347        0.4670594774        7.6691732866
  O        12.1288917677        6.0696005617        8.2137321378
  H        12.6781847602        5.9183892984        9.0151487158
  H        12.0881103752        7.0630848984        7.9973297078
  O        19.6133613334        5.9592941953        7.0694451325
  H        20.0656566069        6.5959919302        7.7156558553
  H        19.5649563481        6.8990607249        6.4769575592
  O        21.1048656199        2.5468392774        6.7635720169
  H        22.0541000777        2.5465664381        6.4196430728
  H        21.0343180684        1.7651178743        7.3276349383
  O        18.1524497170        0.4433523777        5.0074645615
  H        18.1610604290       -0.6895204270        4.7750266058
  H        17.1900283237        0.4721079357        5.1762275385
  O        14.8052518384        5.9054089326        7.6860885592
  H        15.6493931025        5.8860390243        7.0987262826
  H        14.5687183757        6.9429405034        7.7288446614
  O        11.2064096323        1.5406304312        5.0806148044
  H        11.2677852808        0.4976637818        5.2194167179
  H        10.2459978811        1.6025355995        5.3715625565
  O        24.0483212527        4.8571389700        9.0811288848
  H        24.1077346989        4.7152250903        8.0731801497
  H        24.0926513893        5.8488458635        9.1304866551
  O         9.4536907366        4.5560950742        6.8540148981
  H         9.0434055652        3.8397062294        7.3638301111
  H         9.0737209571        4.4287190518        5.9717686308
  O        11.6948958306        7.9728095879        6.4741440375
  H        11.7365349603        8.8640266613        5.9168140940
  H        12.2256874289        7.1522367391        6.0810925023
  O        16.4174059787        5.9221845668        5.7778456996
  H        17.4273401139        5.6917271853        5.6783808034
  H        16.4418496950        6.9596656236        5.5827033975
  O        12.5060589327       -0.8306344249        7.6492664011
  H        11.5923725815       -0.8909188781        7.3691557892
  H        12.4018299184       -0.6701234355        8.5973807958
  O        19.3905884479        2.5025468697        9.0784589123
  H        18.7598692527        1.7181524922        9.2650930901
  H        20.1821248458        2.3999265375        9.6460994146
  O        20.5204579754        7.9645284936        5.3191227649
  H        20.5033393029        7.9532660736        4.2561658335
  H        20.4135126297        8.8801955311        5.6565467935
  O        14.1529168774        7.0297337543        3.3204822119
  H        14.7010258815        7.0573029323        2.4606934142
  H        13.7687249629        7.9093278642        3.2284289040
  O        11.8809471190        1.6446905317        8.9247583002
  H        11.9758323252        1.7233561173        9.9412548024
  H        10.9437843307        1.6919131974        8.7073649786
  O        14.1416189351        2.5145372769       10.2753576429
  H        14.5429098521        1.6888515580       10.6728376025
  H        14.9859781267        2.9899663012       10.5074321403
  O        16.2336235084        3.8324918161        9.2307967254
  H        16.9763008044        4.0123878266        8.6457826513
  H        15.6927570823        4.6142008490        9.1404653033
  O        14.3178048950        5.8107089084       10.4508062415
  H        14.4627237074        4.8553292379       10.1011760068
  H        14.5785921699        5.7442325942       11.4332289168
  O        21.5154991896        4.0027099384        9.5932723299
  H        22.0168139349        4.1598328536        8.7022971589
  H        22.1550563561        3.7070532443       10.2715040401
     166
 i =      111, time =       33.300, E =     -1043.5351220347
  C        27.7739633935        5.8899416840        6.3782751446
  O        28.0543239268        7.0389092892        6.8977116241
  O        28.3633604866        5.2176254112        5.4900489036
  C        26.2768584025        5.1244672318        6.6736303542
  H        26.4910775183        4.1848542295        6.1045440816
  H        26.1586944113        5.0567249929        7.7615908822
  C        25.2613958378        5.8781912580        5.8248827880
  H        24.0813258979        5.8193595731        6.1001514547
  H        25.3959226161        6.9239526904        6.1639187781
  C        25.3528096429        5.7840080674        4.2102099820
  H        26.4024724925        5.4765088498        3.9448128906
  C        25.0744839768        6.9509054610        3.2356465724
  O        24.5937501013        7.9990657162        3.6279899368
  O        25.4485651965        5.8275449752        1.8260398086
  C        24.3013900915        4.5823236009        3.8064852682
  H        24.3303044260        4.4683488147        2.7161971646
  H        24.8077070936        3.7536178842        4.3390460039
  C        22.7902849552        4.7924750249        4.3055928219
  H        22.3971225648        5.8124496347        4.1769664542
  C        22.6837085325        4.4443179792        5.9210660224
  O        21.8244812124        4.9610607578        6.6351179629
  O        23.3480262172        3.4516642674        6.2089145950
  C        21.8472368062        4.0351475661        3.4103811609
  H        22.2155050152        3.9502456766        2.3112074916
  H        21.7449932206        3.0000051900        3.7673719911
  C        20.5278953107        4.8030960260        3.2528926267
  H        20.3625185211        5.2986062489        4.2701281677
  C        20.8396545176        5.8784534687        2.2975929178
  O        21.3426994685        5.8217494380        1.1362431050
  O        20.4017402808        7.0048097161        2.8125686615
  C        19.1118817182        4.5385467230        2.7113014193
  H        19.1173854400        4.4313086147        1.5838428129
  H        18.6394664576        5.5011992754        2.8058487587
  C        18.5538671551        3.3600158601        3.5404391925
  H        19.2011514047        2.5063935743        3.2296373007
  C        18.5881890185        3.4630934608        5.0727067022
  O        18.3726006865        4.6971711980        5.2661829965
  O        18.6494240502        2.4896742670        5.7108500994
  C        17.1056461919        3.1020615739        3.2842062243
  H        16.9585538339        2.5255912674        2.3069339829
  H        16.7340933923        2.5358718314        4.0709736991
  C        16.2118754202        4.3711717315        3.1964845794
  H        16.8689924347        5.2107592060        3.3821618369
  C        15.9143144953        4.6421012178        1.6975712163
  O        16.3465914898        5.8834529266        1.5932775376
  O        15.3184784951        4.0704922892        0.7605719612
  C        14.8534398380        4.5375033513        4.0516522115
  H        15.1965849782        4.6119945160        5.0537450760
  H        14.4995277168        5.6066962498        3.9209945071
  C        14.1881600217        1.7993878067        3.9186621631
  O        14.2941885713        1.7691920956        2.6465479918
  O        14.4919374119        1.6848944666        5.1179392320
  C        13.8333405666        3.4554382419        3.5447390877
  H        13.9464730736        3.4886800596        2.4899900448
  C        12.3837234928        3.4672001714        3.7768328857
  H        11.9686715165        2.5370770054        3.3650396555
  H        12.1092116865        3.3167936806        4.8439674311
  C        11.6021597677        4.6071347205        3.3177887195
  H        11.8349086029        4.6542326026        2.2329908189
  C        11.8947709954        5.9541463025        4.0892456671
  O        12.2681131807        5.9278299283        5.4416400017
  O        11.5880517940        7.0479990585        3.7552447273
  C        10.1180411679        4.6042463371        3.4368368677
  H         9.9736598170        4.5184000024        4.5266209852
  H         9.7851549866        5.6413984489        3.1592358553
  C         9.5464063065        3.5152219348        2.7310175439
  H         9.9661794516        2.5903084244        3.1288815978
  C         9.9786990686        3.6432698850        1.2169941760
  O         9.8189961344        2.5643033777        0.5799810583
  O        10.4772416562        4.6391774970        0.7162018083
  C         8.0023131295        3.5215847213        2.8319628564
  H         7.6513799201        4.4017440948        2.1755154771
  H         7.8365144411        2.6270160095        2.2878045573
  C         7.2593228033        3.8520935327        4.0909660301
  H         7.6016346828        3.4419974149        5.0537993800
  C         7.3805162315        5.4147107629        4.2260180411
  O         7.0293923683        5.8820778092        3.1266896971
  O         7.6938419892        5.8775045359        5.3223411005
  C         5.7330573320        3.7602342659        4.0095816440
  H         5.4443156283        3.9707826908        2.9448028285
  H         5.2800202565        4.5245693723        4.7103333660
  C         5.2958028051        2.3150012072        4.2889857996
  H         6.0860736407        1.6165689679        3.8139093133
  C         5.4418902004        1.6856724478        5.8142457753
  O         5.9989819822        2.5750636195        6.5416732588
  O         5.0789408349        0.4628544871        6.0567047750
  C         3.9864546185        1.6664908828        3.7775792788
  H         3.9226020342        1.6939606201        2.6466138054
  H         4.1153104768        0.5411866462        4.0854990863
  C         2.7913272229        2.5048261092        4.2741974324
  H         3.2110785427        3.4620469843        4.1829023682
  C         1.6250888021        2.7572492622        3.1909395633
  O         1.9394752133        3.4040836160        2.1162442060
  O         0.4303220687        2.6997681875        3.5801994370
  C         2.2811206576        2.5867762911        5.8174218238
  H         2.3667349764        1.6521177615        6.4129607262
  H         2.9773552246        3.3769998331        6.3327755608
  H         1.2091782628        2.8461120583        5.7651084401
 Cu        19.9121920838        4.2490445694        6.9704544790
 Pb        13.3626800285        4.0086193252        6.3910765258
  O        20.8515231370        7.1487246535       10.5959749309
  H        20.8053642743        6.2366661491       10.3265619218
  H        20.7063577820        7.0168003753       11.5649689317
  O        18.7319193326        4.7576216087        8.9692038763
  H        19.6561561862        4.5349972257        9.2823226298
  H        18.7230837698        5.6721625535        8.6305098560
  O        14.9457110290        1.4765360261        7.5898159505
  H        14.7813411496        1.4795041945        8.6382503436
  H        14.8271652346        0.4710690092        7.6638946288
  O        12.1317218074        6.0624714132        8.2157969412
  H        12.6735403614        5.9158304033        9.0239530127
  H        12.0814914719        7.0637828967        8.0047422532
  O        19.6128815533        5.9543490078        7.0677827385
  H        20.0535680569        6.5943473966        7.7235234365
  H        19.5692424340        6.8895378915        6.4776592159
  O        21.1058119314        2.5503413707        6.7633298379
  H        22.0513275792        2.5580595290        6.4214418056
  H        21.0377230126        1.7622660701        7.3135395251
  O        18.1515997912        0.4427836143        5.0046294074
  H        18.1516875700       -0.6910174574        4.7814862469
  H        17.1935689813        0.4728212647        5.1859202890
  O        14.8055537558        5.9061653614        7.6866772690
  H        15.6532961222        5.8872258118        7.1018794603
  H        14.5760909589        6.9433463217        7.7324874328
  O        11.2055434013        1.5385265167        5.0835412400
  H        11.2624988179        0.4948645829        5.2210588377
  H        10.2388701652        1.5966908499        5.3658401062
  O        24.0511688130        4.8552002542        9.0825731911
  H        24.1080259842        4.7103838499        8.0651115296
  H        24.0813524883        5.8534514688        9.1265624845
  O         9.4522255318        4.5528715673        6.8551679793
  H         9.0395937192        3.8455842696        7.3663838245
  H         9.0674512576        4.4286133717        5.9822975177
  O        11.6930267837        7.9726398121        6.4757936916
  H        11.7524078975        8.8748185660        5.9211951919
  H        12.2401553656        7.1588453877        6.0754784135
  O        16.4190107587        5.9157706095        5.7765330654
  H        17.4266354436        5.6897452716        5.6866019034
  H        16.4371413613        6.9618180453        5.5924077923
  O        12.5068507405       -0.8217037330        7.6501331561
  H        11.5979228609       -0.8916237200        7.3623515176
  H        12.4061304006       -0.6819037062        8.6022627313
  O        19.3910331239        2.5050501971        9.0800818014
  H        18.7549616938        1.7220667765        9.2554223269
  H        20.1882550800        2.4025932385        9.6352346733
  O        20.5177623418        7.9642387244        5.3199453426
  H        20.4790986043        7.9527416735        4.2626357566
  H        20.4269871367        8.8792199146        5.6668840361
  O        14.1543259988        7.0258870185        3.3188309599
  H        14.6987106352        7.0541219917        2.4614851875
  H        13.7867585665        7.9194657090        3.2309614866
  O        11.8759308924        1.6392755529        8.9229605827
  H        11.9673667271        1.7154303827        9.9419996757
  H        10.9359342379        1.6818210223        8.7041258563
  O        14.1438212564        2.5211213646       10.2835795166
  H        14.5308813717        1.6910070013       10.6721231498
  H        14.9896364010        2.9861067238       10.5130168865
  O        16.2356436118        3.8317076877        9.2314378772
  H        16.9741836861        4.0155686718        8.6503110255
  H        15.6920467450        4.6074788083        9.1312056962
  O        14.3181410633        5.8161586934       10.4533450844
  H        14.4483307732        4.8680372267       10.0883703514
  H        14.5781322873        5.7376520285       11.4424092623
  O        21.5143505453        4.0029371824        9.5943916315
  H        22.0112508155        4.1576965682        8.7032668714
  H        22.1632757377        3.7197258335       10.2740262499
     166
 i =      112, time =       33.600, E =     -1043.5458400198
  C        27.7733987974        5.8883899441        6.3785416727
  O        28.0537402741        7.0376143685        6.8950794646
  O        28.3659032893        5.2146556240        5.4917811362
  C        26.2781475234        5.1217512937        6.6719133716
  H        26.4896842762        4.1722958141        6.1028001445
  H        26.1607675282        5.0626889225        7.7609752557
  C        25.2618142776        5.8778736354        5.8280796305
  H        24.0847491984        5.8117455640        6.0907189305
  H        25.3877510876        6.9209500866        6.1741705396
  C        25.3537092737        5.7850863865        4.2121139723
  H        26.4055695664        5.4869614819        3.9421456874
  C        25.0749991854        6.9550049676        3.2362008151
  O        24.5953530436        8.0071542334        3.6249386522
  O        25.4484790441        5.8265632934        1.8308182422
  C        24.3029534819        4.5843318706        3.8053388320
  H        24.3253877219        4.4742856016        2.7207123337
  H        24.8120659388        3.7583070979        4.3414757280
  C        22.7932467658        4.7895475424        4.3074825113
  H        22.3863037274        5.8042962859        4.1756683459
  C        22.6859239742        4.4473000233        5.9150380341
  O        21.8275010800        4.9583127628        6.6354614757
  O        23.3501072956        3.4530300444        6.2117843446
  C        21.8492831283        4.0296629628        3.4122102842
  H        22.2261314064        3.9502653520        2.3087589904
  H        21.7460764388        2.9850139551        3.7601122748
  C        20.5286264866        4.7980064253        3.2540781402
  H        20.3612113760        5.2971843507        4.2691429663
  C        20.8383536415        5.8766324624        2.2976393023
  O        21.3447445922        5.8202780340        1.1355270623
  O        20.4001330686        7.0037300647        2.8114645520
  C        19.1102127226        4.5383547327        2.7111530438
  H        19.1111964795        4.4298699750        1.5827999145
  H        18.6449004667        5.5097472428        2.8077217414
  C        18.5523457075        3.3588793122        3.5360218013
  H        19.1989757237        2.5093059117        3.2237923642
  C        18.5857292322        3.4618243572        5.0709041175
  O        18.3701146188        4.6913878068        5.2670318081
  O        18.6473300077        2.4922359488        5.7079499410
  C        17.1069041476        3.1018654687        3.2834423066
  H        16.9590177012        2.5332015967        2.3100361551
  H        16.7293554401        2.5370232448        4.0693401973
  C        16.2116583335        4.3722890975        3.1949805046
  H        16.8667708724        5.2080608888        3.3752818246
  C        15.9159698399        4.6435070766        1.6936628592
  O        16.3477256857        5.8810238513        1.5905497346
  O        15.3171860795        4.0673680789        0.7567049004
  C        14.8526801125        4.5388449766        4.0523808544
  H        15.1903937337        4.6161465149        5.0553601810
  H        14.5012224867        5.6110488673        3.9104618040
  C        14.1872323184        1.8010906263        3.9173922247
  O        14.2969131785        1.7774716150        2.6406693985
  O        14.4911718650        1.6774154651        5.1195476322
  C        13.8333404010        3.4583128001        3.5451036758
  H        13.9338543014        3.5022532536        2.4952366622
  C        12.3847224908        3.4648437423        3.7789546204
  H        11.9661923396        2.5345150365        3.3695198690
  H        12.1094567336        3.3129565124        4.8486056337
  C        11.6001330067        4.6075090876        3.3162574605
  H        11.8334186433        4.6556760061        2.2344210577
  C        11.8941816926        5.9501162967        4.0873409984
  O        12.2721658736        5.9281714602        5.4397855369
  O        11.5872425812        7.0462322655        3.7511105874
  C        10.1182596652        4.6029380137        3.4372210421
  H         9.9815006395        4.5194756341        4.5307763870
  H         9.7834763243        5.6358073808        3.1607419531
  C         9.5464130773        3.5171527732        2.7287917313
  H         9.9639552418        2.5871956239        3.1304408288
  C         9.9770397825        3.6450890453        1.2154696048
  O         9.8176743697        2.5693966205        0.5799634102
  O        10.4787263435        4.6442153399        0.7180719043
  C         8.0035252644        3.5226147719        2.8328810919
  H         7.6515366528        4.4136935350        2.1881593529
  H         7.8375085253        2.6314994542        2.2741179776
  C         7.2584400266        3.8540938384        4.0924168049
  H         7.6111960100        3.4428088709        5.0592132611
  C         7.3793161678        5.4134614197        4.2242833323
  O         7.0285065012        5.8837277829        3.1233864646
  O         7.6950888005        5.8788461852        5.3247295612
  C         5.7336874676        3.7599162106        4.0108717366
  H         5.4395856750        3.9664101683        2.9486369202
  H         5.2768551822        4.5239660453        4.7138763224
  C         5.2943249248        2.3149142225        4.2907421048
  H         6.0786494435        1.6192062662        3.8255680030
  C         5.4407710414        1.6819694754        5.8133862526
  O         5.9975018366        2.5765860510        6.5418960607
  O         5.0799023034        0.4608808128        6.0565713207
  C         3.9890024514        1.6661912564        3.7793888312
  H         3.9314056328        1.6866250693        2.6474312698
  H         4.1136184355        0.5366094368        4.0890768272
  C         2.7906001258        2.5070595078        4.2724747348
  H         3.2070103967        3.4703541008        4.1821080193
  C         1.6232778249        2.7587194664        3.1877382082
  O         1.9405055847        3.4049479720        2.1130548779
  O         0.4274161495        2.6985137320        3.5802541094
  C         2.2791525183        2.5905493474        5.8190431598
  H         2.3707115911        1.6612084167        6.4048932953
  H         2.9751009800        3.3995602812        6.3197950188
  H         1.2154341363        2.8467534962        5.7541352706
 Cu        19.9121508105        4.2485800358        6.9711000734
 Pb        13.3625714670        4.0084705157        6.3909129583
  O        20.8521211012        7.1451116522       10.5929742712
  H        20.8018385648        6.2367629946       10.3176137070
  H        20.7056239529        7.0238354779       11.5632404123
  O        18.7283784114        4.7531226383        8.9729126210
  H        19.6643247200        4.5353421319        9.2787168186
  H        18.7142030478        5.6697533650        8.6444573555
  O        14.9492562370        1.4797617293        7.5920531627
  H        14.7804136275        1.4893805676        8.6336468816
  H        14.8213806210        0.4768660372        7.6561677892
  O        12.1350502517        6.0551021935        8.2174589813
  H        12.6688157363        5.9156023152        9.0309981329
  H        12.0745781267        7.0639902409        8.0099891745
  O        19.6122211634        5.9493968143        7.0667640042
  H        20.0405645192        6.5938363135        7.7300532812
  H        19.5721653006        6.8789356980        6.4787151482
  O        21.1062911450        2.5544453729        6.7622181435
  H        22.0496589368        2.5695088357        6.4236113811
  H        21.0409747114        1.7583195446        7.3011890010
  O        18.1503019793        0.4416504024        5.0015397840
  H        18.1434724725       -0.6893271259        4.7863755313
  H        17.1941303414        0.4714075760        5.1933178660
  O        14.8050668367        5.9068773486        7.6869581834
  H        15.6538427735        5.8885007122        7.1067617677
  H        14.5830331524        6.9414113565        7.7341284490
  O        11.2051344412        1.5370008790        5.0869582734
  H        11.2597570450        0.4922155849        5.2215803045
  H        10.2329454120        1.5943486827        5.3616476418
  O        24.0540849860        4.8529907069        9.0842651349
  H        24.1080398202        4.7056987972        8.0568432635
  H        24.0709667793        5.8539462715        9.1208700028
  O         9.4510680712        4.5496461072        6.8562576166
  H         9.0356645664        3.8520111286        7.3702813468
  H         9.0610958788        4.4281552702        5.9910974764
  O        11.6914026267        7.9723387196        6.4781253924
  H        11.7690051354        8.8849516803        5.9262051042
  H        12.2532781811        7.1631343089        6.0712320827
  O        16.4209114638        5.9091404818        5.7755646182
  H        17.4231442384        5.6894969735        5.6915849060
  H        16.4362975468        6.9647108487        5.6005526849
  O        12.5074361856       -0.8134045544        7.6515121367
  H        11.6014391845       -0.8926189993        7.3577387003
  H        12.4121935337       -0.6956898120        8.6064313962
  O        19.3910613853        2.5073945933        9.0821586201
  H        18.7509731685        1.7230452963        9.2444375179
  H        20.1944177400        2.4075743598        9.6238444631
  O        20.5159517837        7.9644700831        5.3214830874
  H        20.4570137411        7.9527830184        4.2732316729
  H        20.4412293728        8.8781445707        5.6741011818
  O        14.1558324990        7.0226166687        3.3169200224
  H        14.7005703231        7.0512996232        2.4620163246
  H        13.8048295562        7.9317853950        3.2346220820
  O        11.8714059685        1.6343491145        8.9216442033
  H        11.9572619152        1.7063284877        9.9409314925
  H        10.9285708623        1.6686456962        8.7024010221
  O        14.1462473802        2.5279243606       10.2917350665
  H        14.5206340947        1.6919035644       10.6725007794
  H        14.9941903083        2.9835376274       10.5176213199
  O        16.2376353312        3.8310678841        9.2321161067
  H        16.9736819844        4.0179828131        8.6565714553
  H        15.6892173901        4.6022353141        9.1195773975
  O        14.3185835664        5.8214148870       10.4554899044
  H        14.4327452968        4.8837244987       10.0784721154
  H        14.5788867849        5.7309922217       11.4526862163
  O        21.5131653398        4.0031365145        9.5956180256
  H        22.0027278499        4.1558262298        8.7070158921
  H        22.1699704590        3.7339456706       10.2770288606
     166
 i =      113, time =       33.900, E =     -1043.5593472145
  C        27.7726763587        5.8862526239        6.3786567188
  O        28.0534068113        7.0363516162        6.8919501480
  O        28.3682460949        5.2116261470        5.4939046223
  C        26.2796283825        5.1188831131        6.6697635764
  H        26.4869092157        4.1628015020        6.1026111680
  H        26.1621503635        5.0681202344        7.7588255057
  C        25.2621734093        5.8772979747        5.8311414667
  H        24.0920776973        5.8040874139        6.0811667780
  H        25.3797148762        6.9194244096        6.1848723529
  C        25.3548503245        5.7863735872        4.2141359430
  H        26.4095478470        5.4967143182        3.9401677925
  C        25.0752964706        6.9596096152        3.2372631850
  O        24.5964492153        8.0149427842        3.6223456269
  O        25.4477643812        5.8258652259        1.8362979886
  C        24.3041108924        4.5861045499        3.8044888128
  H        24.3226028942        4.4794159923        2.7246832206
  H        24.8142280434        3.7615276366        4.3427511812
  C        22.7965158346        4.7862048346        4.3091505038
  H        22.3768132074        5.7968506702        4.1749716691
  C        22.6886959861        4.4506092478        5.9083527528
  O        21.8317686862        4.9552511389        6.6360772616
  O        23.3525490216        3.4545901558        6.2145941450
  C        21.8508959102        4.0245026742        3.4136503505
  H        22.2381998414        3.9526915715        2.3087480144
  H        21.7468676661        2.9679396389        3.7548879553
  C        20.5296041338        4.7929610049        3.2548358890
  H        20.3600180526        5.2935507735        4.2688685398
  C        20.8367632697        5.8744140213        2.2974958400
  O        21.3469229597        5.8189802495        1.1349481764
  O        20.3987057615        7.0026314261        2.8102493233
  C        19.1089905576        4.5390609949        2.7106312711
  H        19.1046325519        4.4284359342        1.5820290766
  H        18.6506998379        5.5217323005        2.8100372715
  C        18.5506559382        3.3574811057        3.5316815915
  H        19.1952626743        2.5132330222        3.2174079631
  C        18.5831055404        3.4611309376        5.0687486281
  O        18.3679651554        4.6849552736        5.2676574965
  O        18.6450583116        2.4947905715        5.7051847759
  C        17.1079311412        3.1016433751        3.2814560720
  H        16.9574823852        2.5436098352        2.3162898075
  H        16.7238053012        2.5381324923        4.0695586928
  C        16.2123455321        4.3733408609        3.1938753683
  H        16.8628176048        5.2022701066        3.3681836391
  C        15.9181556446        4.6454941321        1.6899091189
  O        16.3482829745        5.8788497830        1.5877513535
  O        15.3166099261        4.0644837280        0.7529189757
  C        14.8520044788        4.5396618562        4.0534825243
  H        15.1843107912        4.6210094270        5.0572113437
  H        14.5034904962        5.6131693258        3.9026235359
  C        14.1876108248        1.8030514125        3.9151463375
  O        14.2998726445        1.7846087007        2.6353284917
  O        14.4902307626        1.6692149145        5.1214768181
  C        13.8334882968        3.4613640280        3.5451622779
  H        13.9241478384        3.5192424366        2.4986299992
  C        12.3852042361        3.4633316929        3.7799224080
  H        11.9632733496        2.5328873822        3.3736097289
  H        12.1105063656        3.3097220937        4.8528885374
  C        11.5980685902        4.6083334914        3.3148784694
  H        11.8332244328        4.6569607972        2.2358606539
  C        11.8932299914        5.9464050210        4.0858199190
  O        12.2766514861        5.9281926578        5.4373486474
  O        11.5863997203        7.0451789378        3.7464769698
  C        10.1181991219        4.6010284302        3.4378506891
  H         9.9874816153        4.5240392313        4.5360003881
  H         9.7811185425        5.6299370669        3.1628605636
  C         9.5464351536        3.5190551215        2.7259290635
  H         9.9602915409        2.5835027507        3.1313028990
  C         9.9750801298        3.6462556775        1.2134363640
  O         9.8152480001        2.5744954990        0.5791639425
  O        10.4800193021        4.6491619524        0.7200690899
  C         8.0050232988        3.5242393672        2.8335084054
  H         7.6526483293        4.4228108208        2.2035377477
  H         7.8373321780        2.6355713132        2.2602466343
  C         7.2570411123        3.8562359570        4.0934521211
  H         7.6201471462        3.4432692196        5.0651863129
  C         7.3789876734        5.4121992297        4.2223452202
  O         7.0272188363        5.8854926913        3.1196711179
  O         7.6963004365        5.8799059012        5.3269727910
  C         5.7347480186        3.7596173894        4.0121396005
  H         5.4347249086        3.9625649229        2.9532964327
  H         5.2747679152        4.5235854659        4.7170407020
  C         5.2928938228        2.3147255387        4.2922868946
  H         6.0709010654        1.6222727406        3.8390160634
  C         5.4399196585        1.6787011046        5.8124770255
  O         5.9956287817        2.5778672469        6.5426434136
  O         5.0810046355        0.4587584386        6.0565506467
  C         3.9909972064        1.6666128083        3.7805549791
  H         3.9379968295        1.6777119217        2.6473508531
  H         4.1107068362        0.5320655146        4.0921138555
  C         2.7897948831        2.5092279164        4.2703127973
  H         3.2038445334        3.4807892463        4.1817626375
  C         1.6218116341        2.7598204182        3.1848222473
  O         1.9418681232        3.4058436594        2.1095683306
  O         0.4250358934        2.6968990130        3.5804683491
  C         2.2775328315        2.5937864069        5.8201854797
  H         2.3734950529        1.6689561781        6.3993487777
  H         2.9717491679        3.4228774119        6.3056658693
  H         1.2197036647        2.8494849277        5.7443028739
 Cu        19.9122149252        4.2476980340        6.9717029171
 Pb        13.3623776808        4.0085589473        6.3907520215
  O        20.8526250130        7.1411576437       10.5902363081
  H        20.7982327602        6.2350833632       10.3080960022
  H        20.7061707596        7.0329825004       11.5598891510
  O        18.7249669806        4.7486638550        8.9765216760
  H        19.6707215424        4.5383599740        9.2744857738
  H        18.7060358685        5.6660818669        8.6575745736
  O        14.9526031654        1.4835402893        7.5941863324
  H        14.7795028946        1.5033641402        8.6298101461
  H        14.8153380153        0.4839453547        7.6452647640
  O        12.1386203760        6.0473563709        8.2193976188
  H        12.6653242353        5.9145820643        9.0404745549
  H        12.0684765613        7.0613846854        8.0161331788
  O        19.6111698188        5.9449347555        7.0663640148
  H        20.0299626342        6.5938556520        7.7354209991
  H        19.5752730943        6.8693209101        6.4798702554
  O        21.1065778615        2.5585344940        6.7605041955
  H        22.0458034304        2.5824285500        6.4261516051
  H        21.0423277783        1.7508811916        7.2897958702
  O        18.1495750594        0.4402914158        4.9982590959
  H        18.1357718476       -0.6869319994        4.7901703563
  H        17.1909181664        0.4704067110        5.2017605085
  O        14.8049957792        5.9076568164        7.6867950295
  H        15.6523349500        5.8904931553        7.1110749957
  H        14.5870070215        6.9397778696        7.7369685911
  O        11.2048098930        1.5356866522        5.0899891082
  H        11.2561287614        0.4897823769        5.2224622635
  H        10.2293929742        1.5925238984        5.3558200501
  O        24.0567451369        4.8505780608        9.0855394631
  H        24.1085816872        4.7011131495        8.0494661440
  H        24.0581936059        5.8532205271        9.1162434399
  O         9.4504370239        4.5464719892        6.8571308602
  H         9.0322610517        3.8555225907        7.3753835719
  H         9.0539322925        4.4281695122        5.9988920240
  O        11.6896063857        7.9723458680        6.4807487540
  H        11.7843487767        8.8928100332        5.9312690021
  H        12.2650051364        7.1675444741        6.0652871885
  O        16.4231401707        5.9027503541        5.7742183593
  H        17.4191705160        5.6885669863        5.6974091844
  H        16.4341174345        6.9641294573        5.6073724110
  O        12.5082040319       -0.8054080470        7.6528744536
  H        11.6068366711       -0.8923101268        7.3560629000
  H        12.4206711740       -0.7114072787        8.6131983716
  O        19.3918832870        2.5101278378        9.0838835813
  H        18.7457398434        1.7213629645        9.2346561681
  H        20.2004968792        2.4142874090        9.6109544947
  O        20.5146553993        7.9644674544        5.3229160947
  H        20.4339924956        7.9547251936        4.2833267289
  H        20.4571917413        8.8766956321        5.6812321816
  O        14.1568000652        7.0198811288        3.3151698685
  H        14.7006904831        7.0489782462        2.4623463801
  H        13.8232024887        7.9424562510        3.2354676294
  O        11.8670079722        1.6292110700        8.9200893039
  H        11.9463517054        1.6957544985        9.9408977346
  H        10.9192419664        1.6554435896        8.7003423460
  O        14.1486552377        2.5349865184       10.2997419071
  H        14.5098287619        1.6903286624       10.6739756409
  H        14.9999275377        2.9845500060       10.5231504256
  O        16.2399344632        3.8302072824        9.2325689420
  H        16.9753308047        4.0214079168        8.6651521646
  H        15.6886116483        4.5945030601        9.1100800460
  O        14.3188339630        5.8268619724       10.4577454193
  H        14.4165679568        4.9013967912       10.0678261760
  H        14.5782792328        5.7235297769       11.4597657666
  O        21.5121414597        4.0028523361        9.5967541488
  H        21.9931575334        4.1549001978        8.7114149963
  H        22.1754123208        3.7470364098       10.2784511777
     166
 i =      114, time =       34.200, E =     -1043.5741272127
  C        27.7719066981        5.8846900206        6.3785349154
  O        28.0526329644        7.0356885447        6.8888535871
  O        28.3705846584        5.2087837518        5.4965968702
  C        26.2812607433        5.1156671962        6.6673565574
  H        26.4826964828        4.1530272580        6.1044791977
  H        26.1654090281        5.0711573525        7.7597991191
  C        25.2629564032        5.8763091675        5.8345362346
  H        24.1035878412        5.7974639236        6.0700087749
  H        25.3726835325        6.9209732252        6.1953883699
  C        25.3563902529        5.7880572333        4.2163791956
  H        26.4140853580        5.5039010371        3.9372957517
  C        25.0755301790        6.9640680626        3.2374326601
  O        24.5973477380        8.0229714166        3.6196736045
  O        25.4468555764        5.8245277893        1.8415353433
  C        24.3061256353        4.5882784724        3.8035652377
  H        24.3183605570        4.4867050628        2.7283304550
  H        24.8154705306        3.7678612441        4.3451850782
  C        22.7998712983        4.7825812730        4.3110973128
  H        22.3669534252        5.7921847132        4.1732408871
  C        22.6911272439        4.4541710622        5.9021312512
  O        21.8362467356        4.9523838852        6.6367931395
  O        23.3549948906        3.4563881066        6.2170744891
  C        21.8529356258        4.0194755528        3.4156893201
  H        22.2493080426        3.9550501662        2.3090081049
  H        21.7467082070        2.9525863045        3.7481100174
  C        20.5308361404        4.7880050773        3.2561783013
  H        20.3594743509        5.2900157630        4.2692690986
  C        20.8351473007        5.8727221210        2.2974376354
  O        21.3488706167        5.8176208646        1.1344361495
  O        20.3978465940        7.0019805949        2.8089316126
  C        19.1081490529        4.5400354171        2.7098402143
  H        19.0988241677        4.4278758117        1.5777884551
  H        18.6553588359        5.5342241299        2.8133848202
  C        18.5492334359        3.3566080410        3.5276777477
  H        19.1902418091        2.5172074921        3.2129394810
  C        18.5805074469        3.4604108402        5.0658832692
  O        18.3655185028        4.6783398308        5.2686709122
  O        18.6427864158        2.4979205047        5.7026866295
  C        17.1087139623        3.1015534890        3.2796086391
  H        16.9545542328        2.5546086286        2.3224319186
  H        16.7172450622        2.5394540545        4.0728237848
  C        16.2127503471        4.3746625779        3.1927762435
  H        16.8601908824        5.1949977542        3.3623961036
  C        15.9203669903        4.6475424808        1.6866869293
  O        16.3491552593        5.8771245565        1.5854562223
  O        15.3161805983        4.0611471225        0.7484940338
  C        14.8516605748        4.5399687674        4.0543307142
  H        15.1794690934        4.6227014468        5.0596773662
  H        14.5043557225        5.6136123321        3.8972193768
  C        14.1894140111        1.8053937741        3.9125234509
  O        14.3027413283        1.7900107109        2.6301224893
  O        14.4892094782        1.6606370380        5.1235775662
  C        13.8333243185        3.4642355940        3.5448880617
  H        13.9151472362        3.5360873168        2.5001461423
  C        12.3855261295        3.4625952226        3.7813913653
  H        11.9599899479        2.5334848790        3.3775321479
  H        12.1125484819        3.3058918865        4.8555718200
  C        11.5972716934        4.6095878360        3.3126837666
  H        11.8344116648        4.6579184241        2.2402803736
  C        11.8931630691        5.9430070470        4.0848399516
  O        12.2810235674        5.9278844997        5.4350097040
  O        11.5851988349        7.0437653869        3.7418219368
  C        10.1188114969        4.5992506447        3.4386541915
  H         9.9932785699        4.5279889886        4.5413418561
  H         9.7789668875        5.6227257049        3.1620461194
  C         9.5453101605        3.5210160740        2.7234326684
  H         9.9615674141        2.5796416204        3.1355187108
  C         9.9734856917        3.6477095060        1.2115656660
  O         9.8134527148        2.5801636759        0.5789823477
  O        10.4810346325        4.6546777739        0.7220565751
  C         8.0055871064        3.5257993894        2.8342107864
  H         7.6549963388        4.4319713932        2.2195955920
  H         7.8338006743        2.6385959922        2.2467305643
  C         7.2557220275        3.8577002399        4.0943533389
  H         7.6277738329        3.4452756962        5.0724284396
  C         7.3787341698        5.4113366223        4.2195701690
  O         7.0265995026        5.8875714838        3.1166855008
  O         7.6970143003        5.8808302284        5.3286903283
  C         5.7351680558        3.7592377171        4.0126298552
  H         5.4300189734        3.9576018541        2.9570277154
  H         5.2740737288        4.5195577573        4.7199108770
  C         5.2904263239        2.3141778973        4.2951836084
  H         6.0616919849        1.6263494848        3.8523719867
  C         5.4393412136        1.6752968853        5.8116634256
  O         5.9938883907        2.5795581807        6.5439398903
  O         5.0820274857        0.4564982934        6.0570129327
  C         3.9927901976        1.6668574409        3.7818346776
  H         3.9438664153        1.6690320832        2.6486757598
  H         4.1047238116        0.5286772373        4.0908796479
  C         2.7894250689        2.5115614158        4.2682076459
  H         3.1996606437        3.4893162748        4.1810077377
  C         1.6208333091        2.7604711633        3.1813428642
  O         1.9434860158        3.4067281199        2.1057766223
  O         0.4224555736        2.6944539842        3.5802275388
  C         2.2761144630        2.5978356513        5.8204880057
  H         2.3759608101        1.6769747726        6.3905379337
  H         2.9653327177        3.4456888311        6.2888888987
  H         1.2234126612        2.8529873365        5.7357140156
 Cu        19.9121547358        4.2471866699        6.9724321250
 Pb        13.3623159833        4.0087872044        6.3906067827
  O        20.8525455265        7.1375233576       10.5875818399
  H        20.7955294704        6.2328791801       10.2998742904
  H        20.7058708919        7.0396132274       11.5567467774
  O        18.7216742366        4.7445132039        8.9800491217
  H        19.6760422710        4.5402793427        9.2676490019
  H        18.6991649768        5.6638906033        8.6706808543
  O        14.9557878039        1.4872863435        7.5961044979
  H        14.7810686188        1.5175425271        8.6223804237
  H        14.8092906265        0.4917588629        7.6338112072
  O        12.1415078074        6.0397162222        8.2210750010
  H        12.6610600265        5.9120722302        9.0520288192
  H        12.0622851456        7.0578221579        8.0237002587
  O        19.6102210516        5.9406476632        7.0656388549
  H        20.0205115826        6.5943174414        7.7437742193
  H        19.5777947957        6.8621199889        6.4815454131
  O        21.1073218194        2.5621730986        6.7588354477
  H        22.0442402097        2.5966390816        6.4275802680
  H        21.0439565503        1.7415136536        7.2778949787
  O        18.1491238835        0.4383804015        4.9952005076
  H        18.1302156534       -0.6804616686        4.7958573038
  H        17.1875865296        0.4667762881        5.2128417895
  O        14.8045186320        5.9081741661        7.6865983642
  H        15.6507674968        5.8895735212        7.1122388594
  H        14.5906801487        6.9381160989        7.7411033354
  O        11.2036844817        1.5349107588        5.0931745126
  H        11.2533112371        0.4902353066        5.2243640017
  H        10.2280205565        1.5907606674        5.3502346218
  O        24.0594137616        4.8481430163        9.0864630067
  H        24.1071498530        4.6968904792        8.0448053979
  H        24.0462202461        5.8526299028        9.1108196354
  O         9.4500830360        4.5433629933        6.8582091274
  H         9.0277653967        3.8596683187        7.3837973703
  H         9.0459075849        4.4258726394        6.0049728918
  O        11.6889902789        7.9721936117        6.4831080524
  H        11.8012666099        8.8970801387        5.9385594009
  H        12.2765599568        7.1700795371        6.0586392230
  O        16.4256593120        5.8961470618        5.7727763181
  H        17.4163544039        5.6870926879        5.7048687190
  H        16.4339287040        6.9594252075        5.6172942717
  O        12.5082430460       -0.7978485173        7.6541388437
  H        11.6121259989       -0.8914540731        7.3541772131
  H        12.4289135162       -0.7300347050        8.6204641998
  O        19.3921347360        2.5132206607        9.0861688913
  H        18.7399180554        1.7191078770        9.2270612876
  H        20.2058937262        2.4221987729        9.5969474634
  O        20.5132065255        7.9648431108        5.3238612479
  H        20.4095321787        7.9564023952        4.2960667798
  H        20.4715346047        8.8759123303        5.6890857519
  O        14.1580235355        7.0179345299        3.3135360728
  H        14.7006851378        7.0449521549        2.4662578309
  H        13.8400029942        7.9515673688        3.2387679201
  O        11.8623620838        1.6248566544        8.9191536810
  H        11.9347380053        1.6864838277        9.9417693995
  H        10.9128266357        1.6413046987        8.6970175979
  O        14.1516999322        2.5421469182       10.3077404285
  H        14.4988734712        1.6889513776       10.6728198885
  H        15.0039558215        2.9871429221       10.5291591981
  O        16.2414493127        3.8289173532        9.2330803239
  H        16.9802383489        4.0208988624        8.6728078145
  H        15.6849519680        4.5884442365        9.1018902797
  O        14.3188669583        5.8326691451       10.4599353764
  H        14.4019585275        4.9181165695       10.0587960441
  H        14.5781310809        5.7159845855       11.4653650928
  O        21.5112067302        4.0036222996        9.5980602228
  H        21.9821161827        4.1501673740        8.7152013662
  H        22.1791444124        3.7613493539       10.2774235080
     166
 i =      115, time =       34.500, E =     -1043.5893268063
  C        27.7709178581        5.8830870153        6.3786401505
  O        28.0516746664        7.0351734229        6.8861054547
  O        28.3734897960        5.2064370505        5.4988999030
  C        26.2830125451        5.1129402327        6.6648958212
  H        26.4799872931        4.1434968489        6.1097256303
  H        26.1686039558        5.0735761873        7.7583294276
  C        25.2635212763        5.8747288878        5.8387534868
  H        24.1166514340        5.7907937195        6.0613805043
  H        25.3651185771        6.9239077613        6.2026729368
  C        25.3589252492        5.7892583612        4.2187020678
  H        26.4164128358        5.5095469535        3.9331331547
  C        25.0758646298        6.9687153416        3.2384262388
  O        24.5983694640        8.0311562741        3.6166606192
  O        25.4460984794        5.8234822931        1.8466542450
  C        24.3083868983        4.5907583030        3.8025505736
  H        24.3127920625        4.4921982882        2.7311193896
  H        24.8185215657        3.7727176984        4.3499611350
  C        22.8037806777        4.7788645199        4.3124874862
  H        22.3596390123        5.7888139354        4.1700947498
  C        22.6927357495        4.4585129666        5.8950545010
  O        21.8411995042        4.9495771141        6.6378062003
  O        23.3571755863        3.4580089330        6.2196013978
  C        21.8548569822        4.0141997129        3.4176797670
  H        22.2580102470        3.9558211757        2.3083596241
  H        21.7452734648        2.9356637394        3.7421340172
  C        20.5325570476        4.7831034227        3.2579699110
  H        20.3595551183        5.2881376625        4.2700097804
  C        20.8335467335        5.8722599553        2.2982294719
  O        21.3502506813        5.8161689384        1.1341629685
  O        20.3975540655        7.0011640008        2.8086202826
  C        19.1064563938        4.5401020739        2.7085076726
  H        19.0939350631        4.4285525909        1.5743007162
  H        18.6611827650        5.5454742121        2.8164266665
  C        18.5480368575        3.3558051719        3.5229634888
  H        19.1875005695        2.5200139802        3.2071222477
  C        18.5776471934        3.4609089828        5.0626100042
  O        18.3627142413        4.6723174612        5.2696073862
  O        18.6401270988        2.5010716103        5.6999478273
  C        17.1088125725        3.1022350702        3.2770758718
  H        16.9511324982        2.5655235854        2.3311075753
  H        16.7088821395        2.5416063285        4.0755175766
  C        16.2130378298        4.3762891028        3.1916114831
  H        16.8592450563        5.1868339295        3.3590267831
  C        15.9226560232        4.6505619598        1.6833934301
  O        16.3497224225        5.8749498322        1.5831462053
  O        15.3158856987        4.0583587036        0.7435222099
  C        14.8515919670        4.5403891610        4.0554243904
  H        15.1777963975        4.6227748817        5.0616272117
  H        14.5052658633        5.6143013124        3.8926452224
  C        14.1906760432        1.8080150529        3.9098402212
  O        14.3053999764        1.7950027771        2.6258595742
  O        14.4886391022        1.6519969714        5.1257912579
  C        13.8337202608        3.4670882551        3.5455103229
  H        13.9049153938        3.5525972622        2.5027526198
  C        12.3858551370        3.4615958172        3.7835377714
  H        11.9569119566        2.5327941357        3.3817675790
  H        12.1146662966        3.3030978005        4.8592591599
  C        11.5959723292        4.6105775963        3.3108151572
  H        11.8347295166        4.6581350149        2.2458842589
  C        11.8932307696        5.9390737371        4.0834621916
  O        12.2847497070        5.9272183365        5.4324925462
  O        11.5840355860        7.0425123115        3.7368572793
  C        10.1195991372        4.5977161337        3.4401188431
  H         9.9973824918        4.5334533669        4.5450448887
  H         9.7758212488        5.6157321028        3.1616996445
  C         9.5440415445        3.5222004675        2.7208764089
  H         9.9614487095        2.5750851558        3.1364030889
  C         9.9721960904        3.6494140921        1.2098684733
  O         9.8120831206        2.5856903407        0.5790411483
  O        10.4815987166        4.6598575981        0.7248107565
  C         8.0064108169        3.5264496494        2.8341557906
  H         7.6549523445        4.4396148673        2.2332641780
  H         7.8294181489        2.6406274393        2.2357018779
  C         7.2546342122        3.8598520773        4.0961625467
  H         7.6334949335        3.4438050672        5.0792213504
  C         7.3784715664        5.4102949627        4.2173079471
  O         7.0262188960        5.8895670364        3.1136312841
  O         7.6971858442        5.8811536543        5.3300571569
  C         5.7357650933        3.7588337440        4.0131807725
  H         5.4282842034        3.9533132745        2.9620842524
  H         5.2730313722        4.5135980585        4.7211660242
  C         5.2889858097        2.3146835293        4.2979839925
  H         6.0524794869        1.6306771125        3.8678316715
  C         5.4387744493        1.6710414598        5.8113852537
  O         5.9922377488        2.5816529721        6.5450230242
  O         5.0835208421        0.4538615550        6.0575536695
  C         3.9936529004        1.6668466415        3.7827140056
  H         3.9517496703        1.6617187574        2.6508178985
  H         4.0984025299        0.5247607369        4.0886682451
  C         2.7892361496        2.5134013943        4.2660744168
  H         3.1940982840        3.4972010193        4.1817368470
  C         1.6205094822        2.7616145464        3.1778412802
  O         1.9457378793        3.4076388602        2.1026325737
  O         0.4201215557        2.6916627804        3.5801052107
  C         2.2747465884        2.6014593450        5.8205288725
  H         2.3781299566        1.6870934257        6.3808190767
  H         2.9585849041        3.4668955701        6.2708648546
  H         1.2291996177        2.8555781127        5.7276180656
 Cu        19.9119586020        4.2462145248        6.9729251271
 Pb        13.3622207926        4.0090771828        6.3905050412
  O        20.8520152414        7.1333806698       10.5850308731
  H        20.7957761857        6.2313803422       10.2904527329
  H        20.7044941341        7.0458072741       11.5527548556
  O        18.7186157786        4.7401889570        8.9835488773
  H        19.6794537199        4.5404244851        9.2596386854
  H        18.6922331269        5.6630514762        8.6831924437
  O        14.9589189647        1.4916369024        7.5986662336
  H        14.7844955334        1.5339904987        8.6169802861
  H        14.8040079549        0.4981806223        7.6196300796
  O        12.1437714095        6.0319362161        8.2228555193
  H        12.6556185520        5.9096164595        9.0600959266
  H        12.0551418960        7.0518991932        8.0302994852
  O        19.6093226414        5.9369046103        7.0646208656
  H        20.0114213760        6.5929952189        7.7513578316
  H        19.5801104678        6.8557682948        6.4814723126
  O        21.1081288107        2.5657724994        6.7570753706
  H        22.0429265226        2.6095290999        6.4281305903
  H        21.0475286912        1.7281715727        7.2693028002
  O        18.1486278627        0.4370664934        4.9911697214
  H        18.1222843855       -0.6733620039        4.8009499614
  H        17.1872706655        0.4646882469        5.2249830255
  O        14.8040165476        5.9088712505        7.6864578860
  H        15.6475369092        5.8886848558        7.1161116166
  H        14.5962667146        6.9369023297        7.7443965732
  O        11.2029620287        1.5348648836        5.0962965721
  H        11.2510771285        0.4912998874        5.2254131712
  H        10.2258534560        1.5890921217        5.3444850048
  O        24.0626945043        4.8453839115        9.0875153577
  H        24.1053365227        4.6908417060        8.0454098228
  H        24.0365042091        5.8507196352        9.1070721604
  O         9.4502864616        4.5405479811        6.8595976098
  H         9.0257994501        3.8609208479        7.3941047030
  H         9.0370919178        4.4255555318        6.0086447294
  O        11.6878694432        7.9723120790        6.4852684113
  H        11.8206312629        8.9009752128        5.9483982762
  H        12.2865599999        7.1693404342        6.0501501757
  O        16.4280311192        5.8894038493        5.7709848368
  H        17.4133771537        5.6867479751        5.7110042819
  H        16.4348815093        6.9547945559        5.6263322469
  O        12.5087195975       -0.7903190276        7.6558865649
  H        11.6150754603       -0.8918736939        7.3545137551
  H        12.4363530014       -0.7503045093        8.6270893286
  O        19.3922339596        2.5162112369        9.0883673646
  H        18.7352508618        1.7167389394        9.2203022474
  H        20.2095632624        2.4296666942        9.5844891519
  O        20.5112075000        7.9649745334        5.3244830774
  H        20.3879004927        7.9568384357        4.3088258247
  H        20.4854303457        8.8757121887        5.6939895072
  O        14.1595414043        7.0166662305        3.3113171188
  H        14.7038062279        7.0403178882        2.4705315191
  H        13.8561141948        7.9616533285        3.2407508811
  O        11.8573061880        1.6203799499        8.9185773393
  H        11.9235377180        1.6763699725        9.9402846357
  H        10.9061624144        1.6272222107        8.6953810790
  O        14.1547535105        2.5487708578       10.3155858608
  H        14.4896429715        1.6844729373       10.6744461832
  H        15.0056760521        2.9894125833       10.5341998932
  O        16.2424909331        3.8270777105        9.2331771432
  H        16.9881656563        4.0212548751        8.6805034568
  H        15.6798875022        4.5841639573        9.0929876633
  O        14.3192557735        5.8383186211       10.4619024477
  H        14.3875871443        4.9374667461       10.0516422747
  H        14.5803341438        5.7100049223       11.4676162767
  O        21.5101196636        4.0038146686        9.5991195066
  H        21.9738635162        4.1475339391        8.7179479383
  H        22.1836722591        3.7760956846       10.2747060347
     166
 i =      116, time =       34.800, E =     -1043.6046344117
  C        27.7699460748        5.8815628350        6.3785180110
  O        28.0503496464        7.0345758260        6.8831230735
  O        28.3758163301        5.2050462573        5.5014881881
  C        26.2856343940        5.1105173322        6.6635241427
  H        26.4774891969        4.1347496261        6.1173489239
  H        26.1723959502        5.0748042881        7.7595818248
  C        25.2641249159        5.8732469918        5.8426246050
  H        24.1288662844        5.7851479225        6.0544373874
  H        25.3578592623        6.9263830184        6.2097004393
  C        25.3611314357        5.7893550075        4.2208892350
  H        26.4162665847        5.5165957720        3.9287657924
  C        25.0762112716        6.9733838821        3.2396226552
  O        24.5998132739        8.0384695314        3.6130231389
  O        25.4454413738        5.8226004519        1.8512386427
  C        24.3101683658        4.5930697432        3.8014349708
  H        24.3045021521        4.4996036151        2.7337616805
  H        24.8180084903        3.7781221914        4.3522005728
  C        22.8072108302        4.7764030758        4.3133789716
  H        22.3504340376        5.7881839812        4.1660416203
  C        22.6956415368        4.4630373436        5.8884330358
  O        21.8459781800        4.9465788854        6.6384805109
  O        23.3592528585        3.4592309023        6.2216894504
  C        21.8568002148        4.0100938593        3.4195347428
  H        22.2650922322        3.9581182366        2.3111135007
  H        21.7433815425        2.9176856997        3.7382536446
  C        20.5347461525        4.7777579057        3.2597866084
  H        20.3591404683        5.2857831447        4.2682272654
  C        20.8323247985        5.8719592447        2.2989931556
  O        21.3512831063        5.8154015212        1.1337593311
  O        20.3967826119        7.0005805392        2.8079198226
  C        19.1047716723        4.5399478293        2.7068615072
  H        19.0865539917        4.4254821286        1.5719609003
  H        18.6663213948        5.5572217002        2.8212772363
  C        18.5466633458        3.3548810114        3.5189864981
  H        19.1838978813        2.5220097801        3.2015072274
  C        18.5748750828        3.4613207767        5.0580323898
  O        18.3600458556        4.6657084630        5.2708964806
  O        18.6369112280        2.5044148169        5.6984090666
  C        17.1087858562        3.1030719565        3.2739429658
  H        16.9479430348        2.5758163596        2.3404404782
  H        16.6992523414        2.5417854541        4.0789791380
  C        16.2139620438        4.3778632946        3.1899421014
  H        16.8587415994        5.1779405043        3.3538644223
  C        15.9253851182        4.6533952091        1.6805292344
  O        16.3503785870        5.8732019223        1.5802687436
  O        15.3153329061        4.0557869507        0.7390707304
  C        14.8513638991        4.5413483802        4.0567929784
  H        15.1749478447        4.6216955231        5.0645483523
  H        14.5048057220        5.6115370268        3.8880592169
  C        14.1924997596        1.8103070405        3.9068428500
  O        14.3081649829        1.7991194216        2.6213932080
  O        14.4877806661        1.6431196873        5.1279475998
  C        13.8345097867        3.4707212828        3.5468933756
  H        13.8971136274        3.5715519499        2.5044390953
  C        12.3864536037        3.4604480181        3.7853858803
  H        11.9593100665        2.5341311948        3.3898966267
  H        12.1165075021        3.2998117621        4.8613962470
  C        11.5950242554        4.6118000458        3.3097688881
  H        11.8364711722        4.6571354107        2.2508230802
  C        11.8933971996        5.9349755540        4.0823273343
  O        12.2884664575        5.9259953341        5.4297933842
  O        11.5827117179        7.0415534011        3.7323091087
  C        10.1199394928        4.5963021113        3.4419473590
  H         9.9995568243        4.5391844130        4.5471696178
  H         9.7723978646        5.6103550478        3.1633520578
  C         9.5426527833        3.5226793779        2.7180107136
  H         9.9624657154        2.5701076018        3.1367111812
  C         9.9707732516        3.6516306291        1.2087379173
  O         9.8102211950        2.5909416425        0.5788020359
  O        10.4822482471        4.6646780444        0.7270163293
  C         8.0078121126        3.5274060675        2.8341262691
  H         7.6571142852        4.4467042379        2.2460644829
  H         7.8214285715        2.6399016215        2.2277123536
  C         7.2540760728        3.8614297965        4.0979700755
  H         7.6392999518        3.4438454849        5.0840689636
  C         7.3785888183        5.4091265719        4.2152591662
  O         7.0257427450        5.8911785610        3.1110058277
  O         7.6973985170        5.8814633758        5.3315354302
  C         5.7359641949        3.7581611814        4.0139058687
  H         5.4285904176        3.9484529607        2.9670897716
  H         5.2708458223        4.5079717464        4.7213804422
  C         5.2883585388        2.3152552929        4.3006821631
  H         6.0426934415        1.6350747510        3.8830016517
  C         5.4373809258        1.6665681245        5.8116237430
  O         5.9901792323        2.5835249648        6.5454894733
  O         5.0847806140        0.4506344312        6.0569676083
  C         3.9951079230        1.6670968806        3.7834322235
  H         3.9582396204        1.6520949268        2.6526374429
  H         4.0930670436        0.5213836742        4.0869713007
  C         2.7883288916        2.5153710500        4.2651407517
  H         3.1885509376        3.5048087159        4.1843111457
  C         1.6201149726        2.7622335300        3.1743803159
  O         1.9481739210        3.4083744509        2.0992888741
  O         0.4175423639        2.6886421778        3.5804766537
  C         2.2726171820        2.6047071019        5.8208253857
  H         2.3827709426        1.6954333577        6.3718385867
  H         2.9500972178        3.4855348117        6.2523880255
  H         1.2362658223        2.8596006445        5.7221942387
 Cu        19.9118575440        4.2453032161        6.9733120035
 Pb        13.3620363585        4.0092947279        6.3903153921
  O        20.8511779122        7.1294163661       10.5825095243
  H        20.7950727715        6.2272883825       10.2785930717
  H        20.7050575466        7.0532755306       11.5504151995
  O        18.7153000874        4.7361677332        8.9870525104
  H        19.6828967227        4.5430287573        9.2509613966
  H        18.6864431172        5.6619090077        8.6965970641
  O        14.9618662609        1.4961906123        7.6014514449
  H        14.7867485263        1.5527253468        8.6129890484
  H        14.8002275630        0.5038697131        7.6047140579
  O        12.1453405523        6.0230713296        8.2249732184
  H        12.6481110582        5.9056308693        9.0667800570
  H        12.0507783307        7.0423287912        8.0369571876
  O        19.6072700262        5.9332924815        7.0634182291
  H        20.0054513003        6.5914415235        7.7601022986
  H        19.5826462316        6.8519832461        6.4833545093
  O        21.1091160782        2.5689098504        6.7555458597
  H        22.0435854779        2.6213248755        6.4271555870
  H        21.0502907898        1.7154319849        7.2603014548
  O        18.1480889860        0.4348060344        4.9879642986
  H        18.1111909165       -0.6668209372        4.8060827567
  H        17.1867390471        0.4637471230        5.2369903780
  O        14.8037914552        5.9097959427        7.6856828859
  H        15.6451517617        5.8853213459        7.1201576143
  H        14.6053614615        6.9354536739        7.7492727330
  O        11.2022193912        1.5346969004        5.0998200451
  H        11.2480866993        0.4937365391        5.2234953428
  H        10.2254119849        1.5888676385        5.3404821885
  O        24.0653576751        4.8429390455        9.0884744101
  H        24.1009660309        4.6856575039        8.0478919140
  H        24.0245293276        5.8479124697        9.1054827544
  O         9.4506880816        4.5376811096        6.8602737484
  H         9.0229008721        3.8639751157        7.4036632096
  H         9.0284918746        4.4254199612        6.0123231469
  O        11.6868839715        7.9729000129        6.4873317858
  H        11.8397569804        8.9033811525        5.9592823035
  H        12.2924760198        7.1670832383        6.0424856709
  O        16.4302644975        5.8829422635        5.7695225959
  H        17.4127448421        5.6847309980        5.7174009036
  H        16.4334960564        6.9490747378        5.6350151824
  O        12.5093733008       -0.7833043348        7.6580686835
  H        11.6166683739       -0.8919595357        7.3568146217
  H        12.4452362967       -0.7745055982        8.6351473799
  O        19.3920578390        2.5189489721        9.0902454208
  H        18.7320868149        1.7137369258        9.2155536273
  H        20.2166037823        2.4397238949        9.5720862979
  O        20.5091412251        7.9660040695        5.3251068798
  H        20.3659194545        7.9566682942        4.3204767664
  H        20.4996494895        8.8757897905        5.6976625639
  O        14.1611997637        7.0157419614        3.3089900395
  H        14.7064301054        7.0363829102        2.4739180998
  H        13.8724337246        7.9703805723        3.2443967735
  O        11.8518721912        1.6156983198        8.9178770821
  H        11.9099460110        1.6670213018        9.9381867011
  H        10.9002577055        1.6134050666        8.6924697926
  O        14.1582675842        2.5549348710       10.3238413463
  H        14.4815398838        1.6800800324       10.6742198163
  H        15.0092944314        2.9933881230       10.5386705845
  O        16.2435405378        3.8257037694        9.2331460688
  H        16.9965333388        4.0199097695        8.6877361106
  H        15.6731447271        4.5808654991        9.0844723004
  O        14.3191600632        5.8446964276       10.4639951869
  H        14.3722133922        4.9558497130       10.0469292232
  H        14.5821411387        5.7037701553       11.4681166692
  O        21.5091045477        4.0045033910        9.5997465638
  H        21.9662254522        4.1451174192        8.7195947878
  H        22.1883871188        3.7854752213       10.2719849480
     166
 i =      117, time =       35.100, E =     -1043.6191996317
  C        27.7693646325        5.8809110717        6.3786987752
  O        28.0489936911        7.0343965552        6.8801735608
  O        28.3775732771        5.2029668181        5.5045168249
  C        26.2880431653        5.1078708921        6.6614851007
  H        26.4732282663        4.1262597659        6.1251916617
  H        26.1745504211        5.0752252483        7.7618814251
  C        25.2652866266        5.8717650976        5.8462516287
  H        24.1396180580        5.7779582540        6.0481529323
  H        25.3499050385        6.9311490265        6.2146022077
  C        25.3636567332        5.7894820767        4.2234487465
  H        26.4177405163        5.5243284102        3.9257434814
  C        25.0765817717        6.9776880480        3.2406168134
  O        24.6013570395        8.0457772044        3.6096274941
  O        25.4439782173        5.8217533577        1.8558910657
  C        24.3118679163        4.5952235203        3.8004746210
  H        24.2952411398        4.5083399718        2.7387531535
  H        24.8179262285        3.7847644889        4.3545242205
  C        22.8111958605        4.7741370149        4.3143335333
  H        22.3428764011        5.7871676716        4.1638629837
  C        22.6977559242        4.4676255868        5.8820018235
  O        21.8500672735        4.9433446304        6.6391455973
  O        23.3604278830        3.4603282330        6.2238056268
  C        21.8594772218        4.0055477018        3.4214827807
  H        22.2712472209        3.9588583438        2.3157948175
  H        21.7410954628        2.8994288738        3.7338162404
  C        20.5361647254        4.7726131700        3.2605962082
  H        20.3615444785        5.2839799340        4.2647649950
  C        20.8306258634        5.8717343408        2.3000290391
  O        21.3525083727        5.8141627655        1.1331049745
  O        20.3952670635        6.9998790709        2.8072306195
  C        19.1038662616        4.5404368479        2.7054930642
  H        19.0773639444        4.4222647018        1.5713049490
  H        18.6730670249        5.5690210037        2.8261424578
  C        18.5459488894        3.3543754115        3.5151507906
  H        19.1788415170        2.5255967781        3.1975051975
  C        18.5728485815        3.4619207084        5.0526021090
  O        18.3572096417        4.6588093302        5.2724533019
  O        18.6334702501        2.5078260131        5.6971159222
  C        17.1080621444        3.1045409013        3.2709712451
  H        16.9438429373        2.5850104396        2.3477731537
  H        16.6900131540        2.5397681097        4.0819635802
  C        16.2146334422        4.3798295963        3.1889124643
  H        16.8580864135        5.1737221920        3.3501770025
  C        15.9273901225        4.6562094162        1.6774741340
  O        16.3508889228        5.8716137226        1.5772546000
  O        15.3150504802        4.0531981946        0.7345409702
  C        14.8514227182        4.5424698188        4.0576821350
  H        15.1730736584        4.6188475644        5.0690294461
  H        14.5049577319        5.6088825190        3.8835366428
  C        14.1932151770        1.8123547981        3.9040947880
  O        14.3110402567        1.8019688665        2.6171516318
  O        14.4874569605        1.6344616499        5.1297968822
  C        13.8346887432        3.4747458484        3.5487122139
  H        13.8886514151        3.5910477234        2.5032477176
  C        12.3874254789        3.4592124292        3.7874725230
  H        11.9604675000        2.5358595611        3.3974551369
  H        12.1208576290        3.2982485445        4.8620972245
  C        11.5945413080        4.6129325539        3.3090885927
  H        11.8363045742        4.6565042750        2.2546557137
  C        11.8937788614        5.9309808812        4.0810082109
  O        12.2922912505        5.9248368688        5.4270414986
  O        11.5817889667        7.0401204358        3.7273961443
  C        10.1201852196        4.5955542775        3.4434568296
  H        10.0020177321        4.5461095999        4.5479161422
  H         9.7700672804        5.6059527493        3.1665036092
  C         9.5413565828        3.5228486387        2.7151064840
  H         9.9632087231        2.5650913579        3.1352869542
  C         9.9695959325        3.6538251768        1.2074510407
  O         9.8089405248        2.5959811304        0.5781802446
  O        10.4830445082        4.6697948189        0.7287868863
  C         8.0090100774        3.5286168416        2.8342500972
  H         7.6606043998        4.4541904596        2.2613418292
  H         7.8116853690        2.6392362064        2.2197910807
  C         7.2542504650        3.8632924551        4.1001199980
  H         7.6446540423        3.4461418870        5.0881438165
  C         7.3787434734        5.4083912374        4.2138770759
  O         7.0245686976        5.8923712231        3.1084059575
  O         7.6983340375        5.8819988599        5.3328502283
  C         5.7357577993        3.7581036589        4.0150200381
  H         5.4286362704        3.9462299551        2.9719396256
  H         5.2713439385        4.5021163018        4.7231765492
  C         5.2871944213        2.3157542812        4.3036901316
  H         6.0331458616        1.6415847021        3.8960293476
  C         5.4364111127        1.6622864674        5.8116335537
  O         5.9883792559        2.5856251595        6.5455927446
  O         5.0860886226        0.4474439599        6.0560979642
  C         3.9964741189        1.6672071083        3.7845852379
  H         3.9639424255        1.6398363450        2.6516280332
  H         4.0893973478        0.5175811443        4.0873890572
  C         2.7870669301        2.5172050229        4.2637115423
  H         3.1838191462        3.5130129780        4.1850158324
  C         1.6198326317        2.7621567698        3.1706657669
  O         1.9498460116        3.4091038470        2.0968226999
  O         0.4151911749        2.6850078378        3.5808673588
  C         2.2709059117        2.6076229639        5.8215472831
  H         2.3853690031        1.7034717369        6.3643213763
  H         2.9408113030        3.5030848884        6.2345426678
  H         1.2424269424        2.8658581848        5.7173630340
 Cu        19.9116179482        4.2444194403        6.9736008237
 Pb        13.3618312454        4.0095515439        6.3903089601
  O        20.8508026358        7.1251681439       10.5804728599
  H        20.7947259573        6.2204165358       10.2671566729
  H        20.7057914487        7.0578490849       11.5480856378
  O        18.7122781993        4.7319683185        8.9908780345
  H        19.6866454647        4.5451973155        9.2419541062
  H        18.6809080837        5.6625881205        8.7096176486
  O        14.9647458646        1.5008146675        7.6039652647
  H        14.7918249502        1.5743082351        8.6087016679
  H        14.7981818467        0.5074791847        7.5891491249
  O        12.1471761006        6.0141149740        8.2266800534
  H        12.6394190183        5.9002668175        9.0741158105
  H        12.0469866424        7.0325567497        8.0448219590
  O        19.6048196848        5.9305971475        7.0624177683
  H        20.0004530824        6.5893765026        7.7695776448
  H        19.5867805573        6.8490129792        6.4836364466
  O        21.1100676594        2.5719663878        6.7535785076
  H        22.0449679976        2.6343504746        6.4266836741
  H        21.0518483332        1.7028265551        7.2518997094
  O        18.1476366470        0.4323587971        4.9848487718
  H        18.1002943994       -0.6605473858        4.8114217624
  H        17.1867787286        0.4646944716        5.2489863281
  O        14.8032156162        5.9101853124        7.6848225683
  H        15.6445423454        5.8802696727        7.1239159700
  H        14.6143405381        6.9306393993        7.7518166303
  O        11.2015834439        1.5343693241        5.1041582383
  H        11.2462520451        0.4964954715        5.2190906324
  H        10.2242979683        1.5900135842        5.3343694227
  O        24.0678752279        4.8401262873        9.0896134339
  H        24.1011018544        4.6806749536        8.0529536135
  H        24.0129594152        5.8438343636        9.1017976642
  O         9.4511072586        4.5347790960        6.8608424355
  H         9.0202854916        3.8679392089        7.4148499037
  H         9.0226940801        4.4253944404        6.0137910096
  O        11.6858730337        7.9744059083        6.4894084070
  H        11.8581515639        8.9051045669        5.9735682973
  H        12.2955415017        7.1620810896        6.0349942055
  O        16.4330273494        5.8763411216        5.7682046533
  H        17.4110594081        5.6801434064        5.7236293787
  H        16.4311816103        6.9444015433        5.6433446635
  O        12.5100496283       -0.7771351649        7.6608256061
  H        11.6148121779       -0.8919818938        7.3586567214
  H        12.4544622258       -0.8006188897        8.6445014728
  O        19.3921225465        2.5218060426        9.0920508314
  H        18.7281412925        1.7117383689        9.2109998140
  H        20.2222640244        2.4530413644        9.5606972651
  O        20.5071098149        7.9669624307        5.3258001456
  H        20.3444441477        7.9556457721        4.3323670313
  H        20.5125141094        8.8782238360        5.7012728522
  O        14.1640354904        7.0157732037        3.3066736782
  H        14.7096760096        7.0311777802        2.4768601454
  H        13.8907352971        7.9795291411        3.2504924035
  O        11.8465351985        1.6109848330        8.9176512294
  H        11.8963340316        1.6588461361        9.9317662986
  H        10.8940917212        1.6008615088        8.6892332218
  O        14.1620179363        2.5609506690       10.3319595644
  H        14.4720629595        1.6758053085       10.6731332267
  H        15.0138626003        2.9983823977       10.5444359871
  O        16.2449689071        3.8242367097        9.2330880032
  H        17.0038348264        4.0218000023        8.6936312963
  H        15.6673079811        4.5775298461        9.0757324459
  O        14.3187847660        5.8514011470       10.4669021533
  H        14.3561667510        4.9734632000       10.0400493894
  H        14.5809001796        5.7000845049       11.4656392527
  O        21.5082910426        4.0045301028        9.6007916421
  H        21.9581377762        4.1433087750        8.7246096777
  H        22.1950755312        3.7961598143       10.2707218159
     166
 i =      118, time =       35.400, E =     -1043.6321443366
  C        27.7682401381        5.8801905694        6.3800459588
  O        28.0477445529        7.0342611404        6.8776400486
  O        28.3790093180        5.2017272875        5.5067128187
  C        26.2905156655        5.1050071434        6.6595267668
  H        26.4686981029        4.1165796504        6.1316952255
  H        26.1777194105        5.0758763236        7.7615552847
  C        25.2657956591        5.8708166188        5.8503311301
  H        24.1491132065        5.7690374037        6.0414064186
  H        25.3441201741        6.9373127560        6.2203331781
  C        25.3657274935        5.7894276579        4.2257293617
  H        26.4196973613        5.5320291431        3.9208094796
  C        25.0776447015        6.9828854739        3.2417590915
  O        24.6020880645        8.0527086478        3.6064321952
  O        25.4422402935        5.8211173057        1.8604412566
  C        24.3134891667        4.5967993669        3.8005582976
  H        24.2875086383        4.5156495902        2.7441323317
  H        24.8178915486        3.7898540267        4.3537905145
  C        22.8149537978        4.7724033654        4.3154680845
  H        22.3360822185        5.7860518306        4.1604377215
  C        22.6997922371        4.4719359701        5.8752816807
  O        21.8536648928        4.9396412076        6.6402908807
  O        23.3620618901        3.4617582086        6.2260532536
  C        21.8621578075        4.0009828209        3.4233841487
  H        22.2767008472        3.9574649005        2.3215452848
  H        21.7391838515        2.8817323918        3.7311801824
  C        20.5377032770        4.7678379366        3.2615598298
  H        20.3620830692        5.2792204036        4.2617697893
  C        20.8290810515        5.8714534297        2.3017565968
  O        21.3539259367        5.8128955710        1.1328755871
  O        20.3939635548        6.9998342739        2.8057824659
  C        19.1032036299        4.5408259886        2.7046638136
  H        19.0676413719        4.4188214772        1.5730995172
  H        18.6789658979        5.5815286683        2.8305330000
  C        18.5447499190        3.3538343832        3.5108235213
  H        19.1746407084        2.5297875901        3.1939447684
  C        18.5702391832        3.4625768056        5.0467827822
  O        18.3545690986        4.6527372942        5.2739327854
  O        18.6302204660        2.5117012555        5.6960111597
  C        17.1063704103        3.1059204354        3.2685924918
  H        16.9405181106        2.5934702370        2.3530288758
  H        16.6827742999        2.5406675265        4.0859702692
  C        16.2154425946        4.3821404248        3.1883621711
  H        16.8584276172        5.1703901106        3.3437369850
  C        15.9297929883        4.6594577361        1.6748684566
  O        16.3509684498        5.8697231247        1.5741119920
  O        15.3146317221        4.0517294986        0.7296988451
  C        14.8520895349        4.5438501262        4.0584164678
  H        15.1735786415        4.6176281020        5.0739515196
  H        14.5052738490        5.6083144695        3.8791688488
  C        14.1945187264        1.8136304750        3.9017940414
  O        14.3142938005        1.8036387851        2.6127077635
  O        14.4868656435        1.6262206453        5.1305123384
  C        13.8345045585        3.4787180447        3.5502021911
  H        13.8790836719        3.6137729661        2.4979562326
  C        12.3889729111        3.4583023825        3.7893908817
  H        11.9605082961        2.5384376432        3.4027627807
  H        12.1264920318        3.2945586452        4.8627113620
  C        11.5938020737        4.6144699539        3.3080046988
  H        11.8363892260        4.6594191294        2.2578517006
  C        11.8946328324        5.9266564709        4.0794716213
  O        12.2963074706        5.9242469495        5.4244540834
  O        11.5801911205        7.0385942270        3.7224156320
  C        10.1206784411        4.5955340147        3.4450318168
  H        10.0042219935        4.5530962671        4.5501599634
  H         9.7681052985        5.5996576991        3.1724669364
  C         9.5396390119        3.5238434458        2.7120384938
  H         9.9634082277        2.5638713362        3.1336131467
  C         9.9688780317        3.6566652139        1.2066655726
  O         9.8077381998        2.6003282219        0.5776800791
  O        10.4837480808        4.6748036011        0.7302454456
  C         8.0108778037        3.5298505279        2.8343502766
  H         7.6637591597        4.4618810976        2.2757941950
  H         7.8033580220        2.6376634179        2.2102038610
  C         7.2548023061        3.8643639659        4.1021875818
  H         7.6487962514        3.4468595249        5.0921679150
  C         7.3791757608        5.4082353326        4.2121075190
  O         7.0237424833        5.8929001661        3.1058149554
  O         7.6993606035        5.8827142264        5.3342937847
  C         5.7350083209        3.7579161265        4.0171110692
  H         5.4270808700        3.9435766464        2.9766451282
  H         5.2698099255        4.4979401790        4.7263272949
  C         5.2856046359        2.3155229389        4.3063295591
  H         6.0250385517        1.6483913100        3.9088483201
  C         5.4352742481        1.6589107946        5.8110679156
  O         5.9870476164        2.5873066562        6.5454652805
  O         5.0871812827        0.4444032029        6.0548171006
  C         3.9976475563        1.6677240468        3.7858770101
  H         3.9673910807        1.6270004131        2.6516828168
  H         4.0852239204        0.5155146618        4.0853937624
  C         2.7864136537        2.5195438090        4.2622276444
  H         3.1788044437        3.5224612718        4.1876520691
  C         1.6190531066        2.7625100464        3.1670420035
  O         1.9508932327        3.4093326272        2.0942724077
  O         0.4129857200        2.6812950424        3.5817324216
  C         2.2694097278        2.6111268166        5.8216137954
  H         2.3879400738        1.7104428083        6.3583296552
  H         2.9281226755        3.5182089387        6.2169384720
  H         1.2484628342        2.8707799582        5.7126775557
 Cu        19.9114289187        4.2434889442        6.9737492406
 Pb        13.3617618744        4.0097423378        6.3904961422
  O        20.8505168083        7.1207579485       10.5792219411
  H        20.7968048277        6.2100342923       10.2541325232
  H        20.7077031182        7.0649311690       11.5438385683
  O        18.7088609300        4.7269747382        8.9947687869
  H        19.6891963371        4.5455352710        9.2319749467
  H        18.6755952426        5.6633541134        8.7232983774
  O        14.9685252889        1.5062632787        7.6067780015
  H        14.7957068785        1.5956060366        8.6029617848
  H        14.7959202073        0.5081897013        7.5726792948
  O        12.1491987459        6.0054923983        8.2292095986
  H        12.6310181479        5.8942265177        9.0814797303
  H        12.0433068056        7.0204849287        8.0549261784
  O        19.6028115122        5.9277609676        7.0610385889
  H        19.9975267637        6.5874358948        7.7791299072
  H        19.5929939867        6.8463757177        6.4830779032
  O        21.1105146396        2.5752861906        6.7517183505
  H        22.0458000518        2.6463107393        6.4288255512
  H        21.0524141490        1.6902089320        7.2422635706
  O        18.1468019564        0.4298940949        4.9813727455
  H        18.0888481933       -0.6540300183        4.8177092724
  H        17.1863102108        0.4632608710        5.2601322552
  O        14.8021332811        5.9097457423        7.6843180678
  H        15.6446419471        5.8762618522        7.1274613263
  H        14.6229154425        6.9274246935        7.7529108296
  O        11.2006518991        1.5338488313        5.1086413138
  H        11.2459575100        0.4979074912        5.2117591789
  H        10.2241438669        1.5938472269        5.3278270304
  O        24.0705357318        4.8371974850        9.0907269280
  H        24.1008279443        4.6740037950        8.0607972523
  H        24.0022028001        5.8379111220        9.0985519089
  O         9.4512291110        4.5328360004        6.8609751032
  H         9.0165159519        3.8717991106        7.4254478588
  H         9.0148497178        4.4251049347        6.0167826100
  O        11.6845938901        7.9767403781        6.4919644247
  H        11.8737080815        8.9076362671        5.9877901010
  H        12.2982077055        7.1558101131        6.0283409135
  O        16.4358266771        5.8704541514        5.7666160752
  H        17.4098805793        5.6767943816        5.7279898199
  H        16.4281770931        6.9393513341        5.6526863395
  O        12.5114256629       -0.7712468353        7.6632503368
  H        11.6120577678       -0.8892342810        7.3609235095
  H        12.4616099639       -0.8247986800        8.6524562341
  O        19.3918397216        2.5250199749        9.0936989196
  H        18.7293127791        1.7108144697        9.2032532568
  H        20.2291539324        2.4657095405        9.5489122535
  O        20.5051932060        7.9671878594        5.3268909767
  H        20.3266533050        7.9574225526        4.3429477632
  H        20.5261374080        8.8793614709        5.7060677072
  O        14.1668827863        7.0164765238        3.3043832494
  H        14.7141010156        7.0259918824        2.4803687568
  H        13.9075812687        7.9886437512        3.2553089808
  O        11.8417887999        1.6064790088        8.9180357173
  H        11.8829943458        1.6508003319        9.9248430533
  H        10.8894628979        1.5869163723        8.6884003589
  O        14.1658668150        2.5673621116       10.3401482792
  H        14.4608505878        1.6728301490       10.6723980940
  H        15.0178109568        3.0044262387       10.5500283838
  O        16.2460787288        3.8228716740        9.2329384232
  H        17.0112152461        4.0282931136        8.7012475998
  H        15.6607980217        4.5758151916        9.0657919459
  O        14.3188568845        5.8577711877       10.4701067591
  H        14.3394223644        4.9890904874       10.0326676392
  H        14.5774636793        5.6966916598       11.4606585601
  O        21.5076758884        4.0051941052        9.6014327874
  H        21.9504607850        4.1404364460        8.7298512322
  H        22.2015303248        3.8078526996       10.2682622002
     166
 i =      119, time =       35.700, E =     -1043.6432547102
  C        27.7675158855        5.8792189996        6.3816191337
  O        28.0468478482        7.0339334858        6.8756055418
  O        28.3803171559        5.2004268936        5.5097936731
  C        26.2925750343        5.1014493888        6.6577490220
  H        26.4631732519        4.1063355962        6.1394089291
  H        26.1814861073        5.0782338799        7.7604489808
  C        25.2662257759        5.8703626387        5.8541943526
  H        24.1591200077        5.7610131363        6.0372525128
  H        25.3384427561        6.9428573388        6.2252645534
  C        25.3677963974        5.7892880241        4.2275997500
  H        26.4226548113        5.5393768301        3.9158680351
  C        25.0790444609        6.9875125015        3.2430247982
  O        24.6028332417        8.0593875473        3.6029337583
  O        25.4405013995        5.8207561035        1.8643275424
  C        24.3148760217        4.5985733531        3.8008018587
  H        24.2832586283        4.5210225330        2.7508914530
  H        24.8173619686        3.7956708161        4.3506316865
  C        22.8183077335        4.7702393804        4.3169645665
  H        22.3316052659        5.7843349125        4.1562955706
  C        22.7017250266        4.4768054484        5.8693839188
  O        21.8569707793        4.9357115162        6.6415932949
  O        23.3631669952        3.4629423554        6.2279894442
  C        21.8648628270        3.9963392548        3.4256645103
  H        22.2806474604        3.9550006516        2.3304846848
  H        21.7364026034        2.8610786734        3.7280885747
  C        20.5388013809        4.7633320299        3.2619813517
  H        20.3645413223        5.2741408108        4.2568830943
  C        20.8282412284        5.8713348468        2.3036971654
  O        21.3550470825        5.8113639498        1.1328902315
  O        20.3918378353        6.9997955270        2.8048881097
  C        19.1026252001        4.5416201287        2.7038821238
  H        19.0590177404        4.4152801003        1.5761106488
  H        18.6832737649        5.5941019020        2.8341053157
  C        18.5438274339        3.3533453294        3.5071216050
  H        19.1682859830        2.5322493266        3.1905755938
  C        18.5677424896        3.4629765218        5.0398312239
  O        18.3521983283        4.6472882554        5.2759595669
  O        18.6275175682        2.5152150333        5.6955334056
  C        17.1048227645        3.1074045866        3.2656140688
  H        16.9357675873        2.6012190249        2.3571216918
  H        16.6763546560        2.5404514016        4.0913784419
  C        16.2163253576        4.3852431075        3.1877027339
  H        16.8559800816        5.1698124293        3.3407318492
  C        15.9319888187        4.6622529580        1.6722599214
  O        16.3506241982        5.8682582970        1.5713672368
  O        15.3147037784        4.0503543640        0.7251608345
  C        14.8525321410        4.5455221496        4.0592130811
  H        15.1725339098        4.6157222663        5.0793820612
  H        14.5051545053        5.6087389147        3.8762303634
  C        14.1960461118        1.8146544545        3.9002513505
  O        14.3171718887        1.8042964413        2.6083509244
  O        14.4865064559        1.6177240981        5.1320651437
  C        13.8351071257        3.4832086501        3.5511413651
  H        13.8694874785        3.6363976110        2.4948049930
  C        12.3902404119        3.4575794101        3.7917391917
  H        11.9589357025        2.5431991277        3.4103558885
  H        12.1322905258        3.2922561797        4.8630165032
  C        11.5928125346        4.6161626764        3.3064212943
  H        11.8349079531        4.6607785721        2.2622567596
  C        11.8958254863        5.9217855739        4.0776061179
  O        12.3005388529        5.9224927568        5.4229257641
  O        11.5780852240        7.0375035785        3.7181494220
  C        10.1212280872        4.5956813918        3.4468491629
  H        10.0075480683        4.5590558971        4.5513193306
  H         9.7686460418        5.5951194231        3.1776382638
  C         9.5390564531        3.5241406728        2.7090265213
  H         9.9653399654        2.5616800113        3.1345462204
  C         9.9673897751        3.6592526676        1.2059366454
  O         9.8066445808        2.6047269242        0.5775020769
  O        10.4846063860        4.6799869967        0.7317286548
  C         8.0123548070        3.5320624960        2.8345234004
  H         7.6673302935        4.4715576297        2.2868904189
  H         7.7964348893        2.6355091779        2.2015089982
  C         7.2551850566        3.8654941068        4.1038780306
  H         7.6521983743        3.4483543121        5.0932306965
  C         7.3793764874        5.4088618014        4.2105329829
  O         7.0220548797        5.8939485501        3.1028408941
  O         7.7006269534        5.8835779488        5.3353958889
  C         5.7341790850        3.7579821064        4.0189929319
  H         5.4257237368        3.9408507915        2.9798735975
  H         5.2680021866        4.4934105961        4.7292311415
  C         5.2840266354        2.3150225796        4.3093415523
  H         6.0190842935        1.6515693937        3.9184685146
  C         5.4342674326        1.6563073161        5.8098790792
  O         5.9854710794        2.5887614989        6.5459164960
  O         5.0878510899        0.4415143888        6.0534079530
  C         3.9991101716        1.6679980544        3.7873232384
  H         3.9703059896        1.6145505200        2.6530436315
  H         4.0792813333        0.5170043463        4.0837875874
  C         2.7857347540        2.5216772850        4.2610428826
  H         3.1737472878        3.5334622863        4.1891566529
  C         1.6180900304        2.7626608448        3.1640844018
  O         1.9522460373        3.4100469355        2.0924502221
  O         0.4105345222        2.6773328947        3.5825746599
  C         2.2681563255        2.6147904110        5.8208811570
  H         2.3920404233        1.7151763844        6.3522006776
  H         2.9144944161        3.5333243164        6.2013825146
  H         1.2533701459        2.8774489797        5.7077806604
 Cu        19.9112343142        4.2423666308        6.9740162424
 Pb        13.3616967408        4.0096884117        6.3908248678
  O        20.8497708164        7.1163080795       10.5779268737
  H        20.7962132512        6.1977580292       10.2431901926
  H        20.7097034290        7.0726171594       11.5386139837
  O        18.7051403992        4.7220477787        8.9984125130
  H        19.6898699766        4.5466937708        9.2235052356
  H        18.6701458068        5.6668525725        8.7365316853
  O        14.9720732577        1.5124004728        7.6095963145
  H        14.8011754475        1.6158815950        8.5959809557
  H        14.7935432860        0.5091558184        7.5536865680
  O        12.1510481329        5.9966998145        8.2322552816
  H        12.6208792255        5.8899863129        9.0895095950
  H        12.0399510526        7.0073641067        8.0646236609
  O        19.6008660209        5.9248140002        7.0599277859
  H        19.9952818571        6.5867468682        7.7888694972
  H        19.5997498310        6.8458558392        6.4821723910
  O        21.1111119857        2.5788845351        6.7498583316
  H        22.0460892347        2.6554173845        6.4314569820
  H        21.0531941852        1.6772015189        7.2323208718
  O        18.1455798887        0.4274297291        4.9774418317
  H        18.0759754829       -0.6471619608        4.8254587668
  H        17.1858729424        0.4631596640        5.2700629182
  O        14.8016729695        5.9094081418        7.6840930456
  H        15.6443191245        5.8729950091        7.1312023356
  H        14.6308556027        6.9244167739        7.7549075668
  O        11.1994966277        1.5344843949        5.1135666960
  H        11.2472088484        0.5013412772        5.2049323057
  H        10.2228850552        1.5992667324        5.3192515195
  O        24.0731678342        4.8344271329        9.0920798865
  H        24.0978812883        4.6688691641        8.0689648613
  H        23.9938893954        5.8301406350        9.0969680301
  O         9.4516858107        4.5310839604        6.8612896258
  H         9.0129443923        3.8738720928        7.4371071469
  H         9.0047891065        4.4274969469        6.0195352542
  O        11.6833161282        7.9792696779        6.4943965137
  H        11.8879915957        8.9068322837        6.0034234890
  H        12.2980060840        7.1487243854        6.0243703974
  O        16.4384750564        5.8650474839        5.7654869212
  H        17.4085951720        5.6740591756        5.7302501962
  H        16.4273191646        6.9340063107        5.6625073810
  O        12.5125194747       -0.7659575112        7.6658410249
  H        11.6078534546       -0.8859242047        7.3606497134
  H        12.4682722915       -0.8494504499        8.6598746706
  O        19.3909218619        2.5283115707        9.0952204773
  H        18.7301986434        1.7102641254        9.1936948245
  H        20.2346648657        2.4786536599        9.5380763319
  O        20.5029351999        7.9675020555        5.3277703450
  H        20.3085049965        7.9606754539        4.3504602740
  H        20.5378519171        8.8806544148        5.7067932009
  O        14.1699443029        7.0176056689        3.3022205232
  H        14.7180910846        7.0206266156        2.4835577407
  H        13.9244069513        7.9960415785        3.2608889174
  O        11.8370686026        1.6020759802        8.9179961287
  H        11.8719095778        1.6434710932        9.9166931003
  H        10.8834502092        1.5767055456        8.6884591404
  O        14.1705820577        2.5739302043       10.3480039119
  H        14.4497089600        1.6697391112       10.6705511276
  H        15.0225773514        3.0096499031       10.5565931307
  O        16.2474262405        3.8208800042        9.2331247585
  H        17.0186989699        4.0346219075        8.7079334418
  H        15.6542608025        4.5719806901        9.0547292355
  O        14.3194084600        5.8643683954       10.4727607988
  H        14.3219841559        5.0029765776       10.0274200522
  H        14.5710200279        5.6936116006       11.4551528163
  O        21.5067709930        4.0053755906        9.6021936529
  H        21.9415796571        4.1346691779        8.7371149209
  H        22.2093507573        3.8186303709       10.2669247857
     166
 i =      120, time =       36.000, E =     -1043.6546924283
  C        27.7665635316        5.8780333348        6.3824647803
  O        28.0461044280        7.0326382355        6.8737307198
  O        28.3816065598        5.1991123814        5.5130358415
  C        26.2952395889        5.0977365569        6.6559409878
  H        26.4602104486        4.0979293888        6.1486599261
  H        26.1849800333        5.0804801413        7.7588602575
  C        25.2661852318        5.8701883392        5.8576434253
  H        24.1699004496        5.7575328182        6.0322268500
  H        25.3338530466        6.9479986698        6.2320678907
  C        25.3701221561        5.7894401257        4.2290402727
  H        26.4248644656        5.5477634970        3.9119959210
  C        25.0789703040        6.9919128998        3.2444188648
  O        24.6031832830        8.0659244083        3.5992047210
  O        25.4381813307        5.8201711993        1.8681744573
  C        24.3165998802        4.5999170400        3.8011652327
  H        24.2824143682        4.5284750913        2.7564497993
  H        24.8162569635        3.8001097272        4.3480403594
  C        22.8219812983        4.7679059632        4.3185064018
  H        22.3319687042        5.7830833875        4.1527832319
  C        22.7038104378        4.4816467194        5.8624119755
  O        21.8606875555        4.9320739897        6.6433027959
  O        23.3649741900        3.4637527081        6.2299970155
  C        21.8669359587        3.9916319776        3.4270963702
  H        22.2832567110        3.9548456645        2.3443055502
  H        21.7332155422        2.8422740031        3.7246432900
  C        20.5408224491        4.7592999659        3.2622346007
  H        20.3679645651        5.2695616185        4.2526211229
  C        20.8271924659        5.8718207751        2.3051601867
  O        21.3558016956        5.8094216701        1.1328318559
  O        20.3898286980        7.0004035218        2.8035924114
  C        19.1014691234        4.5435167427        2.7030245278
  H        19.0505351499        4.4087660967        1.5795769935
  H        18.6874069077        5.6070830365        2.8395476774
  C        18.5428045561        3.3526039388        3.5036070241
  H        19.1627081559        2.5351518752        3.1882728671
  C        18.5653775715        3.4636759800        5.0321528725
  O        18.3497896495        4.6411822700        5.2780055267
  O        18.6250320538        2.5181419758        5.6955888961
  C        17.1033851560        3.1092530452        3.2634673713
  H        16.9308525105        2.6107001315        2.3581922646
  H        16.6715615897        2.5395552288        4.0964456235
  C        16.2168396433        4.3879072227        3.1867987102
  H        16.8566945741        5.1697826700        3.3411495202
  C        15.9338092944        4.6650863372        1.6691384543
  O        16.3505855522        5.8665337645        1.5685176005
  O        15.3151682823        4.0492342178        0.7204158369
  C        14.8523259981        4.5473738830        4.0595265734
  H        15.1747412288        4.6142652864        5.0853832132
  H        14.5038019939        5.6065699514        3.8727831162
  C        14.1977991849        1.8152133596        3.8983342683
  O        14.3199177630        1.8042831453        2.6037319697
  O        14.4867321377        1.6094031738        5.1330481419
  C        13.8363077727        3.4884813979        3.5525928570
  H        13.8612051966        3.6587341590        2.4907729337
  C        12.3906390443        3.4564808218        3.7932975830
  H        11.9572047020        2.5465004968        3.4212375954
  H        12.1394932887        3.2892752256        4.8629687790
  C        11.5919006295        4.6171640658        3.3046401325
  H        11.8352291480        4.6599476624        2.2639778998
  C        11.8968673981        5.9171451715        4.0759872858
  O        12.3049673584        5.9199477003        5.4218227123
  O        11.5757072730        7.0370395009        3.7127805176
  C        10.1219551576        4.5963054101        3.4495712777
  H        10.0115433311        4.5659509654        4.5500436617
  H         9.7653402084        5.5928940810        3.1811654570
  C         9.5385534153        3.5245396135        2.7060502202
  H         9.9688722536        2.5595424681        3.1329735434
  C         9.9665028753        3.6617823038        1.2058179024
  O         9.8056953517        2.6085965118        0.5775141318
  O        10.4847149261        4.6847835704        0.7330944286
  C         8.0138204708        3.5346316974        2.8349296803
  H         7.6735557467        4.4804472813        2.2957915757
  H         7.7888122291        2.6341279903        2.1924652442
  C         7.2551756631        3.8669499925        4.1049996023
  H         7.6578425107        3.4500053988        5.0922028890
  C         7.3791157580        5.4096926553        4.2086216628
  O         7.0200418982        5.8952128282        3.1000169591
  O         7.7010789573        5.8843653830        5.3365960376
  C         5.7335753819        3.7577492684        4.0201627595
  H         5.4240665911        3.9409926678        2.9820429738
  H         5.2672620450        4.4888518054        4.7325179214
  C         5.2821070750        2.3139863055        4.3115651649
  H         6.0154857965        1.6526056552        3.9245445358
  C         5.4329458477        1.6532724930        5.8087248282
  O         5.9837469390        2.5902171220        6.5466916359
  O         5.0885542512        0.4391126027        6.0525784060
  C         4.0002791265        1.6677546722        3.7887048831
  H         3.9717871962        1.6044889878        2.6556927999
  H         4.0726362052        0.5183413849        4.0822568699
  C         2.7852754996        2.5233011207        4.2594480686
  H         3.1713222262        3.5415730302        4.1872868397
  C         1.6168344238        2.7616343224        3.1608366087
  O         1.9537879324        3.4100505080        2.0905159743
  O         0.4076090510        2.6734666043        3.5832844412
  C         2.2672611075        2.6189271424        5.8200931289
  H         2.3966018033        1.7158727325        6.3457168053
  H         2.8982036970        3.5478218428        6.1860332816
  H         1.2556897693        2.8824034201        5.7019095921
 Cu        19.9112408064        4.2409621358        6.9740957743
 Pb        13.3617281915        4.0098470167        6.3912514655
  O        20.8493915190        7.1119371041       10.5769384058
  H        20.7968189655        6.1868302264       10.2327553768
  H        20.7129135904        7.0785723102       11.5350228909
  O        18.7012966512        4.7178137158        9.0018344499
  H        19.6907681943        4.5448126020        9.2141870642
  H        18.6649260276        5.6687367457        8.7517131573
  O        14.9754089313        1.5188103630        7.6128548520
  H        14.8074573340        1.6368678471        8.5880711015
  H        14.7890565166        0.5084139058        7.5341978214
  O        12.1528515123        5.9873972001        8.2352782853
  H        12.6112062794        5.8869059283        9.0976359616
  H        12.0358981949        6.9952527303        8.0704267158
  O        19.5986076967        5.9224317074        7.0590924835
  H        19.9934981875        6.5834761059        7.7976875267
  H        19.6037199998        6.8447200324        6.4812279197
  O        21.1116318401        2.5818475021        6.7474001984
  H        22.0469065983        2.6631660212        6.4356016394
  H        21.0530293235        1.6649022217        7.2205905165
  O        18.1440461053        0.4255209244        4.9731645113
  H        18.0623525580       -0.6381178012        4.8352090124
  H        17.1852106720        0.4619130678        5.2791537081
  O        14.8015154696        5.9094812659        7.6843386847
  H        15.6428800197        5.8682540854        7.1329971664
  H        14.6358721330        6.9229849789        7.7579030671
  O        11.1987266802        1.5349567285        5.1176391603
  H        11.2506074905        0.5062166733        5.1982776941
  H        10.2220233936        1.6063151223        5.3112485812
  O        24.0755118116        4.8310971282        9.0933660345
  H        24.0963539547        4.6620072416        8.0807347547
  H        23.9830220628        5.8227403407        9.0974398316
  O         9.4515792196        4.5291017730        6.8627975755
  H         9.0078221693        3.8768420344        7.4495228657
  H         8.9933530477        4.4305024917        6.0204854161
  O        11.6822818054        7.9815129525        6.4969753870
  H        11.9003883049        8.9021188799        6.0208994339
  H        12.2947951062        7.1402757478        6.0199134930
  O        16.4402284132        5.8594050486        5.7641308970
  H        17.4101511863        5.6722338962        5.7328680199
  H        16.4265121458        6.9278929898        5.6725336239
  O        12.5136958191       -0.7618246939        7.6682078334
  H        11.6040428743       -0.8828349889        7.3610541074
  H        12.4764268008       -0.8715989194        8.6637567600
  O        19.3889315113        2.5313132570        9.0962564240
  H        18.7341714766        1.7099379266        9.1843580808
  H        20.2401355515        2.4894588001        9.5275136241
  O        20.5009701904        7.9680863831        5.3281772877
  H        20.2897485399        7.9627291143        4.3591012014
  H        20.5490659931        8.8835038872        5.7075048369
  O        14.1730671409        7.0197858998        3.2998795371
  H        14.7219813474        7.0175676299        2.4871510494
  H        13.9420674873        8.0000473040        3.2656003275
  O        11.8326065720        1.5981485543        8.9176003134
  H        11.8565643086        1.6377183990        9.9079837362
  H        10.8787487490        1.5685991378        8.6871304278
  O        14.1752022829        2.5805440764       10.3554487483
  H        14.4380357585        1.6672448069       10.6663727582
  H        15.0280680582        3.0153816471       10.5652947976
  O        16.2480840016        3.8186483472        9.2336184231
  H        17.0279287372        4.0419621763        8.7134963220
  H        15.6481391751        4.5697732531        9.0455274595
  O        14.3202980444        5.8713409928       10.4759651814
  H        14.3049358152        5.0174012646       10.0245146826
  H        14.5634338444        5.6935225293       11.4504559008
  O        21.5060578005        4.0056417553        9.6032101253
  H        21.9340379222        4.1297784059        8.7434936410
  H        22.2173415014        3.8306188870       10.2646027399
     166
 i =      121, time =       36.300, E =     -1043.6651807066
  C        27.7655384138        5.8771493732        6.3835786985
  O        28.0454870310        7.0314271443        6.8720015156
  O        28.3828309602        5.1979597916        5.5158480911
  C        26.2982615222        5.0942412376        6.6539178887
  H        26.4550820917        4.0904366118        6.1589838318
  H        26.1858873651        5.0839727789        7.7590836836
  C        25.2659418115        5.8706081103        5.8615422174
  H        24.1795723644        5.7532602412        6.0275404048
  H        25.3295942081        6.9531580697        6.2352910814
  C        25.3728667710        5.7893315072        4.2302212512
  H        26.4276875018        5.5551658987        3.9075334582
  C        25.0788793285        6.9955762101        3.2462084221
  O        24.6040302653        8.0719073754        3.5948989799
  O        25.4358252510        5.8198833011        1.8721956166
  C        24.3185952760        4.6019020131        3.8020103755
  H        24.2788883846        4.5375116110        2.7592135188
  H        24.8129967679        3.8062220397        4.3449576937
  C        22.8246878208        4.7647089283        4.3190815596
  H        22.3330240463        5.7805104886        4.1494924857
  C        22.7051181592        4.4857430543        5.8549032125
  O        21.8636158376        4.9292651817        6.6451959609
  O        23.3672482823        3.4646874847        6.2322480525
  C        21.8688848469        3.9875077770        3.4288048968
  H        22.2885722150        3.9535875534        2.3585686068
  H        21.7268835636        2.8240532257        3.7199176113
  C        20.5431035990        4.7553616153        3.2624357739
  H        20.3705993273        5.2649240812        4.2466596549
  C        20.8259728600        5.8727737925        2.3064526156
  O        21.3570456561        5.8074914485        1.1336259674
  O        20.3882695016        7.0007961889        2.8024046989
  C        19.0998772719        4.5452738107        2.7020972494
  H        19.0423674120        4.4048874558        1.5829452205
  H        18.6924224870        5.6178040533        2.8435019259
  C        18.5415939089        3.3518195522        3.4995548090
  H        19.1584768492        2.5380430025        3.1827792353
  C        18.5629070431        3.4644844240        5.0241682138
  O        18.3467371529        4.6353796500        5.2801387440
  O        18.6231943107        2.5206765256        5.6961169100
  C        17.1025821836        3.1106361096        3.2616362769
  H        16.9262483261        2.6170178563        2.3591052887
  H        16.6673632763        2.5416418172        4.1018722716
  C        16.2170834368        4.3896401814        3.1861041154
  H        16.8582275096        5.1717885446        3.3428322929
  C        15.9355884666        4.6681843019        1.6660269605
  O        16.3505718186        5.8651723035        1.5655557631
  O        15.3152527839        4.0478130966        0.7160003855
  C        14.8518424027        4.5493068224        4.0594340579
  H        15.1774898611        4.6114091266        5.0916675838
  H        14.5042221684        5.6040411306        3.8696818469
  C        14.2000762453        1.8157986007        3.8962678756
  O        14.3224975432        1.8030355404        2.5991169334
  O        14.4868316986        1.6016113519        5.1340001957
  C        13.8369919425        3.4935791795        3.5538940924
  H        13.8535310734        3.6799496358        2.4850856913
  C        12.3911583305        3.4556993711        3.7954475644
  H        11.9570217056        2.5475117869        3.4294008859
  H        12.1461498769        3.2873761243        4.8628338583
  C        11.5918592595        4.6184558802        3.3032837953
  H        11.8383485920        4.6579133175        2.2638691286
  C        11.8975967222        5.9127962106        4.0743302419
  O        12.3097816499        5.9174575622        5.4204551344
  O        11.5738619460        7.0371474345        3.7074365267
  C        10.1221184325        4.5969232428        3.4518612408
  H        10.0150395448        4.5694033379        4.5462227192
  H         9.7624331109        5.5901952289        3.1869057979
  C         9.5383022223        3.5251323499        2.7030539834
  H         9.9671885685        2.5562305721        3.1294212207
  C         9.9654875026        3.6641932889        1.2054928029
  O         9.8048932746        2.6122115381        0.5780934943
  O        10.4848558179        4.6884811982        0.7348977946
  C         8.0144938306        3.5377890159        2.8340860133
  H         7.6793765734        4.4882454761        2.3067061400
  H         7.7768002414        2.6313162027        2.1841547388
  C         7.2552056925        3.8683916165        4.1066628418
  H         7.6635677821        3.4508430870        5.0901732479
  C         7.3784721650        5.4106657594        4.2074259259
  O         7.0183763405        5.8962105422        3.0975848562
  O         7.7018103421        5.8849757194        5.3377588918
  C         5.7328308202        3.7575163230        4.0217047648
  H         5.4222015368        3.9416953106        2.9861245997
  H         5.2663215452        4.4837216255        4.7345125767
  C         5.2801923861        2.3135741212        4.3137518588
  H         6.0154538172        1.6530678010        3.9279014259
  C         5.4310260938        1.6506636461        5.8068875856
  O         5.9822322601        2.5914470538        6.5477618522
  O         5.0897167352        0.4365385638        6.0520900273
  C         4.0006718238        1.6671074827        3.7897562809
  H         3.9743741173        1.5947139233        2.6607254294
  H         4.0651837808        0.5185761074        4.0776872214
  C         2.7842572281        2.5247455207        4.2571892771
  H         3.1664738238        3.5504887535        4.1832764077
  C         1.6155100967        2.7608368949        3.1575043505
  O         1.9554336878        3.4110995040        2.0882310076
  O         0.4045565653        2.6693435840        3.5848768063
  C         2.2667377641        2.6230065906        5.8188814388
  H         2.3991394146        1.7142408609        6.3409958548
  H         2.8829598730        3.5621786157        6.1707145611
  H         1.2558690135        2.8867691955        5.6967545482
 Cu        19.9111319984        4.2394476396        6.9745038925
 Pb        13.3617249820        4.0100133178        6.3917839029
  O        20.8490782725        7.1070812763       10.5755625443
  H        20.7977596827        6.1769723083       10.2228499662
  H        20.7173268038        7.0852536100       11.5309728449
  O        18.6984447058        4.7130830173        9.0057987850
  H        19.6909001540        4.5434405401        9.2058628618
  H        18.6598554403        5.6704155902        8.7703425216
  O        14.9786106406        1.5258557191        7.6157527107
  H        14.8133122421        1.6567997908        8.5807295650
  H        14.7848305930        0.5085975544        7.5168157896
  O        12.1548018740        5.9783262157        8.2387921638
  H        12.6004978880        5.8803409233        9.1076506373
  H        12.0335814782        6.9823503190        8.0778315033
  O        19.5964531299        5.9204138232        7.0592942704
  H        19.9916480169        6.5795924121        7.8065188476
  H        19.6063213196        6.8447422412        6.4832843028
  O        21.1118818715        2.5845629005        6.7453861082
  H        22.0490066774        2.6676834124        6.4414514375
  H        21.0527168205        1.6546784381        7.2091649530
  O        18.1422642471        0.4237576082        4.9687908335
  H        18.0509943258       -0.6327082186        4.8468582073
  H        17.1874565510        0.4603640457        5.2889318349
  O        14.8017757179        5.9090073263        7.6842468187
  H        15.6428518570        5.8625517543        7.1355897982
  H        14.6401605666        6.9228400072        7.7584707169
  O        11.1972420877        1.5356932320        5.1218490356
  H        11.2526278743        0.5122969508        5.1934137772
  H        10.2225895318        1.6145195357        5.3039143291
  O        24.0773712112        4.8282017525        9.0948142732
  H        24.0935160341        4.6549920599        8.0938467129
  H        23.9697379172        5.8137078019        9.0959985463
  O         9.4512049712        4.5270456472        6.8643672023
  H         9.0024271951        3.8815373696        7.4605108620
  H         8.9801108935        4.4322020825        6.0210390779
  O        11.6815996252        7.9837454729        6.4990661574
  H        11.9125522342        8.8954575453        6.0357184006
  H        12.2925420390        7.1309703453        6.0179397274
  O        16.4414563550        5.8532954693        5.7625022751
  H        17.4120375529        5.6720546706        5.7332126809
  H        16.4231938439        6.9239985948        5.6827344755
  O        12.5156408255       -0.7579426260        7.6709005014
  H        11.5978787092       -0.8775340372        7.3618948613
  H        12.4863976003       -0.8906618225        8.6683516401
  O        19.3870321687        2.5344992086        9.0967354739
  H        18.7422936426        1.7097838219        9.1735944645
  H        20.2443556041        2.5028981695        9.5170665803
  O        20.4995192293        7.9690056010        5.3288680477
  H        20.2723539278        7.9647821260        4.3656057658
  H        20.5601783646        8.8846477640        5.7043598625
  O        14.1762109788        7.0214584773        3.2976910055
  H        14.7276029964        7.0149802824        2.4906227761
  H        13.9597690352        8.0022962355        3.2687564536
  O        11.8276538989        1.5939779942        8.9171498135
  H        11.8394816628        1.6322819569        9.8988730246
  H        10.8726699381        1.5644489153        8.6861131255
  O        14.1800398948        2.5867620538       10.3625518949
  H        14.4250193853        1.6623354818       10.6591437682
  H        15.0348475680        3.0206605209       10.5732900197
  O        16.2488841661        3.8165084440        9.2333510034
  H        17.0378617750        4.0483934951        8.7165606358
  H        15.6421826105        4.5679491587        9.0405869556
  O        14.3212578359        5.8782640989       10.4789391094
  H        14.2892770262        5.0298124534       10.0238697977
  H        14.5591928213        5.6952934919       11.4457638984
  O        21.5051128916        4.0057178560        9.6041743473
  H        21.9280667777        4.1262000933        8.7489093993
  H        22.2250160493        3.8437608152       10.2601054273
     166
 i =      122, time =       36.600, E =     -1043.6744832006
  C        27.7645703867        5.8763853875        6.3842892352
  O        28.0457261724        7.0298841255        6.8702270045
  O        28.3837674024        5.1971816413        5.5183740148
  C        26.3010805060        5.0907151059        6.6514750927
  H        26.4513921426        4.0833975632        6.1678598413
  H        26.1886077830        5.0849861684        7.7590030114
  C        25.2657412659        5.8714805342        5.8658831949
  H        24.1903465912        5.7475415259        6.0201419437
  H        25.3258781683        6.9582124330        6.2380571796
  C        25.3756789012        5.7893630371        4.2313393196
  H        26.4288735025        5.5641373656        3.9034461067
  C        25.0788557717        6.9987395226        3.2483444681
  O        24.6054517401        8.0775832563        3.5903997766
  O        25.4339547967        5.8195175723        1.8763388757
  C        24.3205228256        4.6038311995        3.8032304882
  H        24.2775029186        4.5439988119        2.7592810194
  H        24.8093676375        3.8096339284        4.3416583521
  C        22.8278884085        4.7607666732        4.3198013360
  H        22.3342785499        5.7793022265        4.1492418644
  C        22.7064716550        4.4894000897        5.8476969190
  O        21.8662181616        4.9262288982        6.6474909663
  O        23.3693844940        3.4659730526        6.2340176990
  C        21.8702999250        3.9830078812        3.4308080225
  H        22.2937265322        3.9516719152        2.3715599872
  H        21.7222203133        2.8076422302        3.7129787058
  C        20.5449052685        4.7507294595        3.2619405416
  H        20.3735986451        5.2597305812        4.2437238159
  C        20.8245215883        5.8740289748        2.3073124571
  O        21.3575751205        5.8056427774        1.1345034150
  O        20.3868775130        7.0015098732        2.8007448024
  C        19.0986744688        4.5462825813        2.7013312591
  H        19.0356837299        4.4041747321        1.5869075237
  H        18.6962229770        5.6304742991        2.8477028597
  C        18.5410535436        3.3514172396        3.4956047105
  H        19.1531325890        2.5442093732        3.1774687363
  C        18.5605147133        3.4659887634        5.0161114526
  O        18.3436175854        4.6298986703        5.2821273295
  O        18.6208281493        2.5231090605        5.6968390534
  C        17.1013627451        3.1116407115        3.2598075153
  H        16.9232662270        2.6230024201        2.3607363254
  H        16.6638325846        2.5426003458        4.1085373098
  C        16.2168557512        4.3919618383        3.1855792923
  H        16.8618259947        5.1776680933        3.3463914541
  C        15.9370248135        4.6711082111        1.6632747407
  O        16.3506664130        5.8629737579        1.5634079786
  O        15.3155172980        4.0464114442        0.7116848937
  C        14.8514304663        4.5514232018        4.0594150158
  H        15.1809706399        4.6080055880        5.0999286913
  H        14.5042923488        5.6019007485        3.8653333106
  C        14.2021490364        1.8163375350        3.8940534627
  O        14.3251850404        1.8006151831        2.5950052051
  O        14.4877174210        1.5933272961        5.1349533921
  C        13.8383224370        3.4983055707        3.5548941229
  H        13.8450561850        3.7028437205        2.4789089836
  C        12.3921868032        3.4544085154        3.7975508196
  H        11.9547468076        2.5468360707        3.4338112718
  H        12.1555248913        3.2866943004        4.8636909387
  C        11.5924735070        4.6194177198        3.3023419285
  H        11.8410512178        4.6559194695        2.2612601721
  C        11.8977122656        5.9083182075        4.0727176558
  O        12.3142187647        5.9152613948        5.4192232037
  O        11.5724314148        7.0375501869        3.7028635900
  C        10.1224444036        4.5976358051        3.4542878104
  H        10.0176971422        4.5722947144        4.5413606909
  H         9.7592198732        5.5904250424        3.1924980808
  C         9.5383649889        3.5256628007        2.6992362550
  H         9.9663343367        2.5538412969        3.1261864477
  C         9.9639382450        3.6668375880        1.2044126321
  O         9.8040701389        2.6158065079        0.5772941367
  O        10.4851489714        4.6925885596        0.7368812422
  C         8.0147050045        3.5409484681        2.8332685157
  H         7.6855433114        4.4954389415        2.3181442658
  H         7.7648356422        2.6300851939        2.1754017709
  C         7.2559699625        3.8694719841        4.1080101570
  H         7.6684067499        3.4516107048        5.0857647557
  C         7.3780666018        5.4113484003        4.2063973455
  O         7.0168246049        5.8970643960        3.0949185792
  O         7.7027664812        5.8853599847        5.3388745035
  C         5.7324904624        3.7580076959        4.0230375641
  H         5.4213516064        3.9433418109        2.9911828967
  H         5.2655599364        4.4808164351        4.7364511116
  C         5.2788528475        2.3138378013        4.3159404464
  H         6.0161310450        1.6509752276        3.9315992022
  C         5.4290048296        1.6481603098        5.8054698440
  O         5.9810381210        2.5931645686        6.5491671398
  O         5.0909364026        0.4342900982        6.0524459164
  C         4.0011979398        1.6655330824        3.7903547259
  H         3.9770133896        1.5892191281        2.6666445772
  H         4.0559863373        0.5199961085        4.0731373257
  C         2.7824714168        2.5274440422        4.2561535039
  H         3.1621177352        3.5604135826        4.1796763750
  C         1.6149320680        2.7609686934        3.1554185292
  O         1.9574252849        3.4119765928        2.0850394732
  O         0.4010613235        2.6654209605        3.5866614402
  C         2.2677711934        2.6272360524        5.8173519586
  H         2.4064215083        1.7114762038        6.3374798539
  H         2.8682801973        3.5762199705        6.1578917182
  H         1.2567160633        2.8887782185        5.6918325723
 Cu        19.9111802742        4.2376833649        6.9747660073
 Pb        13.3616794866        4.0102532585        6.3924091501
  O        20.8487140587        7.1019080233       10.5736751407
  H        20.7973623306        6.1687018585       10.2156169467
  H        20.7198153423        7.0889136862       11.5312632235
  O        18.6959487392        4.7083735073        9.0096320269
  H        19.6903296079        4.5422428231        9.1992654359
  H        18.6552543094        5.6735704439        8.7877178124
  O        14.9808297547        1.5326594843        7.6182500779
  H        14.8179702319        1.6734873346        8.5734559318
  H        14.7791183802        0.5091549086        7.4974027849
  O        12.1562727603        5.9691977334        8.2425270168
  H        12.5904629784        5.8722404713        9.1190361528
  H        12.0320911950        6.9724521611        8.0823542160
  O        19.5945269600        5.9182374467        7.0594227041
  H        19.9882985254        6.5755195505        7.8140659769
  H        19.6084221832        6.8436508789        6.4881025218
  O        21.1124509491        2.5871132166        6.7436458602
  H        22.0519379808        2.6720951778        6.4462980867
  H        21.0521602838        1.6473840419        7.1964241463
  O        18.1402288902        0.4217772638        4.9645596894
  H        18.0400227888       -0.6316660485        4.8591208554
  H        17.1902175692        0.4580667219        5.2995257188
  O        14.8012342627        5.9085336910        7.6838071634
  H        15.6445326181        5.8587081560        7.1358235378
  H        14.6431958591        6.9252734901        7.7575525467
  O        11.1960136990        1.5362891951        5.1259666002
  H        11.2560818490        0.5186831521        5.1883443695
  H        10.2272808204        1.6220885170        5.2947345141
  O        24.0796781803        4.8254932453        9.0959898186
  H        24.0890296738        4.6513333137        8.1068684101
  H        23.9583715727        5.8044738222        9.0947688601
  O         9.4509404512        4.5252444528        6.8659991672
  H         8.9966319135        3.8872100205        7.4714559522
  H         8.9679671934        4.4366439672        6.0189106426
  O        11.6807443321        7.9865620873        6.5010200622
  H        11.9229085093        8.8885710322        6.0514937836
  H        12.2889595970        7.1205476201        6.0156957554
  O        16.4429092737        5.8471127465        5.7607646502
  H        17.4154969131        5.6707728796        5.7347866785
  H        16.4188928366        6.9183777696        5.6954309945
  O        12.5177802702       -0.7548883915        7.6731699418
  H        11.5911938045       -0.8738846074        7.3628516725
  H        12.4967321218       -0.9084085148        8.6738582744
  O        19.3845827412        2.5375958052        9.0967829703
  H        18.7513647503        1.7120088877        9.1634179002
  H        20.2480421350        2.5166717163        9.5082985940
  O        20.4985260456        7.9702398524        5.3296007417
  H        20.2534378474        7.9672687276        4.3709335180
  H        20.5719699456        8.8843368030        5.7015678369
  O        14.1787522217        7.0239627355        3.2954743176
  H        14.7321956630        7.0126448106        2.4941489717
  H        13.9771021290        8.0057467334        3.2722112162
  O        11.8225902284        1.5897567189        8.9165964531
  H        11.8236111234        1.6271126713        9.8921934084
  H        10.8662686093        1.5653991370        8.6838129443
  O        14.1842389613        2.5926357826       10.3693368472
  H        14.4121938203        1.6613777594       10.6525316933
  H        15.0421931273        3.0253130143       10.5805279425
  O        16.2491390134        3.8141461263        9.2329694227
  H        17.0443819001        4.0547065231        8.7212095347
  H        15.6378005361        4.5666439979        9.0342972099
  O        14.3218098556        5.8848184206       10.4821169008
  H        14.2729492984        5.0428268661       10.0263256681
  H        14.5541369345        5.6963864104       11.4372805114
  O        21.5039548879        4.0056572051        9.6055552170
  H        21.9229675646        4.1244243132        8.7548117742
  H        22.2307165287        3.8559234147       10.2570348796
     166
 i =      123, time =       36.900, E =     -1043.6814467809
  C        27.7637230422        5.8757045437        6.3851967351
  O        28.0458831889        7.0284536122        6.8679839695
  O        28.3856729220        5.1965037460        5.5204532316
  C        26.3042796637        5.0872737300        6.6499192394
  H        26.4463993112        4.0777017296        6.1775120066
  H        26.1910258684        5.0833109061        7.7551769084
  C        25.2666183626        5.8723312580        5.8695889748
  H        24.2001861239        5.7415986902        6.0138727410
  H        25.3203128093        6.9638016822        6.2412656693
  C        25.3787154420        5.7892450700        4.2315641699
  H        26.4299870830        5.5744452330        3.9017169033
  C        25.0785312527        7.0014729648        3.2499372852
  O        24.6072464134        8.0832685354        3.5861601826
  O        25.4324240679        5.8192743833        1.8802234962
  C        24.3218635242        4.6063324224        3.8047479738
  H        24.2759359775        4.5481675021        2.7603048677
  H        24.8058425493        3.8106851225        4.3393178583
  C        22.8307454313        4.7585397965        4.3205612874
  H        22.3363670316        5.7778478770        4.1473372787
  C        22.7080049656        4.4932583795        5.8411476349
  O        21.8685132911        4.9227147515        6.6502188145
  O        23.3707858330        3.4675835128        6.2363101843
  C        21.8723238650        3.9780813489        3.4326951427
  H        22.2983686758        3.9504216166        2.3841194549
  H        21.7188118558        2.7902147671        3.7047583539
  C        20.5469342096        4.7466442533        3.2619817861
  H        20.3776554897        5.2563612610        4.2408296824
  C        20.8236047455        5.8753616830        2.3076612050
  O        21.3583473512        5.8039624714        1.1357176886
  O        20.3851851649        7.0031656724        2.7984240454
  C        19.0978233164        4.5472307923        2.7002214974
  H        19.0281418097        4.4029481976        1.5906268298
  H        18.6980390412        5.6427170932        2.8511400565
  C        18.5403322727        3.3517605808        3.4914585582
  H        19.1501413807        2.5476643211        3.1780274793
  C        18.5574986448        3.4671105201        5.0077853202
  O        18.3402143119        4.6247137006        5.2844481497
  O        18.6180394721        2.5251593877        5.6979631453
  C        17.0996294917        3.1121713801        3.2578129771
  H        16.9203852662        2.6276073799        2.3623361341
  H        16.6577541325        2.5454121278        4.1160927643
  C        16.2158458196        4.3943337671        3.1846485471
  H        16.8635442515        5.1834877186        3.3518172131
  C        15.9384608813        4.6740675702        1.6609813433
  O        16.3505927004        5.8620079949        1.5615289433
  O        15.3158760720        4.0451560233        0.7075206647
  C        14.8512023064        4.5528878569        4.0590321246
  H        15.1815333353        4.6023807068        5.1106100674
  H        14.5050400396        5.5998635587        3.8612640658
  C        14.2042135337        1.8167998440        3.8909335604
  O        14.3276128134        1.7970607471        2.5903327843
  O        14.4887844036        1.5854939524        5.1355758863
  C        13.8388672013        3.5032869959        3.5561635616
  H        13.8378532481        3.7233305516        2.4745756473
  C        12.3926430033        3.4534070314        3.7990853981
  H        11.9565627822        2.5470477079        3.4389447665
  H        12.1632596940        3.2867117769        4.8661243404
  C        11.5933480906        4.6209992770        3.3020671331
  H        11.8443888809        4.6534951774        2.2572689124
  C        11.8977577699        5.9039062562        4.0713057613
  O        12.3195188068        5.9127787486        5.4177679939
  O        11.5697859245        7.0374878378        3.6985865987
  C        10.1234545090        4.5981517335        3.4574057062
  H        10.0205269994        4.5772577600        4.5381615233
  H         9.7560896139        5.5901916781        3.1933742148
  C         9.5383615357        3.5259065457        2.6954153805
  H         9.9640616081        2.5509650566        3.1200145518
  C         9.9626381848        3.6694137029        1.2030335701
  O         9.8035032033        2.6194500878        0.5759401382
  O        10.4858962953        4.6966356920        0.7387695464
  C         8.0141772764        3.5433918823        2.8331150666
  H         7.6908527305        4.4998828475        2.3309392540
  H         7.7537399049        2.6292234061        2.1671010303
  C         7.2567817343        3.8704402037        4.1091916729
  H         7.6710964470        3.4530778462        5.0803664685
  C         7.3773236902        5.4115952148        4.2059881341
  O         7.0152868077        5.8982490234        3.0919033590
  O         7.7034858132        5.8849548863        5.3395299991
  C         5.7320516791        3.7583051183        4.0242536727
  H         5.4191597020        3.9452058631        2.9941270361
  H         5.2649094056        4.4759081611        4.7405873233
  C         5.2775466886        2.3147935291        4.3179159089
  H         6.0183664892        1.6485109826        3.9317670278
  C         5.4271123485        1.6456765564        5.8043901260
  O         5.9797805097        2.5952101159        6.5505060567
  O         5.0923547034        0.4326627404        6.0521994511
  C         4.0017217682        1.6640561134        3.7909107716
  H         3.9789894361        1.5850673503        2.6741684398
  H         4.0451990500        0.5212064844        4.0682660507
  C         2.7816549191        2.5300644848        4.2553224921
  H         3.1584269614        3.5674626524        4.1801925434
  C         1.6144901093        2.7611143978        3.1528164753
  O         1.9588457302        3.4130568472        2.0823998800
  O         0.3977979343        2.6613081230        3.5883017941
  C         2.2686204629        2.6321746412        5.8157790351
  H         2.4109621421        1.7052813938        6.3338672891
  H         2.8524619049        3.5888400573        6.1474466341
  H         1.2582884772        2.8906964633        5.6852289476
 Cu        19.9112531822        4.2356216980        6.9753360420
 Pb        13.3614252105        4.0104450391        6.3928994946
  O        20.8485810902        7.0965469418       10.5714681545
  H        20.7962452094        6.1569686108       10.2100036360
  H        20.7219723885        7.0914811548       11.5344351811
  O        18.6933147107        4.7038282722        9.0129165927
  H        19.6856294854        4.5401130031        9.1939386729
  H        18.6518762506        5.6767517811        8.8039640162
  O        14.9830137805        1.5392553908        7.6210630858
  H        14.8223536177        1.6877177045        8.5676777129
  H        14.7729841052        0.5074412137        7.4778082313
  O        12.1581205910        5.9600363303        8.2460411400
  H        12.5778508074        5.8641085640        9.1300748236
  H        12.0329865639        6.9625641404        8.0841928769
  O        19.5917275676        5.9158791025        7.0595463639
  H        19.9829555263        6.5713762776        7.8193025212
  H        19.6123534252        6.8392321277        6.4938018574
  O        21.1129171396        2.5894517524        6.7416233614
  H        22.0555646282        2.6763304080        6.4514755816
  H        21.0501497793        1.6410840585        7.1832741748
  O        18.1382021380        0.4193503565        4.9606071531
  H        18.0290897618       -0.6320834249        4.8706171329
  H        17.1911570690        0.4547866870        5.3100742347
  O        14.8011556852        5.9081711348        7.6828536569
  H        15.6429580873        5.8538087459        7.1350374243
  H        14.6465287726        6.9274291276        7.7587663769
  O        11.1946462047        1.5367773478        5.1303322498
  H        11.2604218131        0.5241316139        5.1835913286
  H        10.2324121617        1.6274598039        5.2861857498
  O        24.0819442637        4.8220624903        9.0978172022
  H        24.0846562631        4.6497317491        8.1215354805
  H        23.9478804707        5.7976538413        9.0945448059
  O         9.4507759693        4.5231993290        6.8675539492
  H         8.9895769370        3.8882078280        7.4815354326
  H         8.9570247711        4.4424552361        6.0179030901
  O        11.6798337735        7.9893627905        6.5031904233
  H        11.9325730464        8.8812935702        6.0662833518
  H        12.2847003352        7.1103575159        6.0125296191
  O        16.4445267174        5.8404787679        5.7595581249
  H        17.4187848161        5.6684391510        5.7382207581
  H        16.4162844834        6.9142336635        5.7064396309
  O        12.5197199013       -0.7520842437        7.6747838941
  H        11.5865076161       -0.8709610848        7.3643162470
  H        12.5077546248       -0.9240731450        8.6793351512
  O        19.3824718450        2.5401742438        9.0968729607
  H        18.7630445687        1.7128604078        9.1526677011
  H        20.2503942739        2.5312669678        9.4986875514
  O        20.4969057073        7.9716511392        5.3308145538
  H        20.2368246993        7.9724310916        4.3743795210
  H        20.5840789070        8.8853227527        5.6983255603
  O        14.1806211698        7.0266084421        3.2939680160
  H        14.7392286582        7.0115940435        2.4966805535
  H        13.9925322508        8.0079007948        3.2737271436
  O        11.8177828074        1.5856895440        8.9165256561
  H        11.8088470403        1.6230243781        9.8829046132
  H        10.8592971014        1.5650186300        8.6832523793
  O        14.1876105675        2.5989338672       10.3755654985
  H        14.3979134733        1.6599945330       10.6445450193
  H        15.0491722571        3.0304571456       10.5887148599
  O        16.2490616357        3.8112624377        9.2326119284
  H        17.0514581106        4.0592435160        8.7263593167
  H        15.6345896487        4.5616266753        9.0287922398
  O        14.3225361656        5.8917624218       10.4860258745
  H        14.2582864226        5.0538468777       10.0284887398
  H        14.5473801934        5.6976505349       11.4280880101
  O        21.5024981318        4.0057648056        9.6069605533
  H        21.9175052317        4.1218323147        8.7612910265
  H        22.2359908449        3.8704068667       10.2555197986
     166
 i =      124, time =       37.200, E =     -1043.6875414579
  C        27.7632973155        5.8749830185        6.3857014996
  O        28.0453265380        7.0266875839        6.8651698889
  O        28.3887511931        5.1963728308        5.5227661649
  C        26.3072891676        5.0838646189        6.6489436501
  H        26.4417939842        4.0719237563        6.1851124329
  H        26.1919919797        5.0811685508        7.7496967266
  C        25.2678413406        5.8729813536        5.8727509302
  H        24.2116495259        5.7355113469        6.0083592946
  H        25.3172903435        6.9668270236        6.2452448411
  C        25.3816003938        5.7885221708        4.2322967780
  H        26.4310242137        5.5843715270        3.9020995933
  C        25.0775979026        7.0041303412        3.2524330017
  O        24.6094191606        8.0883322297        3.5817105830
  O        25.4307051740        5.8189066949        1.8833216159
  C        24.3232621844        4.6093315130        3.8064028930
  H        24.2744733617        4.5551346060        2.7589584563
  H        24.7997427870        3.8091996708        4.3368549098
  C        22.8340368901        4.7566549021        4.3222277106
  H        22.3380717813        5.7779137783        4.1439181516
  C        22.7102174031        4.4969715739        5.8344887288
  O        21.8708077370        4.9192356202        6.6532281857
  O        23.3718347156        3.4699348607        6.2382999429
  C        21.8744044203        3.9733270679        3.4345263496
  H        22.3030473241        3.9479764872        2.3941954753
  H        21.7157819097        2.7739314373        3.6974173065
  C        20.5488507814        4.7422659603        3.2616696178
  H        20.3808555363        5.2521431163        4.2364734135
  C        20.8226425282        5.8768136020        2.3081590983
  O        21.3580080045        5.8020107616        1.1376632511
  O        20.3832625927        7.0045688241        2.7967257850
  C        19.0968826710        4.5482331302        2.7002493376
  H        19.0190617451        4.4015430384        1.5934497390
  H        18.6994890391        5.6531208929        2.8541049655
  C        18.5390243843        3.3520645795        3.4868944881
  H        19.1470376849        2.5505103396        3.1779990861
  C        18.5542359558        3.4683307488        4.9992842252
  O        18.3359490185        4.6197540100        5.2861767667
  O        18.6153216448        2.5269365718        5.6985497292
  C        17.0977973460        3.1123565954        3.2566222679
  H        16.9180577292        2.6316192799        2.3604938990
  H        16.6517258584        2.5462649462        4.1240325578
  C        16.2143014361        4.3954029759        3.1843918467
  H        16.8661997712        5.1897447868        3.3584114651
  C        15.9403924949        4.6776908680        1.6588670819
  O        16.3498970694        5.8615540835        1.5591802135
  O        15.3168405271        4.0439144804        0.7036311125
  C        14.8501986279        4.5537874741        4.0579741275
  H        15.1828108827        4.5946769359        5.1224615866
  H        14.5062208609        5.5969037795        3.8570322099
  C        14.2070041012        1.8172454757        3.8878948776
  O        14.3299790968        1.7928545377        2.5855457676
  O        14.4899187405        1.5777289258        5.1355096336
  C        13.8400098079        3.5076944572        3.5575232452
  H        13.8314713361        3.7431730925        2.4697610682
  C        12.3924291301        3.4524381173        3.7999618505
  H        11.9584521174        2.5499153593        3.4428124868
  H        12.1708423441        3.2862632595        4.8690271879
  C        11.5945576177        4.6227413013        3.3019798875
  H        11.8499519213        4.6521784381        2.2548899796
  C        11.8971341617        5.8993581567        4.0707886939
  O        12.3253018846        5.9097828956        5.4159585601
  O        11.5673592376        7.0371968436        3.6945531964
  C        10.1243517375        4.5983940214        3.4609858766
  H        10.0239049760        4.5817712534        4.5361336330
  H         9.7502003756        5.5927625293        3.1963979664
  C         9.5375951227        3.5257919880        2.6923590241
  H         9.9617589749        2.5503098867        3.1119707190
  C         9.9613848142        3.6715772000        1.2013916680
  O         9.8026397259        2.6233945308        0.5749918541
  O        10.4868888812        4.7004256084        0.7404080944
  C         8.0140644484        3.5456806374        2.8326782939
  H         7.6952624499        4.5031187447        2.3427085214
  H         7.7453163724        2.6287998734        2.1608159522
  C         7.2571613905        3.8718552080        4.1101656897
  H         7.6706771704        3.4558764341        5.0767165224
  C         7.3764614953        5.4112637389        4.2055641923
  O         7.0135176877        5.8995291933        3.0885330480
  O         7.7043038127        5.8841693964        5.3408349064
  C         5.7319953737        3.7578687554        4.0253643036
  H         5.4177548979        3.9458914469        2.9957293199
  H         5.2665979736        4.4714517508        4.7446765442
  C         5.2772522720        2.3145075650        4.3196488229
  H         6.0215867383        1.6469153397        3.9311639202
  C         5.4255580962        1.6432028202        5.8035090874
  O         5.9789960352        2.5971588329        6.5516135354
  O         5.0930354513        0.4311735286        6.0517545548
  C         4.0015923011        1.6624226664        3.7918957742
  H         3.9819731665        1.5807568944        2.6798635108
  H         4.0359744699        0.5205943090        4.0636414501
  C         2.7811553956        2.5336985643        4.2546284126
  H         3.1550268003        3.5722802469        4.1788662156
  C         1.6150210334        2.7611770779        3.1506921554
  O         1.9598889497        3.4140319904        2.0807011695
  O         0.3949522581        2.6578568833        3.5896633711
  C         2.2698910221        2.6371903677        5.8134871209
  H         2.4164349543        1.6954488167        6.3312908512
  H         2.8343974618        3.6010504920        6.1397181191
  H         1.2576797085        2.8913703185        5.6785434197
 Cu        19.9112491434        4.2338313768        6.9756433512
 Pb        13.3613929547        4.0105384843        6.3932918536
  O        20.8486853897        7.0908933334       10.5698280454
  H        20.7940672417        6.1443540689       10.2062341235
  H        20.7231525410        7.0923171176       11.5381769172
  O        18.6908510968        4.6987070181        9.0163313590
  H        19.6803895405        4.5389100386        9.1892398181
  H        18.6449786655        5.6792435702        8.8209059320
  O        14.9847676124        1.5463099803        7.6238969179
  H        14.8271874025        1.7005441317        8.5617458958
  H        14.7664616757        0.5075674734        7.4620010707
  O        12.1601539758        5.9505598268        8.2496158831
  H        12.5663299770        5.8568783589        9.1424394776
  H        12.0333155612        6.9525342009        8.0862519702
  O        19.5894009401        5.9133133403        7.0593421693
  H        19.9787927849        6.5654377346        7.8220609597
  H        19.6151813946        6.8348367645        6.4992050152
  O        21.1129047986        2.5913973955        6.7399942640
  H        22.0613087157        2.6827181907        6.4561871910
  H        21.0503389130        1.6375512883        7.1682388738
  O        18.1361261154        0.4171894087        4.9565660888
  H        18.0153436637       -0.6346120308        4.8809395276
  H        17.1929347153        0.4522629217        5.3226010812
  O        14.8002707509        5.9071827291        7.6820694746
  H        15.6413086385        5.8481004724        7.1335569669
  H        14.6489598220        6.9307161688        7.7593079213
  O        11.1930773078        1.5383857316        5.1347729524
  H        11.2626862872        0.5268012504        5.1780221967
  H        10.2409985774        1.6313527786        5.2797293828
  O        24.0837525738        4.8184068372        9.0991795846
  H        24.0831043434        4.6465792419        8.1354010000
  H        23.9366466834        5.7932179310        9.0930878619
  O         9.4502297450        4.5214537592        6.8687481780
  H         8.9813291087        3.8906970893        7.4902787235
  H         8.9453661508        4.4491969455        6.0187051385
  O        11.6787358847        7.9926184192        6.5055806002
  H        11.9421564413        8.8730101188        6.0813297267
  H        12.2788136363        7.1013745864        6.0102526942
  O        16.4463627399        5.8338348072        5.7584063374
  H        17.4232096323        5.6659866645        5.7396485720
  H        16.4121206359        6.9111794333        5.7174340604
  O        12.5216132171       -0.7499334937        7.6767293466
  H        11.5834704543       -0.8659420484        7.3651432689
  H        12.5203505713       -0.9388418545        8.6808342061
  O        19.3802062250        2.5429049332        9.0967938603
  H        18.7735300488        1.7128850236        9.1445157407
  H        20.2531101494        2.5452160222        9.4873885293
  O        20.4954205220        7.9729898344        5.3317165954
  H        20.2201670274        7.9743621077        4.3769408705
  H        20.5957397419        8.8884791280        5.6936745079
  O        14.1826912339        7.0295880372        3.2918464291
  H        14.7472706476        7.0105093499        2.4991047796
  H        14.0073870562        8.0080303738        3.2752476674
  O        11.8129676403        1.5814309168        8.9164403573
  H        11.7938016495        1.6206539561        9.8752970440
  H        10.8554475389        1.5642972859        8.6812690780
  O        14.1909885148        2.6047989309       10.3813606327
  H        14.3808209733        1.6595060848       10.6379324166
  H        15.0567974444        3.0325414532       10.5973730276
  O        16.2490593469        3.8091318394        9.2323005931
  H        17.0598537950        4.0631144484        8.7340412415
  H        15.6316640605        4.5593298762        9.0219602945
  O        14.3228750166        5.8983707235       10.4900348237
  H        14.2432490811        5.0635168342       10.0302697406
  H        14.5422837396        5.6979122915       11.4204288300
  O        21.5007213242        4.0065825024        9.6083131559
  H        21.9133950327        4.1172832642        8.7647149401
  H        22.2414878523        3.8831256702       10.2546187790
     166
 i =      125, time =       37.500, E =     -1043.6911068028
  C        27.7625888532        5.8740100317        6.3858947910
  O        28.0448849174        7.0253285632        6.8625754852
  O        28.3918836125        5.1963926420        5.5248469334
  C        26.3101613668        5.0810916391        6.6478428951
  H        26.4382728028        4.0643750772        6.1949153380
  H        26.1916112713        5.0786330858        7.7471725500
  C        25.2693375361        5.8743428676        5.8757860602
  H        24.2228006486        5.7293085761        6.0007130072
  H        25.3160561766        6.9698140946        6.2477442454
  C        25.3842725201        5.7880926694        4.2333631310
  H        26.4323854884        5.5945090878        3.9023822815
  C        25.0766938417        7.0065459000        3.2554549350
  O        24.6115769014        8.0925531286        3.5772839235
  O        25.4288414752        5.8185330665        1.8862513554
  C        24.3251080715        4.6120485829        3.8074450443
  H        24.2748217329        4.5623287732        2.7578251645
  H        24.7925917178        3.8062387775        4.3358422363
  C        22.8369694292        4.7548519494        4.3242656045
  H        22.3386059869        5.7809539648        4.1418277592
  C        22.7120713666        4.5007636458        5.8275533773
  O        21.8730707203        4.9159622620        6.6557951514
  O        23.3736439159        3.4722308158        6.2399169018
  C        21.8768574688        3.9679712130        3.4362598371
  H        22.3046063483        3.9416201222        2.4061423220
  H        21.7123878893        2.7604201354        3.6909333777
  C        20.5497509598        4.7377063511        3.2613309360
  H        20.3835380538        5.2468940299        4.2309678518
  C        20.8218828646        5.8779393601        2.3087103965
  O        21.3586422072        5.8002703515        1.1389104515
  O        20.3811225583        7.0064266633        2.7950684274
  C        19.0960975945        4.5492014184        2.6994920892
  H        19.0107258210        4.4006878949        1.5956235444
  H        18.7015017477        5.6607140746        2.8543107319
  C        18.5374164547        3.3524971444        3.4823815847
  H        19.1472297836        2.5528417299        3.1774574953
  C        18.5516443169        3.4694174693        4.9905776664
  O        18.3317923281        4.6141347266        5.2879287400
  O        18.6125628031        2.5294520688        5.6995819044
  C        17.0958404017        3.1128158907        3.2555346458
  H        16.9146719634        2.6318061036        2.3586710413
  H        16.6486196486        2.5479863674        4.1298304233
  C        16.2124123650        4.3959848142        3.1837754933
  H        16.8664477378        5.1926241667        3.3634431349
  C        15.9421369346        4.6806230933        1.6565107430
  O        16.3495674746        5.8611800879        1.5564246072
  O        15.3175816551        4.0426229749        0.7003520902
  C        14.8496460684        4.5546238345        4.0566622846
  H        15.1847581213        4.5868774159        5.1354105750
  H        14.5047116746        5.5959854471        3.8544164673
  C        14.2098879011        1.8171823934        3.8851774736
  O        14.3324435742        1.7877121042        2.5805621327
  O        14.4910149781        1.5701255028        5.1356305137
  C        13.8406466707        3.5125365913        3.5590323957
  H        13.8243878827        3.7613212523        2.4641216406
  C        12.3914157387        3.4511019613        3.8004242823
  H        11.9610456402        2.5539388190        3.4451675584
  H        12.1762271811        3.2855803183        4.8724545979
  C        11.5951521428        4.6243599051        3.3017576665
  H        11.8564461768        4.6529047189        2.2487505270
  C        11.8960768078        5.8943007156        4.0702561978
  O        12.3309412895        5.9070742905        5.4146304742
  O        11.5654103170        7.0367190975        3.6907592647
  C        10.1258680325        4.5989137386        3.4647250590
  H        10.0284606761        4.5879704162        4.5326225646
  H         9.7442181013        5.5952348283        3.1989333765
  C         9.5370853286        3.5248246026        2.6893284966
  H         9.9600491440        2.5510050686        3.1068016154
  C         9.9602202039        3.6735322086        1.1998149636
  O         9.8020302759        2.6270615755        0.5740798710
  O        10.4877201824        4.7046520918        0.7419002688
  C         8.0146308656        3.5479753674        2.8319109150
  H         7.6982466868        4.5045399618        2.3543075976
  H         7.7356175598        2.6287623044        2.1525086180
  C         7.2572204369        3.8731910051        4.1107385038
  H         7.6714838487        3.4568181160        5.0741004820
  C         7.3754879086        5.4110904914        4.2046334742
  O         7.0124986516        5.9004589167        3.0851974655
  O         7.7050521634        5.8836124621        5.3420962950
  C         5.7324580773        3.7573955241        4.0269001728
  H         5.4172817966        3.9445447577        2.9974970998
  H         5.2698480525        4.4649455042        4.7469775841
  C         5.2772291309        2.3139913415        4.3214375037
  H         6.0237076195        1.6460551053        3.9327378705
  C         5.4241286350        1.6413775322        5.8027815532
  O         5.9778486986        2.5991698214        6.5525985057
  O         5.0944722799        0.4297065976        6.0514196360
  C         4.0019137231        1.6615332401        3.7920477842
  H         3.9860053637        1.5740288305        2.6841056301
  H         4.0254987096        0.5192764899        4.0592543465
  C         2.7815457583        2.5379700542        4.2540360977
  H         3.1501573613        3.5746649842        4.1764682595
  C         1.6150557065        2.7615910091        3.1481836294
  O         1.9612793141        3.4143494172        2.0788393685
  O         0.3921783896        2.6546001743        3.5913676535
  C         2.2711144692        2.6422859341        5.8122772578
  H         2.4228928218        1.6847253996        6.3279136063
  H         2.8172735888        3.6113397254        6.1323128182
  H         1.2578617190        2.8923248853        5.6703466034
 Cu        19.9112270620        4.2321922737        6.9757695586
 Pb        13.3611850182        4.0107101777        6.3937347662
  O        20.8484524119        7.0857658662       10.5680880921
  H        20.7926993055        6.1320321577       10.2016963595
  H        20.7215440057        7.0924177106       11.5390654689
  O        18.6878751286        4.6938925610        9.0194899675
  H        19.6762018055        4.5374441366        9.1857212891
  H        18.6408924234        5.6805727161        8.8380085336
  O        14.9867917794        1.5536494559        7.6267697668
  H        14.8295542605        1.7143604055        8.5561315301
  H        14.7601036289        0.5097605157        7.4467009092
  O        12.1623413844        5.9409060425        8.2533909529
  H        12.5554533982        5.8479375845        9.1538284938
  H        12.0324314393        6.9441980889        8.0888553227
  O        19.5871639042        5.9114258495        7.0589071563
  H        19.9752204566        6.5592334963        7.8257387149
  H        19.6170750961        6.8321484117        6.5032171408
  O        21.1131922454        2.5930836754        6.7380732196
  H        22.0672132686        2.6883553309        6.4605778606
  H        21.0494415107        1.6362248047        7.1540881101
  O        18.1341173314        0.4147210765        4.9524159186
  H        18.0024609224       -0.6418424202        4.8921222143
  H        17.1955626053        0.4483603018        5.3338611558
  O        14.7992142277        5.9053958194        7.6809238409
  H        15.6398189709        5.8438735395        7.1319153552
  H        14.6481168829        6.9335610415        7.7589128858
  O        11.1909906272        1.5403040108        5.1387126929
  H        11.2640564872        0.5270164906        5.1753970632
  H        10.2480705306        1.6356224906        5.2702655423
  O        24.0852927137        4.8142569307        9.1008829102
  H        24.0823128467        4.6414800392        8.1497509207
  H        23.9250814398        5.7891609189        9.0948567374
  O         9.4500702180        4.5196663199        6.8695494569
  H         8.9735995698        3.8927040327        7.4974268047
  H         8.9348312306        4.4598657724        6.0211766576
  O        11.6780137691        7.9956257880        6.5083209453
  H        11.9523416650        8.8644271246        6.0981366361
  H        12.2734951622        7.0913200844        6.0073453716
  O        16.4480876979        5.8276466040        5.7566852598
  H        17.4278648794        5.6614807210        5.7420545954
  H        16.4067391727        6.9076454937        5.7293394843
  O        12.5233355003       -0.7479819382        7.6789250744
  H        11.5806715447       -0.8617467758        7.3661986756
  H        12.5335025271       -0.9512124073        8.6800903144
  O        19.3786272372        2.5463141118        9.0963603538
  H        18.7828140188        1.7117493147        9.1344046639
  H        20.2569131692        2.5552528826        9.4805748253
  O        20.4929777745        7.9752651397        5.3331519211
  H        20.2016172449        7.9759832463        4.3781161336
  H        20.6038636240        8.8931314194        5.6886846653
  O        14.1847887436        7.0323989966        3.2894132380
  H        14.7542947243        7.0079939772        2.5004052521
  H        14.0214969651        8.0086988146        3.2773275995
  O        11.8076049970        1.5777281173        8.9164425244
  H        11.7780109801        1.6182365013        9.8704198849
  H        10.8482284181        1.5635649015        8.6807155504
  O        14.1938597340        2.6104426873       10.3874870725
  H        14.3664984116        1.6588371917       10.6334929657
  H        15.0645789763        3.0327104278       10.6050526537
  O        16.2485318695        3.8073199577        9.2312116236
  H        17.0685475792        4.0658956500        8.7426972343
  H        15.6277676196        4.5557687850        9.0148703140
  O        14.3229642773        5.9044356167       10.4938387299
  H        14.2302825018        5.0699609577       10.0339905543
  H        14.5382196733        5.6990339950       11.4143971838
  O        21.4993977731        4.0068901474        9.6100606329
  H        21.9070987940        4.1159906645        8.7666586128
  H        22.2478655964        3.8951053860       10.2529200765
     166
 i =      126, time =       37.800, E =     -1043.6949465599
  C        27.7611583502        5.8726859251        6.3856881228
  O        28.0443893595        7.0237396936        6.8593964789
  O        28.3951499864        5.1958888053        5.5270489365
  C        26.3138886903        5.0788039958        6.6467036280
  H        26.4352902729        4.0572317194        6.2033798352
  H        26.1870969468        5.0744817702        7.7456669157
  C        25.2705215450        5.8757131656        5.8789557978
  H        24.2328326798        5.7233373248        5.9918508414
  H        25.3142393846        6.9751349784        6.2485006156
  C        25.3864204295        5.7880287866        4.2352053896
  H        26.4338958660        5.6048168613        3.9037780477
  C        25.0756579510        7.0084851786        3.2583760847
  O        24.6137349617        8.0966566704        3.5723563462
  O        25.4276345078        5.8184333596        1.8892950949
  C        24.3265623641        4.6147787730        3.8090804110
  H        24.2763892821        4.5685183323        2.7551717530
  H        24.7875683635        3.8023369639        4.3351352816
  C        22.8404231035        4.7528322325        4.3264671312
  H        22.3402244508        5.7848239936        4.1403891260
  C        22.7135008845        4.5045777621        5.8210383691
  O        21.8755499448        4.9133094186        6.6581217850
  O        23.3757921193        3.4745846716        6.2413174439
  C        21.8790105459        3.9621336174        3.4377528125
  H        22.3086861285        3.9339222022        2.4194882528
  H        21.7105120926        2.7477605655        3.6864553978
  C        20.5504221302        4.7336029289        3.2604410781
  H        20.3858361382        5.2392832423        4.2245530405
  C        20.8217484226        5.8783746015        2.3098785601
  O        21.3592767359        5.7985542238        1.1398648687
  O        20.3800204399        7.0079960965        2.7937408704
  C        19.0943329064        4.5505746490        2.6995024858
  H        19.0017355845        4.3990588272        1.6007658512
  H        18.7069287753        5.6664418452        2.8545153181
  C        18.5350407441        3.3522690998        3.4777761147
  H        19.1500946369        2.5567004811        3.1744840682
  C        18.5492278787        3.4704342312        4.9819480166
  O        18.3276438654        4.6089097318        5.2899953717
  O        18.6094279657        2.5317789812        5.7006435061
  C        17.0934465925        3.1124754637        3.2547469129
  H        16.9121911530        2.6315252570        2.3557669353
  H        16.6446638603        2.5513705606        4.1328693801
  C        16.2109936709        4.3973399246        3.1831206895
  H        16.8690130357        5.1967993974        3.3709770335
  C        15.9434161371        4.6843134659        1.6539024664
  O        16.3492103314        5.8612349520        1.5540521382
  O        15.3188141325        4.0410995498        0.6970770116
  C        14.8493009439        4.5553588948        4.0552341585
  H        15.1880398807        4.5787215092        5.1461264124
  H        14.5025138382        5.5920252213        3.8521026639
  C        14.2122217053        1.8168270315        3.8827716411
  O        14.3346805336        1.7820646488        2.5752483322
  O        14.4924013133        1.5636135691        5.1359120360
  C        13.8413128407        3.5171516128        3.5611065633
  H        13.8180102746        3.7781330811        2.4611362825
  C        12.3901043870        3.4499193676        3.8008124752
  H        11.9644406541        2.5568534737        3.4460247259
  H        12.1797101415        3.2829739992        4.8740468335
  C        11.5955832300        4.6253987715        3.3014343883
  H        11.8631501337        4.6531944010        2.2429854071
  C        11.8951071916        5.8890688539        4.0704008525
  O        12.3359629664        5.9040996891        5.4133087796
  O        11.5636355546        7.0363605872        3.6869660810
  C        10.1282536833        4.5988825274        3.4682028695
  H        10.0311894052        4.5909465308        4.5304455270
  H         9.7381477872        5.5991078040        3.2034695228
  C         9.5360871570        3.5239472245        2.6867482446
  H         9.9581481284        2.5495870536        3.1007703473
  C         9.9591665170        3.6757723826        1.1986713291
  O         9.8013279154        2.6300922625        0.5735607633
  O        10.4882003136        4.7085481183        0.7431950222
  C         8.0152605120        3.5503210085        2.8308570372
  H         7.6999949720        4.5057610927        2.3648934577
  H         7.7288031365        2.6283093630        2.1466683065
  C         7.2576583059        3.8748312983        4.1104408608
  H         7.6714704136        3.4578213048        5.0711227478
  C         7.3740474748        5.4116837524        4.2036895832
  O         7.0111340650        5.9015408162        3.0817322060
  O         7.7055825205        5.8829304381        5.3431881180
  C         5.7324637725        3.7566200912        4.0278239648
  H         5.4170188782        3.9453378967        2.9990991218
  H         5.2715600720        4.4565694188        4.7460582784
  C         5.2767349556        2.3133247755        4.3235374312
  H         6.0263338918        1.6448576579        3.9334080771
  C         5.4224682159        1.6387900596        5.8024925200
  O         5.9769521290        2.6007462661        6.5539511366
  O         5.0952229509        0.4282455290        6.0513672537
  C         4.0025400974        1.6602214168        3.7922796638
  H         3.9904680903        1.5679416003        2.6885762015
  H         4.0162996847        0.5157800554        4.0567587693
  C         2.7819413940        2.5422034663        4.2532946941
  H         3.1454533507        3.5755753037        4.1744019630
  C         1.6148575155        2.7612764778        3.1465020460
  O         1.9624943742        3.4147417617        2.0769263821
  O         0.3897264081        2.6516874917        3.5930692457
  C         2.2718948090        2.6478407233        5.8102237465
  H         2.4295570335        1.6742815050        6.3246626230
  H         2.7993982380        3.6183976443        6.1241182551
  H         1.2578904313        2.8911452188        5.6629990943
 Cu        19.9111345470        4.2304720550        6.9762664651
 Pb        13.3609498651        4.0110554185        6.3940425049
  O        20.8483986133        7.0809555870       10.5664814248
  H        20.7923188371        6.1206178749       10.1976405716
  H        20.7223392748        7.0877450124       11.5417265694
  O        18.6840304805        4.6892951234        9.0225841954
  H        19.6675754452        4.5356831638        9.1802311375
  H        18.6370077321        5.6827591533        8.8550898083
  O        14.9888109198        1.5610055114        7.6297884973
  H        14.8319012347        1.7270886994        8.5501225836
  H        14.7541086794        0.5133229414        7.4312751094
  O        12.1645845489        5.9314837811        8.2567676967
  H        12.5457833504        5.8393891776        9.1619462660
  H        12.0336583981        6.9344901284        8.0902530058
  O        19.5844248576        5.9096962793        7.0583447342
  H        19.9738931498        6.5495094588        7.8287234022
  H        19.6190962759        6.8293649006        6.5057875327
  O        21.1134128679        2.5946752033        6.7362566113
  H        22.0712707433        2.6924744464        6.4664104299
  H        21.0476002110        1.6368609923        7.1394628199
  O        18.1321537181        0.4121087157        4.9477813992
  H        17.9928595027       -0.6526422724        4.9036724115
  H        17.1999379817        0.4457320136        5.3468574515
  O        14.7978494658        5.9038664692        7.6794362636
  H        15.6394469101        5.8412700961        7.1275679080
  H        14.6491234799        6.9393693048        7.7629518856
  O        11.1892859402        1.5419762855        5.1426739342
  H        11.2652066228        0.5239959745        5.1723528444
  H        10.2520280151        1.6410812302        5.2606547042
  O        24.0866386470        4.8098118838        9.1030342761
  H        24.0795422449        4.6385774074        8.1630406328
  H        23.9148129768        5.7857588769        9.0971819589
  O         9.4498616403        4.5182500394        6.8703547365
  H         8.9660610607        3.8939755454        7.5045225285
  H         8.9280644999        4.4725837294        6.0231462700
  O        11.6771664383        7.9988502582        6.5111717765
  H        11.9633601887        8.8583169833        6.1165273203
  H        12.2670548446        7.0823964039        6.0042372662
  O        16.4494291840        5.8216313294        5.7544702117
  H        17.4348984140        5.6567129503        5.7432341294
  H        16.4008566920        6.9035269541        5.7398541570
  O        12.5253233245       -0.7466438713        7.6813266897
  H        11.5769620285       -0.8584464677        7.3687398372
  H        12.5425747917       -0.9578361183        8.6787532163
  O        19.3773528098        2.5491602065        9.0962289702
  H        18.7953955385        1.7102751090        9.1238303704
  H        20.2592708493        2.5679896235        9.4769759047
  O        20.4907074807        7.9780034015        5.3347609326
  H        20.1836640896        7.9788232341        4.3786157073
  H        20.6131483701        8.8969024951        5.6840354148
  O        14.1865543886        7.0352709385        3.2870026468
  H        14.7613872409        7.0055168116        2.4993395602
  H        14.0340973954        8.0064259901        3.2791194047
  O        11.8021738567        1.5743243284        8.9163099437
  H        11.7631839581        1.6134336720        9.8677239785
  H        10.8404066502        1.5617811387        8.6829711824
  O        14.1964756537        2.6155413688       10.3937579850
  H        14.3546237035        1.6568834640       10.6294650212
  H        15.0702966261        3.0343232424       10.6131406905
  O        16.2481555381        3.8055697529        9.2300431173
  H        17.0771003549        4.0704167598        8.7506846065
  H        15.6218427658        4.5516258146        9.0079812834
  O        14.3227423399        5.9097545065       10.4973410002
  H        14.2168439428        5.0727355254       10.0395919701
  H        14.5345116417        5.6985217237       11.4077832617
  O        21.4983939576        4.0074790568        9.6118369574
  H        21.9021222387        4.1147433995        8.7692290967
  H        22.2527391467        3.9088807570       10.2546372611
     166
 i =      127, time =       38.100, E =     -1043.7013559351
  C        27.7595676232        5.8715669074        6.3848458023
  O        28.0432801640        7.0228678559        6.8564272620
  O        28.3988029664        5.1952341949        5.5292566001
  C        26.3168238358        5.0766577856        6.6453926390
  H        26.4312513514        4.0522178445        6.2119403345
  H        26.1801682234        5.0675759934        7.7433683584
  C        25.2716817595        5.8773479945        5.8821444190
  H        24.2431329785        5.7197581115        5.9854339548
  H        25.3146319953        6.9795278639        6.2519370147
  C        25.3881766568        5.7880183015        4.2365426080
  H        26.4360291636        5.6161250577        3.9038893405
  C        25.0750756130        7.0105034232        3.2607006977
  O        24.6161185740        8.1001821917        3.5678714051
  O        25.4258827372        5.8189076616        1.8920641585
  C        24.3274902477        4.6174654087        3.8111154343
  H        24.2799571299        4.5762629745        2.7520133478
  H        24.7854247002        3.7962697749        4.3349342613
  C        22.8439885959        4.7515492932        4.3282040430
  H        22.3450042868        5.7892304999        4.1370779411
  C        22.7146563233        4.5078360299        5.8142895739
  O        21.8775606964        4.9110331377        6.6607511994
  O        23.3784014511        3.4777132921        6.2424715236
  C        21.8802166793        3.9552480304        3.4387510292
  H        22.3146098783        3.9258260973        2.4335977198
  H        21.7095712157        2.7368449143        3.6819996682
  C        20.5512880833        4.7303348208        3.2592198039
  H        20.3873103745        5.2312615843        4.2195407486
  C        20.8215836153        5.8787266630        2.3114994381
  O        21.3596525822        5.7970925326        1.1407954940
  O        20.3788191206        7.0094297021        2.7925550920
  C        19.0924455275        4.5524871643        2.6989735327
  H        18.9951194907        4.3979318330        1.6069617239
  H        18.7137052575        5.6708908805        2.8547168261
  C        18.5326120371        3.3525680901        3.4734044668
  H        19.1514666122        2.5617599843        3.1698089523
  C        18.5472635545        3.4715938018        4.9728774655
  O        18.3234197707        4.6050986797        5.2932546635
  O        18.6064268433        2.5342950499        5.7019460026
  C        17.0912524927        3.1119786420        3.2543029111
  H        16.9076132212        2.6290396719        2.3495094230
  H        16.6415053729        2.5542522082        4.1353851585
  C        16.2101068464        4.3993197460        3.1827532198
  H        16.8708455954        5.2045238020        3.3788908028
  C        15.9452284430        4.6883765437        1.6508271117
  O        16.3490874587        5.8614228488        1.5520194290
  O        15.3200045210        4.0395846662        0.6938361542
  C        14.8493539874        4.5556487417        4.0543472045
  H        15.1915201904        4.5733511943        5.1554067060
  H        14.5044465491        5.5899367077        3.8504336365
  C        14.2144928113        1.8166951703        3.8801500974
  O        14.3366763538        1.7753190557        2.5698842806
  O        14.4940487806        1.5574905422        5.1361346991
  C        13.8428502087        3.5217714702        3.5635805183
  H        13.8147647640        3.7943077829        2.4581235944
  C        12.3882996115        3.4484004237        3.8013978854
  H        11.9664392878        2.5589555196        3.4468078668
  H        12.1824560166        3.2788994761        4.8760114878
  C        11.5960643429        4.6268631697        3.3015905542
  H        11.8688606276        4.6551731044        2.2392315313
  C        11.8943074660        5.8837342400        4.0705028078
  O        12.3405303828        5.9014148942        5.4112563829
  O        11.5612081107        7.0355460545        3.6834956053
  C        10.1301867408        4.5992008195        3.4719504834
  H        10.0335701894        4.5919808059        4.5313856104
  H         9.7306382999        5.6032622407        3.2079305121
  C         9.5352340899        3.5238994698        2.6843706504
  H         9.9538614110        2.5519663787        3.0939898034
  C         9.9584769201        3.6785862045        1.1983818813
  O         9.8003949447        2.6327879385        0.5737718191
  O        10.4894923158        4.7120016412        0.7449556178
  C         8.0152697012        3.5523471701        2.8296989834
  H         7.6988509287        4.5057538340        2.3747095002
  H         7.7205062092        2.6299362467        2.1415870471
  C         7.2578939460        3.8758474822        4.1091009600
  H         7.6702340068        3.4580969329        5.0677584077
  C         7.3722044127        5.4118418942        4.2020159396
  O         7.0096075888        5.9021508748        3.0779985939
  O         7.7060299729        5.8821825948        5.3441087293
  C         5.7320232707        3.7560757649        4.0287818634
  H         5.4138070029        3.9486993078        3.0021971541
  H         5.2740091986        4.4474665484        4.7451698079
  C         5.2763746852        2.3125949154        4.3256776544
  H         6.0275399406        1.6440535994        3.9318620970
  C         5.4214220732        1.6358288406        5.8010225298
  O         5.9766957076        2.6026830792        6.5552419920
  O         5.0961006535        0.4271710290        6.0516656197
  C         4.0025077210        1.6590202075        3.7924642948
  H         3.9953686804        1.5632562121        2.6929580118
  H         4.0062846260        0.5115689042        4.0549434977
  C         2.7825368810        2.5461092200        4.2511565767
  H         3.1418058464        3.5749640464        4.1736934029
  C         1.6150076512        2.7603151725        3.1446787703
  O         1.9637145739        3.4151111001        2.0751509877
  O         0.3877542245        2.6488667228        3.5947171911
  C         2.2734904203        2.6532131286        5.8082956824
  H         2.4362367461        1.6656603892        6.3223722598
  H         2.7816738981        3.6241072967        6.1169947733
  H         1.2526586096        2.8865997229        5.6574110633
 Cu        19.9112172973        4.2287576896        6.9769570738
 Pb        13.3606724369        4.0114941664        6.3943683121
  O        20.8483056309        7.0754856336       10.5647704316
  H        20.7948290060        6.1074926798       10.1938523224
  H        20.7241631190        7.0804798606       11.5423155584
  O        18.6804642767        4.6842171191        9.0258769447
  H        19.6567181488        4.5338290609        9.1741886726
  H        18.6319030780        5.6848820287        8.8720607202
  O        14.9912738035        1.5683831133        7.6312868626
  H        14.8343335720        1.7396004685        8.5430955864
  H        14.7475391045        0.5165242729        7.4187083919
  O        12.1664247126        5.9216290567        8.2601817157
  H        12.5377829484        5.8311358236        9.1690162047
  H        12.0323603651        6.9276293059        8.0920068316
  O        19.5813450864        5.9081758793        7.0582147113
  H        19.9718699625        6.5408034415        7.8320270118
  H        19.6198423391        6.8282536247        6.5052095368
  O        21.1136172077        2.5963983362        6.7340582023
  H        22.0744338344        2.6963031840        6.4721451264
  H        21.0461349176        1.6387342082        7.1269939676
  O        18.1299216226        0.4099352190        4.9434400642
  H        17.9841161721       -0.6655590209        4.9155726174
  H        17.2006467081        0.4442404679        5.3616938431
  O        14.7966298805        5.9016012810        7.6775234699
  H        15.6400210462        5.8379851400        7.1214741345
  H        14.6511424545        6.9440329718        7.7662135824
  O        11.1878303400        1.5435398974        5.1467030481
  H        11.2660530672        0.5190005445        5.1703811816
  H        10.2515606912        1.6474195482        5.2505337826
  O        24.0876300524        4.8058328481        9.1046540784
  H        24.0764394883        4.6347772361        8.1760175836
  H        23.9056729964        5.7808218551        9.1002949887
  O         9.4496541426        4.5165091566        6.8708675400
  H         8.9578104694        3.8974243540        7.5093696116
  H         8.9209924200        4.4849212776        6.0257437017
  O        11.6765954608        8.0010986817        6.5132948343
  H        11.9739989640        8.8540420638        6.1369660231
  H        12.2586746637        7.0750268185        6.0008275515
  O        16.4505971211        5.8165437283        5.7522289413
  H        17.4427364052        5.6517376386        5.7464572260
  H        16.3947125657        6.9002126229        5.7494710130
  O        12.5270502860       -0.7457638373        7.6837199204
  H        11.5716492518       -0.8563301357        7.3736226619
  H        12.5503161743       -0.9630578480        8.6768158155
  O        19.3758928966        2.5522559640        9.0964342869
  H        18.8106358479        1.7082811240        9.1141368693
  H        20.2620822856        2.5802004495        9.4712280138
  O        20.4879253896        7.9816431639        5.3360766501
  H        20.1644829096        7.9837678500        4.3813216512
  H        20.6258049161        8.8984556726        5.6786167927
  O        14.1884129435        7.0378661380        3.2846841806
  H        14.7696403180        7.0041394696        2.4977216348
  H        14.0457642800        8.0065199192        3.2801312395
  O        11.7967662037        1.5716775918        8.9167452680
  H        11.7488584579        1.6068291768        9.8669219158
  H        10.8323023341        1.5640965544        8.6866269646
  O        14.1989288886        2.6207992881       10.4002575792
  H        14.3421750473        1.6576282149       10.6250746380
  H        15.0777683091        3.0359397420       10.6205194370
  O        16.2476362479        3.8040991375        9.2288586684
  H        17.0856621054        4.0753651048        8.7620509814
  H        15.6161806511        4.5457250802        9.0021105146
  O        14.3221842477        5.9154052993       10.5002710414
  H        14.2005315780        5.0745913131       10.0459337654
  H        14.5318729206        5.7001367828       11.4039631184
  O        21.4974574607        4.0077974745        9.6139134191
  H        21.8981121064        4.1144970019        8.7679377769
  H        22.2570687331        3.9243033195       10.2575733733
     166
 i =      128, time =       38.400, E =     -1043.7090108940
  C        27.7585649132        5.8704149756        6.3837866303
  O        28.0422700033        7.0218508768        6.8537885484
  O        28.4028022650        5.1945545699        5.5315144438
  C        26.3194696335        5.0743027793        6.6434882491
  H        26.4273739065        4.0468665262        6.2213964983
  H        26.1738135167        5.0628466972        7.7384704992
  C        25.2728305017        5.8786240066        5.8853147739
  H        24.2502373216        5.7166869563        5.9810131012
  H        25.3170679092        6.9834324845        6.2533834116
  C        25.3900880399        5.7876200694        4.2381992941
  H        26.4382083066        5.6283409205        3.9056008875
  C        25.0743247691        7.0126201519        3.2624887006
  O        24.6185541086        8.1035068672        3.5638359621
  O        25.4241413060        5.8193310786        1.8951540898
  C        24.3283845402        4.6204167321        3.8128125838
  H        24.2831917553        4.5820443652        2.7470271317
  H        24.7857287059        3.7878968690        4.3354782147
  C        22.8472201274        4.7500279968        4.3302288355
  H        22.3524961027        5.7924524768        4.1328653293
  C        22.7164879407        4.5111679245        5.8079732980
  O        21.8795904054        4.9087119886        6.6630444000
  O        23.3807399839        3.4809526419        6.2433773985
  C        21.8815614427        3.9480186783        3.4397817435
  H        22.3215273482        3.9175979687        2.4452842555
  H        21.7091767487        2.7295973878        3.6769878624
  C        20.5522501835        4.7268990050        3.2581373461
  H        20.3905920184        5.2253340163        4.2155180934
  C        20.8209901936        5.8790935985        2.3129166435
  O        21.3599075789        5.7959770314        1.1421528321
  O        20.3776633675        7.0109742927        2.7909406931
  C        19.0903297335        4.5548113701        2.6987706714
  H        18.9889222429        4.3980478338        1.6126699050
  H        18.7220948945        5.6745362240        2.8542022889
  C        18.5303050733        3.3532206120        3.4697371859
  H        19.1536121311        2.5660979175        3.1663516267
  C        18.5457059148        3.4722551699        4.9646910254
  O        18.3192098219        4.6012912344        5.2962328479
  O        18.6042821571        2.5373294659        5.7036454515
  C        17.0887102662        3.1109026325        3.2539666726
  H        16.9011580185        2.6236141599        2.3426143273
  H        16.6403363279        2.5600492838        4.1349905076
  C        16.2090393480        4.4006474923        3.1818514320
  H        16.8747642878        5.2158491697        3.3878724981
  C        15.9475929122        4.6918640820        1.6475665056
  O        16.3498626407        5.8611772071        1.5495856144
  O        15.3209119794        4.0375219235        0.6906026046
  C        14.8487610713        4.5566761913        4.0533484266
  H        15.1949936234        4.5682972856        5.1651045365
  H        14.5056541591        5.5896194504        3.8507293491
  C        14.2170723272        1.8166682944        3.8775056111
  O        14.3387185763        1.7676884965        2.5647162068
  O        14.4950644707        1.5513100191        5.1361068219
  C        13.8440446697        3.5277528516        3.5657988114
  H        13.8123905315        3.8093391712        2.4554269800
  C        12.3862838325        3.4466448637        3.8021063352
  H        11.9666808481        2.5589393978        3.4471675259
  H        12.1849601762        3.2755376037        4.8773000653
  C        11.5968535436        4.6282870424        3.3017675820
  H        11.8727808200        4.6613247933        2.2349500023
  C        11.8935247358        5.8784771564        4.0709173407
  O        12.3450522757        5.8986376434        5.4089311858
  O        11.5590390848        7.0343670255        3.6798026657
  C        10.1320857015        4.5996397334        3.4757232433
  H        10.0354033814        4.5924628451        4.5334101286
  H         9.7246138038        5.6094781421        3.2127761119
  C         9.5346768140        3.5248174911        2.6821239491
  H         9.9473958068        2.5551853957        3.0887808716
  C         9.9583450732        3.6818488105        1.1988494897
  O         9.7994736066        2.6356974569        0.5734744681
  O        10.4909719016        4.7154338420        0.7459936756
  C         8.0154560142        3.5539422445        2.8287124839
  H         7.6991296090        4.5073183793        2.3840859134
  H         7.7095783847        2.6328097724        2.1384963057
  C         7.2580247641        3.8772909055        4.1081434967
  H         7.6676610410        3.4590456470        5.0639339170
  C         7.3695222226        5.4123172469        4.1999765006
  O         7.0085111847        5.9022780195        3.0743168415
  O         7.7061910770        5.8806766553        5.3455946642
  C         5.7315203242        3.7553340577        4.0296856219
  H         5.4069085221        3.9521620188        3.0064483720
  H         5.2757082556        4.4384137703        4.7444235087
  C         5.2755122152        2.3118717381        4.3273621283
  H         6.0301823154        1.6430765185        3.9278588816
  C         5.4214023672        1.6326832888        5.7996870858
  O         5.9762224947        2.6049378034        6.5556523424
  O         5.0971779505        0.4263942720        6.0518832055
  C         4.0017494039        1.6583573357        3.7928558934
  H         4.0002538084        1.5605921169        2.6973627502
  H         3.9958470874        0.5086988761        4.0518753545
  C         2.7840699598        2.5504312313        4.2495014990
  H         3.1387567596        3.5753051392        4.1699783427
  C         1.6150081997        2.7587909987        3.1430933496
  O         1.9653575373        3.4154366049        2.0727763237
  O         0.3861061753        2.6462112071        3.5969253637
  C         2.2748566320        2.6580020811        5.8062588982
  H         2.4427286249        1.6594898731        6.3205864854
  H         2.7633297617        3.6278836839        6.1096331500
  H         1.2467355139        2.8795105776        5.6519340113
 Cu        19.9112815344        4.2274602684        6.9781223620
 Pb        13.3603759787        4.0119327535        6.3945314943
  O        20.8479249402        7.0706184037       10.5627999307
  H        20.7951117643        6.0975177524       10.1904636590
  H        20.7270661059        7.0747496905       11.5443185645
  O        18.6765606859        4.6792804642        9.0289498986
  H        19.6449793898        4.5349657830        9.1689377668
  H        18.6281143946        5.6858838100        8.8887826792
  O        14.9930572673        1.5762282211        7.6331848516
  H        14.8352722146        1.7484142583        8.5400713743
  H        14.7433454974        0.5195116939        7.4051055709
  O        12.1687184966        5.9121235136        8.2635881512
  H        12.5305760806        5.8234048036        9.1717844112
  H        12.0294180582        6.9249349509        8.0933179190
  O        19.5783347942        5.9068536965        7.0583589513
  H        19.9690973548        6.5294033615        7.8351768814
  H        19.6200689883        6.8255544137        6.5038904960
  O        21.1137705384        2.5982717899        6.7322121399
  H        22.0761186202        2.7020521282        6.4768542381
  H        21.0435807949        1.6419073921        7.1154132650
  O        18.1274954346        0.4078781422        4.9398087357
  H        17.9764628514       -0.6774168831        4.9248591621
  H        17.2026756548        0.4433312682        5.3774732525
  O        14.7953456019        5.8995724136        7.6761232436
  H        15.6386162618        5.8343802766        7.1171899199
  H        14.6538547279        6.9474550331        7.7722119714
  O        11.1866767805        1.5459235611        5.1499141565
  H        11.2652860099        0.5127083814        5.1658815389
  H        10.2505685101        1.6532727516        5.2388163807
  O        24.0891415997        4.8012664218        9.1065711932
  H        24.0744615846        4.6303978680        8.1873716969
  H        23.8950113690        5.7733063351        9.1027941354
  O         9.4496029246        4.5150132584        6.8709267379
  H         8.9484355320        3.9013171029        7.5138377630
  H         8.9125595543        4.4972294262        6.0271462179
  O        11.6757333809        8.0034694386        6.5155468307
  H        11.9863990357        8.8530241335        6.1587173336
  H        12.2501264175        7.0669359661        5.9968050108
  O        16.4514550495        5.8125837598        5.7509328179
  H        17.4496399094        5.6467783957        5.7500348688
  H        16.3893590354        6.8969591463        5.7604618860
  O        12.5291865250       -0.7449127221        7.6859976490
  H        11.5680560218       -0.8566513844        7.3758624863
  H        12.5571317764       -0.9673146848        8.6718622613
  O        19.3743615894        2.5559346209        9.0967434044
  H        18.8266096569        1.7086598710        9.1030153987
  H        20.2641743057        2.5912065483        9.4668213105
  O        20.4849486678        7.9857095173        5.3382620867
  H        20.1481916763        7.9893231534        4.3840544244
  H        20.6368227331        8.9006942382        5.6730469727
  O        14.1907005335        7.0406209773        3.2819682135
  H        14.7795364370        7.0045874261        2.4968359674
  H        14.0577059162        8.0062565684        3.2828923843
  O        11.7919914232        1.5694389046        8.9168482559
  H        11.7385767834        1.6024918103        9.8691194438
  H        10.8256454888        1.5681346281        8.6916955066
  O        14.2016534149        2.6258809528       10.4068499183
  H        14.3280544245        1.6587406293       10.6213670998
  H        15.0873765806        3.0361694064       10.6292209311
  O        16.2466871393        3.8032242911        9.2276684912
  H        17.0946257637        4.0803749793        8.7744875548
  H        15.6125473178        4.5412066117        8.9977393866
  O        14.3220699144        5.9203793210       10.5033935712
  H        14.1873927893        5.0757905761       10.0503933275
  H        14.5313174274        5.7024405968       11.4038197677
  O        21.4963412633        4.0079844878        9.6160783226
  H        21.8956830421        4.1122364074        8.7671330733
  H        22.2630883913        3.9387516997       10.2611087606
     166
 i =      129, time =       38.700, E =     -1043.7186738390
  C        27.7573167753        5.8687454929        6.3827386208
  O        28.0415608507        7.0206716159        6.8510542919
  O        28.4071155039        5.1945132950        5.5333080542
  C        26.3221535397        5.0721383275        6.6427448628
  H        26.4234335824        4.0433900513        6.2308394339
  H        26.1659792256        5.0600194243        7.7342161199
  C        25.2743241625        5.8802574843        5.8880034812
  H        24.2580704144        5.7140077085        5.9802709349
  H        25.3191079464        6.9878589716        6.2547644201
  C        25.3923007292        5.7869485653        4.2398126242
  H        26.4400695753        5.6386168194        3.9091933276
  C        25.0740858592        7.0139492690        3.2644264455
  O        24.6211753461        8.1060892479        3.5596749948
  O        25.4224533001        5.8205739284        1.8983209532
  C        24.3292508001        4.6231502890        3.8142290124
  H        24.2844525507        4.5888827730        2.7406661977
  H        24.7852016994        3.7783885259        4.3342798842
  C        22.8504303760        4.7489633295        4.3321179917
  H        22.3582307493        5.7963788883        4.1306768550
  C        22.7185822099        4.5139692273        5.8021858001
  O        21.8812997298        4.9060917320        6.6656417958
  O        23.3835920628        3.4836894339        6.2438432467
  C        21.8827224610        3.9410638935        3.4418175609
  H        22.3294923561        3.9092282420        2.4562169919
  H        21.7078933881        2.7229230560        3.6724482681
  C        20.5535507309        4.7239101231        3.2568119953
  H        20.3918453509        5.2206077254        4.2125687069
  C        20.8208029745        5.8798624720        2.3136347171
  O        21.3604254920        5.7948340050        1.1431452170
  O        20.3768111747        7.0129658012        2.7896576921
  C        19.0877916731        4.5568469538        2.6991302407
  H        18.9838430365        4.3983615986        1.6169002244
  H        18.7254288865        5.6784506178        2.8523324986
  C        18.5287255544        3.3539329715        3.4663558124
  H        19.1546503311        2.5703282464        3.1604170125
  C        18.5440142754        3.4719777918        4.9555228415
  O        18.3148532066        4.5985586502        5.2999058168
  O        18.6027293975        2.5409729890        5.7057134607
  C        17.0862049720        3.1103336371        3.2540474886
  H        16.8955771898        2.6181690925        2.3344146894
  H        16.6368043246        2.5674953730        4.1334443357
  C        16.2082067746        4.4019506108        3.1815148719
  H        16.8783961616        5.2259853210        3.3965930592
  C        15.9489966894        4.6945028018        1.6442343107
  O        16.3506686549        5.8611210278        1.5474293478
  O        15.3217249853        4.0353036772        0.6877608706
  C        14.8490412344        4.5581907373        4.0531491159
  H        15.1982996955        4.5655523616        5.1742046371
  H        14.5072342241        5.5874923307        3.8522543568
  C        14.2198301165        1.8158853844        3.8743455246
  O        14.3408497517        1.7586631820        2.5596633402
  O        14.4960923158        1.5453410646        5.1353689601
  C        13.8442397121        3.5327417737        3.5677302156
  H        13.8085202388        3.8235194536        2.4532827776
  C        12.3845100177        3.4452184276        3.8030608208
  H        11.9662449397        2.5578743864        3.4471376247
  H        12.1858774778        3.2711123731        4.8784865773
  C        11.5977404569        4.6294879773        3.3018406914
  H        11.8768833398        4.6682001511        2.2299389637
  C        11.8933261699        5.8730079954        4.0707694192
  O        12.3496626289        5.8964007935        5.4067280315
  O        11.5574942001        7.0333501025        3.6755674937
  C        10.1336844827        4.6009051887        3.4791575395
  H        10.0360627127        4.5933836152        4.5364861174
  H         9.7187738736        5.6157629461        3.2166739839
  C         9.5330815819        3.5256933244        2.6798923154
  H         9.9417206144        2.5590451020        3.0824069791
  C         9.9586644818        3.6849248520        1.1980674944
  O         9.7986483748        2.6387043867        0.5734447709
  O        10.4915866031        4.7186872513        0.7471043128
  C         8.0157719989        3.5546412879        2.8276864183
  H         7.6981347053        4.5091965129        2.3923073662
  H         7.6985947810        2.6385991315        2.1348456596
  C         7.2587873706        3.8792734257        4.1073562780
  H         7.6632809795        3.4590939529        5.0600989068
  C         7.3673787772        5.4124040273        4.1976058865
  O         7.0076527515        5.9026675786        3.0702674431
  O         7.7070708236        5.8784126159        5.3471427324
  C         5.7308955074        3.7550159546        4.0302813230
  H         5.4001824781        3.9566122881        3.0094125380
  H         5.2787003547        4.4297366831        4.7448210398
  C         5.2742740455        2.3109689920        4.3291548560
  H         6.0346885151        1.6407074869        3.9229442957
  C         5.4212591264        1.6307477366        5.7988878631
  O         5.9751508041        2.6068120236        6.5557789155
  O         5.0983156959        0.4264400862        6.0528084494
  C         4.0004440293        1.6574048254        3.7935042367
  H         4.0056130338        1.5586349741        2.7022609785
  H         3.9878228707        0.5042426545        4.0469116046
  C         2.7855391407        2.5542217545        4.2479567526
  H         3.1340074350        3.5762396478        4.1666596440
  C         1.6148063141        2.7570882795        3.1419759964
  O         1.9670659002        3.4160048627        2.0704331778
  O         0.3854521569        2.6433430807        3.5987011659
  C         2.2766225474        2.6626366010        5.8048554946
  H         2.4479718598        1.6553009466        6.3192657820
  H         2.7465283033        3.6308389261        6.1047310400
  H         1.2397617526        2.8739005756        5.6455642043
 Cu        19.9112089809        4.2261913255        6.9791544599
 Pb        13.3600933739        4.0123230117        6.3948159896
  O        20.8480473225        7.0654198768       10.5605872188
  H        20.7953661417        6.0881857683       10.1879013189
  H        20.7331746035        7.0679436010       11.5480664036
  O        18.6733373428        4.6742210053        9.0310709294
  H        19.6335084339        4.5377347301        9.1632315544
  H        18.6253070588        5.6859559810        8.9021188268
  O        14.9948149738        1.5842400373        7.6346599674
  H        14.8361226967        1.7591192491        8.5372603206
  H        14.7416162538        0.5232133119        7.3918894028
  O        12.1712339724        5.9018288851        8.2670283884
  H        12.5251373966        5.8135595872        9.1754379548
  H        12.0275649491        6.9229819218        8.0986714150
  O        19.5753515587        5.9056283776        7.0585299643
  H        19.9651366065        6.5168080663        7.8382748389
  H        19.6241568349        6.8230485541        6.5029443130
  O        21.1145304022        2.6003213039        6.7307635136
  H        22.0782239040        2.7078787059        6.4812672578
  H        21.0412150999        1.6471123056        7.1041027918
  O        18.1247201253        0.4060932669        4.9365133537
  H        17.9691421607       -0.6886420933        4.9343201902
  H        17.2059951056        0.4417849864        5.3933327217
  O        14.7944373083        5.8974012325        7.6749425425
  H        15.6360452611        5.8313914386        7.1124700596
  H        14.6562594745        6.9496034257        7.7794976653
  O        11.1850379865        1.5482486497        5.1531718121
  H        11.2650713459        0.5048134127        5.1618226942
  H        10.2474867722        1.6580528199        5.2281465496
  O        24.0907773276        4.7969706171        9.1085050584
  H        24.0694377202        4.6239254497        8.1936713611
  H        23.8858741344        5.7675104056        9.1079438260
  O         9.4495579115        4.5142222420        6.8711637384
  H         8.9422504167        3.9086438216        7.5167455048
  H         8.9053340663        4.5111319392        6.0294992271
  O        11.6757127388        8.0058877117        6.5177691278
  H        11.9979095888        8.8541997484        6.1814593846
  H        12.2414454111        7.0595871219        5.9970139451
  O        16.4527968095        5.8085605764        5.7498049029
  H        17.4521707245        5.6433290167        5.7544984654
  H        16.3844764140        6.8950580719        5.7740250430
  O        12.5318880681       -0.7446161084        7.6880013809
  H        11.5649832095       -0.8569143727        7.3754519223
  H        12.5635798828       -0.9700748270        8.6659087475
  O        19.3727721047        2.5591899063        9.0973878954
  H        18.8423038660        1.7084282340        9.0919213115
  H        20.2689929472        2.5986295282        9.4633621398
  O        20.4822244157        7.9899826085        5.3404822012
  H        20.1319435881        7.9955046062        4.3872323300
  H        20.6481035108        8.9031550579        5.6679781415
  O        14.1932974271        7.0436801804        3.2791295525
  H        14.7928283375        7.0068656376        2.4928377324
  H        14.0696228519        8.0058384407        3.2887741500
  O        11.7875218644        1.5670131260        8.9162735370
  H        11.7294900787        1.6003275817        9.8709834685
  H        10.8236910768        1.5712883254        8.6945690387
  O        14.2043223292        2.6311142733       10.4130033602
  H        14.3143958272        1.6608836555       10.6185806799
  H        15.0998330701        3.0337422580       10.6376285248
  O        16.2456614186        3.8024226322        9.2267027334
  H        17.1027562070        4.0828850851        8.7892535489
  H        15.6114332170        4.5365998193        8.9959369065
  O        14.3219009143        5.9251256069       10.5072279088
  H        14.1745375011        5.0734649903       10.0540239759
  H        14.5312556564        5.7029778213       11.4058433848
  O        21.4951083961        4.0086295876        9.6183310736
  H        21.8950269966        4.1093528397        8.7634473828
  H        22.2668065756        3.9545681718       10.2612821203
     166
 i =      130, time =       39.000, E =     -1043.7307537879
  C        27.7553579977        5.8669243913        6.3816860957
  O        28.0414175718        7.0190017622        6.8482944819
  O        28.4107109231        5.1948528287        5.5351750138
  C        26.3250258019        5.0702128771        6.6427633634
  H        26.4189435231        4.0422157186        6.2395090248
  H        26.1571763241        5.0543654083        7.7334952114
  C        25.2761748208        5.8814334939        5.8902461295
  H        24.2626074843        5.7118373432        5.9808966565
  H        25.3205481963        6.9922267359        6.2546503014
  C        25.3940465722        5.7863575744        4.2412489276
  H        26.4427329593        5.6484576418        3.9144605514
  C        25.0741751557        7.0154216719        3.2660904764
  O        24.6232802237        8.1078230954        3.5555985644
  O        25.4208317979        5.8222418671        1.9014720747
  C        24.3300364533        4.6257920007        3.8162006102
  H        24.2848402751        4.5952823265        2.7348787283
  H        24.7834196535        3.7692239594        4.3314195609
  C        22.8534333157        4.7481789025        4.3345514451
  H        22.3676539367        5.8021711569        4.1308544351
  C        22.7197736569        4.5169211131        5.7966906674
  O        21.8833917087        4.9037837249        6.6681279252
  O        23.3863754853        3.4860731519        6.2441833087
  C        21.8836092109        3.9332149652        3.4433680213
  H        22.3366599434        3.9020863577        2.4672632517
  H        21.7072316737        2.7147686688        3.6671150186
  C        20.5557292349        4.7211131230        3.2556669771
  H        20.3899839191        5.2175067815        4.2088306294
  C        20.8207217008        5.8811531344        2.3135277383
  O        21.3609492891        5.7937069959        1.1440185598
  O        20.3761283522        7.0149235053        2.7884225057
  C        19.0850520579        4.5590441038        2.6995335352
  H        18.9774257970        4.3983534506        1.6192615961
  H        18.7294989325        5.6801609143        2.8516194031
  C        18.5270221423        3.3556387761        3.4636048286
  H        19.1570564945        2.5744593159        3.1546268652
  C        18.5429632448        3.4719359058        4.9460597839
  O        18.3102359036        4.5966817548        5.3033464855
  O        18.6016987722        2.5446754157        5.7075367612
  C        17.0834751613        3.1104336357        3.2538865690
  H        16.8893671392        2.6149216839        2.3266596196
  H        16.6345786956        2.5775409963        4.1313449690
  C        16.2070718158        4.4037602492        3.1808368005
  H        16.8814940776        5.2366737226        3.4043441098
  C        15.9512911274        4.6968146967        1.6406754886
  O        16.3510109287        5.8606815608        1.5446584902
  O        15.3225132501        4.0331231033        0.6854114858
  C        14.8499754526        4.5603754177        4.0530111594
  H        15.2000752112        4.5658880301        5.1813634422
  H        14.5068353671        5.5846297582        3.8536012349
  C        14.2225372928        1.8157497702        3.8713675014
  O        14.3439199247        1.7487618807        2.5551481789
  O        14.4967542938        1.5401798673        5.1343184525
  C        13.8443236306        3.5368552693        3.5689109155
  H        13.8035465890        3.8366335160        2.4513829134
  C        12.3830864566        3.4440446836        3.8046236554
  H        11.9610959866        2.5553182229        3.4469141880
  H        12.1855518576        3.2668595832        4.8798278102
  C        11.5985659817        4.6313012629        3.3021467452
  H        11.8772793963        4.6771058102        2.2258684718
  C        11.8935158232        5.8682607601        4.0712349304
  O        12.3542391298        5.8937432466        5.4045070446
  O        11.5553739683        7.0322740638        3.6708781384
  C        10.1349783093        4.6024259770        3.4824177007
  H        10.0343840407        4.5923704297        4.5430588448
  H         9.7159116311        5.6200009948        3.2205687540
  C         9.5316819808        3.5272656341        2.6777631225
  H         9.9367995361        2.5633049540        3.0752292511
  C         9.9602169678        3.6876503365        1.1968841759
  O         9.7976316775        2.6418669512        0.5727429005
  O        10.4923341346        4.7216167385        0.7477117849
  C         8.0155183686        3.5557548183        2.8272309848
  H         7.7008302796        4.5122156101        2.3968189088
  H         7.6891346257        2.6453728754        2.1351074408
  C         7.2590235317        3.8811433526        4.1065169494
  H         7.6591775976        3.4609192310        5.0561616349
  C         7.3656489300        5.4133316503        4.1962827869
  O         7.0071369890        5.9029264141        3.0672268081
  O         7.7084141108        5.8759404284        5.3483355148
  C         5.7302403238        3.7539314707        4.0311644214
  H         5.3945146665        3.9622922107        3.0127184199
  H         5.2818584265        4.4216713003        4.7468774884
  C         5.2727832767        2.3098521860        4.3307784582
  H         6.0398291010        1.6379451256        3.9173933166
  C         5.4206455886        1.6291605809        5.7979955177
  O         5.9741161144        2.6080205493        6.5557411559
  O         5.0991346637        0.4258612966        6.0527988752
  C         3.9985299135        1.6564687422        3.7948150028
  H         4.0085238053        1.5577926058        2.7054037079
  H         3.9782401380        0.5000222980        4.0411455625
  C         2.7875124190        2.5578135882        4.2466261655
  H         3.1284765490        3.5761936531        4.1618023292
  C         1.6147654749        2.7557886206        3.1405858662
  O         1.9690356657        3.4161930074        2.0678019278
  O         0.3852390128        2.6406312021        3.6000793195
  C         2.2778291802        2.6675452076        5.8022540898
  H         2.4539484035        1.6529082041        6.3183578581
  H         2.7293022536        3.6333739221        6.0994035281
  H         1.2332120342        2.8681977636        5.6378831602
 Cu        19.9112034193        4.2249669064        6.9801775259
 Pb        13.3598259346        4.0127587656        6.3951581033
  O        20.8482654914        7.0596321680       10.5586348866
  H        20.7934749066        6.0788007057       10.1850874642
  H        20.7398636865        7.0621202768       11.5510602921
  O        18.6699572480        4.6692145408        9.0331593775
  H        19.6206225862        4.5389559985        9.1589229639
  H        18.6236456958        5.6855235935        8.9157578215
  O        14.9967647484        1.5918094920        7.6362671017
  H        14.8382822907        1.7684993421        8.5364522451
  H        14.7386921740        0.5270417697        7.3805626190
  O        12.1733544011        5.8913211111        8.2707006762
  H        12.5188392544        5.8033083525        9.1788842304
  H        12.0270772861        6.9246000313        8.1050696081
  O        19.5720234386        5.9053989597        7.0589409966
  H        19.9606500514        6.5063010582        7.8419470778
  H        19.6264391973        6.8209009620        6.5016579669
  O        21.1150492670        2.6024333634        6.7286587993
  H        22.0797112200        2.7139892287        6.4895462052
  H        21.0404811767        1.6509580383        7.0909912539
  O        18.1221130145        0.4044981703        4.9327072487
  H        17.9620007554       -0.6995923887        4.9413700134
  H        17.2062013401        0.4382291316        5.4076216419
  O        14.7935606598        5.8957627640        7.6735463062
  H        15.6343574204        5.8277898520        7.1078128670
  H        14.6593715653        6.9509972845        7.7853091855
  O        11.1832521621        1.5512229761        5.1563890798
  H        11.2632525009        0.4926493522        5.1576532794
  H        10.2419934497        1.6626424174        5.2165089972
  O        24.0926545369        4.7924563367        9.1108748467
  H        24.0636989839        4.6176279380        8.1970232784
  H        23.8760634937        5.7595880839        9.1126579776
  O         9.4501763911        4.5136045289        6.8718122662
  H         8.9381367099        3.9179648578        7.5160028791
  H         8.8958645538        4.5256449059        6.0313804384
  O        11.6754787332        8.0084616187        6.5198749972
  H        12.0089596807        8.8574705805        6.2035860681
  H        12.2344346703        7.0558824977        5.9987929746
  O        16.4534381919        5.8051326867        5.7495046757
  H        17.4524783940        5.6403434240        5.7596190867
  H        16.3787003633        6.8924700523        5.7870014174
  O        12.5348888748       -0.7452800022        7.6895766173
  H        11.5615883515       -0.8571275013        7.3764150649
  H        12.5701196524       -0.9707103843        8.6575433610
  O        19.3717888946        2.5628787112        9.0979998374
  H        18.8600742391        1.7053275523        9.0800925763
  H        20.2737498266        2.6071866712        9.4598282147
  O        20.4787666518        7.9940002116        5.3429317114
  H        20.1152991697        8.0019242924        4.3915439454
  H        20.6577276553        8.9069479097        5.6622526868
  O        14.1961471183        7.0470576454        3.2766201093
  H        14.8050591652        7.0095708162        2.4877628326
  H        14.0830480921        8.0077771016        3.2947202858
  O        11.7831619935        1.5647396688        8.9161954530
  H        11.7195423414        1.5985168874        9.8748892316
  H        10.8234634184        1.5758912072        8.6957203713
  O        14.2072699138        2.6363267277       10.4190907040
  H        14.3011035430        1.6645518434       10.6125587124
  H        15.1095089435        3.0334541866       10.6461703479
  O        16.2450146322        3.8012224709        9.2256448331
  H        17.1079971719        4.0860549821        8.7999744499
  H        15.6114638926        4.5314604807        8.9958417468
  O        14.3215952850        5.9298045102       10.5110622049
  H        14.1650586935        5.0712131701       10.0580095091
  H        14.5331302758        5.7018778754       11.4093709667
  O        21.4939562082        4.0099056898        9.6208552018
  H        21.8914717694        4.1055994428        8.7569903688
  H        22.2706521879        3.9716728662       10.2592965384
     166
 i =      131, time =       39.300, E =     -1043.7436356560
  C        27.7540024837        5.8652680506        6.3806304351
  O        28.0413372999        7.0174605130        6.8453261395
  O        28.4143889119        5.1953299016        5.5375199309
  C        26.3274545173        5.0685772970        6.6428648861
  H        26.4177141319        4.0414401470        6.2487662142
  H        26.1477031866        5.0467932227        7.7329844542
  C        25.2783511620        5.8825273141        5.8926475017
  H        24.2646855931        5.7087147891        5.9817515282
  H        25.3224124665        6.9972788430        6.2543030172
  C        25.3952556511        5.7857991741        4.2429107030
  H        26.4447687202        5.6573671512        3.9202638620
  C        25.0747186381        7.0170407708        3.2678074473
  O        24.6249518321        8.1090400046        3.5508218364
  O        25.4193947351        5.8242544815        1.9046445873
  C        24.3303766020        4.6281982948        3.8180621765
  H        24.2863536062        4.6011346944        2.7316809300
  H        24.7821524705        3.7598822057        4.3288485747
  C        22.8568045447        4.7474408624        4.3365767156
  H        22.3785896515        5.8045311978        4.1319980045
  C        22.7208181033        4.5195483802        5.7910970201
  O        21.8864212282        4.9021338599        6.6702058709
  O        23.3897918628        3.4880425351        6.2444654222
  C        21.8843769272        3.9255725458        3.4441312453
  H        22.3434640460        3.8942782654        2.4790243116
  H        21.7060925483        2.7102679699        3.6607426216
  C        20.5577749819        4.7182471612        3.2549803414
  H        20.3891002176        5.2143266155        4.2052512878
  C        20.8208187107        5.8814674155        2.3138368691
  O        21.3617428775        5.7928683905        1.1455472487
  O        20.3752781448        7.0168576375        2.7876485174
  C        19.0826588912        4.5612230152        2.6992633497
  H        18.9694942942        4.3944956100        1.6188247419
  H        18.7336467321        5.6808389143        2.8529472852
  C        18.5252327256        3.3579477396        3.4606302477
  H        19.1611940321        2.5776756509        3.1456158317
  C        18.5420665361        3.4722261335        4.9362234733
  O        18.3057729375        4.5950814951        5.3068705047
  O        18.6000222510        2.5484984902        5.7097609144
  C        17.0800921093        3.1100764398        3.2525317544
  H        16.8852848380        2.6129338760        2.3176556758
  H        16.6344043960        2.5854234030        4.1296183923
  C        16.2067124330        4.4046915508        3.1798841813
  H        16.8845048449        5.2463878863        3.4110015591
  C        15.9532737833        4.6988049249        1.6371610431
  O        16.3512770918        5.8599466727        1.5415499153
  O        15.3228242473        4.0311274620        0.6829946331
  C        14.8506170953        4.5624026629        4.0522634368
  H        15.1990026984        4.5627744785        5.1852103418
  H        14.5070449618        5.5804985500        3.8536655058
  C        14.2252517778        1.8154305414        3.8685769095
  O        14.3468970977        1.7389836553        2.5506821805
  O        14.4969893967        1.5357760981        5.1321998596
  C        13.8452192137        3.5409575187        3.5693531777
  H        13.7988470216        3.8461572164        2.4537700479
  C        12.3827483070        3.4431068527        3.8073260970
  H        11.9537698490        2.5539428240        3.4457747091
  H        12.1835740122        3.2636389053        4.8794907255
  C        11.5989797577        4.6328909466        3.3025100572
  H        11.8764810095        4.6839491983        2.2238342156
  C        11.8935853642        5.8642332993        4.0716486755
  O        12.3585013255        5.8903420747        5.4020638310
  O        11.5543884866        7.0313701082        3.6661521714
  C        10.1357779984        4.6047706914        3.4856638235
  H        10.0325720217        4.5916367940        4.5522709790
  H         9.7131832812        5.6234286933        3.2236824899
  C         9.5304776994        3.5285284345        2.6757930028
  H         9.9299007290        2.5696397100        3.0692051794
  C         9.9622255241        3.6901224341        1.1959678657
  O         9.7968479383        2.6447114034        0.5720758762
  O        10.4924684114        4.7240133408        0.7481911802
  C         8.0157870186        3.5575242543        2.8270235462
  H         7.7055894961        4.5149505230        2.4006877964
  H         7.6794478417        2.6535533535        2.1343362619
  C         7.2592887841        3.8822951829        4.1061676618
  H         7.6567499646        3.4643022434        5.0513255015
  C         7.3643398946        5.4144861164        4.1945717160
  O         7.0064065290        5.9035325263        3.0645434723
  O         7.7091202204        5.8736166619        5.3492187578
  C         5.7293744630        3.7523210683        4.0319293826
  H         5.3899090826        3.9682805002        3.0166695899
  H         5.2842840867        4.4160431372        4.7488132607
  C         5.2714354531        2.3095365455        4.3320451282
  H         6.0439786393        1.6343306407        3.9151580481
  C         5.4198025973        1.6274360593        5.7970712780
  O         5.9730258637        2.6094278168        6.5556064837
  O         5.1005824103        0.4255827054        6.0531319071
  C         3.9969523161        1.6552528167        3.7952723377
  H         4.0106933417        1.5587567070        2.7077353289
  H         3.9688412029        0.4959705790        4.0374493128
  C         2.7898084091        2.5615575575        4.2450093730
  H         3.1218068850        3.5784354639        4.1589712370
  C         1.6148670701        2.7546044045        3.1392592315
  O         1.9714766691        3.4175894174        2.0649076415
  O         0.3845148515        2.6381365564        3.6014042707
  C         2.2791547038        2.6726736127        5.7995612808
  H         2.4600501340        1.6520489833        6.3134453325
  H         2.7113741494        3.6338084990        6.0940953828
  H         1.2270981461        2.8640444078        5.6288020142
 Cu        19.9109731030        4.2238127042        6.9812636262
 Pb        13.3596560928        4.0131336193        6.3954994358
  O        20.8487286252        7.0538754191       10.5574107837
  H        20.7909857781        6.0709716163       10.1832385571
  H        20.7480256820        7.0540580482       11.5505005073
  O        18.6666192620        4.6642967324        9.0356346466
  H        19.6081564864        4.5407788278        9.1546800836
  H        18.6198961431        5.6848571800        8.9284563816
  O        14.9984953055        1.5996357265        7.6375145085
  H        14.8390982605        1.7750886849        8.5369446592
  H        14.7356618230        0.5300173624        7.3706318500
  O        12.1751540533        5.8810227894        8.2739294166
  H        12.5106502509        5.7938921700        9.1836875570
  H        12.0271909265        6.9253765645        8.1125486765
  O        19.5689178776        5.9052682014        7.0591331018
  H        19.9544308696        6.4946338675        7.8431342194
  H        19.6302864678        6.8185406844        6.4985023535
  O        21.1157562895        2.6043515238        6.7260416259
  H        22.0841104646        2.7188985243        6.4947892672
  H        21.0416347955        1.6548814916        7.0757898758
  O        18.1197735188        0.4031235248        4.9294080144
  H        17.9581239214       -0.7127944520        4.9471663606
  H        17.2107637707        0.4341040169        5.4196498301
  O        14.7928587157        5.8942167908        7.6717707499
  H        15.6338890161        5.8211777642        7.1044798848
  H        14.6633449052        6.9526362010        7.7908247982
  O        11.1812505584        1.5551866287        5.1597538912
  H        11.2615286568        0.4806635843        5.1549785325
  H        10.2362895712        1.6667411983        5.2021850587
  O        24.0943193132        4.7876123324        9.1133372694
  H        24.0617023969        4.6107316881        8.1993478060
  H        23.8677252914        5.7516720007        9.1160122707
  O         9.4501631621        4.5124399603        6.8730169856
  H         8.9360689983        3.9295561990        7.5127270031
  H         8.8858648819        4.5414689467        6.0318998125
  O        11.6754505130        8.0106785430        6.5221251734
  H        12.0216455411        8.8629450706        6.2264946029
  H        12.2243469959        7.0532080893        6.0008846044
  O        16.4544363563        5.8015329031        5.7491293391
  H        17.4527989369        5.6371270662        5.7630531373
  H        16.3732937618        6.8910473190        5.7991958449
  O        12.5382101000       -0.7462269416        7.6914203142
  H        11.5589859744       -0.8561775767        7.3777554296
  H        12.5762420568       -0.9689073469        8.6519863130
  O        19.3704121699        2.5671983325        9.0984711288
  H        18.8794926672        1.7010737416        9.0717803905
  H        20.2814644863        2.6156993597        9.4592222206
  O        20.4751580303        7.9983364375        5.3450448777
  H        20.1007941175        8.0091100377        4.3994401579
  H        20.6653078540        8.9123239356        5.6554147272
  O        14.1981490314        7.0495766288        3.2738484312
  H        14.8171283840        7.0130318217        2.4821314788
  H        14.0987550252        8.0125639412        3.3001174692
  O        11.7788442015        1.5622710747        8.9161578041
  H        11.7088916947        1.5990842668        9.8815113252
  H        10.8249721158        1.5812488464        8.6974680630
  O        14.2100655924        2.6415137134       10.4248923915
  H        14.2896400604        1.6674434675       10.6081540886
  H        15.1195154236        3.0333534677       10.6538388479
  O        16.2442334633        3.8004341291        9.2250148364
  H        17.1138783029        4.0909888982        8.8105347404
  H        15.6128516116        4.5257406920        8.9922871925
  O        14.3212909402        5.9337752250       10.5142919074
  H        14.1547028653        5.0675095438       10.0624521907
  H        14.5342018867        5.7019204393       11.4154356946
  O        21.4926960101        4.0108144456        9.6237257478
  H        21.8886252597        4.1022330900        8.7495920140
  H        22.2742851154        3.9880239829       10.2565300444
     166
 i =      132, time =       39.600, E =     -1043.7568425708
  C        27.7526063447        5.8642828430        6.3798483178
  O        28.0409527047        7.0159578127        6.8424144718
  O        28.4179304864        5.1963422169        5.5395820625
  C        26.3302381808        5.0675545257        6.6428847758
  H        26.4146671661        4.0414547954        6.2584782834
  H        26.1379307644        5.0400353145        7.7293275730
  C        25.2810834902        5.8834173927        5.8947270238
  H        24.2635175992        5.7040071491        5.9854990016
  H        25.3234681920        7.0003735795        6.2515380598
  C        25.3961956245        5.7848693881        4.2439640334
  H        26.4463387844        5.6678125855        3.9238862166
  C        25.0754047966        7.0183735492        3.2697366257
  O        24.6263985367        8.1097250702        3.5458271786
  O        25.4184742692        5.8261228203        1.9085157448
  C        24.3312955559        4.6304744457        3.8201831810
  H        24.2900119866        4.6080582509        2.7295600574
  H        24.7817528100        3.7502917481        4.3246753644
  C        22.8599617543        4.7463947153        4.3378852619
  H        22.3891652423        5.8037239369        4.1337082097
  C        22.7223263421        4.5221647387        5.7854440417
  O        21.8893299132        4.9001365719        6.6725471780
  O        23.3933408804        3.4898632448        6.2451355586
  C        21.8849523544        3.9173312878        3.4449086018
  H        22.3502667116        3.8864694351        2.4901554391
  H        21.7059645475        2.7060234029        3.6560897525
  C        20.5594416091        4.7149420236        3.2540056431
  H        20.3878694173        5.2126645976        4.2034086512
  C        20.8204302022        5.8818602782        2.3148195987
  O        21.3623711446        5.7926636849        1.1475884433
  O        20.3747112227        7.0183403897        2.7868000880
  C        19.0804127863        4.5634237663        2.6991624859
  H        18.9616794664        4.3914526022        1.6204131118
  H        18.7353681221        5.6811366945        2.8538847131
  C        18.5237300513        3.3601114800        3.4578605395
  H        19.1657810796        2.5797260790        3.1392835317
  C        18.5415366763        3.4717727864        4.9264748615
  O        18.3017878290        4.5933357746        5.3109419880
  O        18.5982863012        2.5518761859        5.7116921947
  C        17.0769192300        3.1101887312        3.2521309935
  H        16.8794058856        2.6095921236        2.3090622925
  H        16.6344356230        2.5929683288        4.1303741249
  C        16.2060046512        4.4059419082        3.1789694605
  H        16.8843265593        5.2532067339        3.4155079238
  C        15.9551144562        4.7005449733        1.6335995229
  O        16.3510703407        5.8593733594        1.5383376474
  O        15.3229602398        4.0290757657        0.6803185038
  C        14.8516801667        4.5647391865        4.0517542421
  H        15.1961394240        4.5604064809        5.1869422192
  H        14.5086091911        5.5772667026        3.8551964281
  C        14.2285009742        1.8148423306        3.8650776457
  O        14.3497172926        1.7280410860        2.5468060235
  O        14.4970473255        1.5315970322        5.1299875438
  C        13.8462710551        3.5445000246        3.5707551094
  H        13.7972926851        3.8536578877        2.4562946106
  C        12.3816899132        3.4426116225        3.8101028596
  H        11.9466202225        2.5534456605        3.4460333321
  H        12.1784446738        3.2630230582        4.8816298449
  C        11.5993926674        4.6351222217        3.3031112552
  H        11.8777727155        4.6919932701        2.2222077960
  C        11.8940201400        5.8607965063        4.0712657312
  O        12.3633076053        5.8866342421        5.3998839511
  O        11.5536791633        7.0304324826        3.6619962803
  C        10.1364354368        4.6057542035        3.4890846414
  H        10.0289972595        4.5922298347        4.5635032015
  H         9.7099364782        5.6249492114        3.2247932491
  C         9.5293096438        3.5294730986        2.6738923329
  H         9.9209098588        2.5780991189        3.0639225436
  C         9.9643025660        3.6932462991        1.1955996310
  O         9.7957996535        2.6479586594        0.5713262573
  O        10.4928092816        4.7267746464        0.7487200096
  C         8.0155046971        3.5585350269        2.8266331846
  H         7.7106382521        4.5210236032        2.4028479343
  H         7.6711205632        2.6638816416        2.1320637582
  C         7.2600069903        3.8833899930        4.1048485489
  H         7.6535127023        3.4716172709        5.0441460574
  C         7.3634435016        5.4151957815        4.1927818378
  O         7.0055592485        5.9035345073        3.0621646817
  O         7.7091560163        5.8712796633        5.3500299874
  C         5.7292877312        3.7512423508        4.0342152032
  H         5.3865444162        3.9760398862        3.0205177641
  H         5.2901477314        4.4114510856        4.7502318986
  C         5.2702211590        2.3090325004        4.3337082971
  H         6.0485115178        1.6330933471        3.9128247670
  C         5.4188631926        1.6261714219        5.7963590815
  O         5.9714109138        2.6109044318        6.5553430989
  O         5.1030061118        0.4250350591        6.0531127420
  C         3.9963554185        1.6540785244        3.7946983620
  H         4.0138209923        1.5585938298        2.7094815212
  H         3.9601138510        0.4904367469        4.0342353091
  C         2.7915715079        2.5656479481        4.2444911985
  H         3.1164989519        3.5821109183        4.1586134992
  C         1.6150889374        2.7535730838        3.1377951383
  O         1.9738906928        3.4192005974        2.0621400761
  O         0.3842871342        2.6355501958        3.6021116164
  C         2.2804848496        2.6778376568        5.7965405840
  H         2.4651890420        1.6509496399        6.3103364030
  H         2.6953760464        3.6344269513        6.0890635530
  H         1.2211548882        2.8610699286        5.6190817808
 Cu        19.9107920461        4.2225561422        6.9824661391
 Pb        13.3595559808        4.0133377260        6.3955407113
  O        20.8489392080        7.0480531231       10.5556699897
  H        20.7873421671        6.0648886867       10.1825296299
  H        20.7549908713        7.0445980507       11.5493967925
  O        18.6627437601        4.6591153063        9.0388924943
  H        19.5991464920        4.5456392229        9.1513844437
  H        18.6170022196        5.6849852262        8.9411447245
  O        15.0005261345        1.6074317115        7.6388339505
  H        14.8411877149        1.7762533720        8.5404887200
  H        14.7318671729        0.5337431876        7.3619266295
  O        12.1768345099        5.8711238400        8.2767441535
  H        12.5013807624        5.7852268331        9.1891301064
  H        12.0259776964        6.9263140795        8.1193656731
  O        19.5662097654        5.9056372961        7.0592009644
  H        19.9492254720        6.4845912245        7.8442519827
  H        19.6308370952        6.8185178527        6.4941630348
  O        21.1168813393        2.6062800285        6.7239964493
  H        22.0895969285        2.7208979021        6.5005157241
  H        21.0440684725        1.6608952502        7.0595124547
  O        18.1173356388        0.4014532280        4.9260177018
  H        17.9557832245       -0.7252148124        4.9507890564
  H        17.2162174763        0.4321277222        5.4320158095
  O        14.7921498853        5.8929847523        7.6697305691
  H        15.6298154744        5.8166242498        7.1022852050
  H        14.6675675726        6.9545181145        7.7958148586
  O        11.1790820075        1.5589263006        5.1630616380
  H        11.2641041013        0.4679675359        5.1546764879
  H        10.2285412338        1.6701885202        5.1890933695
  O        24.0962928988        4.7825499081        9.1156512975
  H        24.0570231062        4.6044018847        8.1992366527
  H        23.8595465747        5.7425258600        9.1191186256
  O         9.4505518453        4.5107582820        6.8744559848
  H         8.9351409669        3.9408417399        7.5086992642
  H         8.8740408954        4.5584826117        6.0349514595
  O        11.6753915735        8.0128385166        6.5245343064
  H        12.0334687146        8.8687043134        6.2477725118
  H        12.2136226673        7.0527446383        6.0012564995
  O        16.4554929369        5.7980388233        5.7491093074
  H        17.4518521944        5.6342677759        5.7675270749
  H        16.3670255846        6.8898268324        5.8093733786
  O        12.5410053189       -0.7476030382        7.6923226498
  H        11.5581985042       -0.8563609545        7.3818762361
  H        12.5853468555       -0.9642135304        8.6466392949
  O        19.3688466441        2.5723951797        9.0984401046
  H        18.8989577451        1.6984900995        9.0615449632
  H        20.2896572875        2.6241903456        9.4557443718
  O        20.4714252883        8.0028386500        5.3471238802
  H        20.0888301771        8.0166844757        4.4087059302
  H        20.6742966343        8.9191286967        5.6486007843
  O        14.1998396625        7.0521476669        3.2711723048
  H        14.8310055268        7.0161310715        2.4771515609
  H        14.1138561171        8.0193231630        3.3027312285
  O        11.7742809800        1.5605240981        8.9159174332
  H        11.7001889285        1.6004157200        9.8880779676
  H        10.8267739572        1.5852345403        8.6994899166
  O        14.2127531224        2.6468496390       10.4303481990
  H        14.2783119138        1.6692969855       10.6056298162
  H        15.1299821172        3.0338310522       10.6613046919
  O        16.2434673314        3.8000370057        9.2248528124
  H        17.1189816980        4.0976319464        8.8231380555
  H        15.6142538412        4.5243677694        8.9882509924
  O        14.3206640161        5.9379999769       10.5173011124
  H        14.1437724073        5.0644865291       10.0678391960
  H        14.5367437853        5.7009948818       11.4193819973
  O        21.4922836522        4.0118382755        9.6271550529
  H        21.8890366434        4.0996088039        8.7424255964
  H        22.2772131146        4.0044783845       10.2523089199
     166
 i =      133, time =       39.900, E =     -1043.7692283228
  C        27.7511570084        5.8630165012        6.3785585311
  O        28.0407410997        7.0144183823        6.8399119780
  O        28.4217118655        5.1974510184        5.5417347953
  C        26.3329287421        5.0671515348        6.6421136106
  H        26.4120548954        4.0435217127        6.2677769571
  H        26.1299543699        5.0315421010        7.7271857297
  C        25.2843335632        5.8847361856        5.8968372810
  H        24.2608261527        5.6966007954        5.9909378468
  H        25.3259118310        7.0042726479        6.2500168900
  C        25.3974152055        5.7836841864        4.2453179860
  H        26.4458314695        5.6783758009        3.9247925830
  C        25.0749169574        7.0189460665        3.2719026112
  O        24.6282300729        8.1101415732        3.5404184735
  O        25.4175239800        5.8283521364        1.9118718913
  C        24.3323282664        4.6329973856        3.8229677874
  H        24.2943231680        4.6155298558        2.7259662512
  H        24.7810696599        3.7398610333        4.3213140204
  C        22.8626070152        4.7451300034        4.3388060403
  H        22.4011404847        5.8011497540        4.1361206088
  C        22.7238127341        4.5248247822        5.7800107995
  O        21.8923095622        4.8982695718        6.6742718093
  O        23.3967416484        3.4927359672        6.2459954372
  C        21.8852001176        3.9082959162        3.4455632973
  H        22.3576371845        3.8802031206        2.5008798822
  H        21.7080260509        2.7034656078        3.6513849528
  C        20.5606440259        4.7115580808        3.2535551310
  H        20.3849878295        5.2080957463        4.2005268285
  C        20.8199347299        5.8817346457        2.3153504143
  O        21.3628160763        5.7925519236        1.1493614569
  O        20.3738941621        7.0197426699        2.7851373200
  C        19.0780269760        4.5655059500        2.6994284166
  H        18.9547378473        4.3886406244        1.6210746309
  H        18.7359191706        5.6837580431        2.8560251486
  C        18.5219025195        3.3621214796        3.4542591893
  H        19.1678038215        2.5794423812        3.1309335423
  C        18.5415462964        3.4715592348        4.9171607001
  O        18.2977998722        4.5912441134        5.3142974969
  O        18.5961220392        2.5554395936        5.7139339452
  C        17.0738178191        3.1099394629        3.2512770049
  H        16.8744669647        2.6069512939        2.3039978771
  H        16.6339101395        2.5984476371        4.1310480189
  C        16.2052875894        4.4068680558        3.1781980598
  H        16.8836856650        5.2585883113        3.4217100121
  C        15.9562668936        4.7020958840        1.6299057310
  O        16.3512311409        5.8589652150        1.5357494730
  O        15.3233840632        4.0271683569        0.6775582264
  C        14.8527126892        4.5668824237        4.0512786994
  H        15.1926707587        4.5583263182        5.1874907871
  H        14.5118840752        5.5735618599        3.8565019178
  C        14.2307186821        1.8139619776        3.8616577782
  O        14.3527484141        1.7160293583        2.5425707417
  O        14.4963030405        1.5277428411        5.1275327409
  C        13.8477299555        3.5474607887        3.5721704116
  H        13.7990206480        3.8625224251        2.4595857789
  C        12.3811553922        3.4421516963        3.8128062079
  H        11.9384190972        2.5540072435        3.4445216827
  H        12.1725133492        3.2626254850        4.8814331537
  C        11.5996794359        4.6372527893        3.3039782057
  H        11.8787999924        4.7009302405        2.2212426623
  C        11.8951195075        5.8579360696        4.0695212772
  O        12.3685606186        5.8828346262        5.3975779197
  O        11.5528757599        7.0297667981        3.6573926279
  C        10.1363547904        4.6065388890        3.4917615155
  H        10.0247720225        4.5934357990        4.5733192597
  H         9.7087451002        5.6246597511        3.2251775143
  C         9.5278475187        3.5301459029        2.6722605536
  H         9.9099857490        2.5863938233        3.0601709865
  C         9.9664250731        3.6958318037        1.1950999031
  O         9.7938589034        2.6507304659        0.5701684335
  O        10.4926944327        4.7296745956        0.7492739531
  C         8.0151776923        3.5592847186        2.8258002257
  H         7.7162070401        4.5256380199        2.4034757671
  H         7.6623910178        2.6729535777        2.1300879766
  C         7.2607074717        3.8848344794        4.1039321348
  H         7.6516016502        3.4796457146        5.0340862752
  C         7.3627770331        5.4160481678        4.1910110100
  O         7.0044055455        5.9032734945        3.0603249786
  O         7.7092687954        5.8689944487        5.3512158051
  C         5.7288219661        3.7499399570        4.0363737634
  H         5.3857271632        3.9838329441        3.0258109486
  H         5.2974346789        4.4070651565        4.7530471697
  C         5.2694221880        2.3087499640        4.3358503206
  H         6.0539370329        1.6336436023        3.9091520230
  C         5.4180946953        1.6251546145        5.7953183233
  O         5.9694972827        2.6125616780        6.5550407568
  O         5.1050344688        0.4240562405        6.0528822771
  C         3.9956126263        1.6535154293        3.7941688163
  H         4.0153287706        1.5575814588        2.7109815087
  H         3.9513584632        0.4846830184        4.0305887303
  C         2.7932535143        2.5707413094        4.2439429043
  H         3.1123196433        3.5882962648        4.1551766948
  C         1.6149174773        2.7526688240        3.1368029857
  O         1.9759448178        3.4206003852        2.0593505652
  O         0.3835286147        2.6335428862        3.6035579362
  C         2.2820313816        2.6832835409        5.7935630651
  H         2.4682288571        1.6502062145        6.3079791871
  H         2.6787219280        3.6324891282        6.0837658757
  H         1.2145005361        2.8565780750        5.6119304020
 Cu        19.9104310858        4.2214897259        6.9838384703
 Pb        13.3595335067        4.0135270863        6.3955986819
  O        20.8494529282        7.0425630126       10.5539998906
  H        20.7852636183        6.0623683516       10.1831831049
  H        20.7617414109        7.0352812746       11.5463748169
  O        18.6588482473        4.6545671507        9.0421525945
  H        19.5911095488        4.5495608318        9.1500960339
  H        18.6136537797        5.6847651785        8.9540639300
  O        15.0021307314        1.6147150960        7.6402930028
  H        14.8443972912        1.7735495800        8.5476783456
  H        14.7270307976        0.5350251832        7.3536829025
  O        12.1786133951        5.8615341521        8.2797090682
  H        12.4911942044        5.7759230304        9.1956766320
  H        12.0243802948        6.9272672067        8.1280532168
  O        19.5635032461        5.9057199106        7.0586858007
  H        19.9442789648        6.4743369862        7.8455203640
  H        19.6331352597        6.8183670888        6.4889037913
  O        21.1184208381        2.6087109800        6.7220013299
  H        22.0974883543        2.7205347187        6.5068241396
  H        21.0462997497        1.6679915175        7.0397787425
  O        18.1146995861        0.3999857568        4.9232934273
  H        17.9524691294       -0.7350301015        4.9528866974
  H        17.2230965696        0.4293309470        5.4464577138
  O        14.7917026203        5.8919445828        7.6675642463
  H        15.6261439702        5.8128748125        7.1015429779
  H        14.6696244893        6.9573370809        7.8011853805
  O        11.1768527158        1.5633207149        5.1658644612
  H        11.2659745793        0.4576088688        5.1526600076
  H        10.2199661877        1.6714432309        5.1781916058
  O        24.0979431603        4.7774483348        9.1178814597
  H        24.0531102365        4.5978079662        8.1949408181
  H        23.8526884250        5.7303062359        9.1188190646
  O         9.4515145734        4.5086578797        6.8759243229
  H         8.9353306727        3.9544283541        7.5004727656
  H         8.8590513807        4.5748928343        6.0384511500
  O        11.6747209691        8.0149322264        6.5271450787
  H        12.0447197688        8.8774496898        6.2675154559
  H        12.2019140990        7.0549003894        6.0019321760
  O        16.4562868744        5.7947900517        5.7486714445
  H        17.4491244761        5.6311461038        5.7713176484
  H        16.3618272835        6.8886544980        5.8189562236
  O        12.5433693835       -0.7492409430        7.6938601554
  H        11.5577830939       -0.8581599474        7.3863944027
  H        12.5949336951       -0.9575596299        8.6395490016
  O        19.3672214484        2.5775262057        9.0982424879
  H        18.9174390759        1.6934527195        9.0525282192
  H        20.2991265027        2.6327888277        9.4505533028
  O        20.4681273434        8.0074653568        5.3495064310
  H        20.0768769440        8.0245574587        4.4181687193
  H        20.6822632551        8.9258579090        5.6429200512
  O        14.2017668803        7.0540808116        3.2679887072
  H        14.8469012261        7.0176636697        2.4761520135
  H        14.1275300890        8.0254763973        3.3036484833
  O        11.7693692632        1.5579918495        8.9156980648
  H        11.6918739624        1.6011440542        9.8935758947
  H        10.8306519129        1.5903531480        8.7017095038
  O        14.2153322644        2.6522411382       10.4360685215
  H        14.2666156199        1.6709872215       10.6007676529
  H        15.1376264915        3.0316594301       10.6666566620
  O        16.2426986419        3.7996356989        9.2245174346
  H        17.1233463673        4.1020739733        8.8363575220
  H        15.6168370838        4.5246442543        8.9818504129
  O        14.3200069330        5.9427924318       10.5203159058
  H        14.1329764247        5.0624447591       10.0736280100
  H        14.5403792453        5.7005417767       11.4250999322
  O        21.4918450034        4.0134589513        9.6305271256
  H        21.8888606833        4.0984713009        8.7332938328
  H        22.2768190055        4.0204673410       10.2481372046
     166
 i =      134, time =       40.200, E =     -1043.7812291098
  C        27.7501110228        5.8618930421        6.3763227355
  O        28.0403383471        7.0132199901        6.8372114761
  O        28.4249122813        5.1982891729        5.5438331933
  C        26.3353894895        5.0652850881        6.6415796099
  H        26.4081873021        4.0465807272        6.2792268102
  H        26.1218416964        5.0244211364        7.7270771763
  C        25.2874098709        5.8861308810        5.8991343181
  H        24.2595015330        5.6907490074        5.9981058037
  H        25.3312307228        7.0087415251        6.2498903760
  C        25.3987450287        5.7829886350        4.2459494335
  H        26.4465418352        5.6861161313        3.9274659085
  C        25.0745474073        7.0205855347        3.2743714521
  O        24.6305771449        8.1102229428        3.5348444144
  O        25.4165633672        5.8306291497        1.9157397914
  C        24.3341239314        4.6349147081        3.8263533278
  H        24.2961520952        4.6205995393        2.7232890136
  H        24.7809890412        3.7310529733        4.3158825822
  C        22.8646766699        4.7441491054        4.3406752856
  H        22.4133407879        5.7977558903        4.1380971158
  C        22.7255066458        4.5270402138        5.7745585238
  O        21.8955072666        4.8961577608        6.6754812005
  O        23.4002751939        3.4952750771        6.2466312481
  C        21.8854625700        3.9000649185        3.4469254484
  H        22.3620227936        3.8733004629        2.5084359251
  H        21.7109657270        2.7023600027        3.6480939824
  C        20.5623216841        4.7081131743        3.2530341906
  H        20.3788181143        5.2045406701        4.1966659750
  C        20.8196582582        5.8813601403        2.3160142703
  O        21.3623827956        5.7915790311        1.1507367575
  O        20.3727762944        7.0208332455        2.7829346321
  C        19.0760956376        4.5673675930        2.7000090631
  H        18.9476299554        4.3865092037        1.6204737662
  H        18.7361734917        5.6844194495        2.8579438367
  C        18.5202344426        3.3653007875        3.4508865400
  H        19.1686743809        2.5773836392        3.1233257679
  C        18.5413227038        3.4712556035        4.9078818036
  O        18.2945247166        4.5892269358        5.3174132727
  O        18.5941286852        2.5596089018        5.7159590949
  C        17.0708200027        3.1100289219        3.2510108007
  H        16.8685051559        2.6030789832        2.3012769391
  H        16.6327542159        2.6048879371        4.1313425091
  C        16.2046089413        4.4071616524        3.1776252696
  H        16.8825041098        5.2652333745        3.4277677298
  C        15.9566743330        4.7030250736        1.6261762938
  O        16.3511754075        5.8582910827        1.5330831786
  O        15.3241946307        4.0244857865        0.6752726467
  C        14.8531687596        4.5690946960        4.0505659912
  H        15.1879248786        4.5574552437        5.1858033555
  H        14.5122220635        5.5713503416        3.8594030679
  C        14.2325459125        1.8130827453        3.8576505455
  O        14.3556510947        1.7038014713        2.5381789891
  O        14.4954028331        1.5241930026        5.1249791285
  C        13.8488183636        3.5508901600        3.5734745094
  H        13.7986479655        3.8725156725        2.4611165651
  C        12.3796487074        3.4418019411        3.8161576051
  H        11.9311087041        2.5526394300        3.4439663734
  H        12.1669557282        3.2606248580        4.8811231071
  C        11.6004574045        4.6386139993        3.3046587753
  H        11.8780184047        4.7095380353        2.2221863957
  C        11.8958861428        5.8551553954        4.0673994353
  O        12.3729346839        5.8783029405        5.3955498465
  O        11.5523021231        7.0283485959        3.6529775139
  C        10.1361949016        4.6072462084        3.4949043931
  H        10.0217489708        4.5932138273        4.5817387933
  H         9.7072150280        5.6236118668        3.2273990102
  C         9.5265432257        3.5306361621        2.6711270636
  H         9.9007796608        2.5968257523        3.0575594129
  C         9.9674273202        3.6984101461        1.1946733325
  O         9.7917559311        2.6535571077        0.5685234753
  O        10.4925227233        4.7320833836        0.7497154975
  C         8.0152733916        3.5601595353        2.8246181438
  H         7.7222828164        4.5310069531        2.4011894281
  H         7.6569515528        2.6834318161        2.1291422630
  C         7.2608871156        3.8864618802        4.1027556544
  H         7.6479437683        3.4876962664        5.0257394905
  C         7.3621148883        5.4172284016        4.1896482748
  O         7.0036452646        5.9029774780        3.0590138359
  O         7.7094559078        5.8664423383        5.3519962495
  C         5.7283885258        3.7484385555        4.0383107112
  H         5.3869600309        3.9924256818        3.0293844620
  H         5.3025397406        4.4049321571        4.7562967170
  C         5.2685015208        2.3087935717        4.3379140558
  H         6.0573831502        1.6336818509        3.9067334950
  C         5.4171360638        1.6243921846        5.7947284888
  O         5.9670993640        2.6137103254        6.5542486706
  O         5.1069448015        0.4232506466        6.0526833118
  C         3.9949958200        1.6527414063        3.7936294325
  H         4.0167200638        1.5584785408        2.7141474975
  H         3.9404179481        0.4796486302        4.0300710302
  C         2.7946838067        2.5752729829        4.2429724269
  H         3.1084212231        3.5957136839        4.1501882796
  C         1.6149274278        2.7519947040        3.1359033849
  O         1.9775255267        3.4213337222        2.0565607700
  O         0.3825102804        2.6319438977        3.6051872972
  C         2.2836960998        2.6889897007        5.7903962923
  H         2.4703884014        1.6515187542        6.3042176258
  H         2.6611938540        3.6321089462        6.0798033606
  H         1.2076853577        2.8516576623        5.6043740514
 Cu        19.9102328263        4.2204245639        6.9850324966
 Pb        13.3596781569        4.0138376232        6.3957222167
  O        20.8500853686        7.0366726855       10.5528741863
  H        20.7802831626        6.0585397486       10.1875040333
  H        20.7650029246        7.0269342622       11.5442959070
  O        18.6552675647        4.6501863444        9.0458885058
  H        19.5846693109        4.5540782334        9.1478000810
  H        18.6084903115        5.6834222756        8.9672699629
  O        15.0039387001        1.6214766544        7.6420079248
  H        14.8462959414        1.7696699766        8.5563091054
  H        14.7217741977        0.5325374419        7.3481204792
  O        12.1804073842        5.8521218001        8.2825345095
  H        12.4813713283        5.7662918758        9.2024542433
  H        12.0252280289        6.9284375415        8.1376893725
  O        19.5605349642        5.9060052036        7.0582696713
  H        19.9392213429        6.4650770968        7.8458309788
  H        19.6358667090        6.8210152266        6.4814469235
  O        21.1205241574        2.6110782199        6.7198606118
  H        22.1076156865        2.7199454079        6.5109089065
  H        21.0471311573        1.6736960338        7.0206766940
  O        18.1122754925        0.3994120774        4.9205206400
  H        17.9509623322       -0.7426489453        4.9537954711
  H        17.2276164960        0.4264925217        5.4618426526
  O        14.7914625561        5.8902776035        7.6656733889
  H        15.6252590164        5.8074803717        7.1005443092
  H        14.6723797843        6.9587630943        7.8057021463
  O        11.1744858612        1.5682767582        5.1687225432
  H        11.2673114114        0.4525860090        5.1498705268
  H        10.2106744256        1.6715707815        5.1672062582
  O        24.0998439388        4.7725961346        9.1194218247
  H        24.0456982563        4.5884612966        8.1887447300
  H        23.8450822218        5.7179594253        9.1183583727
  O         9.4523163170        4.5062017702        6.8769717683
  H         8.9378227114        3.9666856883        7.4925719277
  H         8.8446829378        4.5903908739        6.0446986963
  O        11.6744672191        8.0170595129        6.5295694262
  H        12.0571226203        8.8860512572        6.2867945478
  H        12.1905249921        7.0593330660        6.0045338882
  O        16.4571650042        5.7914849287        5.7482594068
  H        17.4463482612        5.6288084592        5.7734872005
  H        16.3567664795        6.8876807241        5.8279373015
  O        12.5465326031       -0.7522322262        7.6957925821
  H        11.5602719281       -0.8600449732        7.3919820790
  H        12.6034123560       -0.9493431574        8.6341475399
  O        19.3651455351        2.5825654484        9.0986042146
  H        18.9375121397        1.6881456783        9.0458206145
  H        20.3089144907        2.6401432129        9.4427512170
  O        20.4644118696        8.0125608650        5.3523639342
  H        20.0654005195        8.0315721490        4.4301588880
  H        20.6902178773        8.9351961760        5.6366873852
  O        14.2043025734        7.0560027974        3.2650746280
  H        14.8575213472        7.0206427338        2.4752698042
  H        14.1410724731        8.0312230005        3.3032849062
  O        11.7645265891        1.5562314333        8.9156523542
  H        11.6830124528        1.6020669244        9.8964597672
  H        10.8327312628        1.5953097474        8.7040997593
  O        14.2181897844        2.6571344868       10.4416331312
  H        14.2535090615        1.6722003719       10.5938314961
  H        15.1421843833        3.0287783892       10.6715480116
  O        16.2416718991        3.7998211250        9.2238536063
  H        17.1265306354        4.1075083722        8.8480768902
  H        15.6196432959        4.5264009012        8.9764634056
  O        14.3193354951        5.9473322421       10.5235730224
  H        14.1212068162        5.0584904390       10.0811783686
  H        14.5470300936        5.7011434016       11.4328834204
  O        21.4918915737        4.0148178021        9.6329551946
  H        21.8871238334        4.0981724522        8.7240892891
  H        22.2756114113        4.0367126765       10.2456156730
     166
 i =      135, time =       40.500, E =     -1043.7942012386
  C        27.7489794731        5.8606213998        6.3744847791
  O        28.0392328515        7.0121966111        6.8348746452
  O        28.4282308183        5.1981815707        5.5458833239
  C        26.3375983403        5.0641643136        6.6414656716
  H        26.4050615517        4.0491846842        6.2897190654
  H        26.1156624168        5.0149237264        7.7278961292
  C        25.2903207562        5.8868880306        5.9015547571
  H        24.2551569770        5.6841035298        6.0049918062
  H        25.3386692280        7.0093640260        6.2489353885
  C        25.3999524148        5.7830110180        4.2477552455
  H        26.4461194888        5.6922974989        3.9296257544
  C        25.0738592664        7.0220245513        3.2771910458
  O        24.6334167699        8.1107053564        3.5295060948
  O        25.4157264271        5.8322339752        1.9198196225
  C        24.3356611069        4.6368992110        3.8301025352
  H        24.2979855533        4.6243750286        2.7200519545
  H        24.7795414066        3.7214752884        4.3071424613
  C        22.8667446303        4.7433165465        4.3426294406
  H        22.4248703456        5.7962245569        4.1425166967
  C        22.7276663499        4.5284555055        5.7702864302
  O        21.8988022443        4.8943035844        6.6760223420
  O        23.4036338919        3.4978990168        6.2469144459
  C        21.8855474828        3.8915363120        3.4484039136
  H        22.3696804254        3.8688399233        2.5153932460
  H        21.7159321100        2.7044567428        3.6435909231
  C        20.5641199500        4.7055836214        3.2529557537
  H        20.3709072783        5.2005565290        4.1934688767
  C        20.8200272763        5.8817662175        2.3161371127
  O        21.3620869884        5.7906280955        1.1515211136
  O        20.3720097058        7.0221966222        2.7809668105
  C        19.0742578498        4.5689079920        2.7010567582
  H        18.9410559045        4.3862455830        1.6198562172
  H        18.7375020405        5.6852919939        2.8615444005
  C        18.5184772057        3.3683585063        3.4469875909
  H        19.1695648989        2.5762887058        3.1150127260
  C        18.5409007308        3.4717272338        4.8989870204
  O        18.2918352325        4.5872568411        5.3204176615
  O        18.5920621816        2.5632165969        5.7176937220
  C        17.0676451859        3.1099721915        3.2506130173
  H        16.8639466794        2.6014708136        2.3009452614
  H        16.6332361553        2.6091773123        4.1307672013
  C        16.2042500457        4.4073970143        3.1771349407
  H        16.8832394046        5.2715240206        3.4322465205
  C        15.9571486011        4.7036826412        1.6219541041
  O        16.3515027630        5.8577414202        1.5302760577
  O        15.3248740125        4.0221973044        0.6737476267
  C        14.8540648014        4.5714334482        4.0500800571
  H        15.1836644369        4.5591964842        5.1839241647
  H        14.5121531056        5.5691220678        3.8607141594
  C        14.2347037820        1.8122342626        3.8536864426
  O        14.3578598455        1.6912907322        2.5335651237
  O        14.4937266485        1.5211428623        5.1219355202
  C        13.8490955628        3.5541684383        3.5752811587
  H        13.7993188617        3.8818493804        2.4650697856
  C        12.3785963580        3.4410933293        3.8193751448
  H        11.9286786489        2.5525641770        3.4419190770
  H        12.1626267026        3.2607328423        4.8804809378
  C        11.6022229504        4.6396395664        3.3059685431
  H        11.8770701847        4.7169994670        2.2220339651
  C        11.8955658275        5.8527197909        4.0651746977
  O        12.3774174015        5.8730623933        5.3938697408
  O        11.5521505029        7.0264899066        3.6484933225
  C        10.1349984610        4.6077248240        3.4984527217
  H        10.0168376822        4.5930809742        4.5910952306
  H         9.7074813825        5.6226663600        3.2319539678
  C         9.5254155053        3.5316753407        2.6696188874
  H         9.8930492976        2.6059781661        3.0558957652
  C         9.9684781811        3.7004035546        1.1942647624
  O         9.7893478440        2.6559348379        0.5671034705
  O        10.4922623570        4.7349757359        0.7499149551
  C         8.0149324146        3.5604406066        2.8228726011
  H         7.7277413731        4.5360248572        2.3969554188
  H         7.6522525193        2.6962479236        2.1282002011
  C         7.2613375790        3.8881065564        4.1016070700
  H         7.6443018282        3.4958991665        5.0181685116
  C         7.3610899775        5.4178069430        4.1886525242
  O         7.0023863776        5.9031529948        3.0578413811
  O         7.7092962114        5.8644646494        5.3523715670
  C         5.7282410342        3.7462497126        4.0400051295
  H         5.3845718096        4.0002197520        3.0323444561
  H         5.3078992176        4.4036999888        4.7629589709
  C         5.2675081725        2.3087949429        4.3404789703
  H         6.0618163544        1.6330467430        3.9030516476
  C         5.4164318738        1.6235682803        5.7953449294
  O         5.9650791954        2.6147530411        6.5536154130
  O         5.1089633514        0.4229564841        6.0518805231
  C         3.9941518743        1.6518528320        3.7933457185
  H         4.0196046942        1.5606683376        2.7158409957
  H         3.9299492264        0.4754760978        4.0272427082
  C         2.7957369636        2.5812142731        4.2417035592
  H         3.1039361803        3.6033704598        4.1451606360
  C         1.6142766224        2.7516397299        3.1353044890
  O         1.9792938812        3.4221378606        2.0538690230
  O         0.3810874069        2.6308148450        3.6061099855
  C         2.2849615769        2.6941917853        5.7875637818
  H         2.4758153857        1.6513999507        6.3018181290
  H         2.6463233994        3.6335480782        6.0792077991
  H         1.2009970532        2.8490459502        5.5977487843
 Cu        19.9101636422        4.2189292105        6.9864311614
 Pb        13.3599591641        4.0140766262        6.3957089060
  O        20.8504814467        7.0306463257       10.5513152636
  H        20.7772577789        6.0555638897       10.1906823869
  H        20.7685900878        7.0187730975       11.5407915823
  O        18.6519608705        4.6455103809        9.0501902277
  H        19.5792114683        4.5580648599        9.1443434646
  H        18.6034789690        5.6808077295        8.9802883876
  O        15.0051014794        1.6281573918        7.6432484691
  H        14.8464311671        1.7637391052        8.5657689010
  H        14.7149006051        0.5268910193        7.3449589525
  O        12.1822500023        5.8429374810        8.2849877975
  H        12.4720770933        5.7609245142        9.2101258863
  H        12.0278550936        6.9321247640        8.1482731493
  O        19.5575751021        5.9062028737        7.0583627579
  H        19.9328642579        6.4547599732        7.8451293628
  H        19.6382277103        6.8256621138        6.4721038850
  O        21.1224130212        2.6138057390        6.7181067084
  H        22.1160049429        2.7189284440        6.5154382832
  H        21.0461321771        1.6787407068        7.0025539428
  O        18.1096295690        0.3987700766        4.9177330774
  H        17.9536820757       -0.7470545704        4.9545975012
  H        17.2323978368        0.4220921643        5.4763676728
  O        14.7915761816        5.8879751506        7.6644868790
  H        15.6247958833        5.8011429428        7.0985645624
  H        14.6751799173        6.9582029109        7.8090061210
  O        11.1722289997        1.5725007055        5.1715270407
  H        11.2651427528        0.4502813617        5.1496994061
  H        10.1996589255        1.6681903907        5.1573116729
  O        24.1015650446        4.7684558818        9.1215043235
  H        24.0371241658        4.5760162447        8.1813605216
  H        23.8371496779        5.7045806080        9.1182846705
  O         9.4532135913        4.5035724462        6.8785484977
  H         8.9381682289        3.9784151348        7.4858886563
  H         8.8322023045        4.6043878465        6.0524836174
  O        11.6740293449        8.0193304437        6.5317336929
  H        12.0696351266        8.8950671389        6.3062793984
  H        12.1806242960        7.0655475777        6.0067832068
  O        16.4577336773        5.7887074185        5.7477936881
  H        17.4457951807        5.6262178521        5.7757079360
  H        16.3547202709        6.8888031269        5.8369849540
  O        12.5496844510       -0.7558105370        7.6976268207
  H        11.5648747654       -0.8611499610        7.3988980745
  H        12.6094837491       -0.9389687896        8.6289272774
  O        19.3633070811        2.5876134907        9.0990648011
  H        18.9582238140        1.6807129134        9.0389724533
  H        20.3162862785        2.6467094247        9.4356382772
  O        20.4603280675        8.0180128953        5.3555337558
  H        20.0533004476        8.0374567240        4.4423592360
  H        20.7000337160        8.9435826177        5.6318729971
  O        14.2065723109        7.0576082733        3.2620851411
  H        14.8637816656        7.0210171651        2.4745420305
  H        14.1514292998        8.0380785093        3.3056527694
  O        11.7592538105        1.5554354526        8.9153358973
  H        11.6753646310        1.6040509899        9.8989580289
  H        10.8325398504        1.5993794555        8.7055295631
  O        14.2209408469        2.6619465520       10.4470939578
  H        14.2411397584        1.6737974755       10.5892839659
  H        15.1446880824        3.0252636469       10.6749605198
  O        16.2409272351        3.8003169090        9.2230090350
  H        17.1278428457        4.1109346597        8.8604445676
  H        15.6241924573        4.5277721164        8.9721910779
  O        14.3192319846        5.9512719255       10.5268869972
  H        14.1096593165        5.0562146666       10.0903298564
  H        14.5553277660        5.7011840783       11.4410649900
  O        21.4913244751        4.0160553811        9.6356900547
  H        21.8862095641        4.0978462675        8.7170908467
  H        22.2740375158        4.0520076253       10.2402937348
     166
 i =      136, time =       40.800, E =     -1043.8060360898
  C        27.7481118016        5.8587662130        6.3726517616
  O        28.0376181122        7.0113151402        6.8316177816
  O        28.4318226274        5.1965088877        5.5476239213
  C        26.3403527499        5.0627735252        6.6412684375
  H        26.4034604758        4.0531905685        6.2987486116
  H        26.1106007451        5.0046689874        7.7299455064
  C        25.2935207754        5.8878017498        5.9032861108
  H        24.2502441734        5.6777612873        6.0135836869
  H        25.3455619965        7.0083199786        6.2496874449
  C        25.4009932844        5.7834918272        4.2500307437
  H        26.4413924139        5.6987225755        3.9317480495
  C        25.0737760095        7.0229276964        3.2792147992
  O        24.6358394610        8.1109734874        3.5246260535
  O        25.4147993873        5.8334156366        1.9234699911
  C        24.3373912171        4.6385256663        3.8336103059
  H        24.2981955912        4.6260063226        2.7176530866
  H        24.7759582604        3.7116039732        4.2990082586
  C        22.8688617941        4.7422179691        4.3447554091
  H        22.4384079522        5.7934933410        4.1456532103
  C        22.7288936272        4.5297450786        5.7659007905
  O        21.9025605686        4.8916327087        6.6771149489
  O        23.4078139251        3.5009881418        6.2468837694
  C        21.8855239316        3.8835017808        3.4499953585
  H        22.3782322793        3.8668491584        2.5183477338
  H        21.7215737797        2.7045353838        3.6370325075
  C        20.5660512469        4.7025991275        3.2526652399
  H        20.3646449864        5.1951585848        4.1935696652
  C        20.8197475916        5.8819084476        2.3164312507
  O        21.3616297209        5.7897119544        1.1520814026
  O        20.3703724703        7.0236054555        2.7787950330
  C        19.0719901120        4.5711823602        2.7025833292
  H        18.9310335995        4.3866630729        1.6187697588
  H        18.7378025639        5.6846082733        2.8659918368
  C        18.5169572659        3.3714806897        3.4426675579
  H        19.1717669266        2.5774115829        3.1093070218
  C        18.5411106769        3.4722317353        4.8902088407
  O        18.2891160868        4.5858290585        5.3237136286
  O        18.5905504432        2.5675334980        5.7195839872
  C        17.0645829571        3.1095243995        3.2504280189
  H        16.8594376492        2.5991164569        2.3000607087
  H        16.6326989121        2.6145598948        4.1288274841
  C        16.2042799051        4.4082266045        3.1770259197
  H        16.8835183771        5.2788691154        3.4355838062
  C        15.9578587902        4.7046959943        1.6186500767
  O        16.3522942015        5.8565625394        1.5276668972
  O        15.3253146820        4.0200443293        0.6723698605
  C        14.8540948086        4.5740810027        4.0503991164
  H        15.1786943922        4.5597811754        5.1837395376
  H        14.5106656639        5.5669869945        3.8620097808
  C        14.2371806386        1.8113941770        3.8504063861
  O        14.3605420427        1.6780858725        2.5285916725
  O        14.4927896812        1.5188291317        5.1189353596
  C        13.8496748407        3.5575815904        3.5763736226
  H        13.8039876047        3.8885485336        2.4702411214
  C        12.3777239724        3.4405017300        3.8222231330
  H        11.9286020183        2.5521643199        3.4399694183
  H        12.1608714116        3.2623088940        4.8803006688
  C        11.6034626736        4.6413969554        3.3072885093
  H        11.8768995129        4.7261046981        2.2230923910
  C        11.8948620900        5.8504588321        4.0635312162
  O        12.3815435529        5.8673033299        5.3924708028
  O        11.5523291584        7.0243005048        3.6443090654
  C        10.1342490503        4.6077936637        3.5018063124
  H        10.0133821677        4.5923691709        4.6017530962
  H         9.7062418331        5.6267934491        3.2389068131
  C         9.5247516540        3.5341086264        2.6681560737
  H         9.8843982639        2.6136145118        3.0542662921
  C         9.9701783245        3.7027048051        1.1934495179
  O         9.7874062141        2.6581822764        0.5656669375
  O        10.4924319139        4.7377931877        0.7499535146
  C         8.0137994825        3.5610512001        2.8213096662
  H         7.7316851500        4.5431026464        2.3909716979
  H         7.6463029173        2.7079810035        2.1285485646
  C         7.2628261024        3.8889826679        4.1006636480
  H         7.6397204696        3.5026825452        5.0127581980
  C         7.3598444339        5.4187733000        4.1874269287
  O         7.0017097823        5.9030313676        3.0568824565
  O         7.7081883446        5.8628297042        5.3527105336
  C         5.7283066236        3.7443072062        4.0415241507
  H         5.3824096533        4.0084464275        3.0349200112
  H         5.3122901533        4.4004033222        4.7689677562
  C         5.2673547540        2.3085835629        4.3433859883
  H         6.0688517624        1.6317415725        3.9035581666
  C         5.4162076897        1.6227852556        5.7951034509
  O         5.9636962621        2.6155575924        6.5530771032
  O         5.1114946455        0.4230594820        6.0509675234
  C         3.9937789663        1.6511217333        3.7935652046
  H         4.0226896119        1.5648677704        2.7162818879
  H         3.9210872262        0.4691818048        4.0253323469
  C         2.7962142360        2.5868798484        4.2404550343
  H         3.1028295040        3.6120234761        4.1401573525
  C         1.6143329754        2.7516750827        3.1344505974
  O         1.9804603299        3.4222119762        2.0514364455
  O         0.3806153627        2.6296957707        3.6065024954
  C         2.2855556965        2.6989716411        5.7837402628
  H         2.4842131393        1.6538485166        6.3005807836
  H         2.6306219976        3.6363246582        6.0784248251
  H         1.1954985719        2.8455254274        5.5914577790
 Cu        19.9103626746        4.2175900623        6.9874335261
 Pb        13.3603446323        4.0142060876        6.3958035636
  O        20.8504189102        7.0246922310       10.5499366874
  H        20.7729850491        6.0528569475       10.1939201461
  H        20.7729511813        7.0116372879       11.5364603591
  O        18.6492014540        4.6410265328        9.0541899091
  H        19.5753374204        4.5605722953        9.1416122448
  H        18.5993657656        5.6762442974        8.9921674688
  O        15.0063075512        1.6342396185        7.6443688250
  H        14.8477297734        1.7546725041        8.5749102658
  H        14.7098038714        0.5226477350        7.3434338700
  O        12.1845470290        5.8343431036        8.2872458876
  H        12.4652357344        5.7562962565        9.2178966442
  H        12.0301443941        6.9350694029        8.1603075816
  O        19.5548890984        5.9066418623        7.0587335724
  H        19.9234850323        6.4457447179        7.8430806877
  H        19.6412095606        6.8318893151        6.4621128583
  O        21.1244265074        2.6161885416        6.7165267518
  H        22.1255604672        2.7181797730        6.5218205157
  H        21.0447365730        1.6836554795        6.9853271822
  O        18.1067200011        0.3975570160        4.9150647803
  H        17.9563032756       -0.7478846656        4.9523238823
  H        17.2379538908        0.4190523723        5.4900724549
  O        14.7918303582        5.8866718802        7.6632095865
  H        15.6242114013        5.7948841101        7.0959912241
  H        14.6785318656        6.9555075111        7.8090413985
  O        11.1698866058        1.5765800491        5.1744213139
  H        11.2659371127        0.4490850165        5.1479916450
  H        10.1912376785        1.6647328992        5.1474680920
  O        24.1035001406        4.7644396245        9.1235492056
  H        24.0280670190        4.5622849518        8.1743093084
  H        23.8296917829        5.6916662375        9.1197946833
  O         9.4539347512        4.5018779443        6.8802719979
  H         8.9388449361        3.9927286513        7.4796233485
  H         8.8207007349        4.6184077248        6.0612290387
  O        11.6743036438        8.0220961939        6.5343236101
  H        12.0815248978        8.9027779859        6.3239515630
  H        12.1664113509        7.0723028070        6.0082138525
  O        16.4586347314        5.7859826415        5.7475906184
  H        17.4450609368        5.6246211813        5.7776873182
  H        16.3518982482        6.8896791221        5.8447665985
  O        12.5528803504       -0.7599884996        7.6989142657
  H        11.5683983277       -0.8626297983        7.4102347889
  H        12.6133735370       -0.9274808707        8.6248672505
  O        19.3616975647        2.5926854826        9.0996607852
  H        18.9788989176        1.6706948357        9.0330149111
  H        20.3236065202        2.6514233974        9.4291345994
  O        20.4562055998        8.0229334649        5.3590595173
  H        20.0415697811        8.0419300933        4.4548205679
  H        20.7090226825        8.9534570360        5.6287745860
  O        14.2092035186        7.0591972428        3.2583648274
  H        14.8697020808        7.0204344988        2.4743318903
  H        14.1627006367        8.0445677680        3.3109250427
  O        11.7536519232        1.5547489728        8.9144807332
  H        11.6688126857        1.6064719794        9.9025961862
  H        10.8282014892        1.6033446510        8.7076396061
  O        14.2241776391        2.6664023352       10.4523144739
  H        14.2274835893        1.6764480993       10.5842456864
  H        15.1464580328        3.0185902009       10.6774415022
  O        16.2410188591        3.8003772002        9.2223139753
  H        17.1284806071        4.1127938535        8.8735833019
  H        15.6312072166        4.5293245005        8.9676143390
  O        14.3185876938        5.9550975390       10.5303389761
  H        14.0972010724        5.0543829173       10.0995477090
  H        14.5592604598        5.7005747272       11.4477298193
  O        21.4900642392        4.0174047938        9.6382452111
  H        21.8877728942        4.0991572485        8.7111450266
  H        22.2715249085        4.0655928085       10.2346229867
     166
 i =      137, time =       41.100, E =     -1043.8165302983
  C        27.7468204508        5.8576338954        6.3704282567
  O        28.0355496386        7.0108040083        6.8282457468
  O        28.4347676749        5.1944163621        5.5493789557
  C        26.3431640764        5.0615054528        6.6402268176
  H        26.4000940158        4.0550530376        6.3087037749
  H        26.1069576114        4.9930876325        7.7338788632
  C        25.2963861340        5.8885444574        5.9054926699
  H        24.2472550841        5.6701869672        6.0200512161
  H        25.3508062303        7.0054470983        6.2462818261
  C        25.4014798172        5.7842323093        4.2518640312
  H        26.4360139812        5.7047872511        3.9351096949
  C        25.0742698784        7.0238027073        3.2814431786
  O        24.6382432627        8.1107934048        3.5205380487
  O        25.4143674372        5.8349843981        1.9270017684
  C        24.3397625574        4.6397716291        3.8366725988
  H        24.2998850679        4.6258927773        2.7135286204
  H        24.7731019287        3.7033772552        4.2931506355
  C        22.8711458483        4.7413541106        4.3467211306
  H        22.4508078505        5.7886088236        4.1514549519
  C        22.7305142406        4.5313126852        5.7617474888
  O        21.9054049205        4.8888311279        6.6780733250
  O        23.4123616208        3.5040082427        6.2464997260
  C        21.8855137554        3.8760408696        3.4516298055
  H        22.3884467591        3.8644064757        2.5208374311
  H        21.7284039143        2.7045286523        3.6291998363
  C        20.5669860081        4.7001418689        3.2524974259
  H        20.3609307359        5.1907921585        4.1941386176
  C        20.8198143102        5.8823930472        2.3159613673
  O        21.3619023588        5.7891026546        1.1525877802
  O        20.3690455812        7.0252629148        2.7765248297
  C        19.0695514025        4.5734997791        2.7043867881
  H        18.9210968983        4.3875143739        1.6164734866
  H        18.7398315099        5.6840222054        2.8712542516
  C        18.5159166314        3.3744553285        3.4380374833
  H        19.1725306674        2.5768731617        3.1047895837
  C        18.5416154205        3.4725961909        4.8817415937
  O        18.2866565880        4.5852049523        5.3268515029
  O        18.5893325820        2.5718673139        5.7213391482
  C        17.0615739193        3.1086761886        3.2510783119
  H        16.8546614250        2.5969750268        2.3008131381
  H        16.6310383424        2.6186401764        4.1260876618
  C        16.2042650091        4.4096829294        3.1760532254
  H        16.8820246142        5.2839219729        3.4397933899
  C        15.9583322175        4.7060195007        1.6152696192
  O        16.3533010637        5.8551711330        1.5246837878
  O        15.3264272827        4.0180262615        0.6706651971
  C        14.8545295764        4.5765910909        4.0509133793
  H        15.1712866997        4.5609267821        5.1826032136
  H        14.5084943721        5.5652950679        3.8644264383
  C        14.2392874791        1.8103368185        3.8470411146
  O        14.3635494266        1.6653074386        2.5244681260
  O        14.4923153901        1.5172689357        5.1154910171
  C        13.8496873246        3.5605079401        3.5778705325
  H        13.8068123773        3.8923835813        2.4775565728
  C        12.3769831399        3.4397665215        3.8256817333
  H        11.9308217368        2.5541794143        3.4374958492
  H        12.1586482903        3.2645799817        4.8808836535
  C        11.6052629357        4.6428034650        3.3081674833
  H        11.8740512971        4.7353425076        2.2249360262
  C        11.8939528071        5.8481991258        4.0616866398
  O        12.3853332655        5.8617077777        5.3912253496
  O        11.5532979113        7.0223427403        3.6402780933
  C        10.1338090458        4.6076954224        3.5050165603
  H        10.0104881511        4.5914512031        4.6127197749
  H         9.7064884876        5.6302096433        3.2437302631
  C         9.5242783746        3.5371089287        2.6665853544
  H         9.8763594958        2.6208803938        3.0521204588
  C         9.9722140292        3.7048826202        1.1931604046
  O         9.7857153974        2.6604160003        0.5642778952
  O        10.4926105326        4.7410237790        0.7505763325
  C         8.0128010534        3.5608238573        2.8196394000
  H         7.7362477051        4.5489736080        2.3850793555
  H         7.6417492175        2.7201529869        2.1291397388
  C         7.2639004030        3.8897551813        4.1000149691
  H         7.6374180066        3.5074420359        5.0070289784
  C         7.3575487193        5.4199261781        4.1859597777
  O         7.0011324092        5.9023946505        3.0550874370
  O         7.7069389729        5.8608764364        5.3533028485
  C         5.7289123979        3.7418183022        4.0430837083
  H         5.3764805438        4.0174448801        3.0371562761
  H         5.3141700609        4.3992467667        4.7746787361
  C         5.2673350874        2.3080652168        4.3465432168
  H         6.0753031673        1.6317506592        3.9017929565
  C         5.4156134143        1.6218102388        5.7942870656
  O         5.9620572967        2.6164282578        6.5518803483
  O         5.1139068829        0.4229202805        6.0501069891
  C         3.9933867542        1.6503424566        3.7941926380
  H         4.0270715821        1.5691581403        2.7159063407
  H         3.9144027188        0.4666649453        4.0228294005
  C         2.7969931607        2.5924172282        4.2389653892
  H         3.1019816706        3.6224867412        4.1375923746
  C         1.6136877409        2.7517666955        3.1343071446
  O         1.9816544942        3.4226967373        2.0500209978
  O         0.3804176966        2.6286511050        3.6067018542
  C         2.2857073387        2.7026738857        5.7796849216
  H         2.4910919923        1.6609583359        6.2988640924
  H         2.6159843196        3.6406862651        6.0792735686
  H         1.1890888933        2.8392935554        5.5865447374
 Cu        19.9107086765        4.2161056088        6.9881878386
 Pb        13.3606866179        4.0145518157        6.3959722600
  O        20.8503826496        7.0182301578       10.5484382205
  H        20.7712674608        6.0508305205       10.1970538280
  H        20.7754266310        7.0047019511       11.5312508717
  O        18.6466750543        4.6378232150        9.0586703087
  H        19.5701882150        4.5650979921        9.1360204945
  H        18.5965687000        5.6720486422        9.0054949250
  O        15.0075051192        1.6402525111        7.6453574062
  H        14.8448065172        1.7446908574        8.5848495565
  H        14.7069078938        0.5181425103        7.3421326881
  O        12.1871501578        5.8266159568        8.2898591825
  H        12.4571244514        5.7541331637        9.2255201859
  H        12.0325724035        6.9371670409        8.1712450989
  O        19.5522839221        5.9077908218        7.0594229374
  H        19.9117728060        6.4367799589        7.8406410595
  H        19.6436118981        6.8379939165        6.4525374722
  O        21.1257662093        2.6182741251        6.7153025975
  H        22.1355483817        2.7186108764        6.5300783475
  H        21.0422704892        1.6866611983        6.9691110058
  O        18.1040806864        0.3962395640        4.9127068879
  H        17.9606949448       -0.7495056536        4.9516708020
  H        17.2450103957        0.4175407690        5.5014109809
  O        14.7912547837        5.8852639048        7.6617884277
  H        15.6251995061        5.7897680651        7.0927080900
  H        14.6809810044        6.9516591762        7.8103122480
  O        11.1674598740        1.5806557858        5.1777145301
  H        11.2685810283        0.4505389200        5.1474026973
  H        10.1841248116        1.6602261340        5.1394390925
  O        24.1050537882        4.7605343741        9.1250383890
  H        24.0182149321        4.5481171494        8.1680628194
  H        23.8226922008        5.6824610334        9.1201671822
  O         9.4544939964        4.5014185837        6.8819402948
  H         8.9380370729        4.0074264435        7.4750876840
  H         8.8083599266        4.6324317672        6.0711440112
  O        11.6748589537        8.0253618800        6.5367908890
  H        12.0959741807        8.9118451343        6.3466069549
  H        12.1523341096        7.0803130799        6.0110129203
  O        16.4599069015        5.7836492207        5.7469991387
  H        17.4446066996        5.6246329863        5.7799202642
  H        16.3480215783        6.8901505168        5.8507436715
  O        12.5557945488       -0.7645140482        7.7001083004
  H        11.5720537438       -0.8619149339        7.4214949267
  H        12.6174653383       -0.9133777695        8.6210462285
  O        19.3603723996        2.5979684799        9.1001282661
  H        18.9991810115        1.6587660115        9.0278709224
  H        20.3295058609        2.6565045393        9.4218350877
  O        20.4523786958        8.0282153463        5.3621301548
  H        20.0311772300        8.0444045218        4.4672019291
  H        20.7180833941        8.9621403605        5.6267917973
  O        14.2116893025        7.0605242855        3.2546886675
  H        14.8743546127        7.0191075490        2.4737398812
  H        14.1726415042        8.0519266360        3.3166879230
  O        11.7481705550        1.5533934124        8.9133383609
  H        11.6601020591        1.6104852105        9.9036883861
  H        10.8204755512        1.6083782955        8.7075968916
  O        14.2268376015        2.6708548362       10.4575900119
  H        14.2141448282        1.6810657573       10.5795504335
  H        15.1491507834        3.0140722525       10.6803111856
  O        16.2414962153        3.8002583150        9.2215610615
  H        17.1278725757        4.1141512237        8.8872579604
  H        15.6365862782        4.5321980996        8.9635882562
  O        14.3176457080        5.9588378410       10.5338289504
  H        14.0826558311        5.0506659391       10.1100460739
  H        14.5624332699        5.6983503405       11.4526758532
  O        21.4892904413        4.0187400849        9.6406202975
  H        21.8887422262        4.0988939413        8.7037380810
  H        22.2680610327        4.0819284936       10.2314209479
     166
 i =      138, time =       41.400, E =     -1043.8264526437
  C        27.7451330425        5.8570901731        6.3684332490
  O        28.0332560558        7.0103249465        6.8249799483
  O        28.4379695182        5.1925451772        5.5507654469
  C        26.3461183397        5.0601866482        6.6392017456
  H        26.3982719804        4.0555573808        6.3185327871
  H        26.1034894991        4.9842530334        7.7356665409
  C        25.2992903051        5.8891168322        5.9072003302
  H        24.2442771369        5.6614660009        6.0269608898
  H        25.3580892615        7.0008780177        6.2416211833
  C        25.4014544464        5.7850487799        4.2535139147
  H        26.4325314554        5.7095695946        3.9416630850
  C        25.0751451680        7.0247542588        3.2833365035
  O        24.6407945405        8.1108374138        3.5159660368
  O        25.4137513729        5.8370165446        1.9303929750
  C        24.3417119897        4.6403048188        3.8393880959
  H        24.2990788316        4.6299525366        2.7075540958
  H        24.7686547450        3.6959277266        4.2876389106
  C        22.8736000404        4.7407273196        4.3487741117
  H        22.4640305861        5.7817176320        4.1562184687
  C        22.7319506920        4.5323365041        5.7579290570
  O        21.9089045381        4.8862477195        6.6785486652
  O        23.4170478685        3.5074271270        6.2467422839
  C        21.8848833812        3.8687385317        3.4524800014
  H        22.4012200035        3.8593466794        2.5229228027
  H        21.7332794051        2.7056162893        3.6233573775
  C        20.5677073393        4.6978251036        3.2522459664
  H        20.3552362608        5.1854921756        4.1947921591
  C        20.8201128290        5.8835427880        2.3161287301
  O        21.3620395483        5.7889981593        1.1537184886
  O        20.3675131668        7.0267719904        2.7740556468
  C        19.0673940616        4.5763751082        2.7062979639
  H        18.9135795025        4.3921765969        1.6144586895
  H        18.7421641521        5.6820043713        2.8754362531
  C        18.5148749441        3.3775565611        3.4333872631
  H        19.1756415482        2.5755271836        3.0990738231
  C        18.5429379310        3.4734225967        4.8735065554
  O        18.2845621190        4.5844065730        5.3297125775
  O        18.5880825103        2.5762921808        5.7238740917
  C        17.0583554700        3.1077257946        3.2518019557
  H        16.8459648597        2.5927527581        2.3024080685
  H        16.6288251761        2.6192812761        4.1233949889
  C        16.2043263536        4.4112388800        3.1752887775
  H        16.8776788101        5.2895026126        3.4451504770
  C        15.9587029997        4.7063548005        1.6117691228
  O        16.3544663716        5.8545257031        1.5213095581
  O        15.3269761628        4.0163397271        0.6688354916
  C        14.8546985644        4.5789600938        4.0516140617
  H        15.1646196107        4.5593855335        5.1783289066
  H        14.5083735548        5.5627104603        3.8667508082
  C        14.2410091082        1.8087658536        3.8437839646
  O        14.3670973393        1.6527999396        2.5206633351
  O        14.4923213137        1.5164706379        5.1120539013
  C        13.8498029563        3.5629591780        3.5793017766
  H        13.8101539828        3.8977817899        2.4844365903
  C        12.3769052403        3.4389291341        3.8285306884
  H        11.9356536606        2.5578854483        3.4360049647
  H        12.1557055933        3.2670513845        4.8804863751
  C        11.6069181311        4.6443699489        3.3091350398
  H        11.8717959140        4.7432035732        2.2279680054
  C        11.8937692702        5.8464799853        4.0598127972
  O        12.3892847857        5.8562192371        5.3892241748
  O        11.5541847808        7.0205497648        3.6359285067
  C        10.1342394292        4.6079213645        3.5086208185
  H        10.0082703543        4.5902994832        4.6229495312
  H         9.7048545680        5.6324020665        3.2480084202
  C         9.5242187401        3.5407139133        2.6646518993
  H         9.8713930380        2.6288955014        3.0502120943
  C         9.9739350672        3.7069029507        1.1936212895
  O         9.7840619065        2.6623269364        0.5626545610
  O        10.4926167627        4.7449251688        0.7505937585
  C         8.0117600489        3.5603657362        2.8183545372
  H         7.7414177669        4.5528731294        2.3797029581
  H         7.6349271908        2.7325988519        2.1311483849
  C         7.2651541567        3.8898340337        4.0993802963
  H         7.6358506301        3.5107087616        5.0022716121
  C         7.3558025917        5.4212628381        4.1849868684
  O         6.9998107639        5.9014851154        3.0532299986
  O         7.7057019330        5.8586855020        5.3536869206
  C         5.7292560159        3.7391819965        4.0448966710
  H         5.3720362720        4.0246800173        3.0382014644
  H         5.3144618138        4.3985478535        4.7786318436
  C         5.2678662975        2.3073824100        4.3490140456
  H         6.0790806091        1.6305673146        3.9005713829
  C         5.4153036064        1.6202385595        5.7940976408
  O         5.9607775168        2.6179105075        6.5509323674
  O         5.1161053735        0.4225061962        6.0493271188
  C         3.9927822274        1.6501771124        3.7945949243
  H         4.0314163766        1.5752719838        2.7135429295
  H         3.9063403165        0.4650823533        4.0204627082
  C         2.7979524469        2.5987552239        4.2381836183
  H         3.1001770361        3.6340246651        4.1364216568
  C         1.6126932770        2.7519104939        3.1341505471
  O         1.9824359119        3.4227979693        2.0489881166
  O         0.3795087166        2.6284893030        3.6067573737
  C         2.2858898535        2.7070662224        5.7755812042
  H         2.4968921462        1.6685279362        6.2949972123
  H         2.6047611252        3.6452029010        6.0819991487
  H         1.1814940254        2.8300773304        5.5827781563
 Cu        19.9107142146        4.2145241717        6.9886446256
 Pb        13.3611004234        4.0148329077        6.3961093851
  O        20.8508791992        7.0121522119       10.5467579370
  H        20.7684181550        6.0503644608       10.2033289384
  H        20.7766883452        6.9995975213       11.5288719343
  O        18.6438161056        4.6340250846        9.0630348474
  H        19.5643519569        4.5646237393        9.1329883071
  H        18.5933783088        5.6673823681        9.0194573596
  O        15.0086019271        1.6456075097        7.6459167952
  H        14.8416657829        1.7335461420        8.5944885088
  H        14.7078814162        0.5130258620        7.3417395067
  O        12.1891456993        5.8180663829        8.2925663432
  H        12.4461215957        5.7513031452        9.2336839680
  H        12.0351358797        6.9398591703        8.1802609876
  O        19.5490016625        5.9096965040        7.0598095746
  H        19.8998124046        6.4282847784        7.8381628120
  H        19.6468347146        6.8402087265        6.4443034756
  O        21.1275985972        2.6199290562        6.7140634615
  H        22.1451603153        2.7191200408        6.5412584641
  H        21.0383854620        1.6869512943        6.9521222758
  O        18.1014239828        0.3950376483        4.9097943916
  H        17.9650461381       -0.7489887612        4.9518147609
  H        17.2525162384        0.4186964395        5.5130384094
  O        14.7908481182        5.8833906139        7.6608553920
  H        15.6263751036        5.7880479946        7.0886910038
  H        14.6823122681        6.9467577936        7.8104950878
  O        11.1654580680        1.5845717775        5.1812047052
  H        11.2692926149        0.4528349255        5.1499541830
  H        10.1761120421        1.6560469743        5.1335759827
  O        24.1066810385        4.7559275063        9.1261953467
  H        24.0084947580        4.5340864822        8.1630019802
  H        23.8143859080        5.6753503009        9.1219695570
  O         9.4552070202        4.5015215051        6.8832480489
  H         8.9346425409        4.0199232575        7.4713609532
  H         8.7992429659        4.6480525166        6.0835491793
  O        11.6748008703        8.0290193785        6.5391964772
  H        12.1092045349        8.9182825280        6.3688497045
  H        12.1379400504        7.0894915560        6.0103677996
  O        16.4610096744        5.7819500849        5.7465810679
  H        17.4462059695        5.6292816823        5.7817985113
  H        16.3458676046        6.8881685749        5.8600800091
  O        12.5583986760       -0.7686254179        7.7001269779
  H        11.5799314879       -0.8617200048        7.4299873434
  H        12.6223030057       -0.8999080310        8.6187765200
  O        19.3583460095        2.6026192183        9.1012058387
  H        19.0198446098        1.6455595674        9.0213625676
  H        20.3334285446        2.6615086747        9.4113863295
  O        20.4485047604        8.0332247371        5.3654304303
  H        20.0216864156        8.0472960862        4.4752300775
  H        20.7260114632        8.9694014712        5.6271695388
  O        14.2138936989        7.0617799780        3.2508141747
  H        14.8794420773        7.0171308962        2.4713506460
  H        14.1850689361        8.0587900960        3.3242884154
  O        11.7428025838        1.5527756632        8.9128455603
  H        11.6503382051        1.6148447962        9.9038799344
  H        10.8123352096        1.6142201851        8.7045029852
  O        14.2299042605        2.6748647653       10.4630201815
  H        14.1999802508        1.6819417729       10.5753473910
  H        15.1510303985        3.0079021640       10.6811063799
  O        16.2422459120        3.8003007398        9.2203401169
  H        17.1293421773        4.1172022501        8.9018581992
  H        15.6429655318        4.5385072818        8.9606182422
  O        14.3169181625        5.9616091799       10.5375674244
  H        14.0658330757        5.0470771857       10.1223211863
  H        14.5677070042        5.6979444452       11.4582184215
  O        21.4879537883        4.0204092428        9.6429355848
  H        21.8906778575        4.0959978628        8.6992176892
  H        22.2675247159        4.0967962288       10.2252671076
     166
 i =      139, time =       41.700, E =     -1043.8346115923
  C        27.7433523323        5.8564254548        6.3667874432
  O        28.0317680893        7.0102025511        6.8219579152
  O        28.4407953075        5.1914774935        5.5520496260
  C        26.3487201824        5.0589997752        6.6372670538
  H        26.3959127867        4.0550916312        6.3296639188
  H        26.1022269457        4.9795863123        7.7381653862
  C        25.3026143241        5.8894944918        5.9096489992
  H        24.2408607158        5.6563136343        6.0312291763
  H        25.3635527436        6.9941686615        6.2398752822
  C        25.4011508615        5.7867361413        4.2560362240
  H        26.4302871633        5.7154684894        3.9473497358
  C        25.0766057918        7.0250875422        3.2852787772
  O        24.6432640861        8.1101880359        3.5119101708
  O        25.4127230232        5.8391855378        1.9329308521
  C        24.3432945551        4.6410660184        3.8426524020
  H        24.2985910710        4.6322892547        2.7006687836
  H        24.7642110739        3.6901471057        4.2832666045
  C        22.8762744402        4.7397955467        4.3507510372
  H        22.4765493345        5.7731466203        4.1614519391
  C        22.7340972324        4.5327506231        5.7549576317
  O        21.9126523901        4.8835862052        6.6787479466
  O        23.4216526843        3.5110885569        6.2468945398
  C        21.8845736171        3.8607774073        3.4530760605
  H        22.4150048384        3.8565232700        2.5231805770
  H        21.7387344373        2.7068803798        3.6183425791
  C        20.5684329800        4.6964293273        3.2522121103
  H        20.3529816406        5.1793083815        4.1964307328
  C        20.8205891619        5.8835759628        2.3171759317
  O        21.3628213230        5.7885445958        1.1554315696
  O        20.3656802237        7.0288594474        2.7719808461
  C        19.0645929862        4.5792369084        2.7079099681
  H        18.9079588928        4.3952380032        1.6113946184
  H        18.7436028524        5.6786091323        2.8800745706
  C        18.5136907928        3.3808342241        3.4286208936
  H        19.1777898487        2.5743215004        3.0946315759
  C        18.5449831845        3.4745835140        4.8658692148
  O        18.2820058927        4.5842930037        5.3324570016
  O        18.5866026312        2.5801681001        5.7262883436
  C        17.0545276624        3.1065381855        3.2522904028
  H        16.8385119240        2.5913996194        2.3016664370
  H        16.6253194145        2.6182766380        4.1170369673
  C        16.2041287987        4.4130919121        3.1742851877
  H        16.8749686215        5.2936583160        3.4501293068
  C        15.9588803431        4.7066527186        1.6083239997
  O        16.3551196632        5.8538243130        1.5172967556
  O        15.3279185792        4.0149652510        0.6672359899
  C        14.8539440738        4.5805853839        4.0526492894
  H        15.1589366950        4.5559433067        5.1730502261
  H        14.5092656493        5.5591858768        3.8686604092
  C        14.2430714377        1.8063732793        3.8409602975
  O        14.3704216771        1.6401798856        2.5170021609
  O        14.4925616164        1.5167440741        5.1090488703
  C        13.8500099868        3.5644022636        3.5804546166
  H        13.8135836478        3.9031908245        2.4917534219
  C        12.3781744198        3.4387175029        3.8303317151
  H        11.9401169268        2.5599954807        3.4385920387
  H        12.1529372287        3.2693423166        4.8802094814
  C        11.6089023580        4.6455459790        3.3101424556
  H        11.8719352845        4.7520428133        2.2320807747
  C        11.8935512458        5.8456285744        4.0583890567
  O        12.3928227512        5.8508523748        5.3865849197
  O        11.5553919566        7.0181430857        3.6313920350
  C        10.1345403477        4.6086404118        3.5119842281
  H        10.0065629126        4.5882594242        4.6305179079
  H         9.7029633901        5.6343382699        3.2476827546
  C         9.5240916571        3.5441678161        2.6627189785
  H         9.8676617365        2.6359670107        3.0473040566
  C         9.9752585602        3.7096602157        1.1940295599
  O         9.7829316715        2.6640454845        0.5607392717
  O        10.4931950769        4.7488696086        0.7506178349
  C         8.0112100807        3.5603748499        2.8170215403
  H         7.7468746265        4.5587080587        2.3746789364
  H         7.6253371537        2.7443353812        2.1329824271
  C         7.2669010321        3.8901240974        4.0979267159
  H         7.6327284484        3.5119259520        4.9976920254
  C         7.3552199373        5.4221979009        4.1841870236
  O         6.9977974553        5.8998219011        3.0506834936
  O         7.7047228012        5.8567152063        5.3530945214
  C         5.7289121494        3.7362260146        4.0470555143
  H         5.3659630122        4.0319960125        3.0373341930
  H         5.3150657478        4.3994713462        4.7840498411
  C         5.2684551377        2.3065020962        4.3516761378
  H         6.0847420643        1.6279768453        3.9016092583
  C         5.4149275343        1.6184088418        5.7943922148
  O         5.9594369876        2.6193929160        6.5492560806
  O         5.1181987586        0.4218955146        6.0481613980
  C         3.9923530384        1.6497506533        3.7951168063
  H         4.0348585576        1.5826124848        2.7116992533
  H         3.8982046120        0.4641096347        4.0210530412
  C         2.7990567004        2.6046486811        4.2373799042
  H         3.0984634315        3.6465763575        4.1359944964
  C         1.6113537576        2.7522603022        3.1340606189
  O         1.9830982086        3.4223081625        2.0473866979
  O         0.3789833961        2.6280532280        3.6067375910
  C         2.2861087939        2.7114693420        5.7723667110
  H         2.5033337279        1.6749848842        6.2894146847
  H         2.5947000046        3.6522528059        6.0831350410
  H         1.1757682909        2.8222244810        5.5785008410
 Cu        19.9105952221        4.2132619212        6.9887107934
 Pb        13.3615711281        4.0151714469        6.3961721639
  O        20.8507410925        7.0067642953       10.5447264469
  H        20.7665491887        6.0523005729       10.2087123405
  H        20.7780384507        6.9915120239       11.5278944386
  O        18.6410636374        4.6308073418        9.0670556174
  H        19.5608524517        4.5641036552        9.1318472527
  H        18.5859493540        5.6608860422        9.0329635787
  O        15.0100130039        1.6508163307        7.6464304727
  H        14.8355775345        1.7214368223        8.6045326035
  H        14.7065350183        0.5074873092        7.3409771595
  O        12.1907923376        5.8098604275        8.2957221240
  H        12.4361324018        5.7496291286        9.2413898949
  H        12.0350908532        6.9406222855        8.1890523517
  O        19.5457101449        5.9116518394        7.0602158218
  H        19.8888601528        6.4209117207        7.8365284301
  H        19.6522212632        6.8402296611        6.4374899872
  O        21.1291243003        2.6216912015        6.7126660693
  H        22.1524471283        2.7210286910        6.5502989637
  H        21.0341544825        1.6844625125        6.9362001219
  O        18.0987179433        0.3939618520        4.9070730333
  H        17.9672223079       -0.7491036561        4.9499736401
  H        17.2589178217        0.4206450989        5.5244089821
  O        14.7898835446        5.8820514106        7.6602884834
  H        15.6280616038        5.7863328534        7.0877876198
  H        14.6834217920        6.9406608039        7.8119861283
  O        11.1637153992        1.5882435822        5.1847861091
  H        11.2694237279        0.4552699206        5.1525918955
  H        10.1667322852        1.6517270257        5.1293538044
  O        24.1080955556        4.7517282062        9.1268619585
  H        23.9992714097        4.5209119526        8.1577641433
  H        23.8052468792        5.6675053778        9.1245753794
  O         9.4559521857        4.5021373239        6.8840071863
  H         8.9303950584        4.0298113538        7.4706254975
  H         8.7910906199        4.6644810031        6.0992544267
  O        11.6747583588        8.0331376129        6.5419367408
  H        12.1222606984        8.9231347678        6.3884244414
  H        12.1253523263        7.0988770460        6.0089637259
  O        16.4619409847        5.7805759767        5.7460243543
  H        17.4500301519        5.6338640382        5.7844014641
  H        16.3435453099        6.8888767928        5.8698790800
  O        12.5612701816       -0.7729172388        7.6995187066
  H        11.5896103710       -0.8608445363        7.4403028166
  H        12.6271380198       -0.8862486374        8.6172279644
  O        19.3565813400        2.6076216929        9.1027683748
  H        19.0385484747        1.6321777150        9.0133994513
  H        20.3369916771        2.6656464272        9.4041154108
  O        20.4447221453        8.0384148148        5.3684379878
  H        20.0132629709        8.0500154156        4.4827438078
  H        20.7341397597        8.9769447057        5.6285492939
  O        14.2151827433        7.0626407188        3.2470718270
  H        14.8855700591        7.0181462534        2.4713358855
  H        14.1980893361        8.0645796332        3.3334386338
  O        11.7375201581        1.5524200378        8.9126127730
  H        11.6392831397        1.6170892838        9.9020022390
  H        10.8014363601        1.6205047034        8.7019628754
  O        14.2324145081        2.6790280670       10.4685771048
  H        14.1847016904        1.6823639540       10.5721492654
  H        15.1546018273        3.0003755530       10.6805527954
  O        16.2433777854        3.8005352143        9.2195695843
  H        17.1297193340        4.1182262948        8.9153894360
  H        15.6475219030        4.5432893241        8.9549797911
  O        14.3164167067        5.9637676615       10.5414881917
  H        14.0525055139        5.0482801101       10.1363055494
  H        14.5706306522        5.6984202512       11.4637443371
  O        21.4861304755        4.0223723711        9.6450883625
  H        21.8896418975        4.0919039194        8.6956295166
  H        22.2675787565        4.1115014624       10.2196155332
     166
 i =      140, time =       42.000, E =     -1043.8418507525
  C        27.7419794789        5.8553264662        6.3644290193
  O        28.0309096969        7.0102660268        6.8187060894
  O        28.4435770826        5.1899809106        5.5536872360
  C        26.3518574282        5.0570931293        6.6359511397
  H        26.3943800038        4.0525977670        6.3383310518
  H        26.0985216431        4.9769091034        7.7406577972
  C        25.3057298877        5.8905681241        5.9121283739
  H        24.2381209814        5.6527479538        6.0354108667
  H        25.3676932718        6.9900312044        6.2385857648
  C        25.4012560762        5.7883056231        4.2581192218
  H        26.4312112243        5.7226472787        3.9522012605
  C        25.0784903738        7.0256558396        3.2867432182
  O        24.6455309441        8.1089129396        3.5074176638
  O        25.4113139875        5.8416242652        1.9360289106
  C        24.3451534688        4.6422447099        3.8448605270
  H        24.2989374435        4.6350613593        2.6941606670
  H        24.7616372431        3.6841202037        4.2775675671
  C        22.8793928014        4.7386638024        4.3524076188
  H        22.4866742198        5.7667093248        4.1668830372
  C        22.7355593983        4.5336596103        5.7522293229
  O        21.9165040688        4.8812789446        6.6789064576
  O        23.4257459686        3.5144577984        6.2475546052
  C        21.8843806966        3.8523146460        3.4539375927
  H        22.4257944260        3.8556480578        2.5204850837
  H        21.7440006220        2.7097200833        3.6132491684
  C        20.5693640386        4.6945812186        3.2516620139
  H        20.3524699373        5.1726908303        4.1974623721
  C        20.8208837199        5.8836081247        2.3180218230
  O        21.3637705848        5.7884809602        1.1573365929
  O        20.3635001217        7.0312168564        2.7697796114
  C        19.0621415970        4.5822229351        2.7090140374
  H        18.9042381213        4.3973772057        1.6095611771
  H        18.7419614549        5.6735028468        2.8848196811
  C        18.5119202528        3.3838893622        3.4243895958
  H        19.1792572971        2.5704888716        3.0913048027
  C        18.5464572808        3.4754869226        4.8582287294
  O        18.2792610023        4.5841712156        5.3351376498
  O        18.5852911955        2.5840873345        5.7290175689
  C        17.0509413512        3.1059418529        3.2527936719
  H        16.8314625877        2.5905147746        2.3032259950
  H        16.6209970426        2.6163677490        4.1139711581
  C        16.2034494684        4.4152093661        3.1739006343
  H        16.8713438252        5.2938047545        3.4569840206
  C        15.9586254728        4.7065737133        1.6054237880
  O        16.3557514172        5.8536163297        1.5134820003
  O        15.3284339366        4.0132102042        0.6656260414
  C        14.8532502139        4.5823645789        4.0537008196
  H        15.1535614339        4.5507739652        5.1652562321
  H        14.5081892850        5.5576838829        3.8683746766
  C        14.2451530957        1.8040931463        3.8379064034
  O        14.3730048686        1.6276869624        2.5133436480
  O        14.4929851820        1.5177383098        5.1056835771
  C        13.8495293697        3.5663701461        3.5819643059
  H        13.8184370505        3.9100976193        2.4990366861
  C        12.3799239005        3.4390390784        3.8322101374
  H        11.9431394831        2.5631274098        3.4386840380
  H        12.1501942707        3.2686044947        4.8804426014
  C        11.6106984902        4.6467477879        3.3114395671
  H        11.8703941211        4.7605792552        2.2351172184
  C        11.8929354604        5.8448175752        4.0568116050
  O        12.3958487127        5.8452952284        5.3842392475
  O        11.5562419540        7.0155767190        3.6272914285
  C        10.1352894178        4.6093728210        3.5151840897
  H        10.0046749794        4.5836634735        4.6374126184
  H         9.6992249058        5.6394400479        3.2471226233
  C         9.5238556441        3.5467792008        2.6605145208
  H         9.8634330545        2.6404868731        3.0423395064
  C         9.9765955001        3.7128268385        1.1935740239
  O         9.7817041729        2.6657914663        0.5585707389
  O        10.4945249258        4.7532211636        0.7508882987
  C         8.0100644918        3.5608564894        2.8158876409
  H         7.7542943319        4.5647999750        2.3697580069
  H         7.6194712145        2.7568429933        2.1373372440
  C         7.2692180677        3.8906670948        4.0972404372
  H         7.6327112400        3.5106313419        4.9945233932
  C         7.3542440976        5.4234922348        4.1838904041
  O         6.9962207808        5.8987447122        3.0480866787
  O         7.7029136505        5.8547069127        5.3524886086
  C         5.7286727123        3.7334777665        4.0488008933
  H         5.3561653177        4.0389493190        3.0348719123
  H         5.3140244675        4.4034857654        4.7902913931
  C         5.2688885024        2.3057152560        4.3537904162
  H         6.0893066205        1.6278330626        3.9049332587
  C         5.4136946582        1.6168730327        5.7946320855
  O         5.9584855065        2.6207825943        6.5479126923
  O         5.1202097659        0.4211910571        6.0473662369
  C         3.9925014341        1.6496330849        3.7954820677
  H         4.0375317318        1.5918760020        2.7097903315
  H         3.8899541985        0.4619305344        4.0250959876
  C         2.8001718874        2.6105515624        4.2364763038
  H         3.0985196667        3.6625956353        4.1363961256
  C         1.6099887696        2.7518837304        3.1335604110
  O         1.9835846153        3.4217190840        2.0455492941
  O         0.3782747748        2.6276196200        3.6067132287
  C         2.2860089907        2.7152641503        5.7696184123
  H         2.5082794523        1.6819883831        6.2847474547
  H         2.5838094443        3.6597878092        6.0864356962
  H         1.1713575840        2.8123397479        5.5715546787
 Cu        19.9105189021        4.2118891186        6.9890760574
 Pb        13.3620325170        4.0156310325        6.3962351764
  O        20.8500977854        7.0019530023       10.5427047618
  H        20.7664799435        6.0515907948       10.2151950701
  H        20.7764521558        6.9840714637       11.5278281001
  O        18.6380567878        4.6282803186        9.0710717395
  H        19.5611166191        4.5639418265        9.1327884068
  H        18.5784205343        5.6516412523        9.0462273972
  O        15.0120979689        1.6551575911        7.6467313921
  H        14.8286466945        1.7079707139        8.6130038922
  H        14.7066996820        0.5018030573        7.3409280561
  O        12.1927809560        5.8017088469        8.2980724073
  H        12.4252175810        5.7470493567        9.2504126867
  H        12.0360687658        6.9402933655        8.1988781086
  O        19.5428296223        5.9136013057        7.0601165114
  H        19.8803737041        6.4105947062        7.8343610389
  H        19.6586058082        6.8397652582        6.4295135975
  O        21.1303690888        2.6230025638        6.7122981322
  H        22.1582939384        2.7201481454        6.5602146820
  H        21.0301204941        1.6802407214        6.9205566646
  O        18.0956651376        0.3933408495        4.9045952636
  H        17.9718928346       -0.7495776971        4.9468588386
  H        17.2681330255        0.4252726410        5.5322272181
  O        14.7886332487        5.8804221365        7.6599277561
  H        15.6300542846        5.7818384844        7.0863378260
  H        14.6834933367        6.9341022155        7.8132294636
  O        11.1619731956        1.5914259324        5.1886108941
  H        11.2716462516        0.4606019833        5.1563216304
  H        10.1581136659        1.6473083194        5.1240621047
  O        24.1100519281        4.7471977869        9.1279631000
  H        23.9935406748        4.5083970329        8.1519763328
  H        23.8000826304        5.6593859281        9.1275764364
  O         9.4560239885        4.5036458416        6.8848085684
  H         8.9234961532        4.0394416578        7.4711281577
  H         8.7836834704        4.6831581338        6.1150347963
  O        11.6744693685        8.0382029703        6.5441537371
  H        12.1346621818        8.9278862672        6.4087651375
  H        12.1125526147        7.1063123901        6.0085711912
  O        16.4630611860        5.7798663353        5.7454669794
  H        17.4545298576        5.6369842669        5.7837461427
  H        16.3396786281        6.8885467409        5.8800151948
  O        12.5637033819       -0.7778390791        7.6986965766
  H        11.6010876196       -0.8607923858        7.4494741473
  H        12.6304595652       -0.8701567831        8.6177002306
  O        19.3548627844        2.6130284643        9.1038655674
  H        19.0583022284        1.6208138962        9.0070995970
  H        20.3406695895        2.6705218578        9.3986431702
  O        20.4408461280        8.0437191622        5.3707289365
  H        20.0057433737        8.0533396875        4.4906142661
  H        20.7417012722        8.9843733618        5.6258021961
  O        14.2155965804        7.0634416747        3.2432437436
  H        14.8918364025        7.0197197090        2.4710836704
  H        14.2131926997        8.0685996868        3.3408483039
  O        11.7323796582        1.5521938786        8.9118820834
  H        11.6292747259        1.6204985290        9.8993178958
  H        10.7917024255        1.6274097417        8.6983684055
  O        14.2348657253        2.6838547441       10.4741681658
  H        14.1693335324        1.6828658669       10.5676587107
  H        15.1566023343        2.9924828229       10.6817460802
  O        16.2444928435        3.8010948026        9.2177360802
  H        17.1333574867        4.1210863985        8.9283653486
  H        15.6521499601        4.5462504798        8.9475387082
  O        14.3159465518        5.9659552078       10.5452136317
  H        14.0394100649        5.0490260835       10.1475620574
  H        14.5748901126        5.6993527326       11.4686558051
  O        21.4845226969        4.0242854134        9.6469863085
  H        21.8863563646        4.0890689197        8.6941266489
  H        22.2682204080        4.1290214382       10.2158067118
     166
 i =      141, time =       42.300, E =     -1043.8483325932
  C        27.7406202792        5.8544172985        6.3624108448
  O        28.0306251769        7.0105071932        6.8154382332
  O        28.4469773053        5.1884809769        5.5549569872
  C        26.3546619789        5.0555303388        6.6340304997
  H        26.3939699202        4.0473029039        6.3451829929
  H        26.0944805702        4.9738109482        7.7431144237
  C        25.3090141616        5.8924312628        5.9135681989
  H        24.2344756507        5.6496518548        6.0428626759
  H        25.3726210238        6.9833230678        6.2379064789
  C        25.4014169063        5.7898381342        4.2598804814
  H        26.4307236830        5.7289829937        3.9575845902
  C        25.0797197610        7.0259535541        3.2884945288
  O        24.6479268331        8.1072910688        3.5027484053
  O        25.4097000057        5.8441262661        1.9392085601
  C        24.3470069747        4.6433220598        3.8469416144
  H        24.3016429078        4.6375290131        2.6903302160
  H        24.7584943845        3.6789674496        4.2712041353
  C        22.8819966844        4.7375198378        4.3538844671
  H        22.4973745142        5.7599469987        4.1738242176
  C        22.7371966284        4.5338108639        5.7500528077
  O        21.9206424872        4.8787512193        6.6788172232
  O        23.4297590907        3.5179539637        6.2483090834
  C        21.8841279333        3.8434952638        3.4542913248
  H        22.4372810864        3.8523215580        2.5160692664
  H        21.7475649677        2.7121589388        3.6086412806
  C        20.5708244213        4.6931070969        3.2508983790
  H        20.3529316961        5.1655915930        4.2011116649
  C        20.8217519235        5.8842118990        2.3194162018
  O        21.3646363725        5.7883427863        1.1595471017
  O        20.3616208077        7.0329542069        2.7681762644
  C        19.0597924968        4.5857211274        2.7097843631
  H        18.9016057348        4.3984862129        1.6111543101
  H        18.7392125440        5.6673514939        2.8894720863
  C        18.5099149070        3.3868363259        3.4196248274
  H        19.1797099047        2.5662258480        3.0856744233
  C        18.5485871510        3.4762230829        4.8512272158
  O        18.2768501901        4.5835939887        5.3380391567
  O        18.5841547766        2.5876335117        5.7319953789
  C        17.0477668324        3.1044993163        3.2534251024
  H        16.8257232144        2.5918274813        2.3051244038
  H        16.6176997174        2.6154395307        4.1134902612
  C        16.2023293764        4.4177005074        3.1727821606
  H        16.8667326346        5.2933684999        3.4626716055
  C        15.9583774182        4.7061814453        1.6022195454
  O        16.3569176722        5.8536037687        1.5092580419
  O        15.3292137562        4.0108648082        0.6633977017
  C        14.8524062980        4.5841585976        4.0548003569
  H        15.1497901320        4.5434940355        5.1582203065
  H        14.5081344364        5.5580945554        3.8676288511
  C        14.2475387502        1.8011127190        3.8346479581
  O        14.3757933534        1.6150575448        2.5098769522
  O        14.4926718768        1.5185728825        5.1025238129
  C        13.8486103291        3.5685057434        3.5835032426
  H        13.8231215253        3.9163664381        2.5064130589
  C        12.3814159260        3.4396462820        3.8341196222
  H        11.9427095677        2.5663146555        3.4372809327
  H        12.1467701889        3.2697605762        4.8820610207
  C        11.6128376430        4.6478301221        3.3126679855
  H        11.8679558451        4.7668102496        2.2387794456
  C        11.8928959143        5.8443800556        4.0553348528
  O        12.3986709050        5.8400776579        5.3812351081
  O        11.5577780412        7.0124750462        3.6237913981
  C        10.1358964493        4.6099844646        3.5184460698
  H        10.0020620762        4.5801806828        4.6438704642
  H         9.6957473581        5.6435786449        3.2493356973
  C         9.5227378893        3.5498556476        2.6575846748
  H         9.8616990169        2.6444288891        3.0389965376
  C         9.9790033350        3.7158528716        1.1924767417
  O         9.7804586334        2.6675553148        0.5564332414
  O        10.4963481997        4.7572437295        0.7508122218
  C         8.0090333046        3.5617514636        2.8145694799
  H         7.7638567784        4.5717541559        2.3632840325
  H         7.6163787596        2.7676009793        2.1404988009
  C         7.2710246004        3.8916250996        4.0967342562
  H         7.6322236010        3.5097573125        4.9935952656
  C         7.3532571597        5.4252425509        4.1832874482
  O         6.9938875493        5.8974170799        3.0458242966
  O         7.7017135366        5.8537181430        5.3515187785
  C         5.7287027263        3.7301345881        4.0503435649
  H         5.3478450511        4.0486916452        3.0345681098
  H         5.3150035067        4.4070716015        4.7961503406
  C         5.2693850287        2.3043775096        4.3552955398
  H         6.0917010566        1.6267124907        3.9083938064
  C         5.4121905318        1.6150295659        5.7948469409
  O         5.9568774492        2.6226397018        6.5463970918
  O         5.1218668629        0.4204435034        6.0463734595
  C         3.9923211343        1.6492090139        3.7952014854
  H         4.0390362066        1.6011933601        2.7065663167
  H         3.8810047494        0.4613069580        4.0277286641
  C         2.8012672121        2.6159137721        4.2355085361
  H         3.0987031523        3.6784800602        4.1395627088
  C         1.6084565919        2.7522577399        3.1329247693
  O         1.9836414895        3.4212941770        2.0447189768
  O         0.3774953248        2.6275433473        3.6055597522
  C         2.2859795819        2.7179868774        5.7669097200
  H         2.5134682471        1.6900308543        6.2808253194
  H         2.5720060671        3.6694650858        6.0878073546
  H         1.1691401766        2.8031430745        5.5668847952
 Cu        19.9107422843        4.2103117409        6.9893155189
 Pb        13.3626018975        4.0160621999        6.3961355543
  O        20.8496297495        6.9973667461       10.5413270597
  H        20.7662376920        6.0511671149       10.2242368140
  H        20.7771125717        6.9757453833       11.5273291460
  O        18.6355660952        4.6258463321        9.0753364632
  H        19.5615635545        4.5642046457        9.1339901894
  H        18.5726728387        5.6432578926        9.0614577261
  O        15.0138437157        1.6592840325        7.6467019075
  H        14.8206436380        1.6929725969        8.6183182834
  H        14.7078658452        0.4960831718        7.3431967585
  O        12.1948346867        5.7934114695        8.3003918781
  H        12.4182628525        5.7425875708        9.2578672428
  H        12.0340104894        6.9374907408        8.2075005906
  O        19.5401015720        5.9149626327        7.0601821628
  H        19.8719906051        6.4007601147        7.8349230256
  H        19.6651475401        6.8392834031        6.4239289528
  O        21.1308392205        2.6240069884        6.7124113091
  H        22.1656758942        2.7183160858        6.5673620037
  H        21.0243188920        1.6788994661        6.9056485664
  O        18.0920598593        0.3929214401        4.9021469404
  H        17.9750377834       -0.7483339027        4.9421136547
  H        17.2778803213        0.4293850580        5.5381082463
  O        14.7876314175        5.8792484291        7.6591783922
  H        15.6345917206        5.7778179471        7.0856274854
  H        14.6826611249        6.9285765379        7.8143449851
  O        11.1597435701        1.5940240375        5.1923697068
  H        11.2739482197        0.4647699062        5.1579548484
  H        10.1541788781        1.6421935245        5.1178706884
  O        24.1127010006        4.7424382144        9.1296315089
  H        23.9866072736        4.4959773445        8.1454239446
  H        23.7905724884        5.6516409551        9.1301317598
  O         9.4561731491        4.5054156491        6.8849821855
  H         8.9164832022        4.0487314164        7.4755117836
  H         8.7752912444        4.6977982959        6.1308489366
  O        11.6741114244        8.0434642826        6.5463827658
  H        12.1514842423        8.9305463344        6.4304902283
  H        12.0985253920        7.1118252674        6.0086675136
  O        16.4642766754        5.7796177042        5.7451877511
  H        17.4607659586        5.6374105689        5.7825177225
  H        16.3343221810        6.8903635928        5.8888962626
  O        12.5661128090       -0.7835704755        7.6981578020
  H        11.6117537877       -0.8598240904        7.4588143896
  H        12.6346088731       -0.8526778830        8.6200259212
  O        19.3531645738        2.6179268662        9.1049490654
  H        19.0768270305        1.6153052825        9.0010580006
  H        20.3428429387        2.6746997321        9.3951369496
  O        20.4373392291        8.0493845388        5.3722119289
  H        19.9997915141        8.0559221736        4.4969109876
  H        20.7483476820        8.9901393557        5.6210036913
  O        14.2159971152        7.0646465251        3.2399596365
  H        14.8964182360        7.0198194482        2.4732714600
  H        14.2263443122        8.0720070431        3.3491004575
  O        11.7276234158        1.5520003798        8.9115745221
  H        11.6215294821        1.6229754741        9.8964454140
  H        10.7839234253        1.6302666446        8.6960674730
  O        14.2376418151        2.6888484595       10.4798206113
  H        14.1526707478        1.6838596994       10.5635484260
  H        15.1565951279        2.9823173531       10.6817322190
  O        16.2452392684        3.8014416154        9.2159400780
  H        17.1339534281        4.1211297971        8.9436007674
  H        15.6557141069        4.5525688650        8.9395999305
  O        14.3148383526        5.9678415924       10.5489224244
  H        14.0280779877        5.0515447327       10.1617667804
  H        14.5792150581        5.7013311188       11.4737165931
  O        21.4835894304        4.0261791420        9.6489335832
  H        21.8819644472        4.0867833269        8.6933931079
  H        22.2676227512        4.1481538556       10.2100077549
     166
 i =      142, time =       42.600, E =     -1043.8548792153
  C        27.7388835323        5.8536799667        6.3608591075
  O        28.0290020464        7.0111618955        6.8119350033
  O        28.4502892618        5.1868941363        5.5565525307
  C        26.3579860867        5.0544229161        6.6325404667
  H        26.3915227397        4.0407957839        6.3487636927
  H        26.0921257725        4.9695322403        7.7470758187
  C        25.3111061227        5.8947179065        5.9140012448
  H        24.2325598045        5.6468901258        6.0482989155
  H        25.3786653070        6.9743167539        6.2374416570
  C        25.4013998067        5.7917541577        4.2621823648
  H        26.4277751248        5.7340838649        3.9622985208
  C        25.0803690526        7.0251701964        3.2903791622
  O        24.6505320113        8.1058530696        3.4984895796
  O        25.4077338218        5.8465955524        1.9430591899
  C        24.3483288725        4.6436902316        3.8492208992
  H        24.3046331996        4.6398436212        2.6851325371
  H        24.7557269824        3.6739597147        4.2635256167
  C        22.8843809152        4.7373839463        4.3552462738
  H        22.5110985401        5.7535804035        4.1763990094
  C        22.7384059045        4.5337585200        5.7477794964
  O        21.9242496043        4.8760825541        6.6783233823
  O        23.4339671563        3.5212054838        6.2491655380
  C        21.8833651178        3.8343389080        3.4543885317
  H        22.4482942065        3.8502785280        2.5115443600
  H        21.7504476510        2.7147263124        3.6047308602
  C        20.5716395569        4.6908980275        3.2500248742
  H        20.3523910909        5.1584181605        4.2063667055
  C        20.8223607287        5.8845033699        2.3208890296
  O        21.3656589591        5.7883075816        1.1613838869
  O        20.3604659471        7.0345212997        2.7659439532
  C        19.0577931683        4.5891393044        2.7100018612
  H        18.8990492276        4.3989829163        1.6124312059
  H        18.7361295130        5.6590192794        2.8964331261
  C        18.5080118243        3.3897144363        3.4139449901
  H        19.1766973234        2.5648170926        3.0798196701
  C        18.5501770373        3.4764353615        4.8446383963
  O        18.2741435931        4.5833078426        5.3419485170
  O        18.5831763661        2.5918459210        5.7346843487
  C        17.0446518289        3.1029858097        3.2545985660
  H        16.8199413593        2.5917228408        2.3055939167
  H        16.6165120545        2.6154918098        4.1132162597
  C        16.2018109372        4.4202185711        3.1716170217
  H        16.8619361120        5.2910809328        3.4677914614
  C        15.9576370487        4.7060215643        1.5990390577
  O        16.3578803556        5.8534740290        1.5049980771
  O        15.3298201670        4.0090124089        0.6616939141
  C        14.8517684767        4.5854362391        4.0559534922
  H        15.1474355180        4.5372728776        5.1490712627
  H        14.5058502256        5.5593710795        3.8660897991
  C        14.2495648959        1.7981524770        3.8315921494
  O        14.3780589091        1.6022957943        2.5069195257
  O        14.4916375647        1.5198823427        5.0990907804
  C        13.8478240853        3.5698474872        3.5855958662
  H        13.8273297713        3.9203389811        2.5128857580
  C        12.3822826278        3.4407618058        3.8359875854
  H        11.9424429357        2.5684051806        3.4349297301
  H        12.1438599527        3.2720463728        4.8832499997
  C        11.6151231775        4.6486275030        3.3138915061
  H        11.8642469322        4.7743753415        2.2439111375
  C        11.8931450270        5.8439476664        4.0541198927
  O        12.4012591303        5.8346388733        5.3779295029
  O        11.5588178311        7.0095883181        3.6199679463
  C        10.1358235696        4.6112379278        3.5212529445
  H        10.0003006055        4.5790793140        4.6524234799
  H         9.6943906355        5.6472371117        3.2524220805
  C         9.5216746826        3.5525619382        2.6550941079
  H         9.8586556844        2.6464284874        3.0355742479
  C         9.9811114906        3.7186075179        1.1912631480
  O         9.7790205605        2.6692727644        0.5541860284
  O        10.4979057730        4.7612257363        0.7513453275
  C         8.0077167480        3.5627441828        2.8131149155
  H         7.7745508034        4.5775648870        2.3568487469
  H         7.6112880954        2.7753349305        2.1422597027
  C         7.2723612559        3.8924801625        4.0969043522
  H         7.6350375846        3.5088728944        4.9937510222
  C         7.3519332964        5.4266171101        4.1824861442
  O         6.9921871793        5.8964401524        3.0437621422
  O         7.7008110899        5.8530354586        5.3510650757
  C         5.7293001703        3.7265695508        4.0516052378
  H         5.3389518337        4.0582458650        3.0341996432
  H         5.3119627160        4.4103660573        4.7994577653
  C         5.2699127952        2.3037070462        4.3569934998
  H         6.0948050807        1.6282258103        3.9106034432
  C         5.4108717965        1.6125879815        5.7957635316
  O         5.9559207800        2.6236619466        6.5453571598
  O         5.1235198395        0.4194193976        6.0452260944
  C         3.9919672097        1.6482568693        3.7953353227
  H         4.0394640934        1.6105808564        2.7018719044
  H         3.8736611178        0.4614199774        4.0305025869
  C         2.8022203743        2.6215051392        4.2345317127
  H         3.1017218157        3.6939883763        4.1401007572
  C         1.6068789032        2.7531249412        3.1330017371
  O         1.9837175385        3.4207303327        2.0428694517
  O         0.3768581835        2.6272732196        3.6043679037
  C         2.2862483631        2.7205351092        5.7640614590
  H         2.5163113787        1.6976228521        6.2775729570
  H         2.5606591479        3.6814641278        6.0910118678
  H         1.1668152406        2.7957108624        5.5636011550
 Cu        19.9113304518        4.2087902824        6.9892761681
 Pb        13.3631057040        4.0165229426        6.3960050284
  O        20.8488680306        6.9923499397       10.5405000230
  H        20.7652961572        6.0506291783       10.2349487886
  H        20.7797756183        6.9666556228       11.5257343618
  O        18.6333415595        4.6242195450        9.0792856345
  H        19.5672031215        4.5647272957        9.1358418259
  H        18.5669067412        5.6347721597        9.0763619617
  O        15.0155868731        1.6626417420        7.6464276761
  H        14.8140746406        1.6791309986        8.6230500314
  H        14.7081500978        0.4910308292        7.3469658273
  O        12.1959118204        5.7853743834        8.3031437080
  H        12.4131293667        5.7385406972        9.2644655107
  H        12.0309668966        6.9329943467        8.2159911626
  O        19.5370627471        5.9160567805        7.0599935106
  H        19.8634530953        6.3925660459        7.8382596750
  H        19.6730482817        6.8391777053        6.4209963227
  O        21.1305533339        2.6250931839        6.7120644286
  H        22.1719117481        2.7172676109        6.5739672638
  H        21.0178342455        1.6769430375        6.8909681035
  O        18.0886126523        0.3922314827        4.9001044252
  H        17.9813409916       -0.7468922616        4.9343795856
  H        17.2858917428        0.4327990634        5.5457553083
  O        14.7864144687        5.8780323498        7.6586187989
  H        15.6375948112        5.7730067907        7.0862346943
  H        14.6802520472        6.9213197199        7.8139686444
  O        11.1576154456        1.5968203649        5.1960050981
  H        11.2778184404        0.4719559364        5.1604392991
  H        10.1507554356        1.6366191136        5.1095521116
  O        24.1155244389        4.7374706657        9.1308645197
  H        23.9798120024        4.4821561824        8.1390773820
  H        23.7820112635        5.6465432334        9.1329014909
  O         9.4567505691        4.5071221026        6.8849686343
  H         8.9059321622        4.0580393127        7.4815979211
  H         8.7646160392        4.7123349896        6.1476614787
  O        11.6735498088        8.0485006792        6.5480251113
  H        12.1688082929        8.9334893168        6.4531830920
  H        12.0840411412        7.1142143792        6.0062326685
  O        16.4650232988        5.7797785229        5.7445806438
  H        17.4679050609        5.6386788444        5.7796183915
  H        16.3291754572        6.8902750544        5.8956081249
  O        12.5683990378       -0.7903530901        7.6982548774
  H        11.6228420555       -0.8568247691        7.4670785946
  H        12.6381698520       -0.8370052067        8.6229893450
  O        19.3516161206        2.6225258813        9.1055867823
  H        19.0970543624        1.6127161162        8.9966373096
  H        20.3428222527        2.6754869097        9.3905237897
  O        20.4342055895        8.0550146446        5.3738908272
  H        19.9929434721        8.0596605391        4.5024417170
  H        20.7564605434        8.9947016088        5.6169583631
  O        14.2173384637        7.0655074075        3.2366057842
  H        14.9018353389        7.0202220105        2.4760331956
  H        14.2376160461        8.0724111963        3.3576155432
  O        11.7221333508        1.5524321507        8.9116469646
  H        11.6147781015        1.6246969675        9.8960732093
  H        10.7768872623        1.6326676757        8.6928796306
  O        14.2400704759        2.6940461070       10.4858190955
  H        14.1384145356        1.6856625763       10.5591578040
  H        15.1560082883        2.9697318016       10.6819762677
  O        16.2456028936        3.8011877073        9.2146583061
  H        17.1338395577        4.1215939342        8.9575304458
  H        15.6549184218        4.5556742154        8.9341331852
  O        14.3138657187        5.9693899434       10.5522689336
  H        14.0196939533        5.0560707452       10.1737030937
  H        14.5834409956        5.7030529851       11.4753128669
  O        21.4833594673        4.0286080549        9.6504998291
  H        21.8766208435        4.0823423495        8.6933163924
  H        22.2686265621        4.1671533474       10.2015044442
     166
 i =      143, time =       42.900, E =     -1043.8599663176
  C        27.7373402414        5.8530468186        6.3597074757
  O        28.0273657164        7.0119908534        6.8087777642
  O        28.4540489207        5.1845933713        5.5578955878
  C        26.3618907290        5.0526181179        6.6307812158
  H        26.3892516761        4.0333464660        6.3526338094
  H        26.0899662528        4.9646365686        7.7518749306
  C        25.3128724030        5.8965434693        5.9139779376
  H        24.2289015365        5.6430703214        6.0554023659
  H        25.3849989728        6.9654518692        6.2357472668
  C        25.4013688939        5.7930083171        4.2646245312
  H        26.4277718849        5.7373725630        3.9691551376
  C        25.0815193402        7.0242557983        3.2921647333
  O        24.6533747062        8.1042988097        3.4942529856
  O        25.4060560776        5.8494864401        1.9467099773
  C        24.3496473839        4.6439564270        3.8510880953
  H        24.3109055208        4.6434003775        2.6818554539
  H        24.7557976641        3.6693986619        4.2583697825
  C        22.8864634108        4.7362740080        4.3562451384
  H        22.5241450379        5.7482096810        4.1793578040
  C        22.7402516485        4.5334918226        5.7461798370
  O        21.9287234043        4.8734039849        6.6772979764
  O        23.4382023870        3.5243224128        6.2495563717
  C        21.8823508497        3.8257822913        3.4540183619
  H        22.4587556074        3.8517664653        2.5075361430
  H        21.7551133310        2.7167544993        3.6011330990
  C        20.5728803386        4.6886618883        3.2491473544
  H        20.3507463668        5.1523742542        4.2104726266
  C        20.8232868466        5.8847497987        2.3218916262
  O        21.3670117635        5.7893647443        1.1632053292
  O        20.3593454780        7.0359181350        2.7641275351
  C        19.0562579587        4.5930674448        2.7102503780
  H        18.8994459444        4.4014457227        1.6136024150
  H        18.7336026902        5.6484731365        2.9039730033
  C        18.5061401226        3.3930449853        3.4081297397
  H        19.1735473862        2.5670505868        3.0735758426
  C        18.5518759565        3.4762562958        4.8387665502
  O        18.2715473808        4.5835216900        5.3459879781
  O        18.5825633673        2.5957226112        5.7364382741
  C        17.0415432027        3.1020576043        3.2556151929
  H        16.8136696402        2.5931391390        2.3043464166
  H        16.6175253169        2.6187270571        4.1122403149
  C        16.2015448327        4.4235380460        3.1711115104
  H        16.8538912040        5.2870865872        3.4709019197
  C        15.9566766274        4.7059893269        1.5955736417
  O        16.3591317295        5.8531492922        1.5002261688
  O        15.3301921073        4.0070601698        0.6593687816
  C        14.8520769789        4.5866684297        4.0566448088
  H        15.1455191557        4.5335018926        5.1401861089
  H        14.5035826274        5.5645936003        3.8648909714
  C        14.2517510894        1.7950466752        3.8279715617
  O        14.3806786435        1.5900224178        2.5039733066
  O        14.4910200659        1.5204615854        5.0951215668
  C        13.8473089840        3.5709719438        3.5874769998
  H        13.8321857176        3.9221218805        2.5181605088
  C        12.3829357044        3.4423018730        3.8380124335
  H        11.9415051283        2.5710348160        3.4300191099
  H        12.1408844275        3.2748945328        4.8873864959
  C        11.6174550154        4.6490768273        3.3156429628
  H        11.8614747250        4.7815575277        2.2492824162
  C        11.8932758473        5.8438965391        4.0530719444
  O        12.4042475887        5.8291317158        5.3748897500
  O        11.5595889350        7.0072474767        3.6166818296
  C        10.1365402463        4.6125603994        3.5243533589
  H         9.9992146919        4.5777188764        4.6589393994
  H         9.6924251420        5.6496776626        3.2545438257
  C         9.5210355944        3.5553906878        2.6527589943
  H         9.8574206839        2.6468680169        3.0328758267
  C         9.9827045853        3.7219599330        1.1908394596
  O         9.7779225080        2.6714521144        0.5520478438
  O        10.4994525994        4.7645159843        0.7515977413
  C         8.0059865983        3.5636228430        2.8116503155
  H         7.7836128990        4.5807484403        2.3515234899
  H         7.6071218223        2.7824512009        2.1449093771
  C         7.2732191657        3.8931306126        4.0969897816
  H         7.6378738062        3.5085001393        4.9940143312
  C         7.3498696464        5.4283878755        4.1816740221
  O         6.9905587477        5.8956660074        3.0424140310
  O         7.7001234973        5.8521720683        5.3506437726
  C         5.7287487739        3.7227081476        4.0528038289
  H         5.3329803315        4.0671722164        3.0357252569
  H         5.3113491328        4.4126654120        4.8024031814
  C         5.2700006588        2.3029884473        4.3576782408
  H         6.0979568352        1.6297537367        3.9129642546
  C         5.4098526004        1.6107109799        5.7964121283
  O         5.9550464958        2.6244603316        6.5445631135
  O         5.1243987548        0.4182808148        6.0445575147
  C         3.9912305322        1.6468310409        3.7953021365
  H         4.0391724072        1.6171143720        2.6993838928
  H         3.8667774544        0.4596284050        4.0333771961
  C         2.8030435465        2.6272631633        4.2331265761
  H         3.1063889133        3.7080622067        4.1394141280
  C         1.6049461882        2.7533792496        3.1324255502
  O         1.9844512024        3.4200970543        2.0406318485
  O         0.3759291012        2.6267793882        3.6029497475
  C         2.2862665119        2.7224332679        5.7607181545
  H         2.5177103142        1.7031114425        6.2726823490
  H         2.5479259955        3.6942587966        6.0945042868
  H         1.1649482922        2.7870987779        5.5614299951
 Cu        19.9117856970        4.2071932663        6.9892504470
 Pb        13.3635686408        4.0170031589        6.3958229876
  O        20.8473144661        6.9866834484       10.5397462252
  H        20.7654190637        6.0516967046       10.2453903582
  H        20.7852086664        6.9602359850       11.5277836164
  O        18.6309926619        4.6223519424        9.0831704457
  H        19.5756224497        4.5647323686        9.1358441047
  H        18.5621404940        5.6266822033        9.0927403898
  O        15.0171725353        1.6658648127        7.6460458173
  H        14.8085187052        1.6631917820        8.6266607103
  H        14.7081247531        0.4863768979        7.3506567802
  O        12.1969702553        5.7776837365        8.3061832645
  H        12.4065462558        5.7355928205        9.2712926200
  H        12.0305851622        6.9269218670        8.2219707520
  O        19.5345660343        5.9171181187        7.0602864581
  H        19.8551984973        6.3837311938        7.8421337075
  H        19.6814773665        6.8394225588        6.4153640081
  O        21.1307582724        2.6261853261        6.7122859528
  H        22.1770822766        2.7194536128        6.5803377082
  H        21.0121892854        1.6749197200        6.8763173494
  O        18.0847055983        0.3914162444        4.8978829214
  H        17.9851497859       -0.7463109299        4.9275864920
  H        17.2969927132        0.4358849287        5.5522028628
  O        14.7854900206        5.8766888698        7.6583369549
  H        15.6388139561        5.7703038614        7.0899450350
  H        14.6804381240        6.9144555607        7.8133992077
  O        11.1551735408        1.5991465973        5.1994265322
  H        11.2800917589        0.4799236910        5.1634683728
  H        10.1482652762        1.6293425703        5.1024283257
  O        24.1179196104        4.7326474967        9.1315947487
  H        23.9733915064        4.4710280435        8.1346656199
  H        23.7735940368        5.6453066918        9.1339698932
  O         9.4572532890        4.5089855270        6.8849908055
  H         8.8942758932        4.0680906749        7.4886551753
  H         8.7520702014        4.7250586638        6.1660109637
  O        11.6733832513        8.0537744224        6.5501506807
  H        12.1862572724        8.9366498219        6.4736099621
  H        12.0705957825        7.1153104689        6.0066904812
  O        16.4663229130        5.7809946796        5.7434741091
  H        17.4739830703        5.6413723046        5.7767414867
  H        16.3215575648        6.8896138329        5.8995024959
  O        12.5705103462       -0.7975012409        7.6977145156
  H        11.6337764069       -0.8533818840        7.4774549365
  H        12.6445262413       -0.8200943078        8.6270744113
  O        19.3502637663        2.6276583023        9.1061903260
  H        19.1180708030        1.6119181481        8.9941665593
  H        20.3420632143        2.6785573797        9.3873467496
  O        20.4311031455        8.0601513092        5.3752380298
  H        19.9854563569        8.0623167653        4.5071161571
  H        20.7648590450        8.9986325942        5.6090183522
  O        14.2190058711        7.0657419375        3.2333142664
  H        14.9052466029        7.0221024705        2.4793873807
  H        14.2477571678        8.0721811676        3.3667107747
  O        11.7169193700        1.5531512338        8.9117002185
  H        11.6081241874        1.6250715322        9.8963480195
  H        10.7700628224        1.6339135317        8.6884191053
  O        14.2421725974        2.6993131720       10.4917874761
  H        14.1242268350        1.6902597700       10.5537739948
  H        15.1555778170        2.9579219635       10.6841265825
  O        16.2456761245        3.8010957468        9.2134525057
  H        17.1316532669        4.1212166279        8.9696581459
  H        15.6532058454        4.5576121607        8.9269448170
  O        14.3125295959        5.9705231992       10.5562699604
  H        14.0111019615        5.0611801134       10.1834640538
  H        14.5886991974        5.7057176977       11.4782371144
  O        21.4826766593        4.0307675615        9.6519345433
  H        21.8703574152        4.0777758424        8.6930966179
  H        22.2692157589        4.1895318103       10.1947876378
     166
 i =      144, time =       43.200, E =     -1043.8656976192
  C        27.7356665007        5.8526053476        6.3585705224
  O        28.0249111977        7.0123276620        6.8061882058
  O        28.4575733608        5.1828594875        5.5591873183
  C        26.3663985419        5.0509943958        6.6295006940
  H        26.3854982298        4.0264471498        6.3551363335
  H        26.0899994435        4.9624450115        7.7523668905
  C        25.3147082902        5.8980423422        5.9134139703
  H        24.2235771499        5.6412303788        6.0610569019
  H        25.3912956842        6.9559196928        6.2343039463
  C        25.4012721706        5.7949871360        4.2671560742
  H        26.4270731861        5.7400886384        3.9744734304
  C        25.0827898553        7.0232706255        3.2941254280
  O        24.6563554440        8.1028699777        3.4896012459
  O        25.4042538779        5.8524502447        1.9507922370
  C        24.3514536272        4.6446704131        3.8531293354
  H        24.3179056500        4.6479070094        2.6805062768
  H        24.7542003508        3.6641937445        4.2533560151
  C        22.8890315137        4.7363089612        4.3579526940
  H        22.5378405223        5.7434516043        4.1816039189
  C        22.7418634915        4.5327182291        5.7451901042
  O        21.9324880913        4.8710646771        6.6767354646
  O        23.4421230403        3.5277142697        6.2497060206
  C        21.8808866659        3.8174192439        3.4537575958
  H        22.4671323525        3.8544536727        2.5040229991
  H        21.7598000715        2.7200515397        3.5997295714
  C        20.5736089092        4.6859960131        3.2478231629
  H        20.3507479767        5.1463503659        4.2172856547
  C        20.8245423173        5.8848985633        2.3224603889
  O        21.3682551664        5.7898043389        1.1648741174
  O        20.3583904012        7.0378166977        2.7617175066
  C        19.0550218312        4.5969610311        2.7107072613
  H        18.8998523223        4.4056844632        1.6153142981
  H        18.7309843511        5.6380933408        2.9113618022
  C        18.5044358942        3.3965558611        3.4030358468
  H        19.1690391615        2.5685923176        3.0678149719
  C        18.5535449735        3.4752838141        4.8326366378
  O        18.2696570293        4.5844308354        5.3501853899
  O        18.5819423214        2.5999946232        5.7380576831
  C        17.0380456339        3.1011804140        3.2568758915
  H        16.8089974642        2.5958181378        2.3010479498
  H        16.6186126238        2.6209496723        4.1120491254
  C        16.2012767775        4.4269837955        3.1703695646
  H        16.8458133325        5.2816325301        3.4761331943
  C        15.9554131503        4.7047059708        1.5928758156
  O        16.3601041993        5.8530273313        1.4958441932
  O        15.3307514422        4.0048738282        0.6569897128
  C        14.8521369327        4.5874660006        4.0571276854
  H        15.1447589634        4.5295174747        5.1333811878
  H        14.4996745388        5.5733367663        3.8627040830
  C        14.2537765570        1.7917668549        3.8247198075
  O        14.3835365630        1.5780027366        2.5014764959
  O        14.4903702865        1.5213467051        5.0906592549
  C        13.8476335000        3.5718388379        3.5884157937
  H        13.8358655245        3.9216344413        2.5244888329
  C        12.3839968145        3.4437033718        3.8403062594
  H        11.9416793794        2.5723995184        3.4242352093
  H        12.1353040786        3.2781365668        4.8906097613
  C        11.6199174875        4.6492011858        3.3175994968
  H        11.8574580028        4.7852717976        2.2558596504
  C        11.8942394104        5.8440594955        4.0525800969
  O        12.4071700371        5.8230101391        5.3722954085
  O        11.5605742458        7.0057563009        3.6133628425
  C        10.1364068585        4.6145147112        3.5271972821
  H         9.9960516491        4.5779179364        4.6640498407
  H         9.6914324046        5.6501447393        3.2550364306
  C         9.5209560819        3.5578958051        2.6508895270
  H         9.8549623485        2.6477393914        3.0312219446
  C         9.9836253380        3.7251995742        1.1908770468
  O         9.7771656738        2.6733457249        0.5492486104
  O        10.5012150618        4.7680518384        0.7522465023
  C         8.0032642122        3.5641574469        2.8108115797
  H         7.7918254434        4.5825387196        2.3427937292
  H         7.6050803413        2.7896229435        2.1464813281
  C         7.2740751464        3.8940841777        4.0965218259
  H         7.6426667006        3.5034502407        4.9964478915
  C         7.3478064616        5.4305848977        4.1809186676
  O         6.9894491310        5.8944164016        3.0413375350
  O         7.6995496043        5.8512533430        5.3497520501
  C         5.7281746328        3.7192934984        4.0528501161
  H         5.3278509855        4.0756606274        3.0412941730
  H         5.3100770253        4.4156590880        4.8047622725
  C         5.2699667616        2.3022722179        4.3589104321
  H         6.1020236699        1.6322530492        3.9146336638
  C         5.4095109232        1.6090080201        5.7980776714
  O         5.9541082199        2.6254869424        6.5436247530
  O         5.1254627650        0.4168689951        6.0446121194
  C         3.9906459648        1.6461174330        3.7954134601
  H         4.0399637514        1.6244217721        2.6982139379
  H         3.8611425143        0.4602954066        4.0348475699
  C         2.8031431487        2.6325876341        4.2312622096
  H         3.1115546620        3.7192896857        4.1381937191
  C         1.6025024510        2.7536881765        3.1316655731
  O         1.9855027376        3.4190468005        2.0383317308
  O         0.3757384447        2.6262257563        3.6019356940
  C         2.2853896850        2.7238776505        5.7570028386
  H         2.5193970052        1.7079008792        6.2667665351
  H         2.5337690586        3.7071370365        6.0996307710
  H         1.1669146640        2.7776325863        5.5584610649
 Cu        19.9119535012        4.2051549422        6.9891089797
 Pb        13.3638254488        4.0175162443        6.3956972392
  O        20.8457304463        6.9809638760       10.5386408290
  H        20.7661647247        6.0518347624       10.2560652149
  H        20.7921931502        6.9520229221       11.5314613922
  O        18.6280826748        4.6206676970        9.0873676334
  H        19.5840437764        4.5662634697        9.1351543033
  H        18.5552840331        5.6179903033        9.1056999789
  O        15.0184367357        1.6678277384        7.6456743624
  H        14.8058095606        1.6450940468        8.6293525691
  H        14.7104113137        0.4815135267        7.3541789993
  O        12.1977255338        5.7702101226        8.3092550159
  H        12.4010600639        5.7323522089        9.2753152694
  H        12.0319050651        6.9200138446        8.2290234822
  O        19.5321531924        5.9177625334        7.0600381488
  H        19.8460902130        6.3758391124        7.8481678682
  H        19.6886180834        6.8394879858        6.4068873468
  O        21.1317898082        2.6271945148        6.7119520557
  H        22.1803607964        2.7231815446        6.5884313295
  H        21.0049254710        1.6671207089        6.8632723647
  O        18.0805822336        0.3899293040        4.8961772503
  H        17.9891918996       -0.7450342500        4.9210003800
  H        17.3110427468        0.4390439706        5.5575424256
  O        14.7851284265        5.8748168056        7.6579835362
  H        15.6393386517        5.7692523430        7.0903196895
  H        14.6789062255        6.9125269177        7.8099969394
  O        11.1528418415        1.6009706458        5.2030993400
  H        11.2823112983        0.4876272214        5.1669637312
  H        10.1456297714        1.6219655678        5.0956593077
  O        24.1203129354        4.7285745998        9.1320894722
  H        23.9655095929        4.4593220361        8.1340032249
  H        23.7653578527        5.6447874543        9.1371469182
  O         9.4578001989        4.5109928456        6.8844411021
  H         8.8815169183        4.0770578888        7.4967842240
  H         8.7436926474        4.7393312036        6.1840699167
  O        11.6733653557        8.0595206990        6.5525900330
  H        12.2035537848        8.9402687537        6.4909279409
  H        12.0563690971        7.1149312499        6.0062461342
  O        16.4675123424        5.7825796253        5.7430242955
  H        17.4779125446        5.6434403855        5.7739731400
  H        16.3140229210        6.8882498511        5.9005584395
  O        12.5726092426       -0.8051897546        7.6968797763
  H        11.6437378937       -0.8494920659        7.4878784608
  H        12.6508055165       -0.8040886912        8.6339626593
  O        19.3491957906        2.6315903965        9.1068010105
  H        19.1393553418        1.6109638179        8.9906093545
  H        20.3404276939        2.6831987976        9.3830590179
  O        20.4282747175        8.0648536639        5.3768597389
  H        19.9771913390        8.0661594200        4.5097694480
  H        20.7706216474        9.0005966276        5.6022921747
  O        14.2209561275        7.0652079012        3.2300674469
  H        14.9106225629        7.0244733075        2.4841431555
  H        14.2602900312        8.0695310959        3.3767402061
  O        11.7119543332        1.5544057212        8.9118052523
  H        11.6010085113        1.6247965782        9.8974096228
  H        10.7632004523        1.6336452022        8.6826029691
  O        14.2437926146        2.7044914255       10.4979645549
  H        14.1098462529        1.6966177408       10.5468598922
  H        15.1562963331        2.9481429727       10.6889796451
  O        16.2450125177        3.8001946250        9.2122736346
  H        17.1307359213        4.1216779043        8.9822473714
  H        15.6531195085        4.5593726061        8.9189701600
  O        14.3112814965        5.9707534516       10.5599920772
  H        13.9990047432        5.0660637909       10.1911338159
  H        14.5916625331        5.7102792429       11.4807084597
  O        21.4823084643        4.0326981413        9.6542916142
  H        21.8639259831        4.0736479344        8.6904966772
  H        22.2721389308        4.2124849293       10.1886633360
     166
 i =      145, time =       43.500, E =     -1043.8692148397
  C        27.7340074719        5.8517814054        6.3573056353
  O        28.0224569029        7.0130507797        6.8036716925
  O        28.4610384019        5.1813682375        5.5608487293
  C        26.3706373613        5.0495240548        6.6285780064
  H        26.3831980918        4.0195743313        6.3573010188
  H        26.0882535436        4.9624654214        7.7508491497
  C        25.3167847400        5.8995160541        5.9125552898
  H        24.2181331415        5.6414801395        6.0658463877
  H        25.3988399770        6.9463589019        6.2326408843
  C        25.4006237537        5.7969812536        4.2695121103
  H        26.4268823234        5.7428031655        3.9784186471
  C        25.0837395425        7.0211012303        3.2965669628
  O        24.6592560752        8.1007943343        3.4854631523
  O        25.4024431740        5.8563920637        1.9551163324
  C        24.3524599153        4.6452077199        3.8548794936
  H        24.3244687758        4.6533937782        2.6791018512
  H        24.7531150695        3.6582502095        4.2467351225
  C        22.8908732997        4.7358778046        4.3592891525
  H        22.5503427489        5.7381301040        4.1826164797
  C        22.7442211886        4.5313139407        5.7435919947
  O        21.9355586397        4.8696821059        6.6763298847
  O        23.4462711573        3.5312524070        6.2495276552
  C        21.8793530633        3.8099889805        3.4532819749
  H        22.4746916796        3.8591718218        2.5009678114
  H        21.7645457520        2.7240000800        3.5977365696
  C        20.5742190494        4.6838115275        3.2468395438
  H        20.3507893229        5.1380083719        4.2254927448
  C        20.8257128786        5.8850784418        2.3230472341
  O        21.3692303411        5.7902041060        1.1671336726
  O        20.3573010318        7.0390218956        2.7598654116
  C        19.0536820653        4.6009594564        2.7105967107
  H        18.8995138176        4.4096217893        1.6184799781
  H        18.7281818886        5.6272675974        2.9208878668
  C        18.5033551395        3.3993051422        3.3986776013
  H        19.1624004006        2.5696741736        3.0620308047
  C        18.5548601181        3.4738045412        4.8267036771
  O        18.2683799342        4.5857155406        5.3540344420
  O        18.5810386197        2.6036262666        5.7395822338
  C        17.0342040072        3.1004852585        3.2580078988
  H        16.8054227640        2.5992166057        2.2998104315
  H        16.6170299933        2.6236445537        4.1092040790
  C        16.2010394258        4.4300294753        3.1699674282
  H        16.8361484588        5.2753679375        3.4802778903
  C        15.9537925904        4.7027574460        1.5902427397
  O        16.3607882031        5.8529379105        1.4917660052
  O        15.3315807456        4.0029140322        0.6555385988
  C        14.8524723967        4.5888164647        4.0578846624
  H        15.1429053464        4.5286477263        5.1287374003
  H        14.4935520462        5.5818264145        3.8607501808
  C        14.2551412224        1.7875028131        3.8214243647
  O        14.3863700244        1.5660507825        2.4989047517
  O        14.4900841726        1.5222175442        5.0860810409
  C        13.8481643225        3.5724182645        3.5887741888
  H        13.8387357058        3.9184555331        2.5293729850
  C        12.3851901829        3.4452732007        3.8424594303
  H        11.9436044256        2.5746206136        3.4159844469
  H        12.1324915464        3.2816711976        4.8954202227
  C        11.6217362948        4.6499222681        3.3196145271
  H        11.8536237335        4.7870767162        2.2632889401
  C        11.8950761520        5.8453377257        4.0516506288
  O        12.4104654897        5.8174197507        5.3697886776
  O        11.5612877701        7.0043020072        3.6103995088
  C        10.1350405820        4.6165968866        3.5289772230
  H         9.9895977844        4.5768598826        4.6692211900
  H         9.6933390739        5.6514049878        3.2566414420
  C         9.5200163237        3.5609940190        2.6490645386
  H         9.8545832793        2.6480499723        3.0314242899
  C         9.9847472759        3.7276506004        1.1908940044
  O         9.7763491659        2.6752670597        0.5461527431
  O        10.5026824804        4.7711732560        0.7534850153
  C         8.0007949410        3.5650954202        2.8094936769
  H         7.8002432865        4.5816541731        2.3350448146
  H         7.6014480359        2.7957835105        2.1454325095
  C         7.2747545190        3.8946045845        4.0948986975
  H         7.6489291721        3.4980066466        5.0015228930
  C         7.3464619729        5.4329825536        4.1805285351
  O         6.9887509635        5.8934359159        3.0400279147
  O         7.6994631531        5.8502162713        5.3486935560
  C         5.7277587978        3.7155973171        4.0533396306
  H         5.3231239170        4.0825590123        3.0524064386
  H         5.3084220379        4.4175297930        4.8090729432
  C         5.2704102638        2.3013804338        4.3598094791
  H         6.1029684821        1.6369829215        3.9140481367
  C         5.4090858751        1.6082394785        5.7996596092
  O         5.9532439402        2.6261392143        6.5430090041
  O         5.1265711254        0.4149969095        6.0448801460
  C         3.9898905031        1.6458058796        3.7957464438
  H         4.0398259633        1.6316098141        2.6964885854
  H         3.8557500305        0.4608321199        4.0376378578
  C         2.8035265470        2.6377241578        4.2295590530
  H         3.1172346513        3.7273657278        4.1373100708
  C         1.5996808774        2.7540461407        3.1310673821
  O         1.9869244684        3.4176744871        2.0364201693
  O         0.3747744408        2.6259761968        3.6008468016
  C         2.2844249705        2.7249642665        5.7527500182
  H         2.5201966297        1.7126421758        6.2587417547
  H         2.5194628524        3.7191221327        6.1022000976
  H         1.1699008502        2.7678409893        5.5571423332
 Cu        19.9120060868        4.2033074621        6.9889762798
 Pb        13.3640804484        4.0180754234        6.3956458024
  O        20.8441042836        6.9755550997       10.5370238998
  H        20.7664716131        6.0514005952       10.2660558443
  H        20.7977178946        6.9440124976       11.5338276993
  O        18.6248245052        4.6191040962        9.0911434654
  H        19.5962063624        4.5694196920        9.1366090748
  H        18.5483006653        5.6110054187        9.1192663126
  O        15.0192454573        1.6697583834        7.6454025377
  H        14.8049298564        1.6314390262        8.6319050358
  H        14.7115912725        0.4774715813        7.3593320766
  O        12.1980241119        5.7625734765        8.3123959257
  H        12.3957076133        5.7295748059        9.2796259526
  H        12.0332477035        6.9135813631        8.2325323790
  O        19.5297015454        5.9185574956        7.0600439302
  H        19.8383857921        6.3696328224        7.8553058585
  H        19.6980967137        6.8383480339        6.3985008073
  O        21.1327865651        2.6282505521        6.7123688047
  H        22.1830739304        2.7284730122        6.5980706633
  H        20.9999229985        1.6572874524        6.8490703493
  O        18.0771016206        0.3876680278        4.8944775969
  H        17.9935952413       -0.7424672597        4.9138661390
  H        17.3223636110        0.4441215188        5.5644149351
  O        14.7846805559        5.8731768304        7.6570776209
  H        15.6406222603        5.7690699590        7.0892920526
  H        14.6767445128        6.9087533744        7.8045563994
  O        11.1503856649        1.6029512367        5.2065923189
  H        11.2862325904        0.4955430311        5.1696681206
  H        10.1434739342        1.6158082151        5.0887000189
  O        24.1224900760        4.7248611732        9.1326629305
  H        23.9564927667        4.4491157886        8.1360669797
  H        23.7602381775        5.6459940939        9.1383542221
  O         9.4576745278        4.5133038628        6.8841067836
  H         8.8663855415        4.0861053104        7.5057442759
  H         8.7354099726        4.7502690431        6.2027876794
  O        11.6733709090        8.0646370177        6.5545761958
  H        12.2202408739        8.9403862679        6.5051558949
  H        12.0404176387        7.1112185146        6.0071050136
  O        16.4690666909        5.7849326606        5.7426012474
  H        17.4837327012        5.6441463542        5.7720710656
  H        16.3072566717        6.8887326450        5.9012515913
  O        12.5745843129       -0.8131338153        7.6966473089
  H        11.6525662903       -0.8459393772        7.4970497958
  H        12.6559827382       -0.7890883566        8.6415749319
  O        19.3484045651        2.6343500229        9.1073191364
  H        19.1605039556        1.6120688794        8.9868983800
  H        20.3372116655        2.6867054012        9.3767835427
  O        20.4260600870        8.0703828830        5.3784960439
  H        19.9677463717        8.0682508333        4.5123784157
  H        20.7763577203        9.0045208455        5.5944270095
  O        14.2230035722        7.0653401145        3.2268593793
  H        14.9152326945        7.0271157825        2.4879941090
  H        14.2727740018        8.0675459614        3.3874272663
  O        11.7067939555        1.5561236240        8.9118563084
  H        11.5923995603        1.6258342422        9.8998835356
  H        10.7564322164        1.6324264664        8.6750223754
  O        14.2460022047        2.7096564362       10.5041452821
  H        14.0942031281        1.7022007447       10.5414426926
  H        15.1571518035        2.9369964504       10.6936481031
  O        16.2445737334        3.7990748290        9.2111700330
  H        17.1304528893        4.1252287414        8.9931560169
  H        15.6549247692        4.5631514326        8.9143519092
  O        14.3092129995        5.9708780509       10.5635893003
  H        13.9886158258        5.0718872742       10.2018865066
  H        14.5920064441        5.7133716555       11.4851252724
  O        21.4815763461        4.0345722225        9.6566407027
  H        21.8565583411        4.0711810296        8.6906788266
  H        22.2762886769        4.2352281346       10.1835954250
     166
 i =      146, time =       43.800, E =     -1043.8719137544
  C        27.7325227834        5.8503281536        6.3559670989
  O        28.0202990226        7.0135922033        6.8007829267
  O        28.4646665204        5.1801532068        5.5627820199
  C        26.3746883623        5.0485175490        6.6272477052
  H        26.3820652362        4.0147123280        6.3567691523
  H        26.0888569756        4.9613462440        7.7474106516
  C        25.3175862709        5.9001679164        5.9115766458
  H        24.2137749764        5.6423760217        6.0705964711
  H        25.4046677525        6.9360906988        6.2315749294
  C        25.3997151962        5.7990048153        4.2720498637
  H        26.4257644286        5.7437497698        3.9816575047
  C        25.0856446096        7.0189351079        3.2979342866
  O        24.6621056176        8.0990153550        3.4812790364
  O        25.4006791337        5.8601052696        1.9592647880
  C        24.3537092615        4.6462882256        3.8568078505
  H        24.3299872104        4.6581848833        2.6811515480
  H        24.7502872809        3.6519975443        4.2384671363
  C        22.8927677001        4.7349986645        4.3603822442
  H        22.5617723470        5.7309481876        4.1825665652
  C        22.7463285474        4.5300384733        5.7418471420
  O        21.9389950416        4.8681015421        6.6760918662
  O        23.4509344227        3.5350910509        6.2499963330
  C        21.8781383683        3.8031043831        3.4525928958
  H        22.4821107884        3.8607174266        2.4946944515
  H        21.7690871199        2.7289077731        3.5947912542
  C        20.5754958358        4.6812327347        3.2455128990
  H        20.3526092930        5.1287140311        4.2339123729
  C        20.8271426097        5.8854011900        2.3237795545
  O        21.3703034577        5.7905775534        1.1691942747
  O        20.3559322256        7.0392737160        2.7579038553
  C        19.0515961130        4.6045336465        2.7099228102
  H        18.8989542762        4.4173656225        1.6209655109
  H        18.7254044940        5.6170738977        2.9293812116
  C        18.5021302228        3.4020468341        3.3943743009
  H        19.1549531590        2.5734124011        3.0548815130
  C        18.5559313312        3.4720478476        4.8213222668
  O        18.2674326857        4.5870625997        5.3583420273
  O        18.5802098647        2.6077001022        5.7411895676
  C        17.0303544945        3.0999810583        3.2590187429
  H        16.8039944416        2.6039219663        2.3002639017
  H        16.6141457465        2.6251487636        4.1085821898
  C        16.2004274481        4.4342952577        3.1690941975
  H        16.8275536679        5.2710602268        3.4824879296
  C        15.9527602715        4.6997830203        1.5877329199
  O        16.3615184611        5.8526447876        1.4881874392
  O        15.3331450138        4.0004638045        0.6538373384
  C        14.8529830343        4.5903704284        4.0586147327
  H        15.1388557031        4.5290427814        5.1257482807
  H        14.4887551784        5.5882455087        3.8606720143
  C        14.2576126526        1.7820752689        3.8181014310
  O        14.3885609335        1.5539014999        2.4967825504
  O        14.4895877817        1.5237978385        5.0822998469
  C        13.8481425019        3.5727376335        3.5889305849
  H        13.8404787517        3.9121869149        2.5356745560
  C        12.3855370392        3.4471094791        3.8450015866
  H        11.9434533130        2.5797532325        3.4076731866
  H        12.1278820407        3.2858806559        4.8990796576
  C        11.6233766299        4.6504625067        3.3214356529
  H        11.8508003420        4.7869156308        2.2705305001
  C        11.8959045873        5.8474113707        4.0510382543
  O        12.4132907264        5.8113485603        5.3670611028
  O        11.5619210742        7.0032220147        3.6075204292
  C        10.1336982338        4.6185082098        3.5310186475
  H         9.9849776805        4.5750065606        4.6700110878
  H         9.6942163288        5.6509491708        3.2599034950
  C         9.5189379989        3.5645962399        2.6483834072
  H         9.8545893773        2.6464429969        3.0329828791
  C         9.9858809027        3.7298607489        1.1903052444
  O         9.7757854653        2.6766461559        0.5428765419
  O        10.5046001400        4.7735432135        0.7538522907
  C         7.9984030619        3.5665567637        2.8080075521
  H         7.8059126561        4.5775966625        2.3243590458
  H         7.5986551269        2.8024146047        2.1442473674
  C         7.2750308817        3.8946230375        4.0937970245
  H         7.6540793679        3.4926181601        5.0065537100
  C         7.3448876513        5.4358143021        4.1801627211
  O         6.9884888477        5.8928176452        3.0387316392
  O         7.6994357636        5.8496642730        5.3474981760
  C         5.7269657765        3.7122864841        4.0544220773
  H         5.3186066887        4.0892937027        3.0642709820
  H         5.3051857432        4.4196169539        4.8113089721
  C         5.2709915063        2.3004405218        4.3605628167
  H         6.1017183981        1.6388774840        3.9124249141
  C         5.4095315176        1.6075825276        5.8012133782
  O         5.9529575757        2.6268015606        6.5428172898
  O         5.1275128818        0.4136909992        6.0446152288
  C         3.9885898680        1.6450110006        3.7959074238
  H         4.0419542093        1.6376587471        2.6934611802
  H         3.8515315157        0.4631291748        4.0404525585
  C         2.8039643297        2.6428096177        4.2280214959
  H         3.1214584436        3.7339502323        4.1358174207
  C         1.5966309680        2.7541084998        3.1308235107
  O         1.9887033717        3.4159040604        2.0344631905
  O         0.3738869009        2.6256688471        3.6000332793
  C         2.2840642788        2.7266110677        5.7487235726
  H         2.5203131059        1.7171388913        6.2536953071
  H         2.5092865665        3.7326709187        6.1062682864
  H         1.1732529694        2.7576016684        5.5551198781
 Cu        19.9120563807        4.2014564884        6.9891086513
 Pb        13.3642748404        4.0185928782        6.3956913643
  O        20.8424873500        6.9709868582       10.5350815746
  H        20.7677244557        6.0503446829       10.2786826333
  H        20.8045699517        6.9383174547       11.5352870449
  O        18.6216341427        4.6172065133        9.0950208891
  H        19.6100256259        4.5711419393        9.1382925224
  H        18.5405428347        5.6045688545        9.1319805412
  O        15.0197870521        1.6703043161        7.6452005811
  H        14.8029213617        1.6188413086        8.6333584230
  H        14.7135383310        0.4739486461        7.3637047199
  O        12.1975698068        5.7552635130        8.3157360531
  H        12.3912064293        5.7268278466        9.2833724249
  H        12.0354787523        6.9082908060        8.2370817340
  O        19.5269067621        5.9188509534        7.0599595249
  H        19.8283941390        6.3613446908        7.8620127887
  H        19.7104370490        6.8393870376        6.3910800468
  O        21.1339661943        2.6296666930        6.7127360224
  H        22.1848663050        2.7342433069        6.6055058716
  H        20.9924754490        1.6481783201        6.8342989870
  O        18.0738241040        0.3849157556        4.8922896485
  H        17.9987547325       -0.7383306727        4.9051619097
  H        17.3367523215        0.4477503690        5.5702558230
  O        14.7840234159        5.8712540207        7.6561774738
  H        15.6430108082        5.7678680426        7.0890563153
  H        14.6734543322        6.9071588463        7.7988886913
  O        11.1479586662        1.6042384313        5.2099737417
  H        11.2911908844        0.5028287236        5.1721217114
  H        10.1427612725        1.6080565366        5.0804698364
  O        24.1245539705        4.7210595371        9.1334045877
  H        23.9483325550        4.4395122944        8.1396785629
  H        23.7558774215        5.6484328894        9.1400767677
  O         9.4575560039        4.5156204635        6.8837477537
  H         8.8504530720        4.0940103541        7.5180223131
  H         8.7279977701        4.7588889553        6.2199319103
  O        11.6733845897        8.0697572241        6.5570887540
  H        12.2357379179        8.9407296607        6.5191849483
  H        12.0242948995        7.1073738938        6.0100368927
  O        16.4704921012        5.7874274473        5.7423069627
  H        17.4899046652        5.6451060109        5.7691773557
  H        16.2999222855        6.8909232732        5.9014056064
  O        12.5762807512       -0.8206522078        7.6966237063
  H        11.6610427568       -0.8417930770        7.5057659428
  H        12.6622701423       -0.7780131606        8.6496574552
  O        19.3474966094        2.6372286613        9.1077651893
  H        19.1809809121        1.6135196714        8.9821530714
  H        20.3339288229        2.6882044765        9.3745701422
  O        20.4238114331        8.0756715738        5.3798078197
  H        19.9591147847        8.0710505323        4.5138644822
  H        20.7828000062        9.0063346797        5.5865130427
  O        14.2248597533        7.0650361739        3.2234261639
  H        14.9180500423        7.0298855770        2.4906086921
  H        14.2846559474        8.0639046143        3.3982304053
  O        11.7012990203        1.5582753749        8.9121369923
  H        11.5821841835        1.6258636108        9.9020791866
  H        10.7504806430        1.6317583167        8.6667391025
  O        14.2473691241        2.7145332697       10.5107460920
  H        14.0791608891        1.7066339804       10.5387076327
  H        15.1590228972        2.9265042317       10.6978119566
  O        16.2445149737        3.7978579979        9.2106128086
  H        17.1298495265        4.1287672431        9.0050882243
  H        15.6563212948        4.5673577540        8.9108218834
  O        14.3077338686        5.9701141384       10.5671919927
  H        13.9809117231        5.0783493633       10.2148962568
  H        14.5937558372        5.7174067744       11.4904794412
  O        21.4807547520        4.0363377749        9.6587089066
  H        21.8482311850        4.0710427561        8.6930220283
  H        22.2769385472        4.2570404507       10.1795264040
     166
 i =      147, time =       44.100, E =     -1043.8726249057
  C        27.7312902472        5.8488857810        6.3545294672
  O        28.0181271269        7.0147086696        6.7982131462
  O        28.4682804677        5.1791438576        5.5650972455
  C        26.3786937750        5.0473010804        6.6265960406
  H        26.3815521887        4.0090392112        6.3563281457
  H        26.0915458740        4.9602590339        7.7407479584
  C        25.3177647068        5.9007030870        5.9106656992
  H        24.2097232657        5.6444395459        6.0762012552
  H        25.4141095830        6.9273117949        6.2304040450
  C        25.3982306467        5.8011235338        4.2750207430
  H        26.4261732010        5.7465137427        3.9816220156
  C        25.0872687450        7.0163164156        3.3001971318
  O        24.6650784151        8.0970659018        3.4772007513
  O        25.3987821553        5.8637355920        1.9627519551
  C        24.3551074172        4.6473286688        3.8589792976
  H        24.3349807647        4.6615489435        2.6837757026
  H        24.7472546819        3.6463070524        4.2290639507
  C        22.8946209315        4.7342368371        4.3614119022
  H        22.5705035705        5.7267921488        4.1815526023
  C        22.7482573347        4.5287939774        5.7399885161
  O        21.9424454287        4.8659945289        6.6764500425
  O        23.4556042407        3.5383920945        6.2510149804
  C        21.8766487970        3.7966302697        3.4517644459
  H        22.4911838998        3.8602306027        2.4864906273
  H        21.7707642608        2.7348798985        3.5912758543
  C        20.5766660609        4.6788539991        3.2446541954
  H        20.3535064395        5.1212503712        4.2392308338
  C        20.8285244538        5.8856423877        2.3248293654
  O        21.3715160543        5.7905557924        1.1712821170
  O        20.3543832701        7.0385777811        2.7562470133
  C        19.0497186026        4.6070934325        2.7092346354
  H        18.8979359172        4.4258987912        1.6235601082
  H        18.7221733821        5.6069960800        2.9376315905
  C        18.5005987552        3.4045579021        3.3897355379
  H        19.1482371669        2.5761146977        3.0481861389
  C        18.5567333692        3.4704324312        4.8164915653
  O        18.2667172947        4.5882692003        5.3623055550
  O        18.5793986076        2.6110453034        5.7424469964
  C        17.0259878981        3.0993132410        3.2591691067
  H        16.8024695543        2.6098875818        2.3021391632
  H        16.6140439650        2.6252436508        4.1081572314
  C        16.2005467517        4.4382000301        3.1684772795
  H        16.8190185124        5.2655656514        3.4841228448
  C        15.9516088511        4.6961885508        1.5852059595
  O        16.3624647867        5.8524663224        1.4843483178
  O        15.3346804597        3.9980763989        0.6516994568
  C        14.8533418046        4.5927182679        4.0592257908
  H        15.1355307736        4.5303422238        5.1218719444
  H        14.4836731429        5.5941967504        3.8614420487
  C        14.2601563618        1.7772573980        3.8145603300
  O        14.3906312346        1.5428848531        2.4951933115
  O        14.4890927022        1.5264638247        5.0784516700
  C        13.8486575088        3.5730819847        3.5890691858
  H        13.8408931248        3.9045103166        2.5398470720
  C        12.3856898758        3.4492651666        3.8475672511
  H        11.9410129675        2.5836336111        3.3964461384
  H        12.1229758538        3.2866477934        4.9025904681
  C        11.6247873394        4.6512565788        3.3228899357
  H        11.8475578533        4.7868787910        2.2749083531
  C        11.8963014776        5.8492846706        4.0505945056
  O        12.4159288210        5.8056017797        5.3638721558
  O        11.5626420146        7.0021162623        3.6041363011
  C        10.1320191585        4.6200255210        3.5331051270
  H         9.9830862617        4.5737571008        4.6701054873
  H         9.6947497474        5.6524125582        3.2639252794
  C         9.5179778236        3.5691279248        2.6480250471
  H         9.8542110140        2.6453696564        3.0328056176
  C         9.9876977556        3.7325253511        1.1908545194
  O         9.7754989218        2.6780833194        0.5400894061
  O        10.5062636642        4.7763581840        0.7541937980
  C         7.9963739457        3.5685697811        2.8063117903
  H         7.8103720926        4.5742059988        2.3128697076
  H         7.5940141238        2.8100748470        2.1429503283
  C         7.2748428410        3.8944368022        4.0936762798
  H         7.6581672798        3.4872953655        5.0125965723
  C         7.3431611363        5.4388935020        4.1797397736
  O         6.9886736655        5.8924583287        3.0375661922
  O         7.6991933873        5.8501813933        5.3457594877
  C         5.7261576679        3.7093411970        4.0566484931
  H         5.3134133194        4.0965650763        3.0753981304
  H         5.3022153640        4.4234147943        4.8148673216
  C         5.2715938952        2.3006078650        4.3617449050
  H         6.1016571543        1.6389267891        3.9085889341
  C         5.4104647092        1.6071112759        5.8030078352
  O         5.9527030730        2.6277422854        6.5425060587
  O         5.1289104886        0.4123023746        6.0447246482
  C         3.9880393194        1.6448905348        3.7967376024
  H         4.0428218448        1.6424543354        2.6937859387
  H         3.8478894666        0.4696016993        4.0475266654
  C         2.8042542851        2.6473650408        4.2267611582
  H         3.1276463467        3.7382241295        4.1354125885
  C         1.5932234464        2.7543819509        3.1303922899
  O         1.9896179305        3.4141872970        2.0327479437
  O         0.3728806171        2.6256712304        3.5994386883
  C         2.2840707669        2.7280122417        5.7444263831
  H         2.5212209719        1.7226073618        6.2471366912
  H         2.4990893869        3.7450749099        6.1117537752
  H         1.1771670103        2.7457569213        5.5561793878
 Cu        19.9121482075        4.1995917290        6.9887925516
 Pb        13.3643669077        4.0190659459        6.3957838681
  O        20.8410357658        6.9667492568       10.5331952631
  H        20.7677744234        6.0442964187       10.2895316800
  H        20.8094891413        6.9322435219       11.5361024880
  O        18.6185053813        4.6160490376        9.0990851110
  H        19.6211320062        4.5706554560        9.1400664512
  H        18.5324690255        5.5979732908        9.1430595758
  O        15.0201427694        1.6698890413        7.6454303060
  H        14.7982053087        1.6046201416        8.6355196094
  H        14.7172995368        0.4723495082        7.3697942208
  O        12.1972391267        5.7481157676        8.3190127905
  H        12.3847207841        5.7247557700        9.2901625233
  H        12.0368914767        6.9009770339        8.2415021273
  O        19.5239205679        5.9193101930        7.0600226812
  H        19.8193332432        6.3499961379        7.8675113665
  H        19.7223133371        6.8403466142        6.3852591871
  O        21.1348323035        2.6313734697        6.7126514121
  H        22.1871185532        2.7409717299        6.6105344283
  H        20.9850343201        1.6396847241        6.8190936497
  O        18.0707692037        0.3827465697        4.8900691124
  H        18.0020517611       -0.7349115019        4.8992501536
  H        17.3497131020        0.4487067490        5.5748444698
  O        14.7832856230        5.8696910161        7.6551600686
  H        15.6440871080        5.7670407073        7.0882190891
  H        14.6694071253        6.9069435015        7.7905054784
  O        11.1453700245        1.6059428677        5.2136570692
  H        11.2961285638        0.5073742008        5.1721432895
  H        10.1447905288        1.6021658973        5.0724213097
  O        24.1266923693        4.7171223865        9.1343034848
  H        23.9384492219        4.4325941315        8.1452474008
  H        23.7531642177        5.6510383517        9.1408144797
  O         9.4564716512        4.5181720909        6.8836559463
  H         8.8339544945        4.1049672686        7.5321553231
  H         8.7188302964        4.7680676557        6.2385010029
  O        11.6732005998        8.0743326449        6.5600908245
  H        12.2503623296        8.9401311694        6.5336685362
  H        12.0067817290        7.1043092618        6.0133213673
  O        16.4717328258        5.7902597188        5.7420799538
  H        17.4937260805        5.6462215328        5.7662932046
  H        16.2941276370        6.8905753888        5.9028607507
  O        12.5779997561       -0.8286821097        7.6962123411
  H        11.6694497148       -0.8380228318        7.5135043094
  H        12.6709357275       -0.7687417628        8.6583597664
  O        19.3465751854        2.6402551860        9.1080704596
  H        19.2035778983        1.6148746866        8.9780770112
  H        20.3300359659        2.6892350413        9.3685443052
  O        20.4209465770        8.0804027282        5.3814267853
  H        19.9491875333        8.0750302690        4.5157143294
  H        20.7891222296        9.0081267812        5.5787360338
  O        14.2265353563        7.0639794134        3.2204949374
  H        14.9246243712        7.0340130708        2.4918857477
  H        14.2941085024        8.0594078212        3.4083474603
  O        11.6961971105        1.5609848921        8.9128686230
  H        11.5746244294        1.6240800713        9.8998789307
  H        10.7435096481        1.6306509691        8.6587847389
  O        14.2487040166        2.7193339975       10.5165277138
  H        14.0692464207        1.7113827914       10.5363954522
  H        15.1648474517        2.9141218268       10.7022163389
  O        16.2442595999        3.7973570043        9.2103489937
  H        17.1299330276        4.1330958266        9.0154800550
  H        15.6574613776        4.5692586159        8.9064633314
  O        14.3064212665        5.9695470695       10.5709418667
  H        13.9742456060        5.0857160341       10.2295577194
  H        14.5977908269        5.7213650169       11.4974488854
  O        21.4800176642        4.0375836589        9.6605800338
  H        21.8366048804        4.0703948383        8.6936814071
  H        22.2798024986        4.2790259581       10.1767144519
     166
 i =      148, time =       44.400, E =     -1043.8722640913
  C        27.7301957459        5.8473205375        6.3535742182
  O        28.0162262186        7.0155309281        6.7958007829
  O        28.4716240796        5.1785778184        5.5674937444
  C        26.3825637473        5.0459991964        6.6264922141
  H        26.3829823905        4.0047340882        6.3556684387
  H        26.0949782605        4.9611446926        7.7327193066
  C        25.3180889722        5.9007452016        5.9094003656
  H        24.2060464405        5.6480173064        6.0827343147
  H        25.4235398484        6.9214039926        6.2299837351
  C        25.3972866388        5.8028708043        4.2780941016
  H        26.4294795795        5.7504040322        3.9823873074
  C        25.0888148853        7.0132620416        3.3024867156
  O        24.6680867376        8.0952157116        3.4730016828
  O        25.3967646999        5.8676766590        1.9666073391
  C        24.3562714817        4.6481869603        3.8602127498
  H        24.3376784561        4.6653210602        2.6868852515
  H        24.7448398812        3.6408235682        4.2209899362
  C        22.8968556110        4.7334920865        4.3619644548
  H        22.5786977923        5.7223011421        4.1792969617
  C        22.7499043604        4.5273347737        5.7379384429
  O        21.9454049394        4.8643282564        6.6765748535
  O        23.4602162556        3.5415679416        6.2521449325
  C        21.8751264299        3.7911038059        3.4512370792
  H        22.4996248599        3.8583286847        2.4791410567
  H        21.7726946606        2.7391221848        3.5885672934
  C        20.5773828144        4.6755341312        3.2439729775
  H        20.3518691618        5.1124530662        4.2421609699
  C        20.8303837691        5.8862928366        2.3256763583
  O        21.3726972932        5.7910664744        1.1732716223
  O        20.3529948774        7.0377898398        2.7552290386
  C        19.0477938306        4.6093503393        2.7091255940
  H        18.8938031706        4.4334119051        1.6236824965
  H        18.7212071709        5.5994622915        2.9462939439
  C        18.4984409359        3.4067695466        3.3856926641
  H        19.1393334062        2.5801673945        3.0431361621
  C        18.5573093536        3.4696606182        4.8120435175
  O        18.2662132076        4.5889615897        5.3663431301
  O        18.5787940440        2.6150501218        5.7440573470
  C        17.0220298085        3.0985006891        3.2586251932
  H        16.7993768821        2.6146389235        2.3012151082
  H        16.6130122952        2.6231116376        4.1089005480
  C        16.2011898110        4.4421864997        3.1677037167
  H        16.8108811493        5.2613208381        3.4853723960
  C        15.9496898184        4.6924729464        1.5831745052
  O        16.3629615833        5.8526835402        1.4805397820
  O        15.3362538830        3.9958904447        0.6492971415
  C        14.8533261957        4.5949001739        4.0601356459
  H        15.1323112778        4.5303203159        5.1168368867
  H        14.4790990091        5.6019849208        3.8604716006
  C        14.2623814041        1.7718376638        3.8108124223
  O        14.3925309895        1.5330309122        2.4934510306
  O        14.4884907692        1.5296478829        5.0744210017
  C        13.8486217029        3.5728696971        3.5892220944
  H        13.8433505262        3.8948202445        2.5451240776
  C        12.3858925544        3.4520678285        3.8505917087
  H        11.9406521796        2.5880661831        3.3845333272
  H        12.1191101088        3.2868399698        4.9073969605
  C        11.6256177192        4.6525681405        3.3236186808
  H        11.8449079657        4.7865010903        2.2787331107
  C        11.8980866854        5.8513329109        4.0501327307
  O        12.4180027120        5.7996710387        5.3611101439
  O        11.5632487543        7.0009499530        3.6004110421
  C        10.1305590133        4.6207139399        3.5358710049
  H         9.9794022039        4.5743129843        4.6684614836
  H         9.6966111875        5.6538347941        3.2700174292
  C         9.5164173663        3.5729897459        2.6478124628
  H         9.8544134265        2.6433355992        3.0323574668
  C         9.9893638971        3.7359656718        1.1916457777
  O         9.7752686013        2.6800417381        0.5372729713
  O        10.5078610943        4.7791277137        0.7547358957
  C         7.9949216760        3.5693540821        2.8042032384
  H         7.8149973670        4.5699576847        2.3022918105
  H         7.5895219192        2.8153343423        2.1415791460
  C         7.2749726543        3.8943332670        4.0933030034
  H         7.6624409722        3.4812824631        5.0203129823
  C         7.3421385095        5.4414977238        4.1797553151
  O         6.9893192267        5.8920048820        3.0367745529
  O         7.6994921822        5.8507858900        5.3441363708
  C         5.7253442310        3.7065381026        4.0590470217
  H         5.3099354072        4.1017860607        3.0844496005
  H         5.2993588812        4.4281810224        4.8171072972
  C         5.2723317833        2.3005231625        4.3629528833
  H         6.1021084545        1.6370074069        3.9051808407
  C         5.4118400840        1.6076731921        5.8049575528
  O         5.9524719301        2.6287681235        6.5420476470
  O         5.1302415914        0.4106324049        6.0452445805
  C         3.9876232071        1.6460624104        3.7977761950
  H         4.0474974342        1.6489650650        2.6935565491
  H         3.8419072508        0.4761002101        4.0538553956
  C         2.8042262790        2.6522875159        4.2242607282
  H         3.1348933035        3.7399911624        4.1348586432
  C         1.5901619335        2.7551056080        3.1292412864
  O         1.9900375527        3.4123083794        2.0313239852
  O         0.3716270328        2.6253170705        3.5985980351
  C         2.2840708167        2.7292468416        5.7393214073
  H         2.5210884446        1.7261906036        6.2408029625
  H         2.4918145107        3.7577990448        6.1156751996
  H         1.1798399194        2.7324337841        5.5587028986
 Cu        19.9119594344        4.1974817837        6.9886154902
 Pb        13.3644247622        4.0196659134        6.3958644955
  O        20.8402943218        6.9632431445       10.5306263186
  H        20.7677649572        6.0353353041       10.2972148923
  H        20.8161508714        6.9293189348       11.5376910399
  O        18.6149314321        4.6153695769        9.1031112173
  H        19.6307936024        4.5697482459        9.1415459003
  H        18.5218801817        5.5912357686        9.1555682190
  O        15.0199819382        1.6688424233        7.6458442545
  H        14.7916047720        1.5886182739        8.6349927465
  H        14.7207248238        0.4731291904        7.3753873911
  O        12.1970464801        5.7408137081        8.3229316705
  H        12.3761908779        5.7239392356        9.2963039034
  H        12.0376258928        6.8952370645        8.2449819499
  O        19.5209495779        5.9193807927        7.0602397505
  H        19.8103876677        6.3380577311        7.8746067652
  H        19.7368049187        6.8396599260        6.3823135840
  O        21.1361138900        2.6324585507        6.7121632307
  H        22.1883167843        2.7502949411        6.6142358275
  H        20.9780980481        1.6317166865        6.8034011758
  O        18.0677474130        0.3809659153        4.8880548310
  H        18.0053429528       -0.7312195917        4.8916164861
  H        17.3620041017        0.4483443547        5.5821010237
  O        14.7830453723        5.8680823558        7.6536325272
  H        15.6440898553        5.7647662452        7.0870002503
  H        14.6668265071        6.9066671817        7.7806471879
  O        11.1430011133        1.6075484572        5.2175617278
  H        11.3027946258        0.5106437472        5.1721388221
  H        10.1478382315        1.5963702284        5.0651936472
  O        24.1290995643        4.7133173852        9.1348292928
  H        23.9314326162        4.4254199522        8.1531269194
  H        23.7495502699        5.6542428203        9.1431983393
  O         9.4558209776        4.5204697718        6.8833234137
  H         8.8198204748        4.1146813981        7.5459536077
  H         8.7123858333        4.7771121066        6.2568444756
  O        11.6728404954        8.0785376188        6.5635623901
  H        12.2641735211        8.9390404124        6.5484546596
  H        11.9904635213        7.1001791447        6.0200826138
  O        16.4728844070        5.7930386031        5.7416510422
  H        17.4963701480        5.6486249264        5.7631731154
  H        16.2854353965        6.8894231325        5.9037869256
  O        12.5796304074       -0.8363756204        7.6961036975
  H        11.6735550548       -0.8314160434        7.5206333166
  H        12.6820369759       -0.7615000425        8.6662637023
  O        19.3458610933        2.6432985141        9.1090629907
  H        19.2272100452        1.6179928072        8.9744825606
  H        20.3277539364        2.6913555056        9.3599053711
  O        20.4183474341        8.0858288886        5.3827939548
  H        19.9378696058        8.0758853765        4.5180551310
  H        20.7970779271        9.0117398569        5.5712271725
  O        14.2283680784        7.0631192120        3.2180448486
  H        14.9298569143        7.0410603819        2.4929703299
  H        14.3022854404        8.0551519676        3.4183120034
  O        11.6913241553        1.5640091863        8.9136179050
  H        11.5700422112        1.6212579995        9.8962292346
  H        10.7387762670        1.6305752037        8.6508613766
  O        14.2491076137        2.7240475997       10.5227062833
  H        14.0573882189        1.7147106814       10.5359042997
  H        15.1748332543        2.8997114346       10.7075280992
  O        16.2442435082        3.7963003173        9.2095672702
  H        17.1294949149        4.1358623801        9.0280895662
  H        15.6577656065        4.5695713092        8.9012738798
  O        14.3049730986        5.9683534911       10.5742495639
  H        13.9703900261        5.0947811254       10.2452469941
  H        14.5989868172        5.7259382672       11.5018309204
  O        21.4794214665        4.0378605139        9.6621764687
  H        21.8244873573        4.0681811891        8.6934928777
  H        22.2829456352        4.3022440511       10.1742363897
     166
 i =      149, time =       44.700, E =     -1043.8728287504
  C        27.7295871421        5.8448153863        6.3528132981
  O        28.0146231446        7.0159513362        6.7940196652
  O        28.4746606858        5.1778451574        5.5700378065
  C        26.3862083360        5.0445546370        6.6260407583
  H        26.3827006211        3.9994436580        6.3523392277
  H        26.0987263018        4.9638201549        7.7232914386
  C        25.3181309993        5.9004282745        5.9081507904
  H        24.2020268138        5.6524406879        6.0900934224
  H        25.4325775608        6.9180728807        6.2311241510
  C        25.3965207180        5.8049890746        4.2818519239
  H        26.4318779952        5.7523875012        3.9829608227
  C        25.0904957135        7.0090546276        3.3045989238
  O        24.6709979404        8.0927118838        3.4690921772
  O        25.3950191620        5.8719804585        1.9699908845
  C        24.3582122074        4.6488967187        3.8610272047
  H        24.3391737924        4.6691936576        2.6932525489
  H        24.7444085430        3.6378414097        4.2124390748
  C        22.8989026985        4.7325443746        4.3619455328
  H        22.5864485732        5.7220306955        4.1788787072
  C        22.7512164412        4.5266243337        5.7360467527
  O        21.9482164821        4.8625907673        6.6771970814
  O        23.4648904345        3.5446553403        6.2538450903
  C        21.8738748893        3.7857330131        3.4506333321
  H        22.5045613677        3.8559885589        2.4707733318
  H        21.7748038067        2.7423059825        3.5872524832
  C        20.5775037740        4.6726588788        3.2437000357
  H        20.3520209596        5.1040310473        4.2441817439
  C        20.8315891831        5.8870767960        2.3262933019
  O        21.3733156365        5.7918862282        1.1756938023
  O        20.3519861736        7.0368812868        2.7543677586
  C        19.0466293571        4.6118935022        2.7090309326
  H        18.8902538724        4.4433770678        1.6242903599
  H        18.7190991452        5.5935099159        2.9507464855
  C        18.4963928166        3.4088529048        3.3821096461
  H        19.1311260817        2.5879735668        3.0390469847
  C        18.5578443567        3.4690139989        4.8087562857
  O        18.2658505511        4.5893822936        5.3701279337
  O        18.5780578465        2.6194431886        5.7455962503
  C        17.0184882224        3.0973625321        3.2576801519
  H        16.7969031186        2.6177685771        2.2997027440
  H        16.6095139782        2.6207455266        4.1086352574
  C        16.2013120823        4.4457420213        3.1670397181
  H        16.8035945755        5.2576913919        3.4871779618
  C        15.9480805346        4.6891750821        1.5812073034
  O        16.3644088212        5.8525962951        1.4767971489
  O        15.3377939019        3.9936913344        0.6469098006
  C        14.8534532733        4.5961486838        4.0613070017
  H        15.1307307287        4.5318369450        5.1106026835
  H        14.4732822333        5.6106025907        3.8604669564
  C        14.2653198234        1.7659200875        3.8058907515
  O        14.3942568501        1.5234006622        2.4914110459
  O        14.4875582349        1.5332189158        5.0703398203
  C        13.8490797354        3.5728991559        3.5897924745
  H        13.8467899045        3.8860300350        2.5521353870
  C        12.3858770478        3.4556606285        3.8536707996
  H        11.9437199401        2.5905271302        3.3716202071
  H        12.1152926088        3.2887187891        4.9098441367
  C        11.6271328313        4.6531592800        3.3246589455
  H        11.8451006207        4.7884950407        2.2774384327
  C        11.9001814522        5.8538330171        4.0496088192
  O        12.4195863840        5.7939418078        5.3575049608
  O        11.5637737143        6.9998882248        3.5971502393
  C        10.1290983358        4.6213167109        3.5377655930
  H         9.9748001756        4.5737743143        4.6645058983
  H         9.6958214904        5.6548697157        3.2751451865
  C         9.5151856814        3.5771479567        2.6473087669
  H         9.8565095039        2.6402424216        3.0304442089
  C         9.9903849539        3.7390890823        1.1927953244
  O         9.7745540219        2.6812872522        0.5344359941
  O        10.5095441860        4.7815319728        0.7552300698
  C         7.9940294986        3.5703957614        2.8019613843
  H         7.8216441038        4.5633295948        2.2929207727
  H         7.5832652925        2.8206163082        2.1381458114
  C         7.2760456570        3.8949149083        4.0934110164
  H         7.6695189318        3.4774970856        5.0295389911
  C         7.3408778879        5.4443312362        4.1800118436
  O         6.9899822821        5.8915245535        3.0357381253
  O         7.6999526307        5.8511183770        5.3425079925
  C         5.7243872662        3.7036819873        4.0613274111
  H         5.3083772516        4.1064728213        3.0925322358
  H         5.2963268190        4.4325006112        4.8175520637
  C         5.2739460012        2.3005057695        4.3645000394
  H         6.1010213271        1.6357699165        3.9031721974
  C         5.4126790178        1.6087267160        5.8075461295
  O         5.9527969278        2.6293325686        6.5414155936
  O         5.1314785228        0.4092598553        6.0460056784
  C         3.9872907973        1.6466480171        3.7977242214
  H         4.0537744259        1.6557066501        2.6929207369
  H         3.8333721489        0.4818245186        4.0591708479
  C         2.8035817177        2.6571445390        4.2214940162
  H         3.1408451519        3.7393578751        4.1343277280
  C         1.5871779707        2.7549470777        3.1281957661
  O         1.9899598287        3.4108914014        2.0299040082
  O         0.3706673981        2.6251800049        3.5973793355
  C         2.2839897514        2.7303135928        5.7330938352
  H         2.5214176374        1.7282031750        6.2331404997
  H         2.4843519477        3.7691337724        6.1216959569
  H         1.1820795735        2.7174933660        5.5605312410
 Cu        19.9116256380        4.1952293819        6.9882423585
 Pb        13.3642893341        4.0202796814        6.3959406893
  O        20.8398281993        6.9595618957       10.5287699016
  H        20.7655257425        6.0241699088       10.3072270045
  H        20.8233167030        6.9259933670       11.5377153708
  O        18.6111178475        4.6143400307        9.1066222297
  H        19.6385314879        4.5696117975        9.1429310403
  H        18.5083835605        5.5889515335        9.1709370445
  O        15.0196632766        1.6673392872        7.6468157165
  H        14.7860686413        1.5736607236        8.6344069251
  H        14.7233204120        0.4745387768        7.3807063568
  O        12.1974165940        5.7349127929        8.3264701002
  H        12.3670996207        5.7223353404        9.3015195342
  H        12.0385395615        6.8932186111        8.2480412432
  O        19.5176842253        5.9194023223        7.0600732313
  H        19.8017702896        6.3259612501        7.8802254649
  H        19.7508167072        6.8405079647        6.3828215879
  O        21.1369778779        2.6335243488        6.7121779258
  H        22.1894195387        2.7600906819        6.6172824139
  H        20.9737448054        1.6251722650        6.7864338914
  O        18.0651695470        0.3793756046        4.8857158774
  H        18.0122358296       -0.7277558897        4.8817160770
  H        17.3711251848        0.4471192337        5.5900165808
  O        14.7827327909        5.8662774001        7.6520988844
  H        15.6418392826        5.7644167596        7.0879023583
  H        14.6623363682        6.9055684350        7.7700223020
  O        11.1404535724        1.6087168596        5.2209805014
  H        11.3061548684        0.5128989419        5.1739817917
  H        10.1499473644        1.5901119699        5.0560082516
  O        24.1310357774        4.7094896719        9.1360099038
  H        23.9247483907        4.4197314348        8.1614284446
  H        23.7445966229        5.6558586611        9.1448171712
  O         9.4547067511        4.5226290113        6.8828441939
  H         8.8058741146        4.1225785284        7.5598791961
  H         8.7049757138        4.7867451531        6.2751778046
  O        11.6723590040        8.0823280127        6.5672412271
  H        12.2742966276        8.9381564343        6.5642688978
  H        11.9746437329        7.0944792751        6.0279975258
  O        16.4740976722        5.7966171192        5.7419528424
  H        17.4998411288        5.6516984463        5.7583366546
  H        16.2787373178        6.8889647434        5.9043754114
  O        12.5811921610       -0.8434196919        7.6962353120
  H        11.6728695933       -0.8246902668        7.5259404088
  H        12.6934279956       -0.7567949682        8.6728121347
  O        19.3449099548        2.6467630588        9.1103376760
  H        19.2515623511        1.6198338016        8.9711451777
  H        20.3244955563        2.6960561099        9.3546410579
  O        20.4156716478        8.0907284377        5.3834567755
  H        19.9269178696        8.0767222160        4.5211642080
  H        20.8046957449        9.0128929831        5.5660436578
  O        14.2297413531        7.0622829396        3.2155540058
  H        14.9337740256        7.0455849016        2.4950440622
  H        14.3122306417        8.0527607022        3.4265697796
  O        11.6864816122        1.5665421519        8.9141924912
  H        11.5651386949        1.6167423133        9.8932952377
  H        10.7342284842        1.6318457633        8.6433903089
  O        14.2496230126        2.7281042451       10.5291827260
  H        14.0475847808        1.7193180708       10.5356585490
  H        15.1833452918        2.8850242576       10.7107299964
  O        16.2437367981        3.7946608610        9.2079831761
  H        17.1307146057        4.1382607145        9.0411641983
  H        15.6608232421        4.5661315798        8.8977185227
  O        14.3031081596        5.9661047403       10.5771170962
  H        13.9683048892        5.1056844396       10.2628334740
  H        14.6027043235        5.7308417182       11.5064565084
  O        21.4782787983        4.0380959197        9.6641085997
  H        21.8156828290        4.0656147526        8.6935651134
  H        22.2860596977        4.3239391767       10.1725705661
     166
 i =      150, time =       45.000, E =     -1043.8736040403
  C        27.7283643803        5.8422972670        6.3521053385
  O        28.0122210469        7.0152857888        6.7927206455
  O        28.4785068679        5.1768876351        5.5722718222
  C        26.3893185742        5.0430861125        6.6246429270
  H        26.3845048830        3.9947591438        6.3497102726
  H        26.1039194134        4.9676985420        7.7136900619
  C        25.3176365619        5.8997540564        5.9070364683
  H        24.2011503112        5.6576949541        6.0949995214
  H        25.4430680387        6.9146221859        6.2298312801
  C        25.3948822583        5.8071893343        4.2855962336
  H        26.4345934425        5.7563665264        3.9846576349
  C        25.0921703798        7.0042220530        3.3074003774
  O        24.6737290944        8.0901413183        3.4647809130
  O        25.3932884091        5.8761683035        1.9733687666
  C        24.3599622977        4.6489827037        3.8619835082
  H        24.3419609459        4.6747779813        2.7019162080
  H        24.7410155193        3.6356654083        4.2021585791
  C        22.9008045956        4.7315716506        4.3623833213
  H        22.5953607725        5.7210611726        4.1751648838
  C        22.7528445861        4.5255278951        5.7348888324
  O        21.9511622476        4.8603799969        6.6776665622
  O        23.4691434471        3.5478027430        6.2545106858
  C        21.8735373427        3.7802625135        3.4502634349
  H        22.5098277823        3.8512819599        2.4602057695
  H        21.7771783718        2.7410540923        3.5894324175
  C        20.5783914003        4.6698996151        3.2437933090
  H        20.3522928330        5.0944384805        4.2466800404
  C        20.8331272364        5.8884328933        2.3268373342
  O        21.3738595202        5.7925370003        1.1780134497
  O        20.3512004975        7.0354627199        2.7532281967
  C        19.0450882802        4.6139429308        2.7086492034
  H        18.8861832065        4.4538929223        1.6275355833
  H        18.7145411764        5.5889869271        2.9568735520
  C        18.4940984687        3.4106219393        3.3790811574
  H        19.1226438432        2.5956347567        3.0361937715
  C        18.5576839720        3.4685809688        4.8057378672
  O        18.2652833084        4.5908392425        5.3735214263
  O        18.5776439770        2.6242408079        5.7472885294
  C        17.0154103562        3.0967993450        3.2564748226
  H        16.7940867693        2.6205796444        2.2986413283
  H        16.6082292184        2.6180214026        4.1079325063
  C        16.2010848429        4.4489312348        3.1660569116
  H        16.7985964697        5.2560477962        3.4872543972
  C        15.9461825840        4.6854877865        1.5790581106
  O        16.3658172436        5.8524518195        1.4731453364
  O        15.3389759500        3.9914331898        0.6447577474
  C        14.8541585463        4.5966720342        4.0621687340
  H        15.1314043546        4.5324799758        5.1035897231
  H        14.4663833542        5.6187151391        3.8595757499
  C        14.2684763036        1.7597592520        3.8007173264
  O        14.3955048637        1.5147485152        2.4896129619
  O        14.4863185093        1.5366185271        5.0670678658
  C        13.8495896756        3.5735821934        3.5906907160
  H        13.8505488533        3.8807003063        2.5607195401
  C        12.3855412647        3.4600945714        3.8566110512
  H        11.9455233299        2.5937928848        3.3603991656
  H        12.1132008921        3.2932830612        4.9122114907
  C        11.6289717506        4.6543233065        3.3262710760
  H        11.8444091547        4.7893408258        2.2773922394
  C        11.9019149009        5.8558243546        4.0485658470
  O        12.4209481493        5.7886817915        5.3538925352
  O        11.5645037590        6.9991805511        3.5936329430
  C        10.1270867422        4.6216348234        3.5396009888
  H         9.9689342733        4.5708053603        4.6611822075
  H         9.6939855726        5.6549534900        3.2818663798
  C         9.5132249432        3.5812778962        2.6468575270
  H         9.8600654201        2.6382575387        3.0269609781
  C         9.9914132661        3.7423790499        1.1928389130
  O         9.7736671403        2.6830301118        0.5314491603
  O        10.5103286541        4.7832536591        0.7560126692
  C         7.9934835156        3.5714618136        2.7991238722
  H         7.8289297787        4.5550338407        2.2820483863
  H         7.5773587640        2.8229886114        2.1326869640
  C         7.2780027313        3.8967297358        4.0944574111
  H         7.6759938735        3.4736973893        5.0362560372
  C         7.3387115095        5.4469788417        4.1797205798
  O         6.9903494426        5.8909173532        3.0344901654
  O         7.7000666154        5.8512381562        5.3406121510
  C         5.7235372465        3.7008985744        4.0639282658
  H         5.3074168599        4.1122432023        3.1014631209
  H         5.2948761976        4.4352251514        4.8161809862
  C         5.2753627163        2.3002373606        4.3652240177
  H         6.0985810427        1.6367741263        3.9040230579
  C         5.4127815414        1.6098490702        5.8102965019
  O         5.9534049502        2.6302538763        6.5411916672
  O         5.1329065780        0.4076556908        6.0464825986
  C         3.9865544360        1.6470061486        3.7978773312
  H         4.0583152232        1.6622225030        2.6945732205
  H         3.8259902361        0.4880131508        4.0622011061
  C         2.8021640687        2.6626984426        4.2181223751
  H         3.1447412724        3.7389954684        4.1322979054
  C         1.5834143348        2.7553716361        3.1270433726
  O         1.9897586812        3.4093887809        2.0286958718
  O         0.3704314508        2.6248582164        3.5958140225
  C         2.2831976222        2.7310285550        5.7269275788
  H         2.5206646305        1.7283882437        6.2243681835
  H         2.4784702777        3.7777867221        6.1273282890
  H         1.1843195854        2.7029014374        5.5658396863
 Cu        19.9110650850        4.1930587183        6.9879793097
 Pb        13.3643119140        4.0209018813        6.3959555862
  O        20.8386485236        6.9562570336       10.5265378644
  H        20.7646498505        6.0108153156       10.3172875458
  H        20.8323743507        6.9274626405       11.5360971369
  O        18.6077346178        4.6131689460        9.1099717728
  H        19.6430883542        4.5673711061        9.1433810979
  H        18.4945236494        5.5865454768        9.1847549169
  O        15.0198365241        1.6654736672        7.6480198338
  H        14.7802752391        1.5608439522        8.6357742856
  H        14.7258469395        0.4782863144        7.3880296675
  O        12.1979015162        5.7293223210        8.3290973067
  H        12.3579543275        5.7188148076        9.3068170674
  H        12.0418372286        6.8910685435        8.2508416098
  O        19.5143108422        5.9192874423        7.0597044147
  H        19.7936972646        6.3147287342        7.8834744975
  H        19.7614730772        6.8414978281        6.3846298917
  O        21.1383495920        2.6348087450        6.7120371070
  H        22.1899725719        2.7692924247        6.6188700783
  H        20.9705804980        1.6187639232        6.7714592243
  O        18.0628123290        0.3779918698        4.8833670188
  H        18.0200547368       -0.7256270692        4.8723445159
  H        17.3784721529        0.4451932917        5.5994652917
  O        14.7822541068        5.8641691470        7.6502216401
  H        15.6404528998        5.7642782875        7.0877495277
  H        14.6570047902        6.9054025237        7.7611941324
  O        11.1375376747        1.6098197286        5.2248698753
  H        11.3072334989        0.5145955146        5.1739230595
  H        10.1518583636        1.5856946390        5.0458161246
  O        24.1326793922        4.7055630333        9.1374279543
  H        23.9201625152        4.4161276069        8.1680972128
  H        23.7415754263        5.6575163946        9.1425995142
  O         9.4532722278        4.5246941009        6.8828739206
  H         8.7929466445        4.1325213484        7.5715145732
  H         8.6975392274        4.7976676868        6.2903951031
  O        11.6721563775        8.0862596704        6.5708102459
  H        12.2853819535        8.9369202770        6.5773475163
  H        11.9591232883        7.0910516601        6.0385879381
  O        16.4754497345        5.7993614436        5.7425486273
  H        17.4998717286        5.6555705506        5.7549757097
  H        16.2737482133        6.8885659691        5.9019577541
  O        12.5838348715       -0.8495502125        7.6963345991
  H        11.6700654053       -0.8181869135        7.5322457950
  H        12.7027058585       -0.7524569792        8.6782270505
  O        19.3443135345        2.6502429694        9.1115688727
  H        19.2757713385        1.6202309898        8.9698765065
  H        20.3220371429        2.6980626418        9.3475591575
  O        20.4134021868        8.0960110385        5.3841216450
  H        19.9168917566        8.0816237044        4.5228783292
  H        20.8089833084        9.0157004335        5.5594946136
  O        14.2310357600        7.0608171583        3.2134208538
  H        14.9397792528        7.0478770495        2.5007210677
  H        14.3204545661        8.0535341031        3.4355505734
  O        11.6816383001        1.5681333029        8.9143014455
  H        11.5599145411        1.6111985691        9.8900689116
  H        10.7283563792        1.6307960422        8.6341964171
  O        14.2499516843        2.7320833226       10.5356054752
  H        14.0387565808        1.7253001807       10.5356764410
  H        15.1924008960        2.8696237113       10.7141390571
  O        16.2430719040        3.7928106320        9.2060557453
  H        17.1346798054        4.1393446371        9.0513162517
  H        15.6626541585        4.5621854092        8.8937953167
  O        14.3012340234        5.9631860679       10.5799888842
  H        13.9696790017        5.1149879186       10.2824244438
  H        14.6076901349        5.7375655608       11.5087414940
  O        21.4776905277        4.0384500598        9.6666460978
  H        21.8079442025        4.0632493148        8.6937459762
  H        22.2910235213        4.3459311557       10.1686872596
     166
 i =      151, time =       45.300, E =     -1043.8764814530
  C        27.7279398567        5.8399531816        6.3513550238
  O        28.0089864810        7.0147986760        6.7914004589
  O        28.4824317062        5.1756082953        5.5742747964
  C        26.3923067239        5.0418027563        6.6233826817
  H        26.3855571136        3.9910923859        6.3486283315
  H        26.1073685709        4.9688152889        7.7041062776
  C        25.3170936285        5.8991081590        5.9055550350
  H        24.2036330552        5.6594982813        6.1003367437
  H        25.4524588177        6.9158968415        6.2300676351
  C        25.3927523449        5.8093600122        4.2888498297
  H        26.4383360907        5.7591946398        3.9862513374
  C        25.0936351172        6.9996374216        3.3109352401
  O        24.6766518487        8.0873211246        3.4600826332
  O        25.3913321334        5.8801347372        1.9766456484
  C        24.3621063867        4.6489986286        3.8629975018
  H        24.3453754813        4.6783280081        2.7111564354
  H        24.7373599274        3.6356392123        4.1946432484
  C        22.9020412278        4.7305421467        4.3631375199
  H        22.6030661593        5.7241822495        4.1711363905
  C        22.7545610709        4.5243342665        5.7342506815
  O        21.9541143354        4.8582227460        6.6778173941
  O        23.4735606317        3.5510512221        6.2554079931
  C        21.8742080936        3.7749457983        3.4493842092
  H        22.5132948401        3.8492307470        2.4505644833
  H        21.7761152089        2.7336597279        3.5945153018
  C        20.5792295588        4.6678777779        3.2438458806
  H        20.3548998017        5.0852586130        4.2480171302
  C        20.8351467186        5.8906524073        2.3265363072
  O        21.3749434849        5.7936326229        1.1800565247
  O        20.3503218135        7.0342072094        2.7522783946
  C        19.0427784274        4.6150658022        2.7087858348
  H        18.8819979250        4.4653105295        1.6324272595
  H        18.7098785333        5.5877275720        2.9642930198
  C        18.4930035268        3.4130704765        3.3758987360
  H        19.1155223864        2.6014826881        3.0332594014
  C        18.5575833022        3.4685536443        4.8031969541
  O        18.2641459671        4.5926020401        5.3765669275
  O        18.5773556963        2.6285051219        5.7480951309
  C        17.0119647296        3.0960410808        3.2546958136
  H        16.7873985229        2.6225966891        2.2975047980
  H        16.6074682126        2.6126459100        4.1072659608
  C        16.2008802290        4.4518164360        3.1653340736
  H        16.7924205069        5.2528747605        3.4869571926
  C        15.9439239430        4.6812839578        1.5770856789
  O        16.3674716196        5.8517463933        1.4692219123
  O        15.3407798143        3.9894127958        0.6423545360
  C        14.8543010052        4.5980095846        4.0627964497
  H        15.1309078499        4.5363225920        5.0969641500
  H        14.4589822018        5.6273424273        3.8600410058
  C        14.2712076410        1.7528682279        3.7963165680
  O        14.3962437524        1.5061427704        2.4885165441
  O        14.4845809326        1.5399155416        5.0636981233
  C        13.8497465392        3.5739698361        3.5918555293
  H        13.8541527420        3.8744386225        2.5667624308
  C        12.3855538449        3.4645074227        3.8591798400
  H        11.9472853294        2.6001818487        3.3483537518
  H        12.1085754380        3.2953568438        4.9165215767
  C        11.6305780634        4.6557632342        3.3283570466
  H        11.8451112681        4.7872408808        2.2775756990
  C        11.9032949829        5.8577212875        4.0477334841
  O        12.4224148183        5.7836100279        5.3505086920
  O        11.5644380464        6.9991045600        3.5901655506
  C        10.1247107473        4.6224085827        3.5420700058
  H         9.9635750428        4.5644946111        4.6608250417
  H         9.6943173946        5.6530869301        3.2895326910
  C         9.5113788567        3.5857376719        2.6477733897
  H         9.8635611203        2.6360080061        3.0235938398
  C         9.9921243826        3.7452440189        1.1928174562
  O         9.7724754812        2.6849512874        0.5289339429
  O        10.5110738717        4.7844561945        0.7576079046
  C         7.9926461423        3.5728774078        2.7968770788
  H         7.8354903242        4.5481297310        2.2729704242
  H         7.5706155226        2.8233247120        2.1273846622
  C         7.2794935742        3.8983140710        4.0950889352
  H         7.6836981969        3.4718879056        5.0425320839
  C         7.3373620918        5.4488418433        4.1792690205
  O         6.9900282714        5.8904441132        3.0332726812
  O         7.6994943020        5.8508816110        5.3381463569
  C         5.7227304781        3.6989254701        4.0669035391
  H         5.3056508500        4.1188947413        3.1098484050
  H         5.2958227193        4.4353435488        4.8141559754
  C         5.2762707724        2.2992287760        4.3661656682
  H         6.0961105324        1.6375258305        3.9047763102
  C         5.4139032368        1.6103955653        5.8130566261
  O         5.9532957586        2.6310489072        6.5410617315
  O         5.1347644814        0.4067292843        6.0463476713
  C         3.9848931897        1.6475013996        3.7980423040
  H         4.0603973195        1.6677946275        2.6932391329
  H         3.8182392060        0.4929904606        4.0640414559
  C         2.8003285433        2.6690277676        4.2153186363
  H         3.1484085979        3.7379959053        4.1288557705
  C         1.5798890970        2.7559817789        3.1260622120
  O         1.9901216748        3.4078357227        2.0272134926
  O         0.3704899293        2.6237559765        3.5942257111
  C         2.2829570748        2.7319645924        5.7208197504
  H         2.5211638708        1.7301206075        6.2166492407
  H         2.4733853571        3.7862337826        6.1329178840
  H         1.1883118454        2.6879967849        5.5686510810
 Cu        19.9101193297        4.1905491755        6.9879663033
 Pb        13.3644870602        4.0214827267        6.3960577315
  O        20.8379006205        6.9528723365       10.5239060198
  H        20.7645063034        5.9963144234       10.3258712433
  H        20.8423671243        6.9299175397       11.5339068172
  O        18.6045080242        4.6123662100        9.1130120059
  H        19.6453143346        4.5642154637        9.1443174905
  H        18.4796897251        5.5822412677        9.1971492431
  O        15.0201534475        1.6631405410        7.6490368304
  H        14.7764293771        1.5494043320        8.6364639823
  H        14.7298226813        0.4834826998        7.3947972600
  O        12.1984332092        5.7241226085        8.3316718652
  H        12.3475143846        5.7151676740        9.3129505940
  H        12.0449272942        6.8858146116        8.2530905868
  O        19.5115386119        5.9190436847        7.0585912699
  H        19.7889751125        6.3037607083        7.8863494989
  H        19.7714571524        6.8427296697        6.3886968563
  O        21.1394683915        2.6360155879        6.7120934561
  H        22.1909654677        2.7786624941        6.6224637138
  H        20.9658247526        1.6148689226        6.7573194021
  O        18.0596564979        0.3763766794        4.8811852650
  H        18.0273281429       -0.7207355357        4.8637976026
  H        17.3877336207        0.4403533258        5.6102400709
  O        14.7822708894        5.8623445104        7.6493135184
  H        15.6393682171        5.7601899363        7.0871361118
  H        14.6541760158        6.9057404690        7.7546964715
  O        11.1344275175        1.6108462142        5.2292112612
  H        11.3066919378        0.5162981875        5.1761571184
  H        10.1560976415        1.5806989701        5.0366761598
  O        24.1344801774        4.7009329737        9.1390384959
  H        23.9176376919        4.4147256761        8.1742431052
  H        23.7379153492        5.6555128813        9.1416587106
  O         9.4522825112        4.5268173121        6.8831759469
  H         8.7809963957        4.1421085223        7.5834215301
  H         8.6911918629        4.8099224600        6.3052693451
  O        11.6727528140        8.0899739204        6.5746255761
  H        12.2937365559        8.9332352939        6.5898856878
  H        11.9435518232        7.0907123355        6.0513509867
  O        16.4767175065        5.8025288503        5.7430119463
  H        17.4995131310        5.6599278234        5.7492632578
  H        16.2729942138        6.8902435099        5.8995781007
  O        12.5866496816       -0.8552958735        7.6971568039
  H        11.6622568006       -0.8125076550        7.5396525695
  H        12.7129616597       -0.7502112674        8.6827671492
  O        19.3434910492        2.6539259932        9.1131908838
  H        19.2992554927        1.6237131086        8.9666913577
  H        20.3182641632        2.7000648087        9.3385529460
  O        20.4118814151        8.1009142582        5.3850643260
  H        19.9105898779        8.0893352246        4.5250813505
  H        20.8144623038        9.0175010865        5.5502660473
  O        14.2324879813        7.0602987368        3.2113921243
  H        14.9465932424        7.0455942929        2.5067868515
  H        14.3303096652        8.0534761965        3.4452914167
  O        11.6765277870        1.5699148889        8.9138092836
  H        11.5551068645        1.6038542976        9.8870958715
  H        10.7240835754        1.6274172739        8.6264240900
  O        14.2499034011        2.7354144940       10.5419909370
  H        14.0310173394        1.7301138779       10.5335030880
  H        15.1996238129        2.8516595546       10.7189912812
  O        16.2426393305        3.7911584275        9.2044328914
  H        17.1385095772        4.1419977633        9.0616790911
  H        15.6670839488        4.5558262777        8.8923312748
  O        14.2999448134        5.9597906137       10.5826819678
  H        13.9704173184        5.1209792277       10.3020685606
  H        14.6094711727        5.7456606556       11.5096274147
  O        21.4770995857        4.0385859696        9.6686404659
  H        21.8001511065        4.0609688147        8.6969863827
  H        22.2944946332        4.3671559404       10.1661351880
     166
 i =      152, time =       45.600, E =     -1043.8799707161
  C        27.7279288024        5.8369893983        6.3505024453
  O        28.0056817107        7.0126251165        6.7905572207
  O        28.4862601102        5.1742576583        5.5761403415
  C        26.3955509972        5.0404594214        6.6225985969
  H        26.3867463206        3.9884374452        6.3446091304
  H        26.1124118564        4.9683312305        7.6914196267
  C        25.3162317195        5.8981790011        5.9040252464
  H        24.2077561109        5.6621310955        6.1050820205
  H        25.4591971370        6.9199884750        6.2293027120
  C        25.3908165019        5.8116669570        4.2923782530
  H        26.4408983805        5.7608308638        3.9888413580
  C        25.0957212364        6.9946053991        3.3135838082
  O        24.6794070786        8.0844486309        3.4551480764
  O        25.3897085071        5.8839475108        1.9798278089
  C        24.3646906629        4.6488500481        3.8642831614
  H        24.3500624851        4.6834858303        2.7206236315
  H        24.7344552373        3.6357918720        4.1863794785
  C        22.9035666711        4.7305963843        4.3639272205
  H        22.6106298779        5.7276706675        4.1655598449
  C        22.7557539906        4.5229160781        5.7336811656
  O        21.9567825842        4.8565150813        6.6780241638
  O        23.4783818436        3.5548244645        6.2565876673
  C        21.8742544231        3.7701612856        3.4482457881
  H        22.5141031209        3.8458765042        2.4424821827
  H        21.7766109298        2.7273774018        3.5981297892
  C        20.5805536897        4.6663106975        3.2441636334
  H        20.3613935236        5.0742763170        4.2511958811
  C        20.8367437916        5.8928590460        2.3266501394
  O        21.3757138063        5.7942206756        1.1812164567
  O        20.3497720802        7.0332115133        2.7515153069
  C        19.0412202580        4.6157312818        2.7092183199
  H        18.8786470604        4.4765963793        1.6363830135
  H        18.7080074477        5.5878130820        2.9705485818
  C        18.4925348129        3.4149885942        3.3724529829
  H        19.1102661243        2.6074929340        3.0309855798
  C        18.5570133372        3.4683672108        4.8009988496
  O        18.2627581414        4.5952820822        5.3791236758
  O        18.5773596747        2.6326458138        5.7494030775
  C        17.0076308306        3.0953743340        3.2539313305
  H        16.7814141705        2.6242506630        2.2946023119
  H        16.6047245710        2.6058066947        4.1081155093
  C        16.1999793045        4.4549598717        3.1649457869
  H        16.7895899879        5.2517056908        3.4863810637
  C        15.9411423077        4.6771226883        1.5750789996
  O        16.3692215529        5.8517132538        1.4648632830
  O        15.3428840114        3.9879446785        0.6399106063
  C        14.8542718806        4.5991057247        4.0624000747
  H        15.1300019853        4.5401308927        5.0898019007
  H        14.4521478466        5.6361001677        3.8634883738
  C        14.2740052738        1.7464883943        3.7918351592
  O        14.3968308561        1.4979553156        2.4877320384
  O        14.4821466934        1.5440659462        5.0593130087
  C        13.8501660266        3.5745146501        3.5942106075
  H        13.8586739431        3.8681981940        2.5722714120
  C        12.3849091675        3.4680736740        3.8615132130
  H        11.9516700415        2.6073403101        3.3360462656
  H        12.1020998783        3.2970043029        4.9210385165
  C        11.6326849135        4.6574890255        3.3311824141
  H        11.8457972606        4.7839822737        2.2777437267
  C        11.9048864948        5.8599994914        4.0473029871
  O        12.4245108593        5.7796374687        5.3470787391
  O        11.5648219792        6.9993646080        3.5869120065
  C        10.1224149509        4.6234041455        3.5441533341
  H         9.9578700279        4.5592612588        4.6614279733
  H         9.6978301526        5.6523689108        3.2975494627
  C         9.5094891547        3.5895451670        2.6487747065
  H         9.8652581615        2.6336750040        3.0223861888
  C         9.9923907859        3.7477672638        1.1924497692
  O         9.7709370632        2.6863599608        0.5262169838
  O        10.5118702886        4.7852115374        0.7591393617
  C         7.9920511979        3.5749988731        2.7945587252
  H         7.8402854312        4.5396752404        2.2623471213
  H         7.5638221522        2.8243832735        2.1221429309
  C         7.2812386191        3.8995143480        4.0954170400
  H         7.6889669946        3.4683611623        5.0494621357
  C         7.3360537395        5.4503458605        4.1792976444
  O         6.9896276395        5.8896650905        3.0324317641
  O         7.6991106581        5.8503768429        5.3359664233
  C         5.7212654700        3.6975024790        4.0694031991
  H         5.3031824869        4.1259832663        3.1193280088
  H         5.2950019180        4.4342172319        4.8133886907
  C         5.2767299243        2.2973917657        4.3670332568
  H         6.0923787925        1.6369717396        3.9047360446
  C         5.4156574131        1.6117248156        5.8154145567
  O         5.9525553740        2.6315715219        6.5402500178
  O         5.1368268894        0.4064275273        6.0455646275
  C         3.9841786827        1.6486177981        3.7982661597
  H         4.0605717428        1.6719608694        2.6944077662
  H         3.8108108049        0.4980418735        4.0631191201
  C         2.7979055071        2.6748672151        4.2130621274
  H         3.1523236056        3.7379983898        4.1260706410
  C         1.5765129077        2.7561494540        3.1259193489
  O         1.9906892340        3.4060449998        2.0253462478
  O         0.3703726262        2.6234546687        3.5927268142
  C         2.2829671436        2.7336505557        5.7144393067
  H         2.5236637745        1.7353739468        6.2092644774
  H         2.4691737483        3.7904269946        6.1402401190
  H         1.1877624724        2.6755014146        5.5719468024
 Cu        19.9096517628        4.1881165670        6.9882863882
 Pb        13.3647051759        4.0221967673        6.3961063687
  O        20.8366838015        6.9497694564       10.5216730089
  H        20.7657221686        5.9821112181       10.3338092801
  H        20.8510175535        6.9329131915       11.5342988672
  O        18.6019338699        4.6116281294        9.1159473048
  H        19.6467201538        4.5601104301        9.1438896598
  H        18.4639573703        5.5801039594        9.2117417529
  O        15.0203060126        1.6599993560        7.6497759532
  H        14.7746853406        1.5416027376        8.6345003638
  H        14.7333276132        0.4889694411        7.4022699171
  O        12.1989210302        5.7193558916        8.3344263818
  H        12.3390799896        5.7108662205        9.3216023549
  H        12.0476004980        6.8787057362        8.2550597584
  O        19.5089077184        5.9186697669        7.0568541300
  H        19.7854103588        6.2907141706        7.8896269213
  H        19.7827283070        6.8442331735        6.3904294780
  O        21.1409828572        2.6372987543        6.7118784246
  H        22.1922125685        2.7872787597        6.6275036556
  H        20.9597135633        1.6101012639        6.7440009264
  O        18.0558913936        0.3752417406        4.8789526191
  H        18.0350667729       -0.7173424748        4.8577423378
  H        17.3975736125        0.4340720210        5.6207669467
  O        14.7831095578        5.8609222489        7.6486157685
  H        15.6373157771        5.7560154193        7.0856542080
  H        14.6513962663        6.9044302892        7.7470290094
  O        11.1314049430        1.6117331222        5.2337864290
  H        11.3052406785        0.5158055864        5.1782908300
  H        10.1622207401        1.5781885676        5.0291092876
  O        24.1363240227        4.6961943267        9.1406603202
  H        23.9165299378        4.4123818519        8.1802408477
  H        23.7335582761        5.6553647547        9.1419667932
  O         9.4515440162        4.5283946896        6.8843585146
  H         8.7692431920        4.1494657096        7.5915256430
  H         8.6856520249        4.8224201857        6.3200295190
  O        11.6738129607        8.0936017095        6.5788458753
  H        12.3011114683        8.9297980441        6.6035102605
  H        11.9309640998        7.0884711310        6.0637819975
  O        16.4777773171        5.8060095977        5.7438189969
  H        17.5005614426        5.6653305501        5.7425735899
  H        16.2712842926        6.8919809138        5.8950627293
  O        12.5895213064       -0.8616553181        7.6981939531
  H        11.6509243024       -0.8085477154        7.5477019265
  H        12.7231196291       -0.7524435342        8.6872287292
  O        19.3429304452        2.6574510458        9.1148707693
  H        19.3214171030        1.6289013166        8.9640194951
  H        20.3155463149        2.7007487276        9.3305268888
  O        20.4103721016        8.1058706269        5.3867654860
  H        19.9069557286        8.0977951883        4.5279154628
  H        20.8194951060        9.0174260311        5.5402729796
  O        14.2336593145        7.0592568531        3.2092717518
  H        14.9537120820        7.0417300137        2.5133738406
  H        14.3384266393        8.0556500385        3.4525506904
  O        11.6717776185        1.5721679636        8.9128122044
  H        11.5507248150        1.5961967904        9.8847741892
  H        10.7193799238        1.6226789017        8.6204125506
  O        14.2498090580        2.7381497477       10.5487015993
  H        14.0251367354        1.7360075932       10.5324677511
  H        15.2075169438        2.8350319400       10.7220747002
  O        16.2421410947        3.7902339664        9.2025869949
  H        17.1447931485        4.1438878173        9.0713939375
  H        15.6735999150        4.5483885233        8.8942221184
  O        14.2987020434        5.9564634555       10.5852829681
  H        13.9719300648        5.1247303808       10.3214091199
  H        14.6141179453        5.7524934851       11.5081705808
  O        21.4762467614        4.0384982448        9.6703686116
  H        21.7924469047        4.0597037101        8.7021715143
  H        22.2980275913        4.3870439279       10.1616734609
     166
 i =      153, time =       45.900, E =     -1043.8835460781
  C        27.7288396667        5.8342134634        6.3490738614
  O        28.0028705111        7.0108204030        6.7885808038
  O        28.4897330507        5.1728164639        5.5778696449
  C        26.3999285611        5.0390415605        6.6219907667
  H        26.3878938041        3.9846929710        6.3405358667
  H        26.1174550430        4.9675196744        7.6789495259
  C        25.3152798420        5.8977916890        5.9024802465
  H        24.2132731653        5.6645377607        6.1109091183
  H        25.4672001112        6.9226271078        6.2271612752
  C        25.3893512104        5.8144910129        4.2958039477
  H        26.4431895550        5.7629520536        3.9917983203
  C        25.0973661556        6.9891741594        3.3159047216
  O        24.6826018061        8.0817762139        3.4505444491
  O        25.3876952056        5.8882400762        1.9831191580
  C        24.3671435458        4.6495511475        3.8655402151
  H        24.3566320302        4.6871464713        2.7310501428
  H        24.7302303758        3.6350064184        4.1800074499
  C        22.9049915803        4.7308607919        4.3648201604
  H        22.6173509252        5.7332652051        4.1591909988
  C        22.7570709698        4.5213930279        5.7332223584
  O        21.9595761129        4.8549528315        6.6783356449
  O        23.4831460869        3.5587612822        6.2570364929
  C        21.8744966625        3.7656621449        3.4473338246
  H        22.5130855535        3.8398203412        2.4377430876
  H        21.7791095245        2.7195933170        3.6060806632
  C        20.5818008093        4.6646190093        3.2444154041
  H        20.3681231405        5.0612367243        4.2525714156
  C        20.8386790799        5.8951453194        2.3267795517
  O        21.3760632120        5.7946304548        1.1825559843
  O        20.3491838617        7.0321447566        2.7501159404
  C        19.0396514408        4.6166445351        2.7102388026
  H        18.8782029397        4.4865163815        1.6402951078
  H        18.7062082400        5.5887270096        2.9795968357
  C        18.4918468218        3.4172397491        3.3687634868
  H        19.1053642127        2.6141056309        3.0268649344
  C        18.5556436364        3.4679673129        4.7986445401
  O        18.2616351352        4.5981243879        5.3814589477
  O        18.5769056699        2.6363906962        5.7499277417
  C        17.0029047543        3.0948076739        3.2531211319
  H        16.7762148651        2.6239732476        2.2915620908
  H        16.6005824016        2.6001055452        4.1089048112
  C        16.1986984106        4.4578416483        3.1651200513
  H        16.7864795959        5.2539644679        3.4882268548
  C        15.9390338711        4.6726696374        1.5732502241
  O        16.3708370165        5.8513142257        1.4605296305
  O        15.3449129414        3.9866811747        0.6379084174
  C        14.8541471054        4.6003197270        4.0612587996
  H        15.1287611266        4.5423797513        5.0863335620
  H        14.4468558281        5.6459598998        3.8672168879
  C        14.2772724052        1.7408434036        3.7865788508
  O        14.3977483109        1.4904170730        2.4868160941
  O        14.4797545723        1.5484872962        5.0545122014
  C        13.8509398667        3.5754482317        3.5972570199
  H        13.8615512473        3.8613796740        2.5764165868
  C        12.3839629199        3.4710222090        3.8641821136
  H        11.9554925893        2.6163539881        3.3249782397
  H        12.0952156419        3.3010561875        4.9235484979
  C        11.6345186466        4.6587728267        3.3338237276
  H        11.8471907322        4.7839675099        2.2784797695
  C        11.9060108417        5.8621555271        4.0472004348
  O        12.4268590724        5.7755886788        5.3440297543
  O        11.5649439461        6.9993099299        3.5840958604
  C        10.1200394903        4.6241572255        3.5459408887
  H         9.9513744163        4.5518918725        4.6604496388
  H         9.7010201049        5.6496781333        3.3049276617
  C         9.5074466506        3.5930476491        2.6494297142
  H         9.8684233657        2.6311024327        3.0218865280
  C         9.9927148790        3.7502472395        1.1922371382
  O         9.7695693803        2.6878926710        0.5235760408
  O        10.5128793010        4.7864778756        0.7602999536
  C         7.9913851467        3.5765272676        2.7911494075
  H         7.8454277006        4.5302770991        2.2511546293
  H         7.5582651028        2.8253273261        2.1179375499
  C         7.2826743881        3.9014889741        4.0962154993
  H         7.6937206560        3.4667892511        5.0548633135
  C         7.3346645318        5.4528521327        4.1800069665
  O         6.9899436782        5.8888289505        3.0311070250
  O         7.6990618385        5.8494961520        5.3342233416
  C         5.7201374990        3.6963380060        4.0712515720
  H         5.2995433039        4.1348607223        3.1302216856
  H         5.2967503062        4.4311222108        4.8128374718
  C         5.2763971451        2.2958708701        4.3676676394
  H         6.0901712087        1.6392735888        3.9027681142
  C         5.4176585987        1.6131877903        5.8171558678
  O         5.9514484852        2.6320127114        6.5399056484
  O         5.1396084429        0.4065567532        6.0443468033
  C         3.9830485342        1.6500453534        3.7987835073
  H         4.0619156049        1.6735521079        2.6951255205
  H         3.8026444011        0.5007036749        4.0613998998
  C         2.7955967253        2.6806897640        4.2112658563
  H         3.1554324884        3.7377457619        4.1238362666
  C         1.5728660789        2.7577828568        3.1262280153
  O         1.9907662765        3.4043881785        2.0233506423
  O         0.3709192506        2.6228142661        3.5908123317
  C         2.2831115372        2.7356178700        5.7074161115
  H         2.5244596435        1.7395159032        6.2012710657
  H         2.4626863832        3.7917857984        6.1481682293
  H         1.1871763808        2.6638361544        5.5770874235
 Cu        19.9094510319        4.1859939238        6.9886438577
 Pb        13.3648309907        4.0228245456        6.3963022863
  O        20.8358004095        6.9468185456       10.5190452967
  H        20.7654501939        5.9702703188       10.3401120714
  H        20.8582257767        6.9391329678       11.5346795789
  O        18.5994152355        4.6108851098        9.1182952245
  H        19.6461231012        4.5559257879        9.1429795383
  H        18.4483240444        5.5803333661        9.2240113910
  O        15.0202171688        1.6557062075        7.6507027977
  H        14.7753370529        1.5369502418        8.6297400516
  H        14.7374259090        0.4958032047        7.4114497184
  O        12.1990002771        5.7154825837        8.3374632172
  H        12.3318481645        5.7064481695        9.3304691878
  H        12.0509205172        6.8742729765        8.2550485116
  O        19.5061014948        5.9186327593        7.0550749369
  H        19.7812792220        6.2781903314        7.8929847827
  H        19.7902308513        6.8464248892        6.3924579009
  O        21.1420227889        2.6384884185        6.7118195700
  H        22.1957146269        2.7945718940        6.6330345407
  H        20.9517203887        1.6081660134        6.7306250340
  O        18.0518786130        0.3746586508        4.8765551443
  H        18.0430931607       -0.7132429343        4.8490126731
  H        17.4086580994        0.4281805771        5.6298242589
  O        14.7830494163        5.8588045785        7.6481006549
  H        15.6348908588        5.7534772776        7.0834633414
  H        14.6503723854        6.9020532575        7.7384423488
  O        11.1285125083        1.6126169606        5.2379187925
  H        11.3036389239        0.5162718652        5.1763238025
  H        10.1680773301        1.5760427556        5.0219278178
  O        24.1382440134        4.6914983321        9.1420783608
  H        23.9166500530        4.4114122787        8.1896144803
  H        23.7307812848        5.6516413883        9.1428438389
  O         9.4505602655        4.5301248851        6.8859606440
  H         8.7599993106        4.1568220601        7.5987574048
  H         8.6819618652        4.8325496082        6.3339506853
  O        11.6754257950        8.0975122620        6.5827917076
  H        12.3073300365        8.9273297506        6.6149879888
  H        11.9212215799        7.0855676536        6.0743207916
  O        16.4787526976        5.8092946330        5.7447501727
  H        17.5012775494        5.6713012483        5.7356634242
  H        16.2735348159        6.8924936095        5.8900541193
  O        12.5926140799       -0.8675768822        7.6988915333
  H        11.6386695804       -0.8033536578        7.5578023142
  H        12.7342794009       -0.7581138115        8.6948799760
  O        19.3426388369        2.6619123343        9.1164903869
  H        19.3460679258        1.6335422360        8.9612637118
  H        20.3129496970        2.7021907227        9.3240052873
  O        20.4080554317        8.1102023861        5.3884512007
  H        19.9076926593        8.1048074762        4.5322365757
  H        20.8239795964        9.0157970616        5.5282145154
  O        14.2350169024        7.0580870925        3.2070059616
  H        14.9619683143        7.0368397215        2.5163775228
  H        14.3421681385        8.0550098362        3.4590237819
  O        11.6666814110        1.5745205870        8.9113524161
  H        11.5463930252        1.5912351779        9.8817932904
  H        10.7153044175        1.6173163763        8.6133225591
  O        14.2500196138        2.7407918241       10.5558694585
  H        14.0170594456        1.7419359418       10.5315601654
  H        15.2178389564        2.8194861121       10.7258034709
  O        16.2424062621        3.7897188136        9.2008289237
  H        17.1529013580        4.1443102331        9.0825358447
  H        15.6823903846        4.5402973613        8.8968147666
  O        14.2976518683        5.9535053400       10.5877265462
  H        13.9696537733        5.1284986696       10.3385442046
  H        14.6174553668        5.7585473712       11.5063287859
  O        21.4749672654        4.0382089420        9.6718458254
  H        21.7843594910        4.0611835233        8.7065611010
  H        22.3022603950        4.4056895783       10.1555270587
     166
 i =      154, time =       46.200, E =     -1043.8866778529
  C        27.7297027450        5.8309928502        6.3480324102
  O        28.0002966116        7.0091484758        6.7871734644
  O        28.4928606041        5.1709173221        5.5799445799
  C        26.4038022101        5.0377223828        6.6216195926
  H        26.3933180822        3.9771880390        6.3359331879
  H        26.1209077201        4.9660026735        7.6695859583
  C        25.3136077317        5.8972437694        5.9010772536
  H        24.2206773657        5.6665679217        6.1195546948
  H        25.4744356546        6.9264960241        6.2238065164
  C        25.3879375068        5.8172694977        4.2992943197
  H        26.4474978499        5.7652472557        3.9916697157
  C        25.0987078131        6.9841675716        3.3179005200
  O        24.6855578747        8.0793762007        3.4451056092
  O        25.3853708402        5.8924646468        1.9868646988
  C        24.3693609211        4.6500377176        3.8666649286
  H        24.3608161101        4.6903504725        2.7425004927
  H        24.7232524828        3.6377557244        4.1726278974
  C        22.9062358124        4.7308642568        4.3653054869
  H        22.6241573100        5.7398585740        4.1537490187
  C        22.7581665090        4.5196979996        5.7327839178
  O        21.9621836988        4.8536106821        6.6785350865
  O        23.4872759557        3.5617574999        6.2579842939
  C        21.8743303450        3.7615588284        3.4465095597
  H        22.5143373761        3.8327912006        2.4331770715
  H        21.7851328647        2.7104850435        3.6159113055
  C        20.5825585861        4.6635408363        3.2445576915
  H        20.3735441388        5.0472447861        4.2520994728
  C        20.8407282337        5.8976375328        2.3280979090
  O        21.3769802831        5.7949801016        1.1843137460
  O        20.3483414034        7.0313088027        2.7487138443
  C        19.0386192690        4.6175453801        2.7112743047
  H        18.8776761204        4.4984479151        1.6419513357
  H        18.7042296788        5.5918500714        2.9890598978
  C        18.4905935843        3.4189096079        3.3644092125
  H        19.1031186773        2.6218279087        3.0210072284
  C        18.5542997099        3.4677581612        4.7964760179
  O        18.2605334864        4.6010094713        5.3838219173
  O        18.5763467319        2.6405349316        5.7500303495
  C        16.9981038812        3.0940382408        3.2524223820
  H        16.7712951502        2.6225101696        2.2898276645
  H        16.5968256851        2.5956271265        4.1109674329
  C        16.1976321253        4.4606352152        3.1657237644
  H        16.7854321236        5.2591329412        3.4897402844
  C        15.9375726858        4.6685472580        1.5720278937
  O        16.3728480068        5.8505226603        1.4564009712
  O        15.3470453525        3.9848120587        0.6363625429
  C        14.8543430922        4.6011124686        4.0605861075
  H        15.1267249234        4.5459908355        5.0855940700
  H        14.4415079558        5.6559893022        3.8731959943
  C        14.2806637196        1.7343276852        3.7817140663
  O        14.3984853374        1.4838843939        2.4858338712
  O        14.4772331842        1.5529784616        5.0495033397
  C        13.8516265024        3.5755591153        3.6007201685
  H        13.8657674643        3.8529813113        2.5795398878
  C        12.3839162366        3.4747788483        3.8668074287
  H        11.9603572080        2.6240308900        3.3158915002
  H        12.0858346319        3.3044004171        4.9253121893
  C        11.6362351719        4.6599016917        3.3358361040
  H        11.8476595644        4.7836913498        2.2791647927
  C        11.9075231830        5.8648786923        4.0472897227
  O        12.4292449779        5.7714285298        5.3405546986
  O        11.5652138482        6.9991800190        3.5813245055
  C        10.1175631456        4.6249676886        3.5478395765
  H         9.9463611639        4.5445999766        4.6588997258
  H         9.7085000123        5.6442831179        3.3113251207
  C         9.5060894376        3.5966282735        2.6497120600
  H         9.8711873789        2.6281035462        3.0209457502
  C         9.9929929994        3.7524573133        1.1919598718
  O         9.7674928614        2.6896281776        0.5207449624
  O        10.5143793626        4.7872711993        0.7612341411
  C         7.9907567661        3.5779515131        2.7882224400
  H         7.8477607244        4.5197689580        2.2404803217
  H         7.5521397768        2.8254382772        2.1133007356
  C         7.2839849945        3.9036773522        4.0965635143
  H         7.6946385522        3.4657666373        5.0605120586
  C         7.3331144612        5.4551671152        4.1807193132
  O         6.9902070879        5.8885562447        3.0298908896
  O         7.6984704793        5.8485199045        5.3320350179
  C         5.7192414853        3.6952928841        4.0726743696
  H         5.2947028367        4.1433666477        3.1409963367
  H         5.2976550053        4.4279188821        4.8126882789
  C         5.2763358814        2.2944867659        4.3682380077
  H         6.0893029397        1.6420295606        3.9023131825
  C         5.4206200192        1.6148012627        5.8185981652
  O         5.9504016166        2.6321093222        6.5395179998
  O         5.1421370953        0.4072312096        6.0429933403
  C         3.9816063180        1.6513946801        3.7992757083
  H         4.0646290086        1.6741127161        2.6975846975
  H         3.7913157759        0.5023156185        4.0604966663
  C         2.7927866208        2.6868823627        4.2092374464
  H         3.1569316092        3.7335629658        4.1195365647
  C         1.5690916847        2.7596441461        3.1258470325
  O         1.9914786279        3.4019462261        2.0211508811
  O         0.3711610348        2.6225529060        3.5885403009
  C         2.2833114683        2.7379895719        5.7005212362
  H         2.5267794094        1.7431412192        6.1966441911
  H         2.4570896347        3.7931124300        6.1548918998
  H         1.1866765179        2.6526180760        5.5821624858
 Cu        19.9089577230        4.1839226233        6.9889503993
 Pb        13.3649295736        4.0235566750        6.3964015606
  O        20.8353823237        6.9439165960       10.5164168720
  H        20.7654306888        5.9569576952       10.3505057144
  H        20.8627996078        6.9459920241       11.5347568537
  O        18.5967838842        4.6104753811        9.1199547951
  H        19.6461446882        4.5532047481        9.1439505194
  H        18.4322296779        5.5779917016        9.2377925315
  O        15.0197014187        1.6507543548        7.6519596836
  H        14.7774434647        1.5321464928        8.6239688975
  H        14.7417718635        0.5015420739        7.4208088678
  O        12.1988976098        5.7119671734        8.3405193602
  H        12.3274155303        5.7028138300        9.3385354082
  H        12.0524057564        6.8714695047        8.2544537261
  O        19.5036661468        5.9182531180        7.0531437709
  H        19.7770272860        6.2696734574        7.8958088096
  H        19.7984136305        6.8494614208        6.3974212909
  O        21.1434117119        2.6392866555        6.7114641334
  H        22.1992003553        2.8019668161        6.6363701479
  H        20.9410767826        1.6089594048        6.7184715209
  O        18.0485131636        0.3743133495        4.8746766805
  H        18.0499468624       -0.7093270760        4.8397069459
  H        17.4192438202        0.4213862890        5.6369744924
  O        14.7828763892        5.8564662943        7.6476608476
  H        15.6326221180        5.7521073170        7.0808638368
  H        14.6493485016        6.9020257095        7.7320089143
  O        11.1251856328        1.6132458998        5.2426808331
  H        11.3030045636        0.5168691240        5.1724704847
  H        10.1736191359        1.5760507201        5.0156352437
  O        24.1407891107        4.6870224159        9.1434805126
  H        23.9163112196        4.4092328384        8.1955468566
  H        23.7301867835        5.6477069018        9.1448586973
  O         9.4493894510        4.5316627632        6.8874478468
  H         8.7518645100        4.1640575816        7.6034757161
  H         8.6771084603        4.8426496424        6.3449430482
  O        11.6775976372        8.1017039846        6.5866508804
  H        12.3144651517        8.9254210627        6.6257694455
  H        11.9132600359        7.0832724779        6.0862957910
  O        16.4798390784        5.8132939432        5.7463412791
  H        17.5011767856        5.6792775984        5.7274607759
  H        16.2748386431        6.8915399218        5.8839039515
  O        12.5955281350       -0.8732638516        7.6992104971
  H        11.6275685701       -0.7991199239        7.5672410378
  H        12.7425053884       -0.7650281055        8.7015509854
  O        19.3424860331        2.6659951931        9.1183777701
  H        19.3686783357        1.6395246698        8.9583929179
  H        20.3085226481        2.7026275257        9.3159284215
  O        20.4059732965        8.1143385713        5.3897703052
  H        19.9081866167        8.1119991062        4.5355851918
  H        20.8283888648        9.0165299326        5.5162776991
  O        14.2366600707        7.0564709508        3.2049616889
  H        14.9736640396        7.0325942970        2.5217373223
  H        14.3470876082        8.0566741379        3.4652655336
  O        11.6615957350        1.5772978159        8.9099950829
  H        11.5417309399        1.5874070029        9.8766080692
  H        10.7116993928        1.6147900224        8.6064586414
  O        14.2504498808        2.7432924048       10.5628143488
  H        14.0111728247        1.7454002653       10.5301694683
  H        15.2261600255        2.8032494727       10.7323885706
  O        16.2427106067        3.7889792873        9.1990472382
  H        17.1582194763        4.1454396696        9.0939019196
  H        15.6919403000        4.5333060134        8.9011175270
  O        14.2970403525        5.9501289697       10.5905082217
  H        13.9647713633        5.1298141210       10.3525043298
  H        14.6213460527        5.7633108316       11.5029914876
  O        21.4735874007        4.0389218925        9.6729501571
  H        21.7765404121        4.0599966299        8.7118987710
  H        22.3049487194        4.4264167584       10.1506787502
     166
 i =      155, time =       46.500, E =     -1043.8893525164
  C        27.7309233461        5.8277671847        6.3469176914
  O        27.9979203122        7.0077578743        6.7853283181
  O        28.4962330157        5.1691902935        5.5823119623
  C        26.4077944750        5.0365473678        6.6207951558
  H        26.3966414169        3.9710000101        6.3306779835
  H        26.1244495883        4.9628063315        7.6619682510
  C        25.3128313923        5.8964462810        5.9000570191
  H        24.2282379442        5.6699334458        6.1289928092
  H        25.4815623095        6.9332725296        6.2185779555
  C        25.3864225482        5.8194544361        4.3022937994
  H        26.4512503923        5.7659739140        3.9948442285
  C        25.1002333793        6.9788378541        3.3198252560
  O        24.6881544757        8.0770629576        3.4396100544
  O        25.3831043502        5.8965139255        1.9907707048
  C        24.3721220238        4.6505148869        3.8676389648
  H        24.3661629534        4.6917576646        2.7515157887
  H        24.7158955609        3.6404732994        4.1639676225
  C        22.9077914762        4.7302143910        4.3662669272
  H        22.6291983892        5.7428860719        4.1475010857
  C        22.7588052342        4.5181669217        5.7329916385
  O        21.9649558048        4.8522792304        6.6785165141
  O        23.4915653596        3.5640771606        6.2589402959
  C        21.8739392843        3.7577278825        3.4456714501
  H        22.5138118677        3.8295739639        2.4292320400
  H        21.7885231503        2.7008918286        3.6257003314
  C        20.5829932123        4.6628683665        3.2445694278
  H        20.3783577625        5.0307740401        4.2516413325
  C        20.8425043997        5.9002196494        2.3295920608
  O        21.3783615046        5.7955282453        1.1861978263
  O        20.3473657347        7.0298984865        2.7475213671
  C        19.0370419359        4.6182688023        2.7124100126
  H        18.8765322149        4.5090852178        1.6437992339
  H        18.7004136618        5.5963887815        2.9972244490
  C        18.4898035606        3.4204676460        3.3602905947
  H        19.1009888192        2.6291251425        3.0171562758
  C        18.5530874562        3.4676284934        4.7935178107
  O        18.2593906717        4.6039142542        5.3855975975
  O        18.5757335306        2.6449475761        5.7495327847
  C        16.9936879676        3.0929948139        3.2511539340
  H        16.7661900968        2.6202535464        2.2889223716
  H        16.5946410683        2.5905488782        4.1117819449
  C        16.1960698564        4.4640061226        3.1668912205
  H        16.7870252406        5.2645439675        3.4910437975
  C        15.9365375902        4.6646273756        1.5708403161
  O        16.3743133424        5.8496260926        1.4517540705
  O        15.3494395788        3.9829622918        0.6355535168
  C        14.8544379547        4.6018083985        4.0596296406
  H        15.1258391647        4.5505004444        5.0874128194
  H        14.4348936169        5.6655799344        3.8770460043
  C        14.2844345589        1.7279861330        3.7767393439
  O        14.3990844841        1.4779342773        2.4857075180
  O        14.4749850575        1.5574179536        5.0445403902
  C        13.8522750971        3.5752176647        3.6035298242
  H        13.8706280573        3.8436997994        2.5802896181
  C        12.3837835560        3.4777992076        3.8696851573
  H        11.9647351784        2.6336646131        3.3035402603
  H        12.0759807134        3.3079054398        4.9257908324
  C        11.6380004303        4.6605262044        3.3384283086
  H        11.8482414164        4.7838376469        2.2787399116
  C        11.9082012372        5.8676045966        4.0473522309
  O        12.4318214443        5.7670333648        5.3370175739
  O        11.5659278248        6.9992347252        3.5780010281
  C        10.1149964139        4.6262134971        3.5492838231
  H         9.9423764350        4.5386666633        4.6599542108
  H         9.7160025437        5.6393284490        3.3147501501
  C         9.5047222556        3.6003107046        2.6497304096
  H         9.8734415482        2.6261801610        3.0186981759
  C         9.9927756879        3.7545824457        1.1912545344
  O         9.7651727654        2.6916647004        0.5176973210
  O        10.5152597163        4.7875324277        0.7624863857
  C         7.9903525540        3.5795287883        2.7852140939
  H         7.8464867008        4.5114455785        2.2298195304
  H         7.5453939814        2.8229532482        2.1080243259
  C         7.2855038823        3.9053807277        4.0967975451
  H         7.6966301038        3.4639917799        5.0623338242
  C         7.3314428175        5.4577861557        4.1810070613
  O         6.9903977292        5.8878504654        3.0294154868
  O         7.6977323065        5.8467958284        5.3298674168
  C         5.7189541821        3.6939833225        4.0744363819
  H         5.2930398443        4.1507907466        3.1513096736
  H         5.2967396571        4.4250297896        4.8115364236
  C         5.2761684495        2.2936206143        4.3686938980
  H         6.0886148191        1.6430055143        3.8996918619
  C         5.4233418977        1.6167526222        5.8196121974
  O         5.9496115189        2.6323891764        6.5387611802
  O         5.1443996187        0.4077229212        6.0416994235
  C         3.9800628102        1.6522983464        3.8008327800
  H         4.0657062696        1.6734683831        2.6982001675
  H         3.7814349731        0.5065800457        4.0640545801
  C         2.7906225328        2.6924821099        4.2072307612
  H         3.1561958964        3.7298201164        4.1145708498
  C         1.5657504022        2.7617937200        3.1257495646
  O         1.9927185882        3.3994701140        2.0193289746
  O         0.3712060337        2.6222792978        3.5861677459
  C         2.2835898397        2.7395970186        5.6936672106
  H         2.5299304603        1.7479247328        6.1920316729
  H         2.4525498338        3.7933517247        6.1619145957
  H         1.1869728328        2.6408798640        5.5866773019
 Cu        19.9085570684        4.1821200384        6.9893540516
 Pb        13.3649699812        4.0242768426        6.3964853675
  O        20.8353061325        6.9414283300       10.5138387787
  H        20.7653405156        5.9422764996       10.3587170097
  H        20.8689217251        6.9523857625       11.5381517045
  O        18.5943349171        4.6103528796        9.1212649946
  H        19.6414873441        4.5475374745        9.1441870401
  H        18.4160218959        5.5778627924        9.2518673419
  O        15.0187372186        1.6454421309        7.6535360203
  H        14.7804078563        1.5278268103        8.6175830693
  H        14.7454507418        0.5071983665        7.4291873236
  O        12.1992344107        5.7087114546        8.3433943554
  H        12.3228091757        5.7005508212        9.3422867872
  H        12.0539608796        6.8707195696        8.2517401029
  O        19.5012011679        5.9179019459        7.0519613194
  H        19.7714605819        6.2616277783        7.8994223225
  H        19.8062783675        6.8510594484        6.4031558477
  O        21.1444442604        2.6405014087        6.7110859410
  H        22.2041052272        2.8073119597        6.6425709365
  H        20.9357243080        1.6119336023        6.7041070466
  O        18.0448094910        0.3743969761        4.8732833913
  H        18.0566002233       -0.7057030772        4.8307150219
  H        17.4282725639        0.4148496507        5.6441773023
  O        14.7827126335        5.8544298540        7.6473568549
  H        15.6298770188        5.7521827966        7.0764017535
  H        14.6503400804        6.9047061844        7.7240665649
  O        11.1219621339        1.6134384717        5.2473427470
  H        11.3035223866        0.5166773771        5.1694180264
  H        10.1785007009        1.5772639748        5.0099639594
  O        24.1440501103        4.6822223391        9.1450509152
  H        23.9170282995        4.4072762736        8.2021906334
  H        23.7313289363        5.6427274508        9.1462117675
  O         9.4479132061        4.5330398651        6.8886539641
  H         8.7419132553        4.1710953550        7.6078413874
  H         8.6739992206        4.8519691690        6.3533565822
  O        11.6799305580        8.1059536898        6.5898233245
  H        12.3205413731        8.9220894154        6.6379666671
  H        11.9067200954        7.0822610855        6.0956801208
  O        16.4810383356        5.8166556125        5.7477354287
  H        17.5016082560        5.6884864238        5.7205670545
  H        16.2764236062        6.8890824987        5.8794411029
  O        12.5993624985       -0.8781765055        7.7000873251
  H        11.6178209097       -0.7971692619        7.5790900185
  H        12.7499829101       -0.7733877104        8.7065883002
  O        19.3419245321        2.6696296417        9.1197729486
  H        19.3879400498        1.6455039847        8.9537821423
  H        20.3034106036        2.7045652102        9.3084850489
  O        20.4038758601        8.1180142452        5.3918418686
  H        19.9074894812        8.1212280212        4.5366078858
  H        20.8325005461        9.0167383754        5.5051915316
  O        14.2382278604        7.0547916284        3.2027963572
  H        14.9841916372        7.0252685437        2.5269605889
  H        14.3498715649        8.0562263442        3.4690902597
  O        11.6563746454        1.5798205417        8.9080281195
  H        11.5355759265        1.5866963082        9.8723434491
  H        10.7084709920        1.6135619544        8.6020196098
  O        14.2502613084        2.7450678214       10.5694714907
  H        14.0069209247        1.7492372637       10.5301444974
  H        15.2335537381        2.7877073158       10.7386666123
  O        16.2422332644        3.7874832075        9.1973551639
  H        17.1660014839        4.1487688513        9.1061283017
  H        15.7016614251        4.5249004546        8.9049528774
  O        14.2962457140        5.9473282071       10.5932116616
  H        13.9603207896        5.1284687153       10.3658085790
  H        14.6294457207        5.7714849612       11.4986926982
  O        21.4725986460        4.0391570744        9.6735990330
  H        21.7681597262        4.0569069544        8.7183996133
  H        22.3047264129        4.4464249611       10.1438950178
     166
 i =      156, time =       46.800, E =     -1043.8926477617
  C        27.7323336020        5.8245416270        6.3455968801
  O        27.9951804300        7.0071479734        6.7835371205
  O        28.4997275605        5.1678235451        5.5843313815
  C        26.4123464818        5.0357246375        6.6194839773
  H        26.3972095673        3.9658158679        6.3256652601
  H        26.1291001415        4.9582922117        7.6534783819
  C        25.3120421584        5.8952986748        5.8988404335
  H        24.2363091222        5.6741466839        6.1401298688
  H        25.4894507471        6.9420693952        6.2144612358
  C        25.3839264348        5.8226807660        4.3057307469
  H        26.4554542226        5.7658107805        3.9957502053
  C        25.1019755062        6.9733942942        3.3210494778
  O        24.6909232933        8.0754548309        3.4344968695
  O        25.3810611550        5.9001601402        1.9947114883
  C        24.3740667710        4.6517811232        3.8685429552
  H        24.3697307872        4.6933730921        2.7622074573
  H        24.7118667570        3.6444391013        4.1563440941
  C        22.9096728417        4.7294866945        4.3669512541
  H        22.6336933115        5.7477311491        4.1436160093
  C        22.7593654406        4.5169316854        5.7340306124
  O        21.9677064901        4.8512638238        6.6787811123
  O        23.4959686121        3.5663461349        6.2593910970
  C        21.8730488491        3.7536907402        3.4447356896
  H        22.5137075000        3.8259356770        2.4260780720
  H        21.7913727312        2.6911182436        3.6366446379
  C        20.5837649640        4.6616270538        3.2453079776
  H        20.3848658675        5.0137399239        4.2531487171
  C        20.8447038171        5.9033980278        2.3318024933
  O        21.3802434871        5.7956723041        1.1879401512
  O        20.3459165655        7.0282367484        2.7462525695
  C        19.0359797039        4.6181604483        2.7140173545
  H        18.8747641399        4.5216150794        1.6449347239
  H        18.6944064121        5.6033947260        3.0070809756
  C        18.4886603548        3.4220349589        3.3561979276
  H        19.1013438045        2.6359292715        3.0101018208
  C        18.5514345607        3.4681767081        4.7910437964
  O        18.2576272887        4.6057493267        5.3873376924
  O        18.5759566749        2.6501061130        5.7484035466
  C        16.9889527587        3.0924078412        3.2503721575
  H        16.7632525882        2.6189185337        2.2895474698
  H        16.5941180645        2.5886270038        4.1122589223
  C        16.1947131005        4.4682682955        3.1678272870
  H        16.7892139293        5.2699077166        3.4907265657
  C        15.9358588528        4.6613502935        1.5696477832
  O        16.3762947701        5.8480282165        1.4475117785
  O        15.3516039271        3.9812982224        0.6351089025
  C        14.8546162613        4.6026676018        4.0588004269
  H        15.1234244905        4.5544953778        5.0917168401
  H        14.4292617457        5.6765399867        3.8837362257
  C        14.2887965999        1.7226385593        3.7714193678
  O        14.4002282597        1.4728188343        2.4859019556
  O        14.4731646626        1.5622345312        5.0398044745
  C        13.8532254290        3.5750936980        3.6058116042
  H        13.8756177696        3.8348327125        2.5813708651
  C        12.3841250952        3.4810135738        3.8726860483
  H        11.9678370185        2.6413017635        3.2936588151
  H        12.0680357357        3.3100162613        4.9265476287
  C        11.6390186478        4.6602383032        3.3411337884
  H        11.8469091981        4.7816898088        2.2761971676
  C        11.9089103736        5.8708435028        4.0471692362
  O        12.4344547207        5.7629682974        5.3335833760
  O        11.5662392003        6.9988432071        3.5750414650
  C        10.1129741886        4.6274118501        3.5505739616
  H         9.9386798511        4.5347491495        4.6582719659
  H         9.7233114946        5.6362643703        3.3186969466
  C         9.5030172299        3.6045486224        2.6500708521
  H         9.8731854233        2.6255730648        3.0156324128
  C         9.9927968466        3.7563113728        1.1905370365
  O         9.7631357065        2.6937474390        0.5153046048
  O        10.5158446839        4.7871794777        0.7635583815
  C         7.9899700546        3.5815108141        2.7820454998
  H         7.8450918117        4.5053527095        2.2202801727
  H         7.5380396326        2.8225477209        2.1034768709
  C         7.2859424986        3.9071830250        4.0970687318
  H         7.6969459932        3.4619036507        5.0655295997
  C         7.3303693843        5.4601999721        4.1806023455
  O         6.9903829124        5.8876779577        3.0290648646
  O         7.6972006364        5.8447842636        5.3282860050
  C         5.7186112235        3.6924431001        4.0764600415
  H         5.2917406333        4.1564745971        3.1612093543
  H         5.2968614556        4.4231155937        4.8110279977
  C         5.2759105577        2.2929825463        4.3683892529
  H         6.0873425816        1.6441889642        3.9005595481
  C         5.4258594094        1.6185175474        5.8208665702
  O         5.9487180973        2.6327053866        6.5378484473
  O         5.1461044822        0.4085614686        6.0402940921
  C         3.9782677613        1.6534143612        3.8017633442
  H         4.0664199763        1.6734174857        2.6999882048
  H         3.7714041455        0.5111125925        4.0678737742
  C         2.7889424561        2.6980079471        4.2051323460
  H         3.1548221967        3.7241462649        4.1077335212
  C         1.5624321801        2.7634308237        3.1259199061
  O         1.9939031839        3.3970788612        2.0184457662
  O         0.3713155243        2.6224262471        3.5842804288
  C         2.2835428098        2.7412804401        5.6874316833
  H         2.5305106510        1.7536400892        6.1884733087
  H         2.4466766002        3.7913090686        6.1656588961
  H         1.1869525263        2.6302804211        5.5904031420
 Cu        19.9082876924        4.1802389772        6.9896079336
 Pb        13.3651196636        4.0250488424        6.3966590989
  O        20.8349434510        6.9396047376       10.5109539606
  H        20.7627508651        5.9299886182       10.3674154319
  H        20.8754882565        6.9581361990       11.5394892479
  O        18.5917988920        4.6101112112        9.1227641515
  H        19.6364594128        4.5426867437        9.1427118798
  H        18.4015291425        5.5766083206        9.2645502300
  O        15.0174689311        1.6400822616        7.6548663967
  H        14.7842227132        1.5274445546        8.6100332320
  H        14.7510093397        0.5145869700        7.4372561932
  O        12.2002903740        5.7058007267        8.3456089609
  H        12.3189264330        5.6962580192        9.3470343191
  H        12.0527524046        6.8710026256        8.2469858579
  O        19.4987864689        5.9175017108        7.0508260196
  H        19.7648651707        6.2514267510        7.9030698659
  H        19.8139115108        6.8517019222        6.4089096559
  O        21.1458825174        2.6425640547        6.7111634972
  H        22.2078997419        2.8109371990        6.6475563116
  H        20.9287522573        1.6163443766        6.6870646449
  O        18.0412456921        0.3744536133        4.8719841671
  H        18.0635788300       -0.7062368878        4.8212018154
  H        17.4356075066        0.4085376993        5.6515260651
  O        14.7826883278        5.8525985337        7.6463720080
  H        15.6270199790        5.7528604855        7.0719632974
  H        14.6503652857        6.9083299658        7.7154637767
  O        11.1186775254        1.6133162104        5.2523452558
  H        11.3050139683        0.5133318232        5.1662541623
  H        10.1824608771        1.5810952534        5.0051439944
  O        24.1464875672        4.6773987561        9.1465898923
  H        23.9185632331        4.4088472898        8.2069333997
  H        23.7332850162        5.6375673619        9.1477401300
  O         9.4459789912        4.5346425926        6.8903107662
  H         8.7330091251        4.1774532408        7.6116247955
  H         8.6653075524        4.8590503709        6.3599126691
  O        11.6821020806        8.1103759849        6.5930084571
  H        12.3238967691        8.9210523681        6.6498309676
  H        11.8985992091        7.0806727752        6.1026109460
  O        16.4814637896        5.8199462596        5.7491114118
  H        17.5028451257        5.6991033515        5.7130293115
  H        16.2810124624        6.8851102353        5.8744931628
  O        12.6030350343       -0.8821279851        7.7007798943
  H        11.6112277971       -0.7958501868        7.5935924623
  H        12.7577864133       -0.7829390266        8.7097041337
  O        19.3417716411        2.6731064380        9.1221898180
  H        19.4059948201        1.6538622610        8.9478301531
  H        20.2995616418        2.7047735158        9.3008075989
  O        20.4019308553        8.1220986542        5.3936948346
  H        19.9059083799        8.1259063747        4.5352373193
  H        20.8342088984        9.0170028404        5.4935909773
  O        14.2406412701        7.0529764603        3.2006145410
  H        14.9945605445        7.0161235206        2.5329452944
  H        14.3523216890        8.0562312087        3.4744826136
  O        11.6511424127        1.5829139898        8.9059525871
  H        11.5290901195        1.5824378291        9.8688601279
  H        10.7064959709        1.6105283006        8.5967026233
  O        14.2500360945        2.7468680249       10.5761408084
  H        14.0059642919        1.7531020470       10.5308601625
  H        15.2380807982        2.7734137415       10.7460407032
  O        16.2416675783        3.7864599000        9.1954391205
  H        17.1709998467        4.1504288207        9.1188621568
  H        15.7120099554        4.5170154642        8.9092911372
  O        14.2956831254        5.9440288945       10.5952238490
  H        13.9547628189        5.1212862632       10.3774035093
  H        14.6380662036        5.7806261842       11.4941382137
  O        21.4719772749        4.0394826451        9.6743304182
  H        21.7629963868        4.0569223088        8.7247844670
  H        22.3028960255        4.4662367246       10.1368412526
     166
 i =      157, time =       47.100, E =     -1043.8969668673
  C        27.7333058979        5.8214099759        6.3448538442
  O        27.9928915499        7.0066965899        6.7822387079
  O        28.5029014039        5.1662577887        5.5866898762
  C        26.4167635658        5.0343789996        6.6178713352
  H        26.3979043789        3.9590783391        6.3206450788
  H        26.1353049426        4.9542421241        7.6437482315
  C        25.3111958308        5.8940122008        5.8977731377
  H        24.2435265824        5.6806585402        6.1507966254
  H        25.4971025603        6.9507980285        6.2110641883
  C        25.3820219133        5.8251001333        4.3093565273
  H        26.4619312530        5.7617414251        3.9950360434
  C        25.1033076575        6.9676153463        3.3216834473
  O        24.6938305198        8.0748192597        3.4297775441
  O        25.3786908062        5.9045208003        1.9990310579
  C        24.3761384402        4.6521105562        3.8695158977
  H        24.3719180312        4.6950094859        2.7724468575
  H        24.7100165918        3.6485322696        4.1475786861
  C        22.9117049333        4.7277143507        4.3674198876
  H        22.6395878017        5.7559216725        4.1407386974
  C        22.7600983913        4.5149753055        5.7353540200
  O        21.9701843634        4.8502952152        6.6787625187
  O        23.5008096963        3.5683721212        6.2596314650
  C        21.8722161255        3.7503271479        3.4429922620
  H        22.5139857278        3.8243032846        2.4246831916
  H        21.7923940468        2.6810258275        3.6471717280
  C        20.5839698868        4.6600791355        3.2454083658
  H        20.3903999589        4.9977570670        4.2556689620
  C        20.8469889936        5.9067454451        2.3353519879
  O        21.3820967049        5.7952274245        1.1894461553
  O        20.3448819292        7.0263036651        2.7449574027
  C        19.0347678280        4.6177006337        2.7149486964
  H        18.8745228747        4.5323972107        1.6469667810
  H        18.6898947427        5.6107997334        3.0188209851
  C        18.4878180406        3.4242753903        3.3526049639
  H        19.1007095582        2.6423110331        3.0025033610
  C        18.5495603051        3.4691525767        4.7893867069
  O        18.2566165748        4.6070092865        5.3888024272
  O        18.5757472626        2.6550862980        5.7472672829
  C        16.9841826800        3.0920746823        3.2502277128
  H        16.7616991553        2.6199781171        2.2899782943
  H        16.5961205435        2.5883067774        4.1177018866
  C        16.1934812107        4.4716024164        3.1688914598
  H        16.7910783908        5.2783221977        3.4909321741
  C        15.9338838479        4.6584146184        1.5682499005
  O        16.3776753014        5.8463996728        1.4424180265
  O        15.3538648993        3.9803396862        0.6348012693
  C        14.8550190668        4.6030617749        4.0583813676
  H        15.1241779067        4.5580038589        5.0979693730
  H        14.4266280873        5.6858469804        3.8915665425
  C        14.2923878210        1.7169727017        3.7660178811
  O        14.4019710018        1.4687675049        2.4862648622
  O        14.4710726152        1.5663827829        5.0343034358
  C        13.8545643365        3.5751197769        3.6084374976
  H        13.8775475558        3.8220386606        2.5804794849
  C        12.3840164735        3.4836473532        3.8757523870
  H        11.9689841990        2.6470871476        3.2865950729
  H        12.0631401188        3.3133805181        4.9280976640
  C        11.6402118047        4.6592063609        3.3435100720
  H        11.8471738055        4.7776446619        2.2737559039
  C        11.9097219841        5.8738002311        4.0473831164
  O        12.4370156969        5.7587775976        5.3300411923
  O        11.5661253026        6.9979439781        3.5728110587
  C        10.1114559932        4.6289852930        3.5520882950
  H         9.9320421012        4.5318417993        4.6568777303
  H         9.7294572846        5.6345822932        3.3208534609
  C         9.5009987634        3.6084836309        2.6506153166
  H         9.8727917063        2.6251543183        3.0133154100
  C         9.9927739255        3.7584035117        1.1903811415
  O         9.7614465976        2.6954687056        0.5123196453
  O        10.5168276431        4.7868784170        0.7645385430
  C         7.9899435190        3.5832232432        2.7792871254
  H         7.8426131809        4.4999023370        2.2083810961
  H         7.5317641970        2.8195831509        2.1030972037
  C         7.2864759167        3.9089203105        4.0970709662
  H         7.6963220818        3.4580045187        5.0676086733
  C         7.3296320837        5.4628270379        4.1799854960
  O         6.9904811428        5.8882136009        3.0287532983
  O         7.6967962515        5.8430418315        5.3275212469
  C         5.7176622859        3.6905986605        4.0782716527
  H         5.2895612248        4.1610118755        3.1695104397
  H         5.2955459758        4.4213993517        4.8080570964
  C         5.2752903894        2.2915313381        4.3687747652
  H         6.0865461334        1.6463924635        3.9025763205
  C         5.4275121176        1.6205973849        5.8225841052
  O         5.9469379418        2.6331023308        6.5362875460
  O         5.1471747682        0.4091755821        6.0386416720
  C         3.9772296932        1.6542331885        3.8017976363
  H         4.0644448668        1.6707543751        2.7039374967
  H         3.7613713226        0.5145457547        4.0729487933
  C         2.7866463808        2.7041630985        4.2025587177
  H         3.1541028560        3.7205035110        4.0990024046
  C         1.5589258409        2.7649681209        3.1259221611
  O         1.9949290716        3.3947831802        2.0182245380
  O         0.3718618304        2.6225872164        3.5829317944
  C         2.2829460391        2.7437648025        5.6808396173
  H         2.5328545035        1.7576361709        6.1870646314
  H         2.4394891733        3.7880771119        6.1712068273
  H         1.1871426966        2.6230900197        5.5937196003
 Cu        19.9080697141        4.1783544068        6.9898711179
 Pb        13.3653750146        4.0259677018        6.3968621507
  O        20.8341691725        6.9376860406       10.5081576676
  H        20.7621927427        5.9181570377       10.3771465272
  H        20.8821296644        6.9656717852       11.5401763115
  O        18.5889343186        4.6099466429        9.1249406338
  H        19.6299913698        4.5384630727        9.1394985227
  H        18.3885552641        5.5765981403        9.2768462505
  O        15.0159077338        1.6340819017        7.6563537501
  H        14.7858120929        1.5257633612        8.6019650578
  H        14.7591296466        0.5182395940        7.4450827440
  O        12.2010619345        5.7028624525        8.3472361210
  H        12.3135727920        5.6948437189        9.3499819866
  H        12.0513785044        6.8715078144        8.2408468584
  O        19.4961516506        5.9167226934        7.0498106850
  H        19.7603997107        6.2406643321        7.9082020024
  H        19.8220203268        6.8535199138        6.4182858070
  O        21.1477564283        2.6447261453        6.7105595350
  H        22.2114868040        2.8114095448        6.6522780326
  H        20.9249820031        1.6230200023        6.6698146512
  O        18.0372074027        0.3746767080        4.8706473598
  H        18.0708660989       -0.7051968317        4.8127197887
  H        17.4429503283        0.4034092887        5.6585871881
  O        14.7821932669        5.8509845990        7.6452259165
  H        15.6229214416        5.7534227524        7.0696309979
  H        14.6483403600        6.9105558525        7.7090205472
  O        11.1152822998        1.6127799186        5.2569579831
  H        11.3044019845        0.5079024166        5.1661638254
  H        10.1851909932        1.5854199009        4.9990415137
  O        24.1484433075        4.6725445437        9.1482553110
  H        23.9201946319        4.4092850532        8.2095158644
  H        23.7356701441        5.6312552783        9.1503866241
  O         9.4441000259        4.5370752056        6.8920273218
  H         8.7253832220        4.1830604527        7.6141463565
  H         8.6558139831        4.8649730007        6.3683292026
  O        11.6838358774        8.1145402634        6.5965596892
  H        12.3302979304        8.9212266488        6.6594113432
  H        11.8894332569        7.0788275050        6.1110274522
  O        16.4818550552        5.8228271380        5.7498828347
  H        17.5039675919        5.7124894711        5.7075879560
  H        16.2874080700        6.8821921316        5.8699628450
  O        12.6071287401       -0.8863219559        7.7012035920
  H        11.6050540742       -0.7988115428        7.6095256520
  H        12.7628002609       -0.7940436843        8.7136883429
  O        19.3415555928        2.6763253292        9.1242109108
  H        19.4222972477        1.6616663953        8.9416282932
  H        20.2971631629        2.7057844670        9.2930967234
  O        20.4003784536        8.1256733044        5.3961408579
  H        19.9046886782        8.1289715215        4.5349356817
  H        20.8370658187        9.0205637236        5.4825507134
  O        14.2424873618        7.0516189727        3.1985231459
  H        15.0056725288        7.0082800931        2.5373436150
  H        14.3554766271        8.0530319664        3.4773921643
  O        11.6458848900        1.5858256653        8.9037867662
  H        11.5220043747        1.5799529536        9.8661138356
  H        10.7040839965        1.6078418036        8.5923031597
  O        14.2503978368        2.7485315981       10.5827892379
  H        14.0035902657        1.7553338676       10.5314388473
  H        15.2409755067        2.7584684756       10.7521339084
  O        16.2413404641        3.7852616909        9.1935165106
  H        17.1752038797        4.1525950514        9.1301403386
  H        15.7174829267        4.5117852872        8.9114211739
  O        14.2951449139        5.9412609290       10.5979621577
  H        13.9503456595        5.1128068368       10.3848763343
  H        14.6462858484        5.7906976235       11.4903878375
  O        21.4712451080        4.0402054793        9.6749415763
  H        21.7558332016        4.0570083850        8.7289391882
  H        22.2974823891        4.4854512278       10.1308540868
     166
 i =      158, time =       47.400, E =     -1043.9033295518
  C        27.7350011871        5.8182071119        6.3439881507
  O        27.9897130626        7.0057563006        6.7806484896
  O        28.5060830275        5.1645671733        5.5888521336
  C        26.4213623112        5.0338661476        6.6163545002
  H        26.3964485125        3.9532088185        6.3118722674
  H        26.1386920414        4.9486707457        7.6385559198
  C        25.3101380729        5.8928942567        5.8965277937
  H        24.2499621240        5.6868616067        6.1635179202
  H        25.5033019905        6.9607513830        6.2068538201
  C        25.3803931012        5.8275973439        4.3122560485
  H        26.4677063840        5.7573316780        3.9946140396
  C        25.1037752743        6.9626519298        3.3227694027
  O        24.6967021443        8.0751208318        3.4252015291
  O        25.3770507098        5.9081751405        2.0037847865
  C        24.3778016927        4.6521913432        3.8705948435
  H        24.3731777489        4.6984513370        2.7838988864
  H        24.7071694035        3.6545773933        4.1386349438
  C        22.9143045199        4.7259769084        4.3676772713
  H        22.6456695693        5.7638010094        4.1381428734
  C        22.7610737700        4.5125582512        5.7369019566
  O        21.9727485988        4.8494101983        6.6794420866
  O        23.5057207809        3.5700561894        6.2598124854
  C        21.8718019207        3.7465917550        3.4402600996
  H        22.5120445538        3.8235139884        2.4251717212
  H        21.7943918055        2.6719885242        3.6587321499
  C        20.5843677337        4.6583961614        3.2455531431
  H        20.3963499876        4.9807783571        4.2620659289
  C        20.8495128835        5.9091992656        2.3382681576
  O        21.3842199642        5.7953661607        1.1913002491
  O        20.3434462501        7.0248532096        2.7434683449
  C        19.0338039216        4.6175209035        2.7151698103
  H        18.8742376534        4.5412746366        1.6475148563
  H        18.6863460281        5.6156676438        3.0285466542
  C        18.4869379737        3.4263560074        3.3488586840
  H        19.0980172694        2.6490683018        2.9952806187
  C        18.5474702795        3.4701294573        4.7874458609
  O        18.2556216125        4.6083646312        5.3899976244
  O        18.5751325383        2.6594670835        5.7464990697
  C        16.9793124143        3.0919339966        3.2496046714
  H        16.7574307347        2.6215371670        2.2901463042
  H        16.5945261860        2.5867977634        4.1227120452
  C        16.1931022691        4.4744048633        3.1698932904
  H        16.7939375094        5.2865817862        3.4945505510
  C        15.9317904950        4.6558811118        1.5667758593
  O        16.3788759255        5.8444889983        1.4367882874
  O        15.3563024426        3.9797557625        0.6342938404
  C        14.8546703216        4.6032405490        4.0574963930
  H        15.1282690123        4.5602924907        5.1020396418
  H        14.4254595093        5.6926292001        3.8993894279
  C        14.2952192061        1.7113119688        3.7607245087
  O        14.4035394650        1.4655083689        2.4869173960
  O        14.4686117485        1.5712203367        5.0283609409
  C        13.8555738046        3.5760999219        3.6105302946
  H        13.8810188847        3.8091090875        2.5763295641
  C        12.3833075214        3.4865128923        3.8785997371
  H        11.9702158570        2.6540367881        3.2787450533
  H        12.0563167672        3.3176982103        4.9282031559
  C        11.6416810320        4.6581853931        3.3462345008
  H        11.8439914875        4.7710016891        2.2714595315
  C        11.9108250350        5.8771306208        4.0473990047
  O        12.4393018858        5.7552948297        5.3267238422
  O        11.5658774669        6.9968376811        3.5701475181
  C        10.1101991666        4.6305010589        3.5537449911
  H         9.9240930192        4.5311214040        4.6534414304
  H         9.7362823888        5.6325781945        3.3223962210
  C         9.4999589679        3.6124301353        2.6513835912
  H         9.8754418918        2.6237685148        3.0093266486
  C         9.9925826144        3.7603456616        1.1901329998
  O         9.7599160016        2.6967978119        0.5095545309
  O        10.5180206980        4.7865698441        0.7651453023
  C         7.9889162876        3.5838579261        2.7766439122
  H         7.8383281300        4.4961293628        2.1953605773
  H         7.5280468834        2.8152036385        2.1047043269
  C         7.2869956846        3.9107607963        4.0969699159
  H         7.6939484894        3.4537232572        5.0679613885
  C         7.3293610152        5.4651664933        4.1794294455
  O         6.9903380670        5.8878999992        3.0281787609
  O         7.6966410279        5.8416058352        5.3274193527
  C         5.7164083711        3.6887812857        4.0807161557
  H         5.2915157578        4.1651120383        3.1761836695
  H         5.2922393359        4.4198369611        4.8051465118
  C         5.2748665836        2.2900547330        4.3695157943
  H         6.0817164825        1.6479058360        3.9052843809
  C         5.4293008801        1.6225469337        5.8238928468
  O         5.9456381668        2.6334220766        6.5346944510
  O         5.1484348913        0.4100332096        6.0370504306
  C         3.9759980279        1.6555015412        3.8016416870
  H         4.0621387005        1.6669683587        2.7098712031
  H         3.7503791235        0.5194150400        4.0791236608
  C         2.7846478485        2.7101216295        4.2003875009
  H         3.1556235321        3.7154710795        4.0863936985
  C         1.5561909553        2.7662455527        3.1257799384
  O         1.9959806178        3.3920538386        2.0177902667
  O         0.3719727299        2.6236165417        3.5814158916
  C         2.2828164028        2.7459025084        5.6750498045
  H         2.5393799871        1.7591740725        6.1874213734
  H         2.4330206570        3.7816351078        6.1741615255
  H         1.1884841411        2.6184610089        5.5972180564
 Cu        19.9078522001        4.1763599677        6.9898943145
 Pb        13.3654168824        4.0268265116        6.3968668447
  O        20.8331135178        6.9357194837       10.5055951020
  H        20.7627528538        5.9056603447       10.3854480084
  H        20.8898358264        6.9736779824       11.5411970082
  O        18.5862765608        4.6100428605        9.1277125320
  H        19.6222381646        4.5356615994        9.1350704287
  H        18.3779899013        5.5781219642        9.2883563878
  O        15.0148255761        1.6273379323        7.6577835393
  H        14.7850297418        1.5256429543        8.5951045526
  H        14.7692227108        0.5208207326        7.4544196563
  O        12.2021721761        5.7007766236        8.3493200635
  H        12.3068287130        5.6916843297        9.3520845619
  H        12.0468796403        6.8706454032        8.2360546248
  O        19.4938332079        5.9155441279        7.0486402726
  H        19.7568770156        6.2305379146        7.9167676575
  H        19.8289683791        6.8569539852        6.4290715992
  O        21.1490316493        2.6469285925        6.7104475197
  H        22.2145545564        2.8101658850        6.6563329683
  H        20.9214524287        1.6312871288        6.6512257545
  O        18.0330553892        0.3747040078        4.8695481745
  H        18.0784971544       -0.7042106398        4.8052958625
  H        17.4492609424        0.3967803054        5.6656166068
  O        14.7814129483        5.8494815316        7.6448284783
  H        15.6180697689        5.7551676712        7.0674935063
  H        14.6454415270        6.9132427321        7.7032507830
  O        11.1121042449        1.6113494365        5.2616565393
  H        11.3017245790        0.5053451501        5.1652481767
  H        10.1869029469        1.5879018214        4.9916953762
  O        24.1499900134        4.6677659007        9.1489406934
  H        23.9191372322        4.4105295830        8.2099690777
  H        23.7384159540        5.6228199381        9.1535005555
  O         9.4418249326        4.5398320975        6.8932629509
  H         8.7220149743        4.1922403892        7.6151030009
  H         8.6454017546        4.8694120415        6.3755846053
  O        11.6855698884        8.1184213779        6.5999297061
  H        12.3355464165        8.9226895903        6.6674896540
  H        11.8801158140        7.0760163357        6.1207675520
  O        16.4829063112        5.8261068114        5.7506962355
  H        17.5049726480        5.7257932568        5.7018570026
  H        16.2932778879        6.8799212816        5.8631136930
  O        12.6116853258       -0.8900188052        7.7019572251
  H        11.5981207808       -0.8027460350        7.6247138852
  H        12.7688498903       -0.8080356783        8.7158401036
  O        19.3412154254        2.6790059391        9.1264938576
  H        19.4363362719        1.6673292123        8.9355104189
  H        20.2957867727        2.7071595033        9.2847083953
  O        20.3991556700        8.1291153036        5.3990925239
  H        19.9074718119        8.1306731019        4.5337568155
  H        20.8409837939        9.0222337595        5.4696905812
  O        14.2450504092        7.0500286160        3.1959199834
  H        15.0147971666        7.0017476199        2.5405001941
  H        14.3596008356        8.0489593705        3.4810516347
  O        11.6406124029        1.5890432733        8.9015972917
  H        11.5141468105        1.5807348677        9.8652843790
  H        10.7015712395        1.6079493788        8.5870574638
  O        14.2506557421        2.7500281326       10.5891738904
  H        14.0003770518        1.7582783842       10.5310968063
  H        15.2431484058        2.7452427197       10.7597803397
  O        16.2409250347        3.7835489380        9.1914045476
  H        17.1753130488        4.1528011056        9.1424081020
  H        15.7222692117        4.5100413722        8.9121580528
  O        14.2951013942        5.9383259927       10.6007997933
  H        13.9446728732        5.1012007832       10.3923896678
  H        14.6542575585        5.7983482334       11.4903061729
  O        21.4712370425        4.0410437090        9.6763840114
  H        21.7481803240        4.0578795712        8.7320879473
  H        22.2928312801        4.5023955533       10.1231833516
     166
 i =      159, time =       47.700, E =     -1043.9101738580
  C        27.7372696515        5.8150393563        6.3428620170
  O        27.9865988607        7.0043583059        6.7791618349
  O        28.5091921470        5.1624090003        5.5911876124
  C        26.4253734405        5.0341185603        6.6148277175
  H        26.3976541489        3.9469984498        6.3035687685
  H        26.1417895927        4.9433250537        7.6357520816
  C        25.3089051877        5.8918651682        5.8950310337
  H        24.2591635237        5.6950835057        6.1746032534
  H        25.5103878939        6.9694422074        6.2040506460
  C        25.3791527069        5.8295648639        4.3152029070
  H        26.4718440686        5.7541254214        3.9957465018
  C        25.1037986645        6.9577059694        3.3237974582
  O        24.6992261725        8.0752436983        3.4200749210
  O        25.3751252825        5.9115701903        2.0084750294
  C        24.3794067651        4.6526070530        3.8714504360
  H        24.3763021233        4.7001990340        2.7946759851
  H        24.7048443295        3.6577094583        4.1309761829
  C        22.9160576718        4.7241422269        4.3673550907
  H        22.6483648605        5.7708831697        4.1348197960
  C        22.7623389272        4.5104130992        5.7395607353
  O        21.9752838965        4.8484150776        6.6800529279
  O        23.5104799899        3.5715781729        6.2599732465
  C        21.8717890434        3.7436421815        3.4370555449
  H        22.5066739923        3.8214420519        2.4269293970
  H        21.7988929019        2.6631870533        3.6706318965
  C        20.5845314691        4.6571476273        3.2451635893
  H        20.4008981313        4.9635612940        4.2688322597
  C        20.8520899079        5.9120133356        2.3407598302
  O        21.3864985039        5.7955180521        1.1928412263
  O        20.3421213568        7.0228248767        2.7416823108
  C        19.0325413486        4.6164482544        2.7166501671
  H        18.8722741987        4.5509782741        1.6459674375
  H        18.6814923558        5.6195757121        3.0380451524
  C        18.4851034096        3.4281758841        3.3445397079
  H        19.0968078809        2.6542205226        2.9872892023
  C        18.5451227535        3.4709740798        4.7853797788
  O        18.2540282867        4.6099333665        5.3910387536
  O        18.5743999743        2.6638965978        5.7460191655
  C        16.9749520233        3.0914192876        3.2488834437
  H        16.7516183596        2.6219350190        2.2918241467
  H        16.5934734585        2.5859038526        4.1289193383
  C        16.1921078964        4.4766724604        3.1701662634
  H        16.8000111573        5.2945391691        3.4981783628
  C        15.9297143837        4.6539221036        1.5651177407
  O        16.3803446292        5.8420439273        1.4309604666
  O        15.3586529338        3.9787393656        0.6337552003
  C        14.8535656561        4.6034035067        4.0563901886
  H        15.1346860029        4.5646022879        5.1093237917
  H        14.4262423565        5.6998729604        3.9077346595
  C        14.2981770173        1.7060948292        3.7551834191
  O        14.4053130489        1.4628196260        2.4874528807
  O        14.4659019162        1.5758096665        5.0226502048
  C        13.8565728210        3.5771797828        3.6114910738
  H        13.8844055701        3.7977333024        2.5695467757
  C        12.3818746312        3.4892583323        3.8812615689
  H        11.9678103671        2.6627888419        3.2731185885
  H        12.0498822889        3.3212500336        4.9273587261
  C        11.6427390635        4.6569632992        3.3492259656
  H        11.8426873210        4.7601178633        2.2675052700
  C        11.9117473638        5.8808378249        4.0470250970
  O        12.4415081741        5.7517041396        5.3234316502
  O        11.5656010059        6.9964099522        3.5675857783
  C        10.1091895233        4.6323784557        3.5559881229
  H         9.9167774982        4.5304217022        4.6482438610
  H         9.7430054007        5.6321933810        3.3255002110
  C         9.4991129982        3.6158591784        2.6513753996
  H         9.8778823950        2.6217231474        3.0050337039
  C         9.9923643939        3.7619534313        1.1894135504
  O         9.7587360376        2.6981125491        0.5065981125
  O        10.5186955982        4.7861793139        0.7653334119
  C         7.9877908498        3.5842807355        2.7738274838
  H         7.8322027674        4.4905054957        2.1832680947
  H         7.5263919364        2.8111800937        2.1060092906
  C         7.2873313026        3.9128067420        4.0967330185
  H         7.6917586758        3.4533308237        5.0680646788
  C         7.3288207775        5.4675029766        4.1792095762
  O         6.9904930266        5.8873325974        3.0268848067
  O         7.6966830257        5.8395767552        5.3268678826
  C         5.7150703206        3.6874409331        4.0827837138
  H         5.2978130465        4.1668737333        3.1837536093
  H         5.2904413824        4.4164407488        4.8007674031
  C         5.2744071302        2.2884632469        4.3707414808
  H         6.0777590062        1.6458691728        3.9064631984
  C         5.4307505769        1.6249604765        5.8254148031
  O         5.9444952673        2.6336076408        6.5336669594
  O         5.1493913457        0.4110056716        6.0352933926
  C         3.9743788704        1.6573314047        3.8012840522
  H         4.0586566104        1.6602643453        2.7136187712
  H         3.7419975232        0.5189889914        4.0855246009
  C         2.7829290814        2.7161355452        4.1985549249
  H         3.1572036265        3.7108138557        4.0734935625
  C         1.5533255329        2.7671637384        3.1250400536
  O         1.9966269414        3.3889003480        2.0175397612
  O         0.3720774582        2.6245242303        3.5797195730
  C         2.2826815185        2.7485659342        5.6690478386
  H         2.5452733421        1.7608988936        6.1884643264
  H         2.4256473745        3.7730491891        6.1751624025
  H         1.1888907824        2.6134717204        5.5994134975
 Cu        19.9074223157        4.1746593714        6.9898513288
 Pb        13.3655514608        4.0276313978        6.3968510656
  O        20.8317168747        6.9339742820       10.5025606008
  H        20.7631679460        5.8935500678       10.3943059503
  H        20.8978178586        6.9799639344       11.5407247929
  O        18.5832567178        4.6106000452        9.1308520792
  H        19.6129677312        4.5327067780        9.1307317241
  H        18.3695735919        5.5791338340        9.3010733666
  O        15.0135008287        1.6206149228        7.6591299933
  H        14.7861162866        1.5257840068        8.5898318163
  H        14.7804256944        0.5224962644        7.4607150699
  O        12.2025006010        5.6989392551        8.3509756497
  H        12.3005056564        5.6894868775        9.3499937441
  H        12.0449584925        6.8715775033        8.2293208065
  O        19.4910701357        5.9145411066        7.0470744146
  H        19.7515522493        6.2239743035        7.9239539147
  H        19.8359133658        6.8605923710        6.4434120385
  O        21.1509960143        2.6492479513        6.7100788640
  H        22.2148100102        2.8076492827        6.6624796267
  H        20.9179859519        1.6416423383        6.6351537988
  O        18.0296260544        0.3744770197        4.8672916228
  H        18.0864371137       -0.7019210413        4.7972243240
  H        17.4541096833        0.3902900994        5.6713845339
  O        14.7817739532        5.8480339962        7.6443295018
  H        15.6136410222        5.7565550117        7.0679589212
  H        14.6435091366        6.9169822120        7.7005874968
  O        11.1094580578        1.6099730461        5.2664854895
  H        11.2984715761        0.5042722813        5.1620000491
  H        10.1861258508        1.5892969576        4.9843460898
  O        24.1514907486        4.6624701091        9.1494678652
  H        23.9144595834        4.4105703576        8.2104986996
  H        23.7424567123        5.6128161894        9.1578176674
  O         9.4397311693        4.5423283016        6.8945455383
  H         8.7212382274        4.2019516920        7.6142859741
  H         8.6346904245        4.8719249740        6.3842986189
  O        11.6877693440        8.1224294500        6.6034883772
  H        12.3390359994        8.9244559284        6.6776085638
  H        11.8712057650        7.0744517932        6.1294609246
  O        16.4837959137        5.8299297577        5.7521756594
  H        17.5099862130        5.7387050153        5.6941593994
  H        16.2978844218        6.8792128273        5.8558637332
  O        12.6157029204       -0.8929616106        7.7031172088
  H        11.5950535916       -0.8085336975        7.6361939902
  H        12.7737072844       -0.8207871436        8.7161080226
  O        19.3405574912        2.6809281141        9.1292459306
  H        19.4502607276        1.6759104573        8.9299755196
  H        20.2953117884        2.7092621461        9.2743718267
  O        20.3979825880        8.1318842963        5.4022199582
  H        19.9114461156        8.1295456612        4.5329041666
  H        20.8442996226        9.0231913106        5.4554319457
  O        14.2473618664        7.0480290979        3.1931737222
  H        15.0245461627        6.9969163432        2.5439130739
  H        14.3633093308        8.0457822175        3.4828411123
  O        11.6354093519        1.5924038049        8.8994423115
  H        11.5065420527        1.5804538445        9.8654591480
  H        10.7000148024        1.6088997536        8.5816198499
  O        14.2506766230        2.7520209898       10.5952572967
  H        13.9968406238        1.7625636374       10.5298440058
  H        15.2456998291        2.7304858693       10.7677103763
  O        16.2404883641        3.7817610006        9.1893891225
  H        17.1783893596        4.1511156740        9.1569955783
  H        15.7253403523        4.5107602844        8.9118143289
  O        14.2946456376        5.9360077507       10.6036000667
  H        13.9390201160        5.0897678798       10.3961771798
  H        14.6621016801        5.8053837050       11.4928935172
  O        21.4715492614        4.0421818358        9.6776527190
  H        21.7413052794        4.0580519925        8.7353271989
  H        22.2848566858        4.5209686476       10.1136707322
     166
 i =      160, time =       48.000, E =     -1043.9162986796
  C        27.7391786854        5.8116229122        6.3422053227
  O        27.9834192318        7.0035989863        6.7774706084
  O        28.5127436778        5.1602731064        5.5935753306
  C        26.4290631321        5.0343342685        6.6128175217
  H        26.3980187497        3.9410211341        6.2951969391
  H        26.1437584410        4.9365193805        7.6347093473
  C        25.3080655711        5.8913818562        5.8929538565
  H        24.2682310373        5.7026128334        6.1854879342
  H        25.5165208116        6.9736412333        6.2017301026
  C        25.3775654900        5.8315235086        4.3185980482
  H        26.4744674495        5.7525705608        3.9971575076
  C        25.1045287768        6.9524285418        3.3256981646
  O        24.7016698415        8.0760803431        3.4150463953
  O        25.3732942183        5.9148803172        2.0128089618
  C        24.3812465209        4.6526613032        3.8729315129
  H        24.3799225645        4.7015698137        2.8052218512
  H        24.7032092630        3.6598058370        4.1208303216
  C        22.9176852943        4.7219340106        4.3663751683
  H        22.6510485296        5.7741186886        4.1307337638
  C        22.7635705985        4.5074374130        5.7426826615
  O        21.9777641328        4.8468175826        6.6800887671
  O        23.5153782968        3.5728335398        6.2601184177
  C        21.8719754188        3.7407719626        3.4340363838
  H        22.5022680493        3.8220996372        2.4306959375
  H        21.8042600243        2.6562069810        3.6816413508
  C        20.5847480410        4.6562036849        3.2443861885
  H        20.4048311723        4.9450017837        4.2747107328
  C        20.8546018000        5.9145646178        2.3437770811
  O        21.3883937768        5.7953400172        1.1940129608
  O        20.3403390681        7.0205523900        2.7400215322
  C        19.0311160434        4.6156308086        2.7182634138
  H        18.8703016402        4.5594849178        1.6456830576
  H        18.6740356013        5.6236051934        3.0475226994
  C        18.4833133636        3.4306635349        3.3404177795
  H        19.0973356112        2.6562589135        2.9774399488
  C        18.5429876452        3.4724261770        4.7837348542
  O        18.2532117688        4.6115170809        5.3920732033
  O        18.5735276728        2.6681597777        5.7455208598
  C        16.9700744729        3.0900573154        3.2475097078
  H        16.7446282125        2.6235431504        2.2916680668
  H        16.5947761774        2.5861800458        4.1343262416
  C        16.1901652667        4.4784880403        3.1699916613
  H        16.8060290191        5.3037866390        3.5034058718
  C        15.9272412867        4.6523084845        1.5630623401
  O        16.3821404625        5.8397845276        1.4251402075
  O        15.3611502978        3.9775098606        0.6330039573
  C        14.8527527278        4.6032512095        4.0545514368
  H        15.1411270628        4.5686647760        5.1179109304
  H        14.4269225527        5.7081036084        3.9182999089
  C        14.3004182594        1.7008678358        3.7497331963
  O        14.4068091936        1.4605963187        2.4889190909
  O        14.4632993100        1.5812744723        5.0168777588
  C        13.8568199664        3.5785806685        3.6120382521
  H        13.8909438822        3.7848094148        2.5622835307
  C        12.3815003486        3.4912670189        3.8840113785
  H        11.9674522507        2.6707284208        3.2676979325
  H        12.0430897778        3.3233290709        4.9274327435
  C        11.6432398831        4.6552199423        3.3521424691
  H        11.8394174977        4.7508315055        2.2656741246
  C        11.9134105539        5.8844212993        4.0468544305
  O        12.4435656024        5.7488462537        5.3200341885
  O        11.5658119795        6.9963689427        3.5649911818
  C        10.1083948005        4.6340393942        3.5593062560
  H         9.9085068377        4.5291255109        4.6437804125
  H         9.7506310575        5.6336802470        3.3290372532
  C         9.4976779589        3.6189304822        2.6520849797
  H         9.8783807479        2.6223777746        3.0026493682
  C         9.9918788898        3.7628481774        1.1888521701
  O         9.7577472876        2.6994756997        0.5043130483
  O        10.5195528197        4.7857746819        0.7653661163
  C         7.9862700929        3.5849655567        2.7712285219
  H         7.8252330399        4.4843827528        2.1691557978
  H         7.5263412854        2.8084871821        2.1072217972
  C         7.2874206554        3.9145468944        4.0962104991
  H         7.6927219903        3.4517287790        5.0650426533
  C         7.3282171892        5.4705959312        4.1797240345
  O         6.9904542720        5.8862509290        3.0257437001
  O         7.6971897534        5.8379291668        5.3264733739
  C         5.7137622606        3.6862609543        4.0851039589
  H         5.3029719185        4.1687846370        3.1906520434
  H         5.2869122358        4.4128994639        4.7963147382
  C         5.2728416510        2.2859122656        4.3718917683
  H         6.0717468112        1.6405856314        3.9080386311
  C         5.4313369435        1.6276217009        5.8273367435
  O         5.9429418425        2.6341454291        6.5327589367
  O         5.1504855176        0.4116543339        6.0331972824
  C         3.9732083451        1.6590515770        3.8008033890
  H         4.0568861932        1.6530921712        2.7174563876
  H         3.7325278217        0.5172039972        4.0915788773
  C         2.7818094214        2.7213292129        4.1962954468
  H         3.1607770838        3.7072680937        4.0588245221
  C         1.5501271347        2.7682204634        3.1249473408
  O         1.9974499193        3.3853962254        2.0173104109
  O         0.3720921747        2.6254729820        3.5782186672
  C         2.2823262443        2.7510215368        5.6635900065
  H         2.5524710448        1.7609664540        6.1887187971
  H         2.4196985944        3.7638690032        6.1796425854
  H         1.1872650525        2.6104116240        5.6026649294
 Cu        19.9071170691        4.1727620499        6.9896513135
 Pb        13.3655221656        4.0283013040        6.3969755539
  O        20.8305054570        6.9326098627       10.4999182434
  H        20.7639865714        5.8837149285       10.4045608032
  H        20.9061346807        6.9856602338       11.5396009025
  O        18.5803698858        4.6108383212        9.1343389273
  H        19.6034497258        4.5309387949        9.1274363455
  H        18.3576918733        5.5789447270        9.3150639386
  O        15.0121717258        1.6140781995        7.6605231835
  H        14.7887283126        1.5297134847        8.5852192747
  H        14.7898866072        0.5217999348        7.4670220083
  O        12.2031058260        5.6969716476        8.3526904543
  H        12.2955365806        5.6865852924        9.3475751666
  H        12.0442974249        6.8700285841        8.2248362041
  O        19.4878161125        5.9138705998        7.0456308407
  H        19.7453208525        6.2174806837        7.9295256706
  H        19.8397445355        6.8627207402        6.4568853530
  O        21.1525434314        2.6515048717        6.7099884785
  H        22.2132431915        2.8044137323        6.6685762562
  H        20.9168888082        1.6494421426        6.6160684643
  O        18.0257443644        0.3743584408        4.8653906214
  H        18.0943849284       -0.6994445036        4.7888607295
  H        17.4605125453        0.3849345789        5.6786253780
  O        14.7822201058        5.8469212992        7.6431085438
  H        15.6101624092        5.7581081483        7.0693219739
  H        14.6423168280        6.9202767553        7.6962794633
  O        11.1067674072        1.6077427785        5.2713648501
  H        11.2944889246        0.5025173696        5.1607581325
  H        10.1864876543        1.5915139805        4.9756967314
  O        24.1524457315        4.6569246990        9.1499233056
  H        23.9116447610        4.4090767010        8.2110643829
  H        23.7462781311        5.6015498331        9.1592886401
  O         9.4383912687        4.5451592374        6.8965204613
  H         8.7199246459        4.2126948674        7.6114923985
  H         8.6242777786        4.8768799675        6.3943119887
  O        11.6891925518        8.1270412365        6.6071809808
  H        12.3420242519        8.9280889135        6.6879499492
  H        11.8648225246        7.0726349255        6.1404682502
  O        16.4844063894        5.8336770756        5.7539198517
  H        17.5121563911        5.7502016106        5.6852015365
  H        16.3004149676        6.8804014418        5.8479037081
  O        12.6189102406       -0.8950980400        7.7047105201
  H        11.5926716798       -0.8150298731        7.6485908692
  H        12.7786814756       -0.8328256272        8.7170425418
  O        19.3393328974        2.6829382232        9.1316466918
  H        19.4651220657        1.6820157254        8.9237993547
  H        20.2950125684        2.7114153853        9.2647376692
  O        20.3975670834        8.1344974750        5.4054537320
  H        19.9152175118        8.1295878579        4.5269409163
  H        20.8466542716        9.0227196686        5.4423920289
  O        14.2501422198        7.0461889862        3.1906118731
  H        15.0343570826        6.9913276761        2.5493501870
  H        14.3667113421        8.0414299280        3.4847203782
  O        11.6302082539        1.5951340563        8.8968923331
  H        11.4985834244        1.5778471103        9.8630465617
  H        10.6987578374        1.6098430917        8.5791093897
  O        14.2506867423        2.7534100555       10.6016662573
  H        13.9927063614        1.7653691384       10.5277865144
  H        15.2466860169        2.7166806269       10.7738062233
  O        16.2401714317        3.7792139872        9.1879653318
  H        17.1813308530        4.1487699104        9.1693404870
  H        15.7270680045        4.5141277256        8.9101649680
  O        14.2935704630        5.9334616310       10.6061261335
  H        13.9345198418        5.0759491029       10.4024023212
  H        14.6696847886        5.8103525463       11.4952961631
  O        21.4714298485        4.0433254118        9.6796778952
  H        21.7334335081        4.0600312377        8.7383875830
  H        22.2778815152        4.5401256404       10.1025229930
     166
 i =      161, time =       48.300, E =     -1043.9226716124
  C        27.7411244226        5.8089165221        6.3414458136
  O        27.9803407616        7.0020747405        6.7760310477
  O        28.5156478465        5.1584398639        5.5957897802
  C        26.4333990119        5.0345984257        6.6105291069
  H        26.3973202875        3.9349015610        6.2873303108
  H        26.1422455755        4.9317018011        7.6342485374
  C        25.3079386226        5.8906947772        5.8902750854
  H        24.2786145697        5.7109475487        6.1953300094
  H        25.5233468804        6.9751618380        6.1972823892
  C        25.3758323135        5.8341503376        4.3214991308
  H        26.4761156506        5.7489169261        3.9972304386
  C        25.1047795550        6.9464947697        3.3272814717
  O        24.7042727450        8.0776059746        3.4109153058
  O        25.3710926225        5.9185574689        2.0169233741
  C        24.3828499841        4.6536105855        3.8746160912
  H        24.3862144084        4.7020193670        2.8166560749
  H        24.7042096427        3.6610392968        4.1122365542
  C        22.9189151190        4.7195885874        4.3646729607
  H        22.6523774848        5.7772142238        4.1282353226
  C        22.7648836395        4.5048149314        5.7462658068
  O        21.9803397580        4.8453266842        6.6795611547
  O        23.5209050063        3.5741251827        6.2606688184
  C        21.8724150377        3.7378544425        3.4310040497
  H        22.4946097509        3.8217298789        2.4345817442
  H        21.8078366161        2.6517422727        3.6947831698
  C        20.5852259688        4.6548967433        3.2430789213
  H        20.4105208518        4.9278300144        4.2773238011
  C        20.8569822289        5.9167631354        2.3471149050
  O        21.3896457480        5.7946115569        1.1954229740
  O        20.3378451497        7.0181655651        2.7386046468
  C        19.0306318123        4.6155010890        2.7200006610
  H        18.8684394711        4.5682551902        1.6451292426
  H        18.6678403751        5.6281382821        3.0600033403
  C        18.4816943123        3.4338766509        3.3357078832
  H        19.0989904791        2.6603055899        2.9645071970
  C        18.5415639689        3.4742260948        4.7830470267
  O        18.2530699069        4.6131988399        5.3932471108
  O        18.5724232140        2.6719851197        5.7444706830
  C        16.9651652646        3.0886500526        3.2454653733
  H        16.7363099118        2.6249988573        2.2912233883
  H        16.5958040073        2.5901220589        4.1384776662
  C        16.1882421084        4.4805657596        3.1691198655
  H        16.8124539711        5.3133477498        3.5083884731
  C        15.9243159373        4.6504380188        1.5616366377
  O        16.3833072703        5.8372068514        1.4195330751
  O        15.3637717379        3.9758132355        0.6328993679
  C        14.8520282132        4.6034660669        4.0527611668
  H        15.1466285752        4.5714157200        5.1263279084
  H        14.4283061795        5.7132150364        3.9294629164
  C        14.3033287175        1.6958955521        3.7442935874
  O        14.4087595654        1.4588070189        2.4904025259
  O        14.4605860584        1.5860457563        5.0116003470
  C        13.8567716084        3.5799397585        3.6123470738
  H        13.8981906047        3.7752327520        2.5530722842
  C        12.3815946878        3.4923499805        3.8874715160
  H        11.9675335940        2.6789969616        3.2635412563
  H        12.0349356897        3.3230416810        4.9254061774
  C        11.6440256646        4.6530455132        3.3553108199
  H        11.8349207897        4.7421784277        2.2661221690
  C        11.9144078578        5.8875795300        4.0465590999
  O        12.4459506288        5.7462458197        5.3168205197
  O        11.5661437675        6.9964280984        3.5616728692
  C        10.1072117995        4.6355988721        3.5616294719
  H         9.8986820221        4.5266955383        4.6375751217
  H         9.7586448690        5.6374342905        3.3303250899
  C         9.4964695685        3.6214241274        2.6522262034
  H         9.8795925426        2.6210872749        2.9984941859
  C         9.9912590812        3.7634898562        1.1884774054
  O         9.7571238699        2.7001615057        0.5019138924
  O        10.5206027880        4.7857347225        0.7664008504
  C         7.9842806390        3.5854333581        2.7686136290
  H         7.8183350821        4.4804358390        2.1531225921
  H         7.5255870564        2.8020375390        2.1070829835
  C         7.2875468736        3.9162158598        4.0966706922
  H         7.6940713359        3.4497212101        5.0619740067
  C         7.3269506057        5.4739129224        4.1798518159
  O         6.9901139452        5.8852829041        3.0249917173
  O         7.6977873852        5.8363367487        5.3264012096
  C         5.7138241259        3.6846942789        4.0873507976
  H         5.3077925951        4.1714284186        3.1959329838
  H         5.2828054607        4.4097392837        4.7917130999
  C         5.2712003891        2.2840182349        4.3732676411
  H         6.0665766747        1.6361968777        3.9101338343
  C         5.4314229754        1.6300564232        5.8289303703
  O         5.9413737862        2.6345318796        6.5315057508
  O         5.1516009243        0.4122172065        6.0314984380
  C         3.9719064504        1.6603485612        3.8006088480
  H         4.0530281679        1.6464498923        2.7212264001
  H         3.7265486037        0.5139983074        4.0954591505
  C         2.7803577417        2.7270172644        4.1931184278
  H         3.1661680569        3.7056410603        4.0442905043
  C         1.5471278440        2.7696271051        3.1246671352
  O         1.9976309258        3.3818761899        2.0171338968
  O         0.3727164053        2.6269848610        3.5766529410
  C         2.2818085459        2.7535296347        5.6584454930
  H         2.5593698339        1.7608782406        6.1905217978
  H         2.4136222028        3.7520200691        6.1835931966
  H         1.1882683667        2.6085049734        5.6054795223
 Cu        19.9070413252        4.1708133476        6.9897154643
 Pb        13.3656000676        4.0287795412        6.3969008959
  O        20.8291334771        6.9312532100       10.4974263737
  H        20.7636283300        5.8767819936       10.4148736399
  H        20.9147158883        6.9896082811       11.5374862827
  O        18.5777260335        4.6106015619        9.1382281694
  H        19.5925915139        4.5318114528        9.1232843086
  H        18.3476287455        5.5794812696        9.3277268778
  O        15.0107412360        1.6076438477        7.6615187788
  H        14.7919814532        1.5344492015        8.5826467421
  H        14.7997910139        0.5203288316        7.4713809679
  O        12.2038588400        5.6951347631        8.3552763370
  H        12.2889155313        5.6831948498        9.3448434322
  H        12.0451599616        6.8692684990        8.2188310175
  O        19.4844462035        5.9132351010        7.0440574281
  H        19.7408591816        6.2087843849        7.9341015059
  H        19.8455117047        6.8643256097        6.4714558133
  O        21.1543589362        2.6539877397        6.7095488423
  H        22.2105555992        2.8001935166        6.6729856845
  H        20.9144834182        1.6568502151        6.5965429336
  O        18.0219238076        0.3735854371        4.8634500523
  H        18.1017413669       -0.6978106140        4.7795160268
  H        17.4681815018        0.3802826799        5.6859380548
  O        14.7835226949        5.8460647303        7.6420758640
  H        15.6069724085        5.7593830787        7.0696641338
  H        14.6403964183        6.9225351616        7.6909340396
  O        11.1043976256        1.6052280586        5.2761674863
  H        11.2892082329        0.5010911683        5.1583598007
  H        10.1870021986        1.5916056664        4.9695790750
  O        24.1531916303        4.6514507253        9.1509523813
  H        23.9087696662        4.4065413257        8.2112592355
  H        23.7519289252        5.5917269984        9.1615530591
  O         9.4372410625        4.5483423273        6.8989641978
  H         8.7205150347        4.2237245706        7.6098974442
  H         8.6141099458        4.8805681434        6.4035617718
  O        11.6903815873        8.1308188639        6.6106873805
  H        12.3431096102        8.9324725018        6.6955805868
  H        11.8595487421        7.0706239694        6.1504865343
  O        16.4850379236        5.8382160734        5.7556010264
  H        17.5126725713        5.7601132461        5.6782300594
  H        16.3074204496        6.8806421987        5.8383854511
  O        12.6222970398       -0.8966145553        7.7064425871
  H        11.5924716943       -0.8211228011        7.6620638367
  H        12.7835313931       -0.8452805790        8.7171622305
  O        19.3376474244        2.6845212139        9.1335937313
  H        19.4787241707        1.6887272728        8.9170158093
  H        20.2976852029        2.7155576822        9.2576149221
  O        20.3967495424        8.1363562877        5.4078330503
  H        19.9199903736        8.1286171572        4.5224100740
  H        20.8472464908        9.0219617155        5.4303814275
  O        14.2526920273        7.0447485142        3.1880481025
  H        15.0435534296        6.9840434424        2.5561091942
  H        14.3681456724        8.0391570597        3.4853424195
  O        11.6246738517        1.5981367532        8.8944435117
  H        11.4926257854        1.5780923729        9.8597913979
  H        10.6990210163        1.6095044694        8.5743648968
  O        14.2504874025        2.7549646613       10.6084719329
  H        13.9863112824        1.7654949871       10.5283398542
  H        15.2442221784        2.7044391905       10.7796616612
  O        16.2405090152        3.7763893493        9.1865723763
  H        17.1830192358        4.1478225425        9.1792492076
  H        15.7269087313        4.5203083434        8.9087450695
  O        14.2926448043        5.9312104821       10.6082324977
  H        13.9312843046        5.0624299953       10.4072359545
  H        14.6760989264        5.8149713551       11.4951330177
  O        21.4712457254        4.0444286428        9.6821474746
  H        21.7252484211        4.0616330822        8.7428723808
  H        22.2737571801        4.5567913423       10.0922990735
     166
 i =      162, time =       48.600, E =     -1043.9287978242
  C        27.7431307127        5.8056843839        6.3414619755
  O        27.9769680626        7.0005077511        6.7745528761
  O        28.5191024834        5.1567264251        5.5976455481
  C        26.4375651226        5.0343660076        6.6081354562
  H        26.3989542223        3.9309044118        6.2802180506
  H        26.1412529353        4.9260194805        7.6370451756
  C        25.3082432313        5.8899813298        5.8876839375
  H        24.2882169112        5.7181999549        6.2052849335
  H        25.5294503536        6.9786944190        6.1891980831
  C        25.3739206879        5.8357711317        4.3238307899
  H        26.4786379122        5.7454624373        4.0005701860
  C        25.1049534269        6.9405480817        3.3289180371
  O        24.7071133904        8.0784514488        3.4061183605
  O        25.3688304263        5.9226281412        2.0207185114
  C        24.3835392198        4.6541195649        3.8759945886
  H        24.3928354323        4.7035985532        2.8260176988
  H        24.7100051038        3.6604986257        4.1050335979
  C        22.9202761399        4.7163445154        4.3626055202
  H        22.6555045436        5.7816905087        4.1222812959
  C        22.7659310220        4.5021164965        5.7488507126
  O        21.9827231901        4.8442700247        6.6793778421
  O        23.5268357276        3.5760927921        6.2616544448
  C        21.8732602110        3.7357132672        3.4278265108
  H        22.4862269751        3.8226796226        2.4394797662
  H        21.8116808765        2.6500221416        3.7070717706
  C        20.5860512391        4.6533482207        3.2412119216
  H        20.4144323835        4.9112008063        4.2755180518
  C        20.8588480214        5.9185471590        2.3505592621
  O        21.3911880320        5.7944125523        1.1969627002
  O        20.3355950437        7.0162091983        2.7370933289
  C        19.0301102201        4.6154778502        2.7212816811
  H        18.8690528606        4.5778325908        1.6432006042
  H        18.6607288136        5.6345578627        3.0721738072
  C        18.4805351075        3.4362693170        3.3309553257
  H        19.0962359921        2.6656442678        2.9514308529
  C        18.5403596648        3.4765193973        4.7821738248
  O        18.2522128431        4.6146760467        5.3945277768
  O        18.5717980936        2.6762052839        5.7430803804
  C        16.9599943911        3.0869288734        3.2431840002
  H        16.7278120506        2.6259112086        2.2924495118
  H        16.5951854310        2.5945243231        4.1423856656
  C        16.1857475016        4.4816610418        3.1689682356
  H        16.8201162610        5.3237419794        3.5117443428
  C        15.9214452515        4.6492580019        1.5598122508
  O        16.3849109354        5.8342618093        1.4141464710
  O        15.3661327715        3.9735522387        0.6327502366
  C        14.8508785393        4.6037994725        4.0514310547
  H        15.1510756155        4.5728578663        5.1346538268
  H        14.4303064712        5.7158766346        3.9386301768
  C        14.3060338428        1.6900948796        3.7389177789
  O        14.4110626092        1.4575638203        2.4917953959
  O        14.4581350196        1.5910711894        5.0063827226
  C        13.8572714135        3.5807054811        3.6131954788
  H        13.9058101904        3.7637039347        2.5439109271
  C        12.3814271227        3.4936417175        3.8904894203
  H        11.9661155682        2.6876244548        3.2583469474
  H        12.0276319633        3.3215339809        4.9230210695
  C        11.6454721656        4.6510849645        3.3581990127
  H        11.8299386211        4.7325562893        2.2641075075
  C        11.9143929026        5.8904686370        4.0465286384
  O        12.4487978540        5.7437349029        5.3131284129
  O        11.5669639954        6.9966309639        3.5584605628
  C        10.1061526302        4.6369713621        3.5633485319
  H         9.8903724559        4.5258370054        4.6312852461
  H         9.7653416028        5.6397466557        3.3307977461
  C         9.4954545424        3.6232025829        2.6523386914
  H         9.8810209387        2.6172992740        2.9906805806
  C         9.9901131341        3.7643971954        1.1877925176
  O         9.7561812579        2.7008123490        0.4996829414
  O        10.5214386376        4.7857887354        0.7679982412
  C         7.9830705202        3.5855454110        2.7651496875
  H         7.8120398642        4.4768277548        2.1398184284
  H         7.5226633948        2.7952959564        2.1094432984
  C         7.2883902726        3.9180288652        4.0981711049
  H         7.6955492379        3.4484028226        5.0579641965
  C         7.3257489427        5.4765302617        4.1800948860
  O         6.9898298690        5.8844164801        3.0242830512
  O         7.6987860218        5.8351686339        5.3265231574
  C         5.7138000735        3.6832857821        4.0897795394
  H         5.3116025426        4.1742128610        3.2023130394
  H         5.2789633081        4.4066295630        4.7861692631
  C         5.2698422908        2.2825217687        4.3741001295
  H         6.0601378629        1.6330499091        3.9128416047
  C         5.4313408376        1.6330787067        5.8305171702
  O         5.9398487097        2.6352717951        6.5304029582
  O         5.1531525794        0.4122856452        6.0295918279
  C         3.9703737327        1.6608553716        3.8005561959
  H         4.0498741034        1.6400116254        2.7237296397
  H         3.7206342573        0.5118661224        4.0974191311
  C         2.7787355188        2.7317953607        4.1896279890
  H         3.1709450561        3.7021468848        4.0302741527
  C         1.5445482698        2.7714154573        3.1245618539
  O         1.9982865893        3.3789713867        2.0166185576
  O         0.3733562770        2.6280472632        3.5750921997
  C         2.2806825053        2.7556220898        5.6522788244
  H         2.5657531482        1.7599465525        6.1926280199
  H         2.4066494265        3.7381988215        6.1856474638
  H         1.1891677972        2.6070870836        5.6088682912
 Cu        19.9069008077        4.1686426779        6.9897188530
 Pb        13.3657036803        4.0293602633        6.3968236020
  O        20.8274089734        6.9302027051       10.4946135581
  H        20.7624304558        5.8724451546       10.4259552047
  H        20.9221699983        6.9910457481       11.5326158304
  O        18.5751334781        4.6100224753        9.1425734708
  H        19.5779458854        4.5352189855        9.1201405769
  H        18.3353384499        5.5818856497        9.3412164728
  O        15.0092453961        1.6015492730        7.6628378620
  H        14.7959440601        1.5407893605        8.5831768206
  H        14.8109520906        0.5176955799        7.4732611515
  O        12.2049890675        5.6933374800        8.3574214191
  H        12.2807607264        5.6823328762        9.3416743461
  H        12.0487379171        6.8689811217        8.2101468966
  O        19.4804296755        5.9128072674        7.0423746609
  H        19.7348022784        6.1993786164        7.9366945310
  H        19.8501308409        6.8636225578        6.4846706053
  O        21.1555866080        2.6565495385        6.7087307559
  H        22.2081027952        2.7942476524        6.6781152988
  H        20.9109178989        1.6628941333        6.5787076044
  O        18.0177838154        0.3735174230        4.8614309547
  H        18.1072731226       -0.7004700010        4.7712384709
  H        17.4766239421        0.3770641669        5.6924758541
  O        14.7851666764        5.8450262483        7.6406119611
  H        15.6035736808        5.7623671060        7.0693583890
  H        14.6353861266        6.9240393729        7.6853832876
  O        11.1020683873        1.6027625384        5.2808523894
  H        11.2828440189        0.4986216585        5.1543515265
  H        10.1846849233        1.5925543998        4.9624163168
  O        24.1539560454        4.6466765736        9.1516014109
  H        23.9083611873        4.4039699631        8.2116187933
  H        23.7594525991        5.5797822112        9.1633458443
  O         9.4359441076        4.5510806543        6.9016097261
  H         8.7224345833        4.2351995859        7.6067163060
  H         8.6070684473        4.8864007880        6.4106345249
  O        11.6916306526        8.1345264824        6.6144776063
  H        12.3448731391        8.9393316478        6.6990706970
  H        11.8540846428        7.0724506962        6.1657111821
  O        16.4855148582        5.8429537440        5.7579916202
  H        17.5149396830        5.7690565896        5.6731796260
  H        16.3131016906        6.8816674288        5.8284541107
  O        12.6258128787       -0.8978266379        7.7077599708
  H        11.5947043735       -0.8259006383        7.6765607205
  H        12.7884921170       -0.8579600916        8.7158491352
  O        19.3359087303        2.6854407289        9.1354699210
  H        19.4918937646        1.6956442268        8.9101734816
  H        20.3007025363        2.7201744775        9.2514010009
  O        20.3957596866        8.1376913551        5.4098550110
  H        19.9256358300        8.1292343374        4.5207504131
  H        20.8498277349        9.0200982627        5.4182965259
  O        14.2558211864        7.0430499949        3.1861925828
  H        15.0551947869        6.9792564493        2.5626136776
  H        14.3691465719        8.0354417175        3.4841459749
  O        11.6190459418        1.6003293772        8.8922688803
  H        11.4847587924        1.5809080622        9.8581059579
  H        10.6980011656        1.6092520130        8.5698605914
  O        14.2504090130        2.7558904352       10.6152787332
  H        13.9803995064        1.7676044989       10.5276732468
  H        15.2405915807        2.6920676212       10.7854762610
  O        16.2414739085        3.7736046472        9.1850316141
  H        17.1847054162        4.1459392706        9.1873084041
  H        15.7260644929        4.5294078265        8.9059404828
  O        14.2919794889        5.9291611956       10.6102754814
  H        13.9270297963        5.0486256271       10.4098181231
  H        14.6840500462        5.8175460452       11.4952767340
  O        21.4709491714        4.0459714252        9.6844618292
  H        21.7159637707        4.0633770814        8.7460149596
  H        22.2667541056        4.5727403683       10.0797523245
     166
 i =      163, time =       48.900, E =     -1043.9343019354
  C        27.7445794858        5.8021529599        6.3409013063
  O        27.9738644012        6.9994416598        6.7733274296
  O        28.5232413331        5.1550213531        5.5996763213
  C        26.4418623181        5.0339548005        6.6061786501
  H        26.4006199099        3.9281815349        6.2726514722
  H        26.1383900139        4.9212136856        7.6406044316
  C        25.3084232875        5.8897169939        5.8853370002
  H        24.2972357997        5.7242115082        6.2145420335
  H        25.5325113421        6.9810144285        6.1819511733
  C        25.3717332923        5.8369875651        4.3255513432
  H        26.4804823612        5.7406718093        4.0054501174
  C        25.1050357290        6.9351711674        3.3305255439
  O        24.7094996002        8.0795757219        3.4016101666
  O        25.3662987467        5.9270612343        2.0245982442
  C        24.3842346142        4.6541239517        3.8775411969
  H        24.3985301328        4.7024584161        2.8377070902
  H        24.7117258729        3.6611332451        4.0994001571
  C        22.9212123346        4.7133678128        4.3615132461
  H        22.6576839535        5.7885161998        4.1162220022
  C        22.7677163956        4.4996801255        5.7522932363
  O        21.9844300551        4.8432609609        6.6794575075
  O        23.5324089887        3.5783574862        6.2623693151
  C        21.8739523910        3.7341337625        3.4254514685
  H        22.4774429802        3.8222150332        2.4463902988
  H        21.8127297860        2.6534512746        3.7204749205
  C        20.5867682030        4.6516134187        3.2396128537
  H        20.4148459484        4.8955491635        4.2735489138
  C        20.8610565770        5.9205514244        2.3544713572
  O        21.3922023350        5.7942777064        1.1985355261
  O        20.3333680755        7.0140505857        2.7354251362
  C        19.0296628988        4.6150456276        2.7220329701
  H        18.8710439096        4.5862910890        1.6391096907
  H        18.6522727471        5.6437550972        3.0846897958
  C        18.4781707361        3.4391279419        3.3263073377
  H        19.0946133143        2.6689583162        2.9388148916
  C        18.5389182710        3.4790849281        4.7813036986
  O        18.2514410585        4.6157148927        5.3955147943
  O        18.5718457347        2.6802929111        5.7410123097
  C        16.9543494729        3.0853633390        3.2414801213
  H        16.7159089516        2.6291256242        2.2950835552
  H        16.5974501438        2.5994041066        4.1468498787
  C        16.1825297171        4.4829354243        3.1690263267
  H        16.8268648926        5.3343337270        3.5139345715
  C        15.9182304699        4.6483919033        1.5580450344
  O        16.3858562160        5.8319742636        1.4083513068
  O        15.3685520412        3.9711170103        0.6326186169
  C        14.8495266053        4.6052226723        4.0500626161
  H        15.1551268643        4.5745928662        5.1412969610
  H        14.4337983995        5.7165324869        3.9469273965
  C        14.3081592462        1.6849851304        3.7339097949
  O        14.4131705232        1.4577735707        2.4935461717
  O        14.4556397590        1.5955208606        5.0007909569
  C        13.8581891716        3.5815405622        3.6136172119
  H        13.9133925043        3.7508388699        2.5377240053
  C        12.3812301158        3.4952417745        3.8932960192
  H        11.9640784343        2.6955004253        3.2524007866
  H        12.0199309781        3.3191144152        4.9176636463
  C        11.6467245585        4.6493869879        3.3609368852
  H        11.8235921080        4.7212320265        2.2618803419
  C        11.9145027538        5.8924610689        4.0457528524
  O        12.4507198762        5.7416327708        5.3095869733
  O        11.5679980984        6.9964359376        3.5556692050
  C        10.1058639871        4.6383276926        3.5641015885
  H         9.8803072460        4.5245370834        4.6281759601
  H         9.7717459474        5.6427119558        3.3311148061
  C         9.4946368324        3.6252575327        2.6520857098
  H         9.8803589289        2.6138895839        2.9854526442
  C         9.9888338657        3.7649777820        1.1866320778
  O         9.7544136544        2.7020192037        0.4974399433
  O        10.5219538318        4.7859332829        0.7693802444
  C         7.9816374618        3.5856758064        2.7612690714
  H         7.8056781133        4.4724057100        2.1278912152
  H         7.5191670298        2.7892371721        2.1133618151
  C         7.2893111560        3.9193385934        4.0996826384
  H         7.6987354932        3.4468427292        5.0534476456
  C         7.3246463897        5.4789242727        4.1805293420
  O         6.9892763595        5.8833706151        3.0238089756
  O         7.6994587486        5.8340160920        5.3270583104
  C         5.7139145147        3.6816729175        4.0928066637
  H         5.3132291910        4.1771098136        3.2064547798
  H         5.2751872749        4.4041206162        4.7812357200
  C         5.2691088128        2.2807628311        4.3746918575
  H         6.0531518389        1.6310182140        3.9164331369
  C         5.4306103034        1.6357443623        5.8322631532
  O         5.9384134822        2.6357100366        6.5296878358
  O         5.1547920267        0.4122976645        6.0276940458
  C         3.9686623631        1.6615139102        3.8010340782
  H         4.0448449243        1.6333718898        2.7258844120
  H         3.7148402632        0.5095698949        4.0981762230
  C         2.7771683340        2.7366813947        4.1860563244
  H         3.1777978447        3.7000036695        4.0135474687
  C         1.5417914448        2.7729368734        3.1244890207
  O         1.9988024763        3.3760917480        2.0163999139
  O         0.3740251595        2.6290283963        3.5737776379
  C         2.2795363816        2.7576328575        5.6459933772
  H         2.5729070896        1.7576017605        6.1951950595
  H         2.4002343851        3.7239462940        6.1878535722
  H         1.1906416654        2.6058609653        5.6080418061
 Cu        19.9068674003        4.1662126292        6.9897971248
 Pb        13.3658392600        4.0299144174        6.3969066573
  O        20.8259389394        6.9290797651       10.4923058779
  H        20.7629600693        5.8720419355       10.4378202908
  H        20.9324449047        6.9938204599       11.5252783794
  O        18.5729335708        4.6096169105        9.1465449766
  H        19.5637782244        4.5371535290        9.1183468095
  H        18.3228697337        5.5837285384        9.3556056443
  O        15.0081335072        1.5957389721        7.6644245382
  H        14.8016779977        1.5492904156        8.5827005689
  H        14.8223378886        0.5111728018        7.4746925084
  O        12.2052826683        5.6918730239        8.3592733383
  H        12.2747051097        5.6828069902        9.3383602564
  H        12.0527305548        6.8669742976        8.2026634505
  O        19.4761826790        5.9127430533        7.0400695623
  H        19.7280330524        6.1909899101        7.9444005650
  H        19.8545547260        6.8637188135        6.4977800986
  O        21.1570179544        2.6589846734        6.7073972037
  H        22.2060259125        2.7900133759        6.6816177151
  H        20.9083811955        1.6702397877        6.5596485345
  O        18.0142588204        0.3744734157        4.8595562236
  H        18.1124514533       -0.7036393189        4.7598637550
  H        17.4824333861        0.3751679098        5.6971339410
  O        14.7862552511        5.8446876919        7.6389106111
  H        15.6003888488        5.7654618215        7.0657425841
  H        14.6314838533        6.9261462125        7.6801555588
  O        11.0995655881        1.6005969424        5.2854576477
  H        11.2781341049        0.4953176943        5.1507981081
  H        10.1799057263        1.5911160107        4.9573582663
  O        24.1549385371        4.6424978836        9.1520456936
  H        23.9097421786        4.4029365807        8.2128548113
  H        23.7656236782        5.5681248628        9.1647796454
  O         9.4346624074        4.5532872151        6.9044507211
  H         8.7262596881        4.2505334349        7.6013330412
  H         8.6006560419        4.8906297527        6.4178895705
  O        11.6927042379        8.1376489390        6.6184483688
  H        12.3452719849        8.9459613503        6.7015803639
  H        11.8490319958        7.0752595471        6.1805091459
  O        16.4867192773        5.8480198069        5.7604040663
  H        17.5149632291        5.7775189719        5.6695350299
  H        16.3213833852        6.8836574744        5.8180915041
  O        12.6287153229       -0.8985983451        7.7096440957
  H        11.5980538132       -0.8278942556        7.6914946624
  H        12.7947572739       -0.8705025480        8.7132556818
  O        19.3340305539        2.6865544119        9.1371766488
  H        19.5042437307        1.7014578615        8.9052230768
  H        20.3034351451        2.7264737662        9.2427810880
  O        20.3943742705        8.1392236166        5.4116231062
  H        19.9292267565        8.1298356105        4.5187040478
  H        20.8516272539        9.0193147335        5.4088554376
  O        14.2589245563        7.0415217904        3.1841506128
  H        15.0674451523        6.9766049771        2.5694944071
  H        14.3702470053        8.0296319316        3.4835181807
  O        11.6133230853        1.6031582757        8.8903678971
  H        11.4787606333        1.5810489039        9.8560152730
  H        10.6975754431        1.6068393104        8.5635381425
  O        14.2500999509        2.7566560703       10.6224097382
  H        13.9761959771        1.7694928831       10.5293937167
  H        15.2362520809        2.6768206506       10.7916546096
  O        16.2427860053        3.7702883767        9.1831159327
  H        17.1858017479        4.1445697494        9.1944472723
  H        15.7227572458        4.5383400481        8.9020050944
  O        14.2919329678        5.9265087007       10.6123406636
  H        13.9207433437        5.0344480497       10.4129404353
  H        14.6910408137        5.8163254828       11.4974005154
  O        21.4707266586        4.0478432058        9.6868701349
  H        21.7063692344        4.0673607117        8.7497063798
  H        22.2613890103        4.5876466286       10.0667809392
     166
 i =      164, time =       49.200, E =     -1043.9396244836
  C        27.7459520728        5.7986643230        6.3399978967
  O        27.9715706889        6.9990489587        6.7725583992
  O        28.5272967218        5.1526553503        5.6019957065
  C        26.4456810117        5.0327889945        6.6043567367
  H        26.3994548456        3.9246567914        6.2660596175
  H        26.1383261223        4.9170839078        7.6422276884
  C        25.3083551683        5.8888925912        5.8828716816
  H        24.3069761915        5.7317944001        6.2249776413
  H        25.5373812864        6.9854379677        6.1726568525
  C        25.3695656330        5.8382710639        4.3274588462
  H        26.4799708485        5.7365397310        4.0098733368
  C        25.1055894682        6.9297947879        3.3315652099
  O        24.7121647460        8.0814567768        3.3970147068
  O        25.3637989704        5.9310981321        2.0285331171
  C        24.3850946046        4.6538904166        3.8787961902
  H        24.4050640022        4.7006195386        2.8443679485
  H        24.7130507877        3.6610956824        4.0974896471
  C        22.9222766165        4.7103026102        4.3598943516
  H        22.6609549763        5.7966237507        4.1136204356
  C        22.7692937351        4.4966005005        5.7561480381
  O        21.9861477933        4.8425350175        6.6787598945
  O        23.5386798652        3.5806128984        6.2632928309
  C        21.8740671898        3.7317259930        3.4229567168
  H        22.4692379934        3.8223722898        2.4538611301
  H        21.8127093507        2.6564719028        3.7300843602
  C        20.5871516189        4.6503848081        3.2380370783
  H        20.4159291127        4.8815831926        4.2737515609
  C        20.8637919774        5.9225603590        2.3578704235
  O        21.3930292075        5.7939912400        1.2011534995
  O        20.3314301494        7.0127486361        2.7336574075
  C        19.0288564653        4.6150097270        2.7233173871
  H        18.8751876879        4.5951151623        1.6368366559
  H        18.6415164075        5.6528327212        3.0975087058
  C        18.4756525217        3.4423446458        3.3223149641
  H        19.0918075476        2.6732453919        2.9272585749
  C        18.5370485183        3.4817651598        4.7807094910
  O        18.2508865005        4.6171546882        5.3960414022
  O        18.5721153370        2.6845732518        5.7396611974
  C        16.9482558840        3.0837621069        3.2403274449
  H        16.7044609213        2.6323712033        2.2976386123
  H        16.5991326543        2.6049484047        4.1555539965
  C        16.1786803981        4.4842020908        3.1681447050
  H        16.8303631424        5.3433893107        3.5170399301
  C        15.9151686481        4.6468335928        1.5559351339
  O        16.3870518828        5.8295829273        1.4029697148
  O        15.3713299175        3.9684387799        0.6331944840
  C        14.8487675644        4.6066075009        4.0487508421
  H        15.1602939503        4.5759809566        5.1444836351
  H        14.4364990876        5.7171433847        3.9568284889
  C        14.3095542859        1.6797645324        3.7282961627
  O        14.4153185973        1.4581556047        2.4943471066
  O        14.4531741488        1.5993819973        4.9951716147
  C        13.8589447591        3.5824621011        3.6141347140
  H        13.9218205740        3.7407844961        2.5317755456
  C        12.3807122725        3.4971607863        3.8953315085
  H        11.9630753630        2.7040182574        3.2487695501
  H        12.0116645124        3.3176872968        4.9118033944
  C        11.6480098246        4.6477176968        3.3640749874
  H        11.8172404769        4.7091232990        2.2614956289
  C        11.9138823342        5.8948396860        4.0450701804
  O        12.4525938062        5.7398073044        5.3058958141
  O        11.5688295293        6.9961865534        3.5540829729
  C        10.1061084362        4.6394009342        3.5655767471
  H         9.8679420288        4.5259557771        4.6238879324
  H         9.7772182217        5.6488528991        3.3289944648
  C         9.4935995248        3.6277387106        2.6512740012
  H         9.8811023472        2.6127781659        2.9803482762
  C         9.9872921993        3.7646382192        1.1856022750
  O         9.7524738715        2.7028867804        0.4950039027
  O        10.5228630387        4.7861802448        0.7705509325
  C         7.9797878680        3.5854761112        2.7573276962
  H         7.7984725452        4.4679443355        2.1172265956
  H         7.5180178975        2.7820969915        2.1175265428
  C         7.2891417209        3.9199621874        4.1007542452
  H         7.6999886380        3.4423707066        5.0477223586
  C         7.3230442597        5.4811885518        4.1806878272
  O         6.9887213736        5.8821594815        3.0233927249
  O         7.6999130351        5.8329112962        5.3279449403
  C         5.7143949231        3.6804696549        4.0957864374
  H         5.3160631911        4.1800792775        3.2106296465
  H         5.2714515044        4.4038993713        4.7800337176
  C         5.2682809547        2.2790186316        4.3752910581
  H         6.0411426510        1.6291721698        3.9206473823
  C         5.4309140940        1.6387153776        5.8327649740
  O         5.9369383350        2.6364849778        6.5290022145
  O         5.1566320027        0.4128737069        6.0262994070
  C         3.9669800775        1.6614991944        3.8014199844
  H         4.0393860078        1.6259063459        2.7267418252
  H         3.7126095137        0.5062752450        4.0962581491
  C         2.7756785672        2.7408421464        4.1829270263
  H         3.1849169707        3.6988426398        3.9967830751
  C         1.5401977415        2.7745968985        3.1242947472
  O         1.9991290070        3.3737661754        2.0160492077
  O         0.3745498261        2.6302779570        3.5723665069
  C         2.2793089106        2.7587635614        5.6404860736
  H         2.5775355662        1.7586728128        6.1954772555
  H         2.3923119408        3.7095110846        6.1891665844
  H         1.1905444968        2.6079657061        5.6096083773
 Cu        19.9068641086        4.1638432045        6.9899992767
 Pb        13.3661063420        4.0303038942        6.3968562507
  O        20.8244624538        6.9284109347       10.4897442959
  H        20.7642235320        5.8718673164       10.4470621127
  H        20.9419993500        6.9926190429       11.5169773374
  O        18.5711497741        4.6098321963        9.1513599482
  H        19.5517205141        4.5359994708        9.1160012218
  H        18.3099979767        5.5847648915        9.3723189653
  O        15.0074421592        1.5906554443        7.6663512311
  H        14.8070222068        1.5598417453        8.5836990339
  H        14.8330789902        0.5052875580        7.4796761134
  O        12.2060480228        5.6900957494        8.3614793998
  H        12.2663957473        5.6862314860        9.3326529197
  H        12.0567365164        6.8639147652        8.1937736049
  O        19.4719552298        5.9126757434        7.0375766544
  H        19.7186160062        6.1789367121        7.9518250617
  H        19.8585642682        6.8640382624        6.5128329761
  O        21.1581664574        2.6615156362        6.7061432804
  H        22.2051438109        2.7847292864        6.6871871488
  H        20.9055567805        1.6769916048        6.5408217671
  O        18.0108842143        0.3753701895        4.8570680094
  H        18.1192447676       -0.7071011933        4.7517553816
  H        17.4894583751        0.3754892025        5.7021695511
  O        14.7874272357        5.8438900542        7.6378725093
  H        15.5997328204        5.7681770656        7.0614122524
  H        14.6304202519        6.9258670458        7.6756667103
  O        11.0971835077        1.5983239181        5.2899909309
  H        11.2743629975        0.4898096909        5.1514561106
  H        10.1750750184        1.5894243891        4.9514054667
  O        24.1553317323        4.6371127787        9.1521663631
  H        23.9087780160        4.4017229069        8.2164676007
  H        23.7723515210        5.5567949041        9.1671707989
  O         9.4335579652        4.5554136605        6.9074803770
  H         8.7325439725        4.2662197777        7.5942151523
  H         8.5956223117        4.8946309955        6.4247456177
  O        11.6935857041        8.1404768381        6.6226067031
  H        12.3462438762        8.9516594006        6.7040213124
  H        11.8452812702        7.0805558176        6.1975101296
  O        16.4883161188        5.8525194041        5.7625223315
  H        17.5123082420        5.7857135394        5.6673830120
  H        16.3269438661        6.8854512075        5.8076215440
  O        12.6312363716       -0.8985208121        7.7110564543
  H        11.6030441612       -0.8295829006        7.7031821471
  H        12.7996781088       -0.8781057759        8.7097188088
  O        19.3324708318        2.6875558678        9.1389133468
  H        19.5146249257        1.7039532888        8.8997499932
  H        20.3052215999        2.7335737982        9.2330188475
  O        20.3927885205        8.1402308852        5.4136298568
  H        19.9325937385        8.1306328274        4.5170212451
  H        20.8533923513        9.0190377802        5.4007162644
  O        14.2618576003        7.0398658178        3.1821313931
  H        15.0800863845        6.9751066842        2.5736855281
  H        14.3712341773        8.0233190715        3.4823511524
  O        11.6075581677        1.6058187175        8.8884274526
  H        11.4719006742        1.5812018968        9.8577395950
  H        10.6991972855        1.6024394595        8.5552249538
  O        14.2500098272        2.7566966767       10.6294246626
  H        13.9754154048        1.7687741322       10.5332140528
  H        15.2302232212        2.6635577754       10.7967423799
  O        16.2431104150        3.7673299341        9.1810685784
  H        17.1880015888        4.1432905442        9.2020938065
  H        15.7186502973        4.5471052106        8.9008886575
  O        14.2920038445        5.9233421320       10.6140334671
  H        13.9149969123        5.0217022330       10.4162345885
  H        14.6982860546        5.8161295591       11.4974982981
  O        21.4709820076        4.0495074957        9.6891496964
  H        21.6979657739        4.0705893457        8.7526820798
  H        22.2539832567        4.5981988032       10.0558767993
     166
 i =      165, time =       49.500, E =     -1043.9440890431
  C        27.7472570926        5.7955412101        6.3392294804
  O        27.9690381322        6.9988069457        6.7716838496
  O        28.5319121684        5.1500632498        5.6044443935
  C        26.4484620893        5.0313170968        6.6021235491
  H        26.4005065994        3.9191718125        6.2594335254
  H        26.1375471197        4.9127846958        7.6441703868
  C        25.3078010236        5.8878553642        5.8807957410
  H        24.3168540878        5.7371533354        6.2362623485
  H        25.5399675172        6.9899722603        6.1639105722
  C        25.3674305551        5.8387761594        4.3299527071
  H        26.4782559763        5.7324277237        4.0138554053
  C        25.1060565744        6.9240718622        3.3328379561
  O        24.7145224686        8.0830240038        3.3929703480
  O        25.3620640229        5.9348744342        2.0321134430
  C        24.3858106951        4.6537863887        3.8803778436
  H        24.4114905067        4.6976644777        2.8495518352
  H        24.7154776482        3.6618091183        4.0970284632
  C        22.9231814488        4.7071352480        4.3584195335
  H        22.6610108539        5.8021346959        4.1126742114
  C        22.7706341976        4.4930478649        5.7598213768
  O        21.9883884884        4.8415040614        6.6777518209
  O        23.5449285296        3.5828730703        6.2645052209
  C        21.8741232590        3.7291014969        3.4202324127
  H        22.4621526823        3.8179407155        2.4627853272
  H        21.8126819148        2.6621353684        3.7419412818
  C        20.5874925173        4.6488333238        3.2364921329
  H        20.4157966166        4.8682667422        4.2754105030
  C        20.8663015173        5.9249159976        2.3608786481
  O        21.3936946835        5.7938321569        1.2031864408
  O        20.3289570826        7.0114715304        2.7323827089
  C        19.0279528220        4.6148658622        2.7247207199
  H        18.8803385665        4.6019606262        1.6338015229
  H        18.6326578272        5.6626736309        3.1080040965
  C        18.4730355314        3.4449303242        3.3185876566
  H        19.0909337075        2.6782864591        2.9161083235
  C        18.5357827238        3.4845802636        4.7798924192
  O        18.2496091414        4.6185570694        5.3957943926
  O        18.5721827904        2.6884649714        5.7381137912
  C        16.9421256253        3.0826651011        3.2388524716
  H        16.6939076321        2.6357540971        2.3000795225
  H        16.6008239189        2.6102587297        4.1638274901
  C        16.1751551384        4.4851750288        3.1664611126
  H        16.8319105725        5.3514917099        3.5190373518
  C        15.9120404858        4.6448646797        1.5545669996
  O        16.3879320094        5.8267345731        1.3973575397
  O        15.3743673199        3.9656418859        0.6342272228
  C        14.8477395259        4.6075923883        4.0479424459
  H        15.1658944051        4.5756391740        5.1474015240
  H        14.4389842676        5.7176689181        3.9657203955
  C        14.3114842656        1.6746103017        3.7227100823
  O        14.4176232597        1.4586038647        2.4952444911
  O        14.4510015272        1.6035635421        4.9891890186
  C        13.8591709107        3.5828728173        3.6140240084
  H        13.9264809592        3.7293574385        2.5283092707
  C        12.3802538659        3.4987647558        3.8966634449
  H        11.9645189349        2.7112845376        3.2457331046
  H        12.0045265511        3.3169284862        4.9061218910
  C        11.6490629095        4.6460598456        3.3662171339
  H        11.8100321911        4.6967466628        2.2607134782
  C        11.9130774096        5.8972939932        4.0444334829
  O        12.4548943509        5.7371324306        5.3020643253
  O        11.5698028788        6.9960300099        3.5521965329
  C        10.1067212196        4.6404046578        3.5667121271
  H         9.8556151702        4.5253865768        4.6236860366
  H         9.7821050126        5.6554741600        3.3276888785
  C         9.4919796694        3.6300572311        2.6508593859
  H         9.8820298784        2.6166199744        2.9737035141
  C         9.9862823279        3.7644374537        1.1844566292
  O         9.7501353042        2.7035251376        0.4929539671
  O        10.5241519006        4.7864961716        0.7715812999
  C         7.9779275522        3.5851267438        2.7525339685
  H         7.7908253901        4.4645765092        2.1055887906
  H         7.5160099578        2.7732785375        2.1218521877
  C         7.2888442491        3.9198708585        4.1020253787
  H         7.7023646579        3.4371484654        5.0419744837
  C         7.3216540644        5.4839512556        4.1799586037
  O         6.9888661823        5.8806384154        3.0240673488
  O         7.7003797316        5.8316709618        5.3295419450
  C         5.7145742459        3.6784691923        4.0988942919
  H         5.3191359610        4.1828380625        3.2131128207
  H         5.2689738382        4.4037071211        4.7823166267
  C         5.2673883364        2.2778887939        4.3761371156
  H         6.0306352884        1.6248699367        3.9226767240
  C         5.4305115631        1.6415374767        5.8336320762
  O         5.9353242890        2.6374371089        6.5285635133
  O         5.1590925525        0.4132375422        6.0250227154
  C         3.9653946067        1.6611246639        3.8017991057
  H         4.0336104283        1.6195059194        2.7245228236
  H         3.7086931227        0.5006211914        4.0948804997
  C         2.7744396731        2.7439780756        4.1794228706
  H         3.1940248917        3.6969595189        3.9804809519
  C         1.5383766650        2.7767704313        3.1237898529
  O         1.9994714697        3.3716190998        2.0155481040
  O         0.3753181638        2.6322354073        3.5698962837
  C         2.2792523079        2.7599217266        5.6351638699
  H         2.5805953590        1.7597772947        6.1951208887
  H         2.3829408603        3.6955725668        6.1919217131
  H         1.1923369321        2.6089899225        5.6134983046
 Cu        19.9069505954        4.1614446046        6.9903827353
 Pb        13.3662917565        4.0305496270        6.3968639578
  O        20.8225090276        6.9278654773       10.4870752190
  H        20.7665896093        5.8724592080       10.4585079331
  H        20.9497532237        6.9914185119       11.5101332568
  O        18.5695422549        4.6098122912        9.1561204643
  H        19.5387583407        4.5362233800        9.1167525206
  H        18.3004444357        5.5858060676        9.3859758832
  O        15.0069894056        1.5852063688        7.6682720140
  H        14.8136218290        1.5719314526        8.5890455561
  H        14.8443548142        0.4987782253        7.4833012608
  O        12.2071198965        5.6883143446        8.3639450688
  H        12.2575158538        5.6886910192        9.3269328724
  H        12.0621735551        6.8628881054        8.1842042622
  O        19.4675688388        5.9127633695        7.0347966174
  H        19.7099093679        6.1697415726        7.9588374437
  H        19.8625075138        6.8640311808        6.5286969971
  O        21.1599957718        2.6647395420        6.7049304286
  H        22.2016688105        2.7778305041        6.6925825152
  H        20.9055229191        1.6854173974        6.5216536381
  O        18.0072169314        0.3761624838        4.8542931629
  H        18.1234745439       -0.7117819200        4.7411755231
  H        17.4944466215        0.3774077303        5.7071663454
  O        14.7878943908        5.8429955050        7.6369315126
  H        15.5969864242        5.7711751773        7.0586276456
  H        14.6304953141        6.9232651167        7.6714037151
  O        11.0945974156        1.5955593247        5.2944459876
  H        11.2680542558        0.4839573674        5.1513148905
  H        10.1742206503        1.5893050345        4.9463802759
  O        24.1559117267        4.6320018882        9.1513262676
  H        23.9073279275        4.4033270658        8.2210176340
  H        23.7793166926        5.5451711470        9.1678925492
  O         9.4320419789        4.5572813362        6.9102925616
  H         8.7409098700        4.2857001742        7.5870518197
  H         8.5936263598        4.8995321304        6.4293867414
  O        11.6937788956        8.1438218712        6.6263313956
  H        12.3486966763        8.9588653967        6.7067216331
  H        11.8410774897        7.0876466720        6.2178816796
  O        16.4899911672        5.8568631129        5.7645139362
  H        17.5106296010        5.7907584777        5.6646476866
  H        16.3325424635        6.8880127189        5.7961916238
  O        12.6335740598       -0.8982220897        7.7134924991
  H        11.6099437710       -0.8293577412        7.7138161269
  H        12.8046006742       -0.8825855344        8.7058296637
  O        19.3311015990        2.6892220797        9.1400197930
  H        19.5235162305        1.7029753309        8.8934221319
  H        20.3064934850        2.7426993402        9.2249347756
  O        20.3903843686        8.1409752907        5.4155292041
  H        19.9354434114        8.1321269864        4.5157082309
  H        20.8546357222        9.0183699600        5.3940258749
  O        14.2642490230        7.0379853624        3.1799416435
  H        15.0931083846        6.9757617034        2.5784247637
  H        14.3705094318        8.0142207099        3.4816173471
  O        11.6019228994        1.6086247312        8.8864988085
  H        11.4630596875        1.5826370179        9.8589719227
  H        10.7000869400        1.5961473170        8.5457539402
  O        14.2501497433        2.7567221027       10.6363119994
  H        13.9765723553        1.7656867111       10.5386876305
  H        15.2228118306        2.6535848137       10.8013388729
  O        16.2433243193        3.7647236237        9.1791593710
  H        17.1894098309        4.1408973650        9.2107633623
  H        15.7151596298        4.5561982070        8.8981756995
  O        14.2922621063        5.9203877528       10.6154791971
  H        13.9096425543        5.0087045502       10.4185613343
  H        14.7059440324        5.8151371937       11.4951320567
  O        21.4706917265        4.0512887483        9.6914209825
  H        21.6897594885        4.0731433183        8.7539490302
  H        22.2466622295        4.6077227770       10.0456711786
     166
 i =      166, time =       49.800, E =     -1043.9477973698
  C        27.7488208739        5.7926376598        6.3378147618
  O        27.9663536901        6.9984120274        6.7700311488
  O        28.5365554658        5.1473981650        5.6067447139
  C        26.4505285497        5.0301660583        6.6003802665
  H        26.4029189201        3.9163260115        6.2519437640
  H        26.1364598090        4.9098443578        7.6459274893
  C        25.3074229983        5.8866099486        5.8788466496
  H        24.3284871062        5.7403871812        6.2453869825
  H        25.5441852293        6.9946628786        6.1527699867
  C        25.3660064040        5.8381554934        4.3322048790
  H        26.4738617596        5.7277918587        4.0191590709
  C        25.1066379415        6.9181681790        3.3333938661
  O        24.7172939479        8.0844076550        3.3886035550
  O        25.3610601393        5.9388687241        2.0355133799
  C        24.3866527358        4.6537764121        3.8814052134
  H        24.4186138623        4.6957553219        2.8527906540
  H        24.7172971975        3.6639648202        4.0951072785
  C        22.9236399537        4.7042629424        4.3561074027
  H        22.6609724298        5.8097180109        4.1107007227
  C        22.7725610767        4.4892696999        5.7628363542
  O        21.9900418558        4.8400617767        6.6767389582
  O        23.5508429843        3.5852217783        6.2659503375
  C        21.8740925650        3.7262698657        3.4172679683
  H        22.4521505635        3.8149073364        2.4723753408
  H        21.8141258044        2.6680344880        3.7525539823
  C        20.5873972422        4.6469536370        3.2352129861
  H        20.4182416435        4.8558242465        4.2770139592
  C        20.8681054402        5.9267076867        2.3639388437
  O        21.3943959626        5.7934110218        1.2054009854
  O        20.3268264119        7.0097080816        2.7311279434
  C        19.0273608958        4.6150301924        2.7256268535
  H        18.8842402322        4.6074610249        1.6297203650
  H        18.6241827260        5.6741445835        3.1141729246
  C        18.4701866773        3.4475827975        3.3148829810
  H        19.0941081414        2.6812915698        2.9057415882
  C        18.5347144727        3.4883253535        4.7789011013
  O        18.2479447154        4.6198946089        5.3958772744
  O        18.5723236979        2.6927903181        5.7373137766
  C        16.9368693381        3.0819507446        3.2381575749
  H        16.6841922580        2.6394392036        2.3027115023
  H        16.6003671207        2.6162221938        4.1711617258
  C        16.1723541954        4.4863510482        3.1653381170
  H        16.8317499740        5.3599219247        3.5226648188
  C        15.9091691841        4.6428605622        1.5531100364
  O        16.3880386505        5.8246231775        1.3918976969
  O        15.3766776618        3.9634356553        0.6351999007
  C        14.8473976499        4.6086783169        4.0474706626
  H        15.1709126572        4.5742100904        5.1519260783
  H        14.4412781575        5.7177013429        3.9765459131
  C        14.3137358679        1.6693127903        3.7169645103
  O        14.4195022545        1.4595497267        2.4964807030
  O        14.4488187082        1.6068673942        4.9834879101
  C        13.8598991915        3.5829537327        3.6136685586
  H        13.9324282341        3.7200533172        2.5252130947
  C        12.3801593108        3.5006205869        3.8975113523
  H        11.9670946695        2.7180014340        3.2434808173
  H        12.0002114097        3.3169151464        4.9030153076
  C        11.6512197872        4.6447035913        3.3677143106
  H        11.8038427333        4.6856126615        2.2595863349
  C        11.9124210041        5.8999546036        4.0441635818
  O        12.4568419408        5.7352685345        5.2984970440
  O        11.5706799520        6.9968749844        3.5505325885
  C        10.1084995972        4.6416897200        3.5679624403
  H         9.8425475499        4.5237296460        4.6239693490
  H         9.7861270484        5.6628564061        3.3262684122
  C         9.4902848683        3.6325572666        2.6504653389
  H         9.8833009273        2.6229925243        2.9686328733
  C         9.9850751998        3.7644232980        1.1828539889
  O         9.7478630474        2.7044303554        0.4903501121
  O        10.5252887570        4.7867037989        0.7720653031
  C         7.9768366594        3.5850778179        2.7479696725
  H         7.7821582531        4.4594860652        2.0947985884
  H         7.5100245927        2.7657708233        2.1251356032
  C         7.2889226194        3.9202655363        4.1037661218
  H         7.7059000265        3.4301012832        5.0337351529
  C         7.3200657783        5.4867619187        4.1790781678
  O         6.9891227089        5.8791393158        3.0248863899
  O         7.7008041529        5.8304912812        5.3307244149
  C         5.7143922083        3.6759716427        4.1023144913
  H         5.3200734210        4.1846873646        3.2145451487
  H         5.2676057094        4.4072128421        4.7857893351
  C         5.2668355254        2.2773537883        4.3776589761
  H         6.0209670516        1.6193265185        3.9242885389
  C         5.4297173607        1.6440090783        5.8346601352
  O         5.9343144722        2.6388150738        6.5290669543
  O         5.1613935903        0.4135890464        6.0239982615
  C         3.9641723860        1.6606011508        3.8026622871
  H         4.0300737142        1.6138832697        2.7191498838
  H         3.7063290554        0.4955500751        4.0958702494
  C         2.7730453491        2.7470655950        4.1763876524
  H         3.2052187241        3.6989676556        3.9671294383
  C         1.5357698087        2.7786193136        3.1230827465
  O         1.9996687783        3.3694549354        2.0147214991
  O         0.3759938702        2.6343409224        3.5674841561
  C         2.2796758426        2.7609885339        5.6295633740
  H         2.5852193446        1.7617426207        6.1948343664
  H         2.3729258582        3.6820387937        6.1947262665
  H         1.1955684483        2.6075247227        5.6173419902
 Cu        19.9069601018        4.1587709837        6.9905146297
 Pb        13.3665531053        4.0307363722        6.3969089987
  O        20.8201530179        6.9275933713       10.4847031754
  H        20.7685806384        5.8716404934       10.4673601903
  H        20.9592314206        6.9928907176       11.5033238050
  O        18.5678695529        4.6111121274        9.1618724401
  H        19.5259192510        4.5371545500        9.1184861337
  H        18.2902881393        5.5838387067        9.3970196440
  O        15.0071029170        1.5792514848        7.6692864411
  H        14.8194481734        1.5812956858        8.5969059301
  H        14.8562273769        0.4913255862        7.4859143403
  O        12.2086778609        5.6874551950        8.3659554326
  H        12.2454691334        5.6900842974        9.3239019855
  H        12.0672883740        6.8628190129        8.1731802767
  O        19.4626436064        5.9120790884        7.0317577892
  H        19.7037527471        6.1583632946        7.9634078661
  H        19.8645643640        6.8641398765        6.5428736954
  O        21.1614360243        2.6669489646        6.7034323893
  H        22.1982027475        2.7692088309        6.6973257110
  H        20.9060069474        1.6920889255        6.5045396264
  O        18.0030075233        0.3773244496        4.8511030448
  H        18.1267767938       -0.7176646315        4.7296458572
  H        17.4981499816        0.3823600120        5.7127582256
  O        14.7879545381        5.8421494830        7.6364233648
  H        15.5947900326        5.7735886044        7.0535843571
  H        14.6334815129        6.9239641352        7.6676101632
  O        11.0919329245        1.5935312135        5.2994071033
  H        11.2595765268        0.4775103779        5.1548179103
  H        10.1714371755        1.5902052330        4.9417223577
  O        24.1561178773        4.6270020647        9.1506160583
  H        23.9042476281        4.4036081606        8.2227599599
  H        23.7856808922        5.5321171580        9.1688352153
  O         9.4301143036        4.5584215937        6.9128493406
  H         8.7520284779        4.3041539860        7.5797779839
  H         8.5931259649        4.9068431125        6.4330264401
  O        11.6940376247        8.1465881316        6.6298936518
  H        12.3516563965        8.9630638678        6.7108905485
  H        11.8359075928        7.0956390720        6.2380981155
  O        16.4915347922        5.8612861456        5.7665992524
  H        17.5094333977        5.7980792693        5.6623492798
  H        16.3370485926        6.8893536769        5.7832369164
  O        12.6355962175       -0.8972768585        7.7159979928
  H        11.6194958090       -0.8276319224        7.7247882887
  H        12.8083117191       -0.8864332357        8.7011346196
  O        19.3299075574        2.6904771624        9.1412867354
  H        19.5317955966        1.7006446369        8.8884939299
  H        20.3077753191        2.7520246076        9.2183423437
  O        20.3877857287        8.1413935665        5.4170633740
  H        19.9378628398        8.1295524887        4.5151562138
  H        20.8532088454        9.0189624644        5.3887997271
  O        14.2670585661        7.0355601227        3.1777945637
  H        15.1043772118        6.9752676350        2.5828226785
  H        14.3688370780        8.0081011001        3.4798707264
  O        11.5964458278        1.6114528151        8.8848932859
  H        11.4579709369        1.5840604568        9.8614663013
  H        10.7010576822        1.5924943166        8.5360657372
  O        14.2506376502        2.7571715202       10.6423178741
  H        13.9781843429        1.7643577093       10.5429690042
  H        15.2160498892        2.6467554127       10.8038198682
  O        16.2435831815        3.7620879133        9.1776412346
  H        17.1881450123        4.1348345248        9.2227925447
  H        15.7080136195        4.5639237790        8.8945121384
  O        14.2918741532        5.9168228842       10.6173946604
  H        13.9049985872        4.9960950656       10.4222558401
  H        14.7131484468        5.8138597246       11.4955856039
  O        21.4714424403        4.0536925342        9.6932926823
  H        21.6801052025        4.0772606270        8.7515269123
  H        22.2380946928        4.6146537775       10.0340317613
     166
 i =      167, time =       50.100, E =     -1043.9510709292
  C        27.7500226818        5.7894346797        6.3361715222
  O        27.9641115378        6.9974252283        6.7684967047
  O        28.5410904275        5.1452373140        5.6093636753
  C        26.4531584408        5.0295548942        6.5988398916
  H        26.4062225632        3.9154659594        6.2434113425
  H        26.1407103207        4.9090298846        7.6466511784
  C        25.3082676845        5.8856096901        5.8766881213
  H        24.3378483717        5.7421487372        6.2533175371
  H        25.5484721620        6.9988556533        6.1456724092
  C        25.3646458238        5.8378666623        4.3341894229
  H        26.4676565644        5.7192267432        4.0276934183
  C        25.1073493330        6.9128709655        3.3329763613
  O        24.7202943668        8.0854461097        3.3847144204
  O        25.3598920859        5.9428119639        2.0389189027
  C        24.3876650658        4.6535619946        3.8821136669
  H        24.4277675577        4.6955476621        2.8557545895
  H        24.7198392807        3.6641857362        4.0935772707
  C        22.9239964373        4.7017736628        4.3529235290
  H        22.6600294554        5.8150705350        4.1108059099
  C        22.7746811092        4.4859783862        5.7669158771
  O        21.9917240726        4.8389467937        6.6756106404
  O        23.5567245186        3.5874779688        6.2667122580
  C        21.8741401948        3.7237137071        3.4145973033
  H        22.4406976334        3.8109769298        2.4843392941
  H        21.8148825988        2.6749612734        3.7658168582
  C        20.5871332817        4.6446959149        3.2338409380
  H        20.4234768281        4.8454825204        4.2783776401
  C        20.8694023515        5.9287596752        2.3668012177
  O        21.3949515349        5.7935620076        1.2072941848
  O        20.3244152007        7.0083723505        2.7297436398
  C        19.0272748505        4.6156107074        2.7264074228
  H        18.8870182475        4.6140186473        1.6254626175
  H        18.6147548142        5.6856014077        3.1195742595
  C        18.4667031791        3.4499445621        3.3113106234
  H        19.0962406599        2.6843221285        2.8926823164
  C        18.5331670023        3.4926378837        4.7777763934
  O        18.2462146088        4.6208319984        5.3957282749
  O        18.5724028757        2.6967507617        5.7362713136
  C        16.9317025856        3.0812585251        3.2380442687
  H        16.6748474028        2.6458829495        2.3033854910
  H        16.6007182455        2.6241236288        4.1757435292
  C        16.1686530586        4.4877261850        3.1632299107
  H        16.8309331306        5.3698337502        3.5252365189
  C        15.9067495208        4.6407455399        1.5518620617
  O        16.3884471402        5.8226925968        1.3861485057
  O        15.3791425666        3.9609346124        0.6354315805
  C        14.8474381672        4.6097691496        4.0464793072
  H        15.1758386608        4.5733645271        5.1552531104
  H        14.4446504957        5.7155704497        3.9862126227
  C        14.3167566778        1.6638705092        3.7114027593
  O        14.4214448298        1.4611552406        2.4979922068
  O        14.4470859926        1.6099894578        4.9774642497
  C        13.8601990815        3.5831498810        3.6130897432
  H        13.9366800638        3.7116953771        2.5223649542
  C        12.3795598206        3.5025649559        3.8985155170
  H        11.9697625033        2.7256601407        3.2393827394
  H        11.9953615287        3.3167370776        4.8990288595
  C        11.6529936942        4.6428547380        3.3691221014
  H        11.7977532719        4.6736530526        2.2607012093
  C        11.9122035050        5.9016751012        4.0434907096
  O        12.4583677022        5.7337456598        5.2945957504
  O        11.5718297596        6.9974497758        3.5482248494
  C        10.1101128881        4.6436414120        3.5699354928
  H         9.8327299266        4.5228503756        4.6256851326
  H         9.7914031114        5.6700858810        3.3263912147
  C         9.4881144255        3.6355169089        2.6502902819
  H         9.8838938765        2.6281684545        2.9625109945
  C         9.9840641612        3.7644110073        1.1815991776
  O         9.7463725223        2.7058854878        0.4874423395
  O        10.5272480241        4.7869841971        0.7724175942
  C         7.9757061364        3.5853024299        2.7426234885
  H         7.7731389064        4.4554424978        2.0835272949
  H         7.5032687708        2.7573180762        2.1278723485
  C         7.2881696139        3.9207882373        4.1062726659
  H         7.7059820407        3.4230352578        5.0249184354
  C         7.3179628297        5.4899482768        4.1782088414
  O         6.9893532762        5.8775938309        3.0253321015
  O         7.7007373712        5.8287767610        5.3319314192
  C         5.7145004755        3.6736602107        4.1055170283
  H         5.3217392202        4.1854488290        3.2154159647
  H         5.2663395680        4.4091988920        4.7912844210
  C         5.2660540722        2.2772960064        4.3792496260
  H         6.0118388095        1.6102226261        3.9238973270
  C         5.4293856960        1.6457852421        5.8355371827
  O         5.9335232484        2.6404180472        6.5301490707
  O         5.1639915348        0.4131098046        6.0242197963
  C         3.9628921962        1.6599284055        3.8029058633
  H         4.0265898293        1.6090539877        2.7095971179
  H         3.7048417686        0.4908265429        4.0954347116
  C         2.7717753852        2.7498086092        4.1733837548
  H         3.2186642140        3.7018010754        3.9511385573
  C         1.5339104835        2.7812172082        3.1219098376
  O         1.9997527777        3.3671457282        2.0137480082
  O         0.3770830832        2.6362735518        3.5649531438
  C         2.2799461364        2.7621845824        5.6244635424
  H         2.5935896793        1.7659089964        6.1940483815
  H         2.3642763479        3.6700583830        6.1956023165
  H         1.1994238612        2.6089335158        5.6191140364
 Cu        19.9067042075        4.1563294671        6.9906996348
 Pb        13.3667780031        4.0311020585        6.3970372055
  O        20.8176461361        6.9273218835       10.4824980263
  H        20.7676182988        5.8738781900       10.4793461375
  H        20.9678700368        6.9941900467       11.4932587320
  O        18.5661887191        4.6119863223        9.1677284619
  H        19.5148379498        4.5394930800        9.1194868044
  H        18.2809240066        5.5808716762        9.4061561331
  O        15.0075659478        1.5731447389        7.6690623950
  H        14.8218378259        1.5888100690        8.6070724690
  H        14.8685177625        0.4834501806        7.4904475203
  O        12.2101935001        5.6874026816        8.3673529288
  H        12.2327128735        5.6907080737        9.3191169128
  H        12.0719535740        6.8637709631        8.1611750669
  O        19.4578786569        5.9115936507        7.0289909329
  H        19.6979635028        6.1474412088        7.9689642412
  H        19.8663876170        6.8628547469        6.5568049994
  O        21.1626653888        2.6687738069        6.7013650980
  H        22.1942408480        2.7590216547        6.7023439762
  H        20.9065801822        1.6984811335        6.4863180537
  O        17.9983664267        0.3794191592        4.8480068652
  H        18.1283382700       -0.7211236686        4.7172048547
  H        17.5029987917        0.3893445277        5.7178547195
  O        14.7881952019        5.8412114495        7.6362391122
  H        15.5915775472        5.7746822790        7.0496619704
  H        14.6346876041        6.9217830381        7.6620772384
  O        11.0891805111        1.5910275325        5.3034916175
  H        11.2516827364        0.4694494112        5.1571962186
  H        10.1691099373        1.5928943633        4.9386698875
  O        24.1565006853        4.6214821674        9.1499793760
  H        23.8999670024        4.4044591333        8.2253135489
  H        23.7931545849        5.5187847543        9.1674700484
  O         9.4280073580        4.5602022477        6.9158886191
  H         8.7646136465        4.3219395972        7.5734874062
  H         8.5913433318        4.9126771384        6.4346178438
  O        11.6938039701        8.1489681302        6.6329110140
  H        12.3538664595        8.9684291763        6.7156090977
  H        11.8313171082        7.1040382876        6.2603377891
  O        16.4930214321        5.8658271962        5.7689405702
  H        17.5083304526        5.8048266196        5.6617435456
  H        16.3407145137        6.8910448648        5.7713607522
  O        12.6385015202       -0.8954111150        7.7181864137
  H        11.6295795126       -0.8269605492        7.7362040462
  H        12.8142860551       -0.8868326684        8.6947448765
  O        19.3293253524        2.6914729391        9.1424191233
  H        19.5385198618        1.6975623172        8.8834177575
  H        20.3075368902        2.7617914261        9.2111257816
  O        20.3849083938        8.1417216278        5.4187258495
  H        19.9402050846        8.1239420469        4.5151298460
  H        20.8525096019        9.0194927658        5.3828061678
  O        14.2698705869        7.0332641391        3.1746612358
  H        15.1147342263        6.9754355550        2.5878006466
  H        14.3680132354        8.0035251962        3.4789941874
  O        11.5908766906        1.6141579081        8.8833576199
  H        11.4519450977        1.5859074445        9.8620702168
  H        10.7016255932        1.5881088439        8.5281079148
  O        14.2508851791        2.7570769200       10.6485518627
  H        13.9781564391        1.7602216424       10.5489984344
  H        15.2123254548        2.6378664004       10.8068781521
  O        16.2434958108        3.7594569788        9.1769213876
  H        17.1854386083        4.1275046766        9.2322993300
  H        15.6999066975        4.5699878176        8.8892412059
  O        14.2912792849        5.9132806689       10.6198645786
  H        13.9029063720        4.9827715425       10.4289291594
  H        14.7187494563        5.8131774362       11.4933053050
  O        21.4719522729        4.0561810169        9.6953631027
  H        21.6706939491        4.0798171911        8.7472068834
  H        22.2278501982        4.6207691529       10.0223631568
     166
 i =      168, time =       50.400, E =     -1043.9537553469
  C        27.7498688813        5.7861570645        6.3346236634
  O        27.9609778074        6.9967885547        6.7666193156
  O        28.5460382253        5.1431790648        5.6119010869
  C        26.4550770449        5.0280989488        6.5974620732
  H        26.4096273241        3.9139333180        6.2351261337
  H        26.1455509257        4.9094576484        7.6457860407
  C        25.3093226504        5.8846181658        5.8752346469
  H        24.3433337714        5.7456672855        6.2624673810
  H        25.5529076508        7.0041449061        6.1372466516
  C        25.3635310302        5.8376173396        4.3365589827
  H        26.4614168210        5.7094706141        4.0356161590
  C        25.1079332210        6.9078276571        3.3321865455
  O        24.7225357053        8.0866200492        3.3805035731
  O        25.3587145638        5.9470848864        2.0423235656
  C        24.3894659735        4.6529969896        3.8829909478
  H        24.4364103084        4.6944797638        2.8541282221
  H        24.7226580014        3.6653941965        4.0921679988
  C        22.9246316511        4.6998983646        4.3500089631
  H        22.6579515437        5.8199376716        4.1113142925
  C        22.7768910310        4.4827219024        5.7720954561
  O        21.9928836022        4.8383015952        6.6739070641
  O        23.5626022136        3.5906197481        6.2673298676
  C        21.8744414536        3.7214234951        3.4121130962
  H        22.4301003037        3.8076852439        2.4962174624
  H        21.8151310082        2.6815741903        3.7788717446
  C        20.5871429178        4.6418626902        3.2331922724
  H        20.4299368388        4.8350031527        4.2795819899
  C        20.8702219933        5.9305667744        2.3693076356
  O        21.3955636040        5.7933558324        1.2088195649
  O        20.3223372330        7.0072928777        2.7278076453
  C        19.0275601932        4.6156642827        2.7272521315
  H        18.8911984957        4.6191674186        1.6215345369
  H        18.6052563391        5.6927475132        3.1250312467
  C        18.4629254818        3.4519475873        3.3079366897
  H        19.0972600565        2.6849594875        2.8793704439
  C        18.5311870748        3.4969912534        4.7779055335
  O        18.2449975052        4.6209943478        5.3955629497
  O        18.5726476557        2.7007234552        5.7357575142
  C        16.9260632478        3.0808310332        3.2373759928
  H        16.6688847789        2.6496711600        2.3033950339
  H        16.5994001145        2.6317834089        4.1814876988
  C        16.1650648865        4.4889809032        3.1609822635
  H        16.8306769071        5.3794206369        3.5294159680
  C        15.9039454363        4.6382450087        1.5499932549
  O        16.3890902552        5.8211016465        1.3801130294
  O        15.3816505639        3.9591975180        0.6358719912
  C        14.8484993650        4.6097836286        4.0456546809
  H        15.1790090311        4.5722634730        5.1571817047
  H        14.4504276642        5.7116179872        3.9949092087
  C        14.3202892654        1.6590466075        3.7061918135
  O        14.4231497038        1.4634662022        2.4994984496
  O        14.4454739847        1.6125634474        4.9724825716
  C        13.8601680925        3.5832466196        3.6129954542
  H        13.9404473455        3.7041517960        2.5188781149
  C        12.3789875958        3.5048560161        3.8998253648
  H        11.9745034148        2.7316082149        3.2357468149
  H        11.9906705103        3.3156904534        4.8933028448
  C        11.6549314187        4.6411411744        3.3701400648
  H        11.7923014347        4.6622428498        2.2627451210
  C        11.9117188554        5.9032494995        4.0426723659
  O        12.4595771355        5.7320145669        5.2907277863
  O        11.5735421729        6.9977912336        3.5459705532
  C        10.1112612165        4.6453275972        3.5727202876
  H         9.8238707004        4.5218705726        4.6262376999
  H         9.7967979961        5.6770982858        3.3262723630
  C         9.4866686701        3.6382926638        2.6503318210
  H         9.8818420200        2.6357472071        2.9536995234
  C         9.9830581382        3.7637471378        1.1797229709
  O         9.7442616995        2.7077373848        0.4853535741
  O        10.5293099591        4.7874055668        0.7729655190
  C         7.9738490597        3.5858776478        2.7371691790
  H         7.7643954174        4.4512990994        2.0725325840
  H         7.4959232465        2.7475988941        2.1295311944
  C         7.2872285007        3.9216028415        4.1086083934
  H         7.7058499053        3.4161435164        5.0136311892
  C         7.3164001565        5.4929532507        4.1768365201
  O         6.9891470730        5.8758259250        3.0253342872
  O         7.7010481516        5.8277289423        5.3328430105
  C         5.7144814738        3.6721482339        4.1089803513
  H         5.3200927361        4.1863921360        3.2166462482
  H         5.2664627381        4.4129838200        4.7957867815
  C         5.2648430684        2.2769289813        4.3804690473
  H         6.0055524234        1.6020322671        3.9196779594
  C         5.4289856182        1.6476112359        5.8359107302
  O         5.9327934901        2.6418522506        6.5314401420
  O         5.1670070643        0.4128623593        6.0245864951
  C         3.9618443848        1.6588801203        3.8034464150
  H         4.0233620626        1.6040328207        2.7019992402
  H         3.7068411400        0.4865260452        4.0956897369
  C         2.7710349593        2.7525710525        4.1706539307
  H         3.2327353792        3.7062511011        3.9319904503
  C         1.5321042737        2.7837483131        3.1202639193
  O         1.9993584712        3.3654380816        2.0131228191
  O         0.3783659883        2.6388406794        3.5621385764
  C         2.2799574596        2.7625342446        5.6190692758
  H         2.6025677539        1.7675012126        6.1910939297
  H         2.3579068469        3.6609793573        6.2003307216
  H         1.1998330120        2.6117426332        5.6188800964
 Cu        19.9063612583        4.1540703411        6.9908066406
 Pb        13.3670061387        4.0315293497        6.3973001187
  O        20.8150904376        6.9283509077       10.4807620165
  H        20.7678993933        5.8798820052       10.4914155968
  H        20.9749583642        6.9953035962       11.4849424326
  O        18.5642270531        4.6129739617        9.1738093930
  H        19.5057468476        4.5429269073        9.1204155124
  H        18.2741387720        5.5754110493        9.4164693320
  O        15.0078145742        1.5669635001        7.6692383755
  H        14.8235207601        1.5967458736        8.6209880207
  H        14.8835644420        0.4748956088        7.4959553344
  O        12.2120250685        5.6879997655        8.3688507859
  H        12.2217417956        5.6931411614        9.3153999276
  H        12.0770778568        6.8674684346        8.1491564979
  O        19.4531199067        5.9117980791        7.0258889939
  H        19.6918767711        6.1355045485        7.9751718638
  H        19.8695856786        6.8633775167        6.5743618868
  O        21.1635972798        2.6708838264        6.6995130312
  H        22.1891186610        2.7486684213        6.7088478088
  H        20.9084840356        1.7055144114        6.4686959812
  O        17.9933557102        0.3820077857        4.8445952500
  H        18.1311200431       -0.7254608471        4.7056654851
  H        17.5066295916        0.3971095321        5.7235676137
  O        14.7882022346        5.8398763314        7.6359126291
  H        15.5909821223        5.7760197926        7.0470789122
  H        14.6352584595        6.9179682139        7.6553717075
  O        11.0861765960        1.5888522760        5.3072003057
  H        11.2398769468        0.4631908462        5.1598134493
  H        10.1657340759        1.5949946426        4.9363462146
  O        24.1574363685        4.6160076362        9.1495611466
  H        23.8952957548        4.4049207506        8.2255925199
  H        23.8040764546        5.5071456120        9.1658789101
  O         9.4260359421        4.5622826314        6.9194063028
  H         8.7770817428        4.3379638056        7.5701980444
  H         8.5880206779        4.9186813625        6.4331651614
  O        11.6933535268        8.1515773709        6.6360943989
  H        12.3589382689        8.9722774612        6.7191384438
  H        11.8273912708        7.1122000843        6.2806354886
  O        16.4947587123        5.8706216719        5.7717129803
  H        17.5072537136        5.8089014903        5.6615563850
  H        16.3432813565        6.8929124328        5.7583099508
  O        12.6410361159       -0.8937951499        7.7201968449
  H        11.6413080702       -0.8279845658        7.7491561072
  H        12.8213571383       -0.8869569221        8.6902612379
  O        19.3293323179        2.6914526495        9.1435782785
  H        19.5431006471        1.6952611117        8.8780561558
  H        20.3078736716        2.7731054903        9.2061556599
  O        20.3824428623        8.1418097932        5.4206320030
  H        19.9446660288        8.1183172420        4.5177652175
  H        20.8517253992        9.0202823984        5.3767869605
  O        14.2726866468        7.0305738775        3.1720032945
  H        15.1236738682        6.9760860367        2.5911006769
  H        14.3670011629        7.9991128402        3.4769354508
  O        11.5850091767        1.6168826684        8.8814296096
  H        11.4440866066        1.5864725253        9.8617273106
  H        10.7009662057        1.5831508893        8.5173668187
  O        14.2508393387        2.7568156919       10.6553056193
  H        13.9813978605        1.7562683535       10.5555668526
  H        15.2093057388        2.6306210302       10.8114663650
  O        16.2438351183        3.7565615607        9.1760403671
  H        17.1827151312        4.1179280864        9.2417423918
  H        15.6946020054        4.5759770745        8.8842305112
  O        14.2905282793        5.9092360387       10.6224390072
  H        13.8998140847        4.9696670810       10.4364096976
  H        14.7281341107        5.8147217933       11.4925798683
  O        21.4734055075        4.0585085641        9.6973132188
  H        21.6606773913        4.0823407926        8.7413267895
  H        22.2177295525        4.6311865547       10.0106059440
     166
 i =      169, time =       50.700, E =     -1043.9553804768
  C        27.7501345410        5.7833129938        6.3336665106
  O        27.9575379912        6.9965282559        6.7640205372
  O        28.5509279091        5.1410734311        5.6148275843
  C        26.4569224460        5.0265118152        6.5961575312
  H        26.4111883118        3.9146218280        6.2280335291
  H        26.1498729834        4.9077054291        7.6447546161
  C        25.3104372952        5.8830420681        5.8735450455
  H        24.3490948959        5.7490431838        6.2703098577
  H        25.5570333355        7.0048009024        6.1300350664
  C        25.3625960099        5.8364401026        4.3391009716
  H        26.4555099215        5.6982570406        4.0429103049
  C        25.1082238377        6.9036354569        3.3310208250
  O        24.7251955245        8.0876308011        3.3762721406
  O        25.3575193258        5.9513965896        2.0461953988
  C        24.3915519561        4.6518478265        3.8835342031
  H        24.4433042764        4.6929259622        2.8484145324
  H        24.7250682967        3.6679366927        4.0901201660
  C        22.9255903376        4.6982895804        4.3467573548
  H        22.6573143349        5.8224451777        4.1127262130
  C        22.7784585610        4.4793065366        5.7779185752
  O        21.9939684115        4.8378888068        6.6727898256
  O        23.5679023882        3.5934744519        6.2677067833
  C        21.8755940859        3.7191620408        3.4098368301
  H        22.4179730109        3.8041169427        2.5057223662
  H        21.8142807050        2.6888615718        3.7918109776
  C        20.5871133577        4.6390766251        3.2328969515
  H        20.4365168939        4.8246776703        4.2815104446
  C        20.8713358103        5.9320007057        2.3726628032
  O        21.3964882083        5.7938270176        1.2102530899
  O        20.3207691722        7.0061319398        2.7254793860
  C        19.0282029343        4.6161135913        2.7278189008
  H        18.8946725664        4.6243288450        1.6186145682
  H        18.5961313313        5.6987127702        3.1312303337
  C        18.4589220979        3.4545664462        3.3042039158
  H        19.0975269045        2.6868623882        2.8671862069
  C        18.5285964479        3.5023425452        4.7774896047
  O        18.2444388287        4.6217264163        5.3951383943
  O        18.5728386791        2.7045192065        5.7357951762
  C        16.9201933013        3.0803096940        3.2368212946
  H        16.6639022054        2.6536965815        2.3034251516
  H        16.5979861391        2.6405832423        4.1879865381
  C        16.1615667725        4.4905875850        3.1587367720
  H        16.8277181414        5.3878045654        3.5313842668
  C        15.9007978057        4.6356041882        1.5491353208
  O        16.3891558619        5.8195991535        1.3742652836
  O        15.3838195128        3.9572529226        0.6362016210
  C        14.8505431483        4.6098248460        4.0448262648
  H        15.1824675025        4.5729498864        5.1581309421
  H        14.4567394508        5.7069956145        4.0036121418
  C        14.3243387368        1.6549105106        3.7007894751
  O        14.4246463225        1.4658260929        2.5008368685
  O        14.4440226431        1.6147988626        4.9673546017
  C        13.8600859067        3.5840548980        3.6133790097
  H        13.9446465209        3.6978078719        2.5165583350
  C        12.3785702245        3.5071664868        3.9013454363
  H        11.9799341954        2.7367998258        3.2308597300
  H        11.9853002695        3.3142979593        4.8886504933
  C        11.6565727257        4.6394946141        3.3716337793
  H        11.7880541064        4.6539654021        2.2615180263
  C        11.9116126842        5.9042953704        4.0426354014
  O        12.4608610509        5.7299829666        5.2871480956
  O        11.5750880425        6.9987346419        3.5435974714
  C        10.1117339919        4.6470057858        3.5752989103
  H         9.8182318184        4.5233941950        4.6282069519
  H         9.8038741981        5.6845607881        3.3287633729
  C         9.4847384390        3.6414105713        2.6501125058
  H         9.8816344349        2.6431034933        2.9460365219
  C         9.9815660600        3.7637682589        1.1783647855
  O         9.7422973721        2.7090196511        0.4830157875
  O        10.5316395839        4.7880100259        0.7738054494
  C         7.9723911817        3.5865671282        2.7324407590
  H         7.7557342203        4.4475479435        2.0629584924
  H         7.4916299930        2.7366985259        2.1319582338
  C         7.2856518305        3.9229788826        4.1104875739
  H         7.7063566182        3.4117383880        5.0020191552
  C         7.3148212175        5.4955630104        4.1752828743
  O         6.9888555982        5.8743019614        3.0248093209
  O         7.7009110021        5.8274930665        5.3335744135
  C         5.7149435374        3.6710071619        4.1124328969
  H         5.3192097892        4.1881866096        3.2192318249
  H         5.2659654644        4.4169916430        4.8028543502
  C         5.2639249783        2.2771014569        4.3815064613
  H         5.9991146236        1.5947927556        3.9154043431
  C         5.4286115486        1.6489589380        5.8365456645
  O         5.9314606610        2.6439328561        6.5324317229
  O         5.1692834382        0.4125613065        6.0247634605
  C         3.9610099198        1.6575317725        3.8044640332
  H         4.0187423879        1.6004006821        2.6964102946
  H         3.7122816767        0.4810948171        4.0962578123
  C         2.7695490805        2.7551197797        4.1674843073
  H         3.2429364980        3.7101533362        3.9150302480
  C         1.5300134710        2.7859852147        3.1186205876
  O         1.9985176471        3.3633634550        2.0127084204
  O         0.3799502662        2.6411509389        3.5590235664
  C         2.2800728805        2.7625291124        5.6138741139
  H         2.6118080538        1.7685002383        6.1876977674
  H         2.3523387196        3.6546306405        6.2048843942
  H         1.1976499641        2.6140420105        5.6187371649
 Cu        19.9061891469        4.1518159179        6.9906252199
 Pb        13.3673232254        4.0318625579        6.3975363454
  O        20.8131956446        6.9292087489       10.4787819384
  H        20.7690654246        5.8880545894       10.5060250568
  H        20.9835324834        6.9971590554       11.4815967837
  O        18.5626144624        4.6143040868        9.1792626210
  H        19.4978909809        4.5452477846        9.1229178363
  H        18.2670321091        5.5702245781        9.4231563932
  O        15.0073785411        1.5612908025        7.6693639610
  H        14.8253266967        1.6081602369        8.6337405777
  H        14.8998577156        0.4641884992        7.5028687104
  O        12.2136043618        5.6892376890        8.3701510053
  H        12.2103303664        5.6952986203        9.3150153598
  H        12.0839250072        6.8712467540        8.1381910878
  O        19.4487518477        5.9120720436        7.0229545468
  H        19.6844698104        6.1204027614        7.9821579352
  H        19.8726716069        6.8631810831        6.5918121120
  O        21.1646389778        2.6730783450        6.6973701206
  H        22.1848722792        2.7382588455        6.7142047068
  H        20.9078139941        1.7112101330        6.4523410799
  O        17.9886198842        0.3842109294        4.8415334089
  H        18.1322181895       -0.7297887025        4.6942559642
  H        17.5119497850        0.4047003915        5.7303523560
  O        14.7885670026        5.8379516823        7.6350471954
  H        15.5928886950        5.7796271949        7.0453976158
  H        14.6354736964        6.9105791029        7.6507040322
  O        11.0827380457        1.5860960127        5.3112557561
  H        11.2290744813        0.4573333014        5.1657199010
  H        10.1620122942        1.5960816243        4.9338518598
  O        24.1580652323        4.6109892543        9.1491245413
  H        23.8920522822        4.4040544292        8.2267703035
  H        23.8164405091        5.4993703613        9.1631364472
  O         9.4240957193        4.5636466550        6.9228955057
  H         8.7882790287        4.3560219919        7.5680073633
  H         8.5841038985        4.9264876146        6.4332118491
  O        11.6923911259        8.1533841250        6.6392039633
  H        12.3622804846        8.9772503001        6.7211752061
  H        11.8260495472        7.1210700142        6.3029887352
  O        16.4969567384        5.8755098225        5.7737990165
  H        17.5094564300        5.8130139499        5.6627688723
  H        16.3450744988        6.8974981126        5.7465076987
  O        12.6437323222       -0.8912456447        7.7223588188
  H        11.6532834995       -0.8271445839        7.7614942622
  H        12.8286187604       -0.8857827261        8.6852478636
  O        19.3293518953        2.6911129274        9.1443278734
  H        19.5451892614        1.6908412222        8.8752122289
  H        20.3082651009        2.7857260941        9.2015246826
  O        20.3798054771        8.1410052717        5.4225602108
  H        19.9491280192        8.1118685539        4.5186825637
  H        20.8513371436        9.0215057157        5.3708950201
  O        14.2755269338        7.0284644038        3.1688458525
  H        15.1301313885        6.9796410443        2.5919283803
  H        14.3635533120        7.9977864305        3.4750906100
  O        11.5792438363        1.6194474549        8.8798164284
  H        11.4358468182        1.5874182983        9.8597747246
  H        10.6999278016        1.5804969729        8.5097778585
  O        14.2505011483        2.7566267597       10.6623005272
  H        13.9840037260        1.7536505407       10.5651467330
  H        15.2064287306        2.6259554911       10.8157051223
  O        16.2441170725        3.7535222383        9.1749637831
  H        17.1817926095        4.1066824566        9.2515464056
  H        15.6919143092        4.5813586863        8.8816124014
  O        14.2897988237        5.9046210461       10.6247388820
  H        13.8962607771        4.9586720779       10.4425257633
  H        14.7388912568        5.8153543144       11.4906552589
  O        21.4747419327        4.0605374984        9.6990516098
  H        21.6522994034        4.0878437386        8.7347341199
  H        22.2090432999        4.6393438927       10.0003395962
     166
 i =      170, time =       51.000, E =     -1043.9577788635
  C        27.7500653565        5.7807493276        6.3322449612
  O        27.9539060226        6.9968194537        6.7612036689
  O        28.5558751630        5.1391000253        5.6180026622
  C        26.4587445078        5.0246900727        6.5941778442
  H        26.4123368309        3.9199606594        6.2194726758
  H        26.1538338841        4.9052230504        7.6451565179
  C        25.3120470408        5.8814038694        5.8712688604
  H        24.3536368139        5.7524849773        6.2792441873
  H        25.5591971758        7.0044287233        6.1224026731
  C        25.3623518325        5.8352119361        4.3413957506
  H        26.4475776248        5.6875041512        4.0518764023
  C        25.1090477365        6.8995401269        3.3292173112
  O        24.7284399713        8.0889179378        3.3722999294
  O        25.3569354679        5.9552158872        2.0503431203
  C        24.3938697540        4.6504588855        3.8842437319
  H        24.4499561710        4.6898023022        2.8421976335
  H        24.7284337222        3.6697024755        4.0894478952
  C        22.9265705293        4.6964082515        4.3435114625
  H        22.6574288604        5.8209131499        4.1129554994
  C        22.7804911158        4.4759314118        5.7836054532
  O        21.9953753025        4.8374904349        6.6714324040
  O        23.5727795900        3.5958024631        6.2685012104
  C        21.8769808037        3.7172566388        3.4076454022
  H        22.4081760742        3.8002704311        2.5152338256
  H        21.8108758328        2.6959558444        3.8028224330
  C        20.5881860377        4.6354526712        3.2329771719
  H        20.4408733914        4.8160701754        4.2819959865
  C        20.8721912204        5.9333362643        2.3753739249
  O        21.3970497166        5.7945846113        1.2121279750
  O        20.3189393623        7.0049179452        2.7238093692
  C        19.0295800766        4.6175839069        2.7279189756
  H        18.8974654563        4.6268188730        1.6167851272
  H        18.5883667992        5.7044865128        3.1391726829
  C        18.4544184822        3.4566530610        3.3004554628
  H        19.0979075382        2.6886994827        2.8574934204
  C        18.5266970926        3.5076883641        4.7766611279
  O        18.2436942613        4.6224254880        5.3951694032
  O        18.5731413828        2.7079161624        5.7363295388
  C        16.9145839121        3.0796284501        3.2363259303
  H        16.6574663081        2.6597096781        2.3020270946
  H        16.5966749612        2.6505498193        4.1956671189
  C        16.1585066844        4.4922299436        3.1556793734
  H        16.8255519809        5.3945312533        3.5336245894
  C        15.8975106540        4.6329884365        1.5477201313
  O        16.3888358982        5.8181033907        1.3677329738
  O        15.3857593856        3.9553341634        0.6364273354
  C        14.8517406161        4.6106390674        4.0434793872
  H        15.1882870911        4.5752151443        5.1569051741
  H        14.4657882084        5.6991329201        4.0129192813
  C        14.3279800735        1.6507826782        3.6957022746
  O        14.4259489467        1.4690402034        2.5023987215
  O        14.4424235208        1.6164654361        4.9615142442
  C        13.8607756337        3.5853203230        3.6131618455
  H        13.9497115242        3.6907454237        2.5125942887
  C        12.3787834744        3.5093020028        3.9033603575
  H        11.9830144365        2.7421196677        3.2271718569
  H        11.9777188358        3.3134750749        4.8861375726
  C        11.6580031529        4.6373850227        3.3724240890
  H        11.7857015152        4.6463883717        2.2632211776
  C        11.9120124994        5.9052316834        4.0422374211
  O        12.4621196280        5.7276779997        5.2841081479
  O        11.5765303369        6.9997899191        3.5411906170
  C        10.1117782484        4.6491390285        3.5777508500
  H         9.8128710700        4.5228795228        4.6301195648
  H         9.8082596598        5.6916992482        3.3318039907
  C         9.4833422093        3.6445908977        2.6501703495
  H         9.8802052130        2.6527554270        2.9400354744
  C         9.9802330354        3.7638136519        1.1768483574
  O         9.7398769794        2.7101911141        0.4800753490
  O        10.5339289553        4.7883180989        0.7749530849
  C         7.9705541160        3.5876372539        2.7285872209
  H         7.7466649900        4.4423748281        2.0556313980
  H         7.4887051548        2.7262739608        2.1355269020
  C         7.2848090910        3.9243458782        4.1116448254
  H         7.7079645697        3.4056996218        4.9883796799
  C         7.3141622274        5.4984275947        4.1733917737
  O         6.9891827881        5.8727214960        3.0239409353
  O         7.7006885049        5.8271986596        5.3347281787
  C         5.7149895579        3.6698358557        4.1157281715
  H         5.3197437778        4.1892042380        3.2221586593
  H         5.2659224501        4.4221754312        4.8100070399
  C         5.2627994241        2.2777532595        4.3819139822
  H         5.9948861902        1.5887540864        3.9106272409
  C         5.4287175321        1.6509451232        5.8373383028
  O         5.9299051004        2.6464398657        6.5336929031
  O         5.1717601432        0.4119755266        6.0244340546
  C         3.9602739764        1.6566359565        3.8059901084
  H         4.0138815777        1.5963479915        2.6921277350
  H         3.7200092463        0.4756431884        4.0994540402
  C         2.7686561803        2.7578039332        4.1648201150
  H         3.2536669360        3.7139901982        3.8992852909
  C         1.5284489244        2.7878876313        3.1166799213
  O         1.9971200133        3.3607938617        2.0123643657
  O         0.3805939488        2.6433018799        3.5560023277
  C         2.2797693944        2.7620845346        5.6086893611
  H         2.6207241825        1.7684031352        6.1839095786
  H         2.3492666896        3.6497378028        6.2128673260
  H         1.1933089134        2.6167798672        5.6179438016
 Cu        19.9062227093        4.1494661314        6.9904649315
 Pb        13.3676471977        4.0324251904        6.3978377303
  O        20.8107229383        6.9299377592       10.4768771752
  H        20.7695298868        5.8970137615       10.5205717657
  H        20.9906584735        6.9995123130       11.4763425045
  O        18.5606312051        4.6150173480        9.1849639368
  H        19.4924854915        4.5481233799        9.1263646243
  H        18.2605679882        5.5622686221        9.4263043938
  O        15.0068231237        1.5552565926        7.6695129730
  H        14.8266558770        1.6197435153        8.6442982349
  H        14.9137420841        0.4556188852        7.5088813792
  O        12.2152479841        5.6902712214        8.3712533942
  H        12.1983458698        5.6986976560        9.3163631242
  H        12.0915418549        6.8739099667        8.1276353632
  O        19.4444666026        5.9129533555        7.0203111217
  H        19.6784083652        6.1010048847        7.9859883964
  H        19.8745862613        6.8606057479        6.6075786060
  O        21.1654007682        2.6752839991        6.6957831084
  H        22.1804820567        2.7294512232        6.7183741885
  H        20.9053948451        1.7149033376        6.4368711506
  O        17.9836841671        0.3871504819        4.8381547855
  H        18.1338514618       -0.7345697473        4.6846610928
  H        17.5163812836        0.4112636608        5.7360450178
  O        14.7886577588        5.8366124953        7.6344434728
  H        15.5940622398        5.7844552439        7.0433225202
  H        14.6358125028        6.9046197132        7.6486767582
  O        11.0794270777        1.5816097615        5.3152899089
  H        11.2194661343        0.4511286122        5.1735612100
  H        10.1583228006        1.5978636039        4.9298356436
  O        24.1585430994        4.6063512838        9.1487978724
  H        23.8892683973        4.4002213771        8.2265364420
  H        23.8246200925        5.4938666176        9.1619745363
  O         9.4219000235        4.5650290075        6.9262964722
  H         8.7971522784        4.3722449773        7.5691535341
  H         8.5826621947        4.9362894287        6.4303018204
  O        11.6914253221        8.1548175070        6.6428364755
  H        12.3659142503        8.9812579715        6.7224478404
  H        11.8252821196        7.1263459501        6.3237634676
  O        16.4987768838        5.8801872085        5.7757143535
  H        17.5107585704        5.8134266373        5.6610142969
  H        16.3497238192        6.9048579628        5.7384292217
  O        12.6467895539       -0.8886878975        7.7239863756
  H        11.6634015732       -0.8294148013        7.7737874361
  H        12.8368827255       -0.8831900886        8.6840880786
  O        19.3300654255        2.6906282958        9.1449867103
  H        19.5463326333        1.6875344050        8.8706444518
  H        20.3087996100        2.7999010697        9.1961121417
  O        20.3775263069        8.1405303760        5.4242623889
  H        19.9528711451        8.1078319144        4.5213098616
  H        20.8513348780        9.0231045820        5.3659331428
  O        14.2794808131        7.0264591330        3.1653223530
  H        15.1378826366        6.9845339201        2.5960220621
  H        14.3565951251        7.9952990134        3.4721465237
  O        11.5740511422        1.6216610507        8.8782337571
  H        11.4284632320        1.5890424235        9.8591998084
  H        10.6959702254        1.5765779161        8.5027599525
  O        14.2508567691        2.7564465091       10.6686022205
  H        13.9853919650        1.7510444064       10.5735755047
  H        15.2023401014        2.6218966217       10.8190808598
  O        16.2440327060        3.7507982675        9.1739719915
  H        17.1808053316        4.0938942244        9.2615844321
  H        15.6911455482        4.5835315473        8.8810961015
  O        14.2890167777        5.8995840249       10.6264195150
  H        13.8917189477        4.9473618829       10.4464799736
  H        14.7493346354        5.8144805037       11.4886097691
  O        21.4769353356        4.0625962691        9.7012595808
  H        21.6432328651        4.0926989444        8.7301343863
  H        22.2001349091        4.6493029869        9.9881363617
     166
 i =      171, time =       51.300, E =     -1043.9628257594
  C        27.7505120478        5.7778809061        6.3309535635
  O        27.9503649936        6.9967488040        6.7580274009
  O        28.5602410359        5.1368802928        5.6216258711
  C        26.4597062139        5.0227050152        6.5922329223
  H        26.4128776337        3.9286835724        6.2130546803
  H        26.1603734015        4.9041904140        7.6469822941
  C        25.3133671635        5.8794929511        5.8693421335
  H        24.3579949399        5.7567426347        6.2884376505
  H        25.5638969410        7.0049256973        6.1181871803
  C        25.3613934382        5.8344335942        4.3437614531
  H        26.4379742521        5.6779153629        4.0586038133
  C        25.1093656268        6.8956144939        3.3278217220
  O        24.7309822981        8.0903244375        3.3676247943
  O        25.3567448310        5.9588110143        2.0543583996
  C        24.3971048978        4.6491650145        3.8844960798
  H        24.4573739875        4.6853097891        2.8337896319
  H        24.7352354327        3.6687598477        4.0897828180
  C        22.9276206887        4.6950747249        4.3396444625
  H        22.6568147333        5.8161132040        4.1125669592
  C        22.7827163253        4.4727643815        5.7883220712
  O        21.9967964916        4.8371389384        6.6709864986
  O        23.5775194613        3.5975054131        6.2688554445
  C        21.8788444569        3.7155193199        3.4051235328
  H        22.4013273284        3.7952746851        2.5193881508
  H        21.8095271717        2.7030889865        3.8125434110
  C        20.5891902675        4.6322002265        3.2339281327
  H        20.4457515676        4.8053240807        4.2860007096
  C        20.8732236925        5.9346337161        2.3780845090
  O        21.3977762444        5.7954270351        1.2145077909
  O        20.3174756179        7.0036048299        2.7217845315
  C        19.0314065763        4.6189898821        2.7282757728
  H        18.9006200911        4.6312466987        1.6161211534
  H        18.5834209107        5.7071455902        3.1454670440
  C        18.4503022408        3.4585751612        3.2976167488
  H        19.0955135828        2.6879201185        2.8467894634
  C        18.5248692575        3.5130872300        4.7773224800
  O        18.2440228835        4.6227642717        5.3946301165
  O        18.5740692835        2.7105233824        5.7364623680
  C        16.9086431598        3.0785498250        3.2367991281
  H        16.6499181742        2.6677948174        2.3000800144
  H        16.5948671877        2.6619047191        4.2004967258
  C        16.1555146718        4.4938618309        3.1536531368
  H        16.8219148758        5.3995217807        3.5352949312
  C        15.8933944063        4.6312268253        1.5469344289
  O        16.3883910437        5.8166609325        1.3608925029
  O        15.3873917390        3.9533320462        0.6365085205
  C        14.8527800271        4.6113978123        4.0425199534
  H        15.1920869365        4.5775284526        5.1541176806
  H        14.4736451469        5.6911359325        4.0215820536
  C        14.3314811862        1.6469508126        3.6905215605
  O        14.4277515972        1.4727150364        2.5039564693
  O        14.4408435050        1.6177609886        4.9557440662
  C        13.8608730069        3.5867718479        3.6131990815
  H        13.9538586662        3.6814307469        2.5104271849
  C        12.3785360447        3.5106841308        3.9056304760
  H        11.9857172711        2.7458925241        3.2261389524
  H        11.9715556030        3.3112112934        4.8841588369
  C        11.6596478557        4.6346123763        3.3737731566
  H        11.7836615460        4.6386846267        2.2636878793
  C        11.9124354666        5.9055973086        4.0425486869
  O        12.4640140252        5.7250406648        5.2809201573
  O        11.5776324244        7.0010707162        3.5391302476
  C        10.1123792343        4.6505882927        3.5805745274
  H         9.8090686743        4.5218190509        4.6318511212
  H         9.8086315711        5.6995405686        3.3366619454
  C         9.4821767711        3.6480996424        2.6499243504
  H         9.8791726824        2.6622187543        2.9315469754
  C         9.9786534839        3.7631727787        1.1754839272
  O         9.7374009443        2.7111458234        0.4769472925
  O        10.5369644101        4.7884994228        0.7756683706
  C         7.9689305607        3.5889725580        2.7245346737
  H         7.7362867892        4.4356162469        2.0520836627
  H         7.4853160890        2.7201824557        2.1419084977
  C         7.2837590952        3.9253567223        4.1132437759
  H         7.7096433540        3.4012634952        4.9737413321
  C         7.3131195564        5.5009359246        4.1714649861
  O         6.9893465712        5.8707699060        3.0235522957
  O         7.7003109856        5.8269301333        5.3357616537
  C         5.7150734343        3.6695754461        4.1191454969
  H         5.3194160692        4.1881806649        3.2270719083
  H         5.2666056257        4.4282923523        4.8187321954
  C         5.2624987464        2.2776746745        4.3830295930
  H         5.9888135959        1.5816723231        3.9047920734
  C         5.4293972748        1.6519748767        5.8381452618
  O         5.9280459257        2.6484786114        6.5349991731
  O         5.1744144751        0.4116063274        6.0248149680
  C         3.9589477867        1.6553062522        3.8069094884
  H         4.0077216013        1.5912062185        2.6884102689
  H         3.7278891305        0.4720231744        4.1008228701
  C         2.7678116693        2.7601907398        4.1633611100
  H         3.2633257155        3.7177722383        3.8831922774
  C         1.5262832468        2.7907588948        3.1146844070
  O         1.9960334847        3.3586629121        2.0122671900
  O         0.3814953872        2.6455334379        3.5538051068
  C         2.2800531709        2.7622945030        5.6045957937
  H         2.6282420830        1.7674814731        6.1771517283
  H         2.3485582523        3.6427404356        6.2222614490
  H         1.1903476773        2.6207916873        5.6154533748
 Cu        19.9064528225        4.1468489768        6.9903261788
 Pb        13.3679937668        4.0329178244        6.3980869635
  O        20.8082985723        6.9314376918       10.4749180005
  H        20.7697796704        5.9076000028       10.5337081870
  H        20.9990259245        7.0024194719       11.4718242359
  O        18.5581519744        4.6154961978        9.1906749023
  H        19.4903886437        4.5509747861        9.1304775338
  H        18.2530571899        5.5522615744        9.4311408015
  O        15.0059997963        1.5490233198        7.6688916943
  H        14.8307357049        1.6305814408        8.6554711788
  H        14.9254898556        0.4497462994        7.5169271274
  O        12.2172130511        5.6908580737        8.3723848688
  H        12.1858637264        5.7026940988        9.3181582805
  H        12.0971019877        6.8763021980        8.1179883260
  O        19.4403132817        5.9135398927        7.0177907133
  H        19.6712519334        6.0785697049        7.9900739952
  H        19.8733732238        6.8580677203        6.6218148731
  O        21.1665333518        2.6768913959        6.6942509988
  H        22.1737606441        2.7202117210        6.7213378498
  H        20.9038079654        1.7166038360        6.4238177905
  O        17.9785237490        0.3902372802        4.8342521797
  H        18.1346967591       -0.7370864230        4.6754131186
  H        17.5229143962        0.4186471138        5.7413369804
  O        14.7890376697        5.8351008340        7.6338328453
  H        15.5959418210        5.7864855013        7.0397868897
  H        14.6359423737        6.8962648353        7.6443589795
  O        11.0760894443        1.5763890887        5.3195842607
  H        11.2131667126        0.4477033053        5.1788757411
  H        10.1562204074        1.6015274056        4.9259574560
  O        24.1589412470        4.6010910189        9.1493593495
  H        23.8875355029        4.3950861618        8.2291855192
  H        23.8322781928        5.4910674951        9.1622386961
  O         9.4199470898        4.5670030966        6.9293081631
  H         8.8051595257        4.3868841854        7.5757357489
  H         8.5844325808        4.9463876142        6.4268833189
  O        11.6907804735        8.1556291496        6.6459442485
  H        12.3675618526        8.9839762312        6.7229686349
  H        11.8240577123        7.1349043288        6.3453247968
  O        16.5008907252        5.8843215942        5.7778840140
  H        17.5121144244        5.8127927104        5.6569288983
  H        16.3521060262        6.9109270265        5.7304656625
  O        12.6497145281       -0.8858010542        7.7255651113
  H        11.6707343954       -0.8325779274        7.7868604711
  H        12.8443974266       -0.8785786519        8.6846121795
  O        19.3313981164        2.6901630329        9.1461012031
  H        19.5475861213        1.6852465060        8.8671943760
  H        20.3097345200        2.8140031188        9.1926963597
  O        20.3757709681        8.1399725470        5.4259263911
  H        19.9564946619        8.1054287660        4.5245759497
  H        20.8519954554        9.0261713205        5.3630929748
  O        14.2841403617        7.0238736305        3.1616254823
  H        15.1447077094        6.9900263275        2.6005042009
  H        14.3510632131        7.9926030213        3.4698162588
  O        11.5688624636        1.6235781488        8.8767363915
  H        11.4208126525        1.5914144050        9.8574637156
  H        10.6930625396        1.5736110318        8.4949829698
  O        14.2519261309        2.7558640071       10.6751325331
  H        13.9866204979        1.7474465724       10.5820237028
  H        15.1986432084        2.6220903726       10.8223999753
  O        16.2444104013        3.7478636209        9.1734288546
  H        17.1815277154        4.0833919450        9.2700405013
  H        15.6914645732        4.5811694598        8.8851879517
  O        14.2879306024        5.8943660702       10.6283762184
  H        13.8861771289        4.9367922957       10.4523626206
  H        14.7583772820        5.8117704451       11.4890824868
  O        21.4792620952        4.0649450403        9.7037094756
  H        21.6330941199        4.0989468589        8.7265614971
  H        22.1922219090        4.6592661874        9.9778295624
     166
 i =      172, time =       51.600, E =     -1043.9691136734
  C        27.7500361861        5.7756909827        6.3291517205
  O        27.9468673542        6.9968172586        6.7549995178
  O        28.5646211476        5.1351108399        5.6245333823
  C        26.4607931112        5.0205134735        6.5903635140
  H        26.4114330665        3.9344203868        6.2047090907
  H        26.1667590045        4.9046497852        7.6468893245
  C        25.3141890142        5.8780507023        5.8683046193
  H        24.3628550718        5.7606630400        6.2999207429
  H        25.5692234121        7.0022182461        6.1137645347
  C        25.3606120787        5.8331937992        4.3461033492
  H        26.4260692741        5.6666579587        4.0654741543
  C        25.1090057208        6.8916555030        3.3263837710
  O        24.7333996307        8.0915598879        3.3630243526
  O        25.3568466808        5.9621056566        2.0582405865
  C        24.3999475039        4.6474871191        3.8860614139
  H        24.4632492845        4.6806397919        2.8241102696
  H        24.7447227736        3.6677818379        4.0910684644
  C        22.9290652072        4.6938071767        4.3355396193
  H        22.6563930034        5.8091344472        4.1109951560
  C        22.7850160142        4.4691672616        5.7925538617
  O        21.9980607599        4.8361899185        6.6711282809
  O        23.5822677894        3.5994468818        6.2689425015
  C        21.8802365766        3.7138752257        3.4029095859
  H        22.3983679027        3.7881905608        2.5219428160
  H        21.8099360953        2.7107991454        3.8216397045
  C        20.5903120194        4.6291524494        3.2344953128
  H        20.4521710432        4.7955768272        4.2888661478
  C        20.8749171328        5.9353377396        2.3810947659
  O        21.3987220618        5.7956497148        1.2162557109
  O        20.3158645259        7.0025207339        2.7198120155
  C        19.0337471469        4.6204334222        2.7290557005
  H        18.9017880828        4.6373467520        1.6153618807
  H        18.5808717602        5.7086246725        3.1516313378
  C        18.4469292407        3.4603165017        3.2951962966
  H        19.0952654682        2.6887834384        2.8394124752
  C        18.5223697943        3.5188645670        4.7780040446
  O        18.2441601384        4.6233802402        5.3937365722
  O        18.5754662047        2.7124695783        5.7365656191
  C        16.9034105944        3.0771219383        3.2370762384
  H        16.6458487601        2.6735084740        2.2993964778
  H        16.5911684030        2.6738029213        4.2028670324
  C        16.1529144550        4.4957004830        3.1514813482
  H        16.8148766154        5.4028381630        3.5322250451
  C        15.8894911538        4.6300217346        1.5464155744
  O        16.3881099789        5.8150161944        1.3534130958
  O        15.3894678501        3.9514092324        0.6363866906
  C        14.8540038907        4.6112107650        4.0409446429
  H        15.1953097071        4.5788560098        5.1518340796
  H        14.4825181592        5.6835244916        4.0313485746
  C        14.3341818906        1.6433536078        3.6853108484
  O        14.4289433852        1.4778970015        2.5048668670
  O        14.4390141599        1.6182875199        4.9505306098
  C        13.8609601084        3.5877572348        3.6135478181
  H        13.9579659762        3.6718730554        2.5059505802
  C        12.3784410379        3.5122575530        3.9080201903
  H        11.9912551182        2.7483095099        3.2246855082
  H        11.9676796374        3.3090880214        4.8838631192
  C        11.6605914261        4.6321415692        3.3742902678
  H        11.7809157416        4.6303447016        2.2638995927
  C        11.9128345282        5.9061725340        4.0426849522
  O        12.4656836553        5.7224001288        5.2779592875
  O        11.5785812527        7.0024740261        3.5369372528
  C        10.1134402721        4.6519737700        3.5824868094
  H         9.8051666768        4.5230335555        4.6348201460
  H         9.8112820676        5.7068625582        3.3404272009
  C         9.4815623994        3.6516837205        2.6492751516
  H         9.8767550364        2.6726288484        2.9261465012
  C         9.9768753771        3.7621757091        1.1745848669
  O         9.7345777740        2.7121044566        0.4734535283
  O        10.5396860638        4.7880729527        0.7763504986
  C         7.9672134802        3.5907520653        2.7213039498
  H         7.7283210890        4.4295354466        2.0470547667
  H         7.4827529673        2.7129379425        2.1489818145
  C         7.2819115231        3.9258385549        4.1142453147
  H         7.7120881715        3.3992752458        4.9569604819
  C         7.3125555972        5.5033921473        4.1697147629
  O         6.9893813619        5.8688044332        3.0230615956
  O         7.6995518712        5.8264091570        5.3362680740
  C         5.7154481517        3.6695042758        4.1227997788
  H         5.3195908727        4.1881892753        3.2311487330
  H         5.2676455727        4.4361074406        4.8287293904
  C         5.2621150489        2.2767792417        4.3835491580
  H         5.9837901189        1.5757884032        3.8991479223
  C         5.4306485613        1.6534092609        5.8391546674
  O         5.9263604750        2.6502307616        6.5368661165
  O         5.1765937297        0.4112110815        6.0249390000
  C         3.9579939157        1.6535029155        3.8075003797
  H         4.0017531879        1.5878683870        2.6846564220
  H         3.7356663888        0.4679596765        4.1006710776
  C         2.7674039141        2.7624559946        4.1609561301
  H         3.2721828954        3.7195078367        3.8687125699
  C         1.5246575780        2.7937448037        3.1130612511
  O         1.9945886543        3.3567067378        2.0115814470
  O         0.3822582221        2.6485251107        3.5516564149
  C         2.2807947520        2.7625541555        5.6011658792
  H         2.6363344183        1.7673110829        6.1703068724
  H         2.3465211240        3.6373679304        6.2297203822
  H         1.1857150433        2.6262915076        5.6152571472
 Cu        19.9067163831        4.1443299986        6.9900925999
 Pb        13.3683615471        4.0333539855        6.3982724635
  O        20.8062624188        6.9321828580       10.4735101134
  H        20.7704847024        5.9188014923       10.5460045418
  H        21.0094349541        7.0068719739       11.4624575873
  O        18.5553063348        4.6158080932        9.1966379755
  H        19.4888822655        4.5572555818        9.1330385425
  H        18.2495843082        5.5426183635        9.4363208936
  O        15.0059587883        1.5431125236        7.6684041331
  H        14.8337517174        1.6397390512        8.6632202064
  H        14.9387392369        0.4446134400        7.5248778726
  O        12.2189542310        5.6919126730        8.3728444184
  H        12.1728439062        5.7084407636        9.3233152203
  H        12.1064703167        6.8783668151        8.1066432833
  O        19.4368403732        5.9139625288        7.0153916911
  H        19.6620963216        6.0550227584        7.9938023456
  H        19.8738044063        6.8579985870        6.6381518193
  O        21.1670458402        2.6786020952        6.6924417707
  H        22.1679960530        2.7117736504        6.7240911445
  H        20.9028004840        1.7177954907        6.4097522766
  O        17.9733310879        0.3934059842        4.8305872139
  H        18.1351200403       -0.7377352512        4.6680952408
  H        17.5288295104        0.4246049947        5.7460757273
  O        14.7891687045        5.8339842695        7.6328205910
  H        15.5981570759        5.7872262744        7.0336543099
  H        14.6362113484        6.8885416936        7.6396181570
  O        11.0722611275        1.5717256954        5.3232343053
  H        11.2072126227        0.4433480154        5.1862257231
  H        10.1558499701        1.6039239342        4.9235336846
  O        24.1600964269        4.5954249690        9.1493676285
  H        23.8908233557        4.3886076779        8.2318438316
  H        23.8408117751        5.4896803979        9.1616604950
  O         9.4176570677        4.5693566449        6.9321408566
  H         8.8120842248        4.3999647351        7.5847045354
  H         8.5881814923        4.9549458373        6.4223859507
  O        11.6899914143        8.1566884588        6.6490214337
  H        12.3660487369        8.9855777767        6.7235380065
  H        11.8214492309        7.1402250229        6.3639570026
  O        16.5027743029        5.8889217464        5.7805657098
  H        17.5115756619        5.8116156793        5.6526196900
  H        16.3524327979        6.9180664712        5.7257043413
  O        12.6530629233       -0.8826679362        7.7269890417
  H        11.6791103109       -0.8351040405        7.7977365791
  H        12.8535272406       -0.8758091924        8.6862124663
  O        19.3320301591        2.6901713944        9.1469624360
  H        19.5487985890        1.6837223287        8.8648871339
  H        20.3112579413        2.8262360075        9.1896804228
  O        20.3747459392        8.1394642440        5.4276237203
  H        19.9585651941        8.1077276138        4.5267399356
  H        20.8505175423        9.0277438349        5.3587431498
  O        14.2882265893        7.0210745783        3.1582606940
  H        15.1487220710        6.9921070027        2.6051452790
  H        14.3499197016        7.9915575523        3.4651136099
  O        11.5639733620        1.6248131770        8.8755589858
  H        11.4117395416        1.5935217463        9.8556488232
  H        10.6890105538        1.5696520450        8.4846855098
  O        14.2522083602        2.7554714218       10.6814009410
  H        13.9890067377        1.7451291713       10.5883576426
  H        15.1947183150        2.6232810749       10.8244529631
  O        16.2446502207        3.7448153748        9.1730614400
  H        17.1820298199        4.0727353664        9.2778516277
  H        15.6898289753        4.5762802110        8.8881365219
  O        14.2872116747        5.8895345644       10.6304328577
  H        13.8823580051        4.9287630570       10.4612554961
  H        14.7643657878        5.8118979098       11.4905994276
  O        21.4810913241        4.0667922868        9.7068473576
  H        21.6249482057        4.1028142734        8.7211764438
  H        22.1846794629        4.6674708969        9.9680673268
     166
 i =      173, time =       51.900, E =     -1043.9751155172
  C        27.7500807199        5.7733826174        6.3275109159
  O        27.9439201295        6.9974170959        6.7520437227
  O        28.5692114474        5.1329961956        5.6266470240
  C        26.4623316263        5.0184370291        6.5881775536
  H        26.4123568343        3.9422056875        6.1957199601
  H        26.1742164504        4.9030499417        7.6471428190
  C        25.3146353273        5.8771081443        5.8680847844
  H        24.3676709345        5.7630374564        6.3105380776
  H        25.5771453375        7.0018915240        6.1089657414
  C        25.3594960864        5.8319353740        4.3492836108
  H        26.4163552244        5.6563068839        4.0707983424
  C        25.1085962815        6.8880644467        3.3244212072
  O        24.7355478929        8.0927690409        3.3587775906
  O        25.3572296684        5.9655389132        2.0620795808
  C        24.4029559895        4.6450464811        3.8868336460
  H        24.4665742921        4.6750683163        2.8139160298
  H        24.7561433662        3.6670928783        4.0919169529
  C        22.9307616283        4.6928428882        4.3326745426
  H        22.6568644070        5.8035002197        4.1064282425
  C        22.7869275371        4.4654110745        5.7966885501
  O        21.9988878147        4.8360129205        6.6712042225
  O        23.5874008369        3.6005296520        6.2691342424
  C        21.8816233565        3.7116100177        3.4005652181
  H        22.3967223283        3.7817451907        2.5227604273
  H        21.8101785915        2.7179430335        3.8315130130
  C        20.5911102952        4.6259270393        3.2352679387
  H        20.4571428793        4.7847751622        4.2917528054
  C        20.8762091712        5.9359805295        2.3837778583
  O        21.3994084085        5.7960785518        1.2178288429
  O        20.3139891278        7.0016876004        2.7178449817
  C        19.0358893889        4.6223196301        2.7296375059
  H        18.9068889065        4.6438407234        1.6156701961
  H        18.5793278997        5.7089338237        3.1555436153
  C        18.4431766930        3.4623758463        3.2923316439
  H        19.0957194071        2.6906657631        2.8323266738
  C        18.5193060331        3.5242579103        4.7783996009
  O        18.2442243788        4.6240892842        5.3928999752
  O        18.5763035654        2.7140890577        5.7367826098
  C        16.8982047202        3.0756428129        3.2375493674
  H        16.6414665240        2.6782557101        2.2986787905
  H        16.5880303038        2.6855348808        4.2065386416
  C        16.1499182486        4.4974879874        3.1490355957
  H        16.8064560850        5.4053809716        3.5257011498
  C        15.8857019139        4.6293909511        1.5457971107
  O        16.3878495545        5.8135938906        1.3467183656
  O        15.3917328762        3.9500436018        0.6365256637
  C        14.8545948049        4.6111480279        4.0394831741
  H        15.1982835332        4.5772227060        5.1489202325
  H        14.4911162449        5.6761822227        4.0401003225
  C        14.3366786207        1.6393564323        3.6802904902
  O        14.4306576600        1.4829953680        2.5057194061
  O        14.4374275518        1.6189656434        4.9454175318
  C        13.8611133990        3.5892022944        3.6137877789
  H        13.9604409424        3.6638635115        2.5007452617
  C        12.3783357234        3.5145407269        3.9099790528
  H        11.9961480107        2.7473866886        3.2231630505
  H        11.9619366576        3.3068221559        4.8838440828
  C        11.6621128551        4.6298065543        3.3741815524
  H        11.7769922740        4.6200307336        2.2654893337
  C        11.9131069913        5.9063568713        4.0418687568
  O        12.4675240873        5.7200754591        5.2749937327
  O        11.5791461563        7.0040752156        3.5342413788
  C        10.1144791943        4.6538462333        3.5843528698
  H         9.8006159112        4.5233637792        4.6367158378
  H         9.8156573896        5.7129418314        3.3431678209
  C         9.4809625548        3.6542807557        2.6479028380
  H         9.8775767033        2.6841461391        2.9201843576
  C         9.9752558999        3.7626609205        1.1735005883
  O         9.7320538271        2.7134065117        0.4704461605
  O        10.5421080088        4.7876007846        0.7770727455
  C         7.9657640278        3.5930868941        2.7176587683
  H         7.7182748755        4.4215382202        2.0412769185
  H         7.4810199264        2.7057876081        2.1548731548
  C         7.2794386802        3.9266187950        4.1144659639
  H         7.7108334890        3.3958340017        4.9435519522
  C         7.3118474752        5.5057206475        4.1679250149
  O         6.9891323976        5.8675009872        3.0223025175
  O         7.6990236519        5.8259836918        5.3372702640
  C         5.7150650771        3.6694819769        4.1262667928
  H         5.3194264778        4.1836582142        3.2336825026
  H         5.2677408778        4.4417870921        4.8391391344
  C         5.2621546298        2.2753308678        4.3838908732
  H         5.9781981046        1.5712294288        3.8913213450
  C         5.4306902883        1.6546069563        5.8402344768
  O         5.9246353385        2.6523939990        6.5386397070
  O         5.1792624841        0.4106662711        6.0249353870
  C         3.9573196978        1.6517697198        3.8070435525
  H         3.9960028987        1.5858371277        2.6792801585
  H         3.7434106005        0.4639912930        4.1009439773
  C         2.7675937752        2.7640589044        4.1590158015
  H         3.2804660454        3.7202049104        3.8566759762
  C         1.5223141661        2.7977590671        3.1108488922
  O         1.9929794229        3.3542430885        2.0108958221
  O         0.3832594716        2.6515702404        3.5489013008
  C         2.2814246247        2.7636704000        5.5980291773
  H         2.6440216081        1.7653245081        6.1628383038
  H         2.3458691301        3.6336581343        6.2372227376
  H         1.1810248053        2.6333178662        5.6125032756
 Cu        19.9071630276        4.1416648887        6.9901825221
 Pb        13.3686554986        4.0336733638        6.3986450657
  O        20.8040431104        6.9329626604       10.4719234528
  H        20.7718087682        5.9270582160       10.5577565659
  H        21.0189598010        7.0138706838       11.4532987917
  O        18.5524972230        4.6160941611        9.2029823157
  H        19.4875562407        4.5605440493        9.1340031278
  H        18.2469244883        5.5361853383        9.4394587972
  O        15.0052962801        1.5374027099        7.6682188571
  H        14.8371253446        1.6491786954        8.6709458526
  H        14.9502789770        0.4395562005        7.5305232433
  O        12.2199211373        5.6932181322        8.3730297054
  H        12.1615781592        5.7126562534        9.3307631683
  H        12.1142981870        6.8839963569        8.0972879681
  O        19.4337215990        5.9152594142        7.0130221508
  H        19.6530690177        6.0306625466        7.9975426507
  H        19.8729014614        6.8556562692        6.6557333653
  O        21.1680741899        2.6802172857        6.6902434449
  H        22.1633603636        2.7050874493        6.7267218183
  H        20.9023525156        1.7185331149        6.3944233916
  O        17.9688409298        0.3968271323        4.8269771585
  H        18.1336417629       -0.7376802213        4.6605341973
  H        17.5337212594        0.4297895708        5.7471315351
  O        14.7890707456        5.8334451782        7.6316743228
  H        15.6010178119        5.7864869352        7.0275868337
  H        14.6359854843        6.8819198398        7.6309651538
  O        11.0685788532        1.5679785226        5.3261168007
  H        11.2012705147        0.4408931172        5.1945922547
  H        10.1583256403        1.6065958225        4.9219106289
  O        24.1614769101        4.5901471996        9.1496626015
  H        23.8942171501        4.3810292661        8.2345768779
  H        23.8473489629        5.4916121027        9.1628150760
  O         9.4164908853        4.5715313033        6.9350180469
  H         8.8173992895        4.4128951453        7.5991958735
  H         8.5918399943        4.9647006971        6.4185552895
  O        11.6892215274        8.1572047728        6.6525633720
  H        12.3627618698        8.9862237536        6.7245502335
  H        11.8177679141        7.1452214904        6.3809157118
  O        16.5043317441        5.8933769810        5.7830042753
  H        17.5099191030        5.8062517185        5.6480950900
  H        16.3538270792        6.9227932382        5.7195009752
  O        12.6563979330       -0.8793160782        7.7284331370
  H        11.6873771296       -0.8378642187        7.8086086834
  H        12.8602328283       -0.8725708057        8.6884214310
  O        19.3329305263        2.6902012187        9.1474494359
  H        19.5476599937        1.6816557970        8.8628492731
  H        20.3113328252        2.8388200369        9.1854041503
  O        20.3744015797        8.1391268103        5.4296991421
  H        19.9622419054        8.1105599281        4.5264267559
  H        20.8467102917        9.0300259631        5.3530372328
  O        14.2924239115        7.0181637280        3.1551117299
  H        15.1537807840        6.9951435161        2.6099154728
  H        14.3505509904        7.9918543865        3.4599999654
  O        11.5594802704        1.6258851869        8.8743726613
  H        11.4018137703        1.5952485203        9.8540951476
  H        10.6821659972        1.5640970157        8.4725428576
  O        14.2523828556        2.7547579594       10.6874421660
  H        13.9914796166        1.7400055804       10.5933446475
  H        15.1902086014        2.6271212454       10.8271458334
  O        16.2447793658        3.7423440253        9.1722817096
  H        17.1815713083        4.0612327745        9.2841001220
  H        15.6885498797        4.5717618845        8.8906585799
  O        14.2866330820        5.8840782853       10.6329075264
  H        13.8819256796        4.9208285729       10.4714133917
  H        14.7692487743        5.8122189573       11.4907411189
  O        21.4826416831        4.0688564424        9.7095291376
  H        21.6159774857        4.1070898370        8.7165809327
  H        22.1758601998        4.6761193300        9.9547700278
     166
 i =      174, time =       52.200, E =     -1043.9840462177
  C        27.7499109891        5.7705958070        6.3266108007
  O        27.9404768574        6.9976675676        6.7493116017
  O        28.5742043176        5.1307997488        5.6281595310
  C        26.4637021424        5.0159545616        6.5870757013
  H        26.4157287013        3.9509663815        6.1874952279
  H        26.1801413315        4.9008715755        7.6466032238
  C        25.3150782902        5.8765331109        5.8677603212
  H        24.3724262851        5.7630713890        6.3214628286
  H        25.5828427363        6.9965131974        6.1067877175
  C        25.3591637348        5.8306072188        4.3523378248
  H        26.4072818912        5.6473815482        4.0753794019
  C        25.1069314159        6.8841240911        3.3219602344
  O        24.7378895429        8.0944636755        3.3542132445
  O        25.3574570846        5.9690713276        2.0657257980
  C        24.4062225883        4.6428404873        3.8880052220
  H        24.4695228762        4.6693665294        2.8056900368
  H        24.7673864144        3.6650816029        4.0958271447
  C        22.9323648249        4.6925306289        4.3299982103
  H        22.6566696818        5.7958821922        4.1017885042
  C        22.7887853047        4.4610529199        5.8008238875
  O        21.9993325856        4.8358633732        6.6715884878
  O        23.5923020698        3.6013735373        6.2703228084
  C        21.8827601870        3.7091600659        3.3988076440
  H        22.3957589428        3.7746676934        2.5213251509
  H        21.8077462235        2.7240263090        3.8420220469
  C        20.5909448774        4.6229428114        3.2358697807
  H        20.4619235010        4.7734009410        4.2964202646
  C        20.8780912109        5.9362798735        2.3865595068
  O        21.4002216035        5.7955729027        1.2197180260
  O        20.3125481447        7.0010364746        2.7157621411
  C        19.0373131236        4.6248360270        2.7302217546
  H        18.9105907526        4.6507458841        1.6147378608
  H        18.5777852848        5.7080442447        3.1603348485
  C        18.4400437435        3.4643210420        3.2899918372
  H        19.0949590967        2.6924329610        2.8262110057
  C        18.5158933089        3.5300467793        4.7789312387
  O        18.2439395790        4.6249852008        5.3917432703
  O        18.5775016348        2.7150147799        5.7367653840
  C        16.8927058519        3.0741709085        3.2380488420
  H        16.6370727674        2.6830234752        2.2979109693
  H        16.5841386143        2.6914350145        4.2084403211
  C        16.1475349082        4.4988493949        3.1470618734
  H        16.7988880649        5.4081348123        3.5179154835
  C        15.8825826585        4.6292500710        1.5458335037
  O        16.3882160972        5.8124820820        1.3403849878
  O        15.3943714917        3.9490087643        0.6368768426
  C        14.8557568086        4.6101013939        4.0390339478
  H        15.2010569723        4.5777058937        5.1448784637
  H        14.5011064175        5.6674224672        4.0490092510
  C        14.3390636897        1.6348054796        3.6759151837
  O        14.4323650694        1.4884093693        2.5073562671
  O        14.4355231500        1.6186995198        4.9400814069
  C        13.8614291955        3.5912896423        3.6133656880
  H        13.9640886816        3.6569230362        2.4950971526
  C        12.3785018890        3.5170829620        3.9119395500
  H        12.0013368711        2.7484713726        3.2230242059
  H        11.9559068022        3.3032209653        4.8850690604
  C        11.6638711426        4.6267592304        3.3744900808
  H        11.7719814586        4.6111223499        2.2661300450
  C        11.9133247599        5.9066311880        4.0412114642
  O        12.4692069870        5.7186523345        5.2722685635
  O        11.5793457297        7.0063972143        3.5315118778
  C        10.1154474443        4.6552950935        3.5859722634
  H         9.7975014702        4.5219468898        4.6355596570
  H         9.8185211567        5.7186704724        3.3463294838
  C         9.4812458918        3.6559935521        2.6457383133
  H         9.8799658249        2.6952820871        2.9171983143
  C         9.9730876134        3.7623396784        1.1716499137
  O         9.7295807021        2.7144431744        0.4669581926
  O        10.5448980831        4.7871034695        0.7771450888
  C         7.9640572680        3.5952267582        2.7136629770
  H         7.7098319806        4.4162951862        2.0351210086
  H         7.4789013719        2.7009329979        2.1603529361
  C         7.2771208918        3.9270232525        4.1142306518
  H         7.7101126538        3.3959116009        4.9306372960
  C         7.3115798712        5.5070441837        4.1664676948
  O         6.9880908768        5.8665684944        3.0217492157
  O         7.6987942162        5.8260628209        5.3386323078
  C         5.7152872094        3.6700097198        4.1284927857
  H         5.3180055636        4.1777891189        3.2367141979
  H         5.2681047139        4.4462914999        4.8476519990
  C         5.2622721689        2.2739547709        4.3840286033
  H         5.9733476511        1.5703286140        3.8821753251
  C         5.4309590742        1.6561068083        5.8408371726
  O         5.9223229568        2.6539589318        6.5396816334
  O         5.1815856381        0.4091698110        6.0251186906
  C         3.9561842982        1.6498273137        3.8070948608
  H         3.9911034696        1.5845812667        2.6734920820
  H         3.7521054922        0.4623824144        4.1019621256
  C         2.7675288556        2.7662270762        4.1559819189
  H         3.2854508342        3.7179682965        3.8439597746
  C         1.5204301033        2.8016251849        3.1085949124
  O         1.9913817534        3.3520247139        2.0104067608
  O         0.3840248985        2.6546420110        3.5461433142
  C         2.2818867691        2.7645934772        5.5946956581
  H         2.6494547119        1.7631179754        6.1542730982
  H         2.3432102964        3.6298393085        6.2417794110
  H         1.1786610602        2.6400044601        5.6108985585
 Cu        19.9074440460        4.1389281064        6.9902624185
 Pb        13.3687897327        4.0339375563        6.3988841300
  O        20.8016520798        6.9345063271       10.4703899582
  H        20.7733849314        5.9373893230       10.5647406643
  H        21.0280337866        7.0211511518       11.4446302593
  O        18.5495887741        4.6167250561        9.2093253576
  H        19.4882224589        4.5620340837        9.1343636849
  H        18.2451729321        5.5304784497        9.4403654317
  O        15.0045798593        1.5315869229        7.6681703218
  H        14.8421794014        1.6554130507        8.6798028509
  H        14.9610979685        0.4367067243        7.5371422037
  O        12.2201414513        5.6953366803        8.3725974149
  H        12.1498985913        5.7169827012        9.3371335140
  H        12.1226704876        6.8894592902        8.0873707375
  O        19.4305342955        5.9166333449        7.0113548806
  H        19.6474167071        6.0076828366        7.9987949887
  H        19.8719436523        6.8536373488        6.6729112685
  O        21.1693877602        2.6814443826        6.6877947984
  H        22.1598298511        2.6992051661        6.7297638415
  H        20.9016826606        1.7187280747        6.3784890361
  O        17.9649625753        0.3998248085        4.8235572978
  H        18.1302673962       -0.7362640525        4.6531637446
  H        17.5384672362        0.4342875472        5.7486743094
  O        14.7888918058        5.8332181500        7.6299113777
  H        15.6044670618        5.7850644667        7.0219617752
  H        14.6349642422        6.8767922393        7.6221683398
  O        11.0644868443        1.5635958602        5.3291792424
  H        11.1952003038        0.4379167292        5.2022324916
  H        10.1612712828        1.6108059890        4.9212362451
  O        24.1629059466        4.5849754345        9.1502183777
  H        23.8977638500        4.3725208984        8.2371293510
  H        23.8542832570        5.4959375175        9.1648567373
  O         9.4149027382        4.5740397899        6.9379324591
  H         8.8202808517        4.4253804992        7.6157955013
  H         8.5975083459        4.9733666456        6.4145873235
  O        11.6879640975        8.1577376633        6.6562136140
  H        12.3596698334        8.9852261258        6.7255489436
  H        11.8155176256        7.1471943506        6.3975166771
  O        16.5054030648        5.8978582213        5.7852571837
  H        17.5093446838        5.7984013049        5.6455726030
  H        16.3576725499        6.9265233979        5.7128013290
  O        12.6595353203       -0.8753634539        7.7303026640
  H        11.6933138989       -0.8394271034        7.8205441746
  H        12.8655972060       -0.8679600420        8.6904320696
  O        19.3341755021        2.6902352170        9.1474753894
  H        19.5459726644        1.6810067426        8.8608458008
  H        20.3136851514        2.8495533418        9.1802700090
  O        20.3740810551        8.1385556110        5.4316114693
  H        19.9685922507        8.1139141572        4.5274547973
  H        20.8416183216        9.0328131818        5.3504550641
  O        14.2970878910        7.0153551301        3.1522781769
  H        15.1586773999        6.9953101802        2.6145270367
  H        14.3515477616        7.9957984433        3.4570777866
  O        11.5550127028        1.6262293910        8.8739570043
  H        11.3934788300        1.5972905920        9.8513040430
  H        10.6734044107        1.5574877237        8.4610008912
  O        14.2527114037        2.7536543742       10.6937232380
  H        13.9959785013        1.7374754243       10.5991278315
  H        15.1886232982        2.6326178203       10.8317389973
  O        16.2445220786        3.7402691942        9.1723020487
  H        17.1770967219        4.0487724335        9.2944438561
  H        15.6854493801        4.5652043725        8.8931494267
  O        14.2855644748        5.8787043178       10.6354197899
  H        13.8821383791        4.9163845210       10.4828506759
  H        14.7730645595        5.8134344746       11.4910793384
  O        21.4838351865        4.0703988216        9.7121317488
  H        21.6084298394        4.1094729514        8.7088874080
  H        22.1687204844        4.6834565104        9.9410018843
     166
 i =      175, time =       52.500, E =     -1043.9937673780
  C        27.7491168067        5.7682346814        6.3259950476
  O        27.9371047312        6.9977515234        6.7471462958
  O        28.5790346367        5.1285656607        5.6294859074
  C        26.4650551232        5.0135989124        6.5856674981
  H        26.4180095871        3.9564850206        6.1793273626
  H        26.1843919553        4.8987375177        7.6466221783
  C        25.3162201741        5.8756589339        5.8673288758
  H        24.3747714344        5.7643922700        6.3327416062
  H        25.5902667734        6.9899298408        6.1060086478
  C        25.3582508845        5.8288584308        4.3555451823
  H        26.3976502275        5.6387390657        4.0819503151
  C        25.1054008536        6.8810205881        3.3199108638
  O        24.7393538518        8.0960509399        3.3493544250
  O        25.3579543757        5.9730329834        2.0691619644
  C        24.4095561132        4.6403163386        3.8890358249
  H        24.4687549423        4.6639721990        2.7958067334
  H        24.7776390832        3.6622188498        4.1005311461
  C        22.9342436238        4.6921244704        4.3273713792
  H        22.6570378557        5.7871248595        4.1001785320
  C        22.7904139408        4.4567483721        5.8050531259
  O        21.9994002778        4.8357610261        6.6717615305
  O        23.5971297999        3.6023187616        6.2710140536
  C        21.8839587715        3.7076013437        3.3976505606
  H        22.3978728389        3.7682715673        2.5178155828
  H        21.8059749521        2.7307825922        3.8528203883
  C        20.5905578417        4.6203924678        3.2361993018
  H        20.4661781172        4.7623592187        4.2995039336
  C        20.8797482650        5.9360838703        2.3889417366
  O        21.4015947811        5.7955692127        1.2211465056
  O        20.3104365319        7.0004786181        2.7135044822
  C        19.0384095047        4.6269519939        2.7307877052
  H        18.9168194577        4.6593085662        1.6126900100
  H        18.5792459941        5.7052664978        3.1634785296
  C        18.4373471201        3.4659351915        3.2873831252
  H        19.0932079647        2.6951554165        2.8209612464
  C        18.5132051035        3.5357379286        4.7789771947
  O        18.2436791551        4.6266796060        5.3902437015
  O        18.5779844398        2.7164309381        5.7374500791
  C        16.8873481585        3.0726666127        3.2387737941
  H        16.6311653424        2.6868115036        2.2959819050
  H        16.5797890550        2.6930224973        4.2105498332
  C        16.1439386076        4.5001196366        3.1453428752
  H        16.7889451671        5.4091956915        3.5089335006
  C        15.8798807182        4.6294136726        1.5458575717
  O        16.3891401249        5.8115526389        1.3343342091
  O        15.3971909316        3.9485235920        0.6372529778
  C        14.8565781209        4.6093594559        4.0382876074
  H        15.2025616776        4.5789868125        5.1420065842
  H        14.5114327227        5.6587233811        4.0569287702
  C        14.3421205398        1.6309906966        3.6709382287
  O        14.4341901606        1.4938967923        2.5085686566
  O        14.4340752394        1.6182892664        4.9348487773
  C        13.8618671732        3.5928060166        3.6124436355
  H        13.9663834246        3.6476469919        2.4903885544
  C        12.3785582442        3.5197140399        3.9142525331
  H        12.0066062768        2.7502869256        3.2224170702
  H        11.9483073361        3.2982807938        4.8878118216
  C        11.6650427359        4.6235294101        3.3748224997
  H        11.7656328227        4.6040966126        2.2660377537
  C        11.9131260274        5.9065415472        4.0407290895
  O        12.4705105907        5.7179865227        5.2696164152
  O        11.5796160003        7.0081453682        3.5289364507
  C        10.1166929237        4.6565192592        3.5872061257
  H         9.7947596387        4.5197863106        4.6327705327
  H         9.8190409618        5.7217724672        3.3528702117
  C         9.4814382678        3.6593666818        2.6440384574
  H         9.8823401112        2.7040142540        2.9149819225
  C         9.9707821232        3.7617414578        1.1701865164
  O         9.7270614946        2.7158788167        0.4634529580
  O        10.5478238546        4.7858935881        0.7769502014
  C         7.9621027825        3.5961907591        2.7092121700
  H         7.7040092195        4.4101966983        2.0306802510
  H         7.4781661981        2.6986576181        2.1693965904
  C         7.2753332806        3.9272472220        4.1139710221
  H         7.7132399823        3.3963126421        4.9184245124
  C         7.3110340998        5.5085365473        4.1645652718
  O         6.9872970890        5.8657488986        3.0211378152
  O         7.6985611399        5.8258026158        5.3399275392
  C         5.7155583650        3.6699328971        4.1305745623
  H         5.3170676019        4.1720487535        3.2404572666
  H         5.2693683318        4.4529817466        4.8584629346
  C         5.2622130091        2.2725021254        4.3843558935
  H         5.9695771370        1.5700513062        3.8735978238
  C         5.4313163839        1.6575795576        5.8417347980
  O         5.9197305616        2.6559899425        6.5402508991
  O         5.1836299564        0.4071588413        6.0250174061
  C         3.9549836153        1.6479314452        3.8069976847
  H         3.9868766568        1.5836914502        2.6687691241
  H         3.7603698151        0.4591623146        4.1009371679
  C         2.7673073740        2.7687085485        4.1525295651
  H         3.2870839776        3.7146224789        3.8310913774
  C         1.5186397683        2.8054526518        3.1063036372
  O         1.9896708427        3.3497725094        2.0103263349
  O         0.3847751631        2.6584634809        3.5435711816
  C         2.2820539574        2.7644962082        5.5915297227
  H         2.6529948484        1.7612537882        6.1475050352
  H         2.3402888020        3.6257271942        6.2457357310
  H         1.1761553065        2.6473180114        5.6108940273
 Cu        19.9077204950        4.1363592175        6.9902254633
 Pb        13.3688210893        4.0343591938        6.3990762913
  O        20.7993820415        6.9356928916       10.4685451294
  H        20.7762236757        5.9484635325       10.5682415742
  H        21.0370785177        7.0283567651       11.4384784621
  O        18.5465319740        4.6176220185        9.2152233756
  H        19.4910492961        4.5632387623        9.1350234885
  H        18.2429685730        5.5243947477        9.4446439997
  O        15.0039889922        1.5256152627        7.6678434971
  H        14.8477478319        1.6603727093        8.6869999013
  H        14.9685009561        0.4365554056        7.5434004620
  O        12.2200727297        5.6978463700        8.3724148490
  H        12.1389195313        5.7205738732        9.3436945893
  H        12.1304107305        6.8951412348        8.0793780714
  O        19.4275378442        5.9176043181        7.0099125220
  H        19.6420626988        5.9824606361        7.9983612572
  H        19.8684935148        6.8512028755        6.6873072814
  O        21.1703413804        2.6826077315        6.6849171510
  H        22.1578289366        2.6926363173        6.7336745268
  H        20.9022361344        1.7211167517        6.3623366055
  O        17.9615292441        0.4035018110        4.8202553903
  H        18.1272248464       -0.7339237798        4.6440325399
  H        17.5444968652        0.4349656219        5.7503602259
  O        14.7883377748        5.8329112885        7.6279387401
  H        15.6089171261        5.7839324566        7.0191298151
  H        14.6354606769        6.8721589382        7.6125068714
  O        11.0610205752        1.5592985859        5.3326849348
  H        11.1897941213        0.4369559124        5.2070633674
  H        10.1643706153        1.6135240038        4.9188486273
  O        24.1639679475        4.5797179651        9.1506969887
  H        23.9006415197        4.3652037820        8.2387444195
  H        23.8602962338        5.5038041956        9.1666209246
  O         9.4128213600        4.5771987565        6.9403654725
  H         8.8222340513        4.4398803571        7.6341949540
  H         8.6052949438        4.9793947054        6.4113001974
  O        11.6867792489        8.1576144128        6.6601383274
  H        12.3588879637        8.9843157021        6.7266023182
  H        11.8112436777        7.1456090972        6.4133277740
  O        16.5068102940        5.9016443313        5.7876680386
  H        17.5056723239        5.7895733044        5.6423872488
  H        16.3612258833        6.9287470785        5.7054790321
  O        12.6624766380       -0.8704494821        7.7331920685
  H        11.6967447545       -0.8423709501        7.8317737760
  H        12.8719050262       -0.8629879344        8.6940204470
  O        19.3349992152        2.6897450723        9.1473106955
  H        19.5418097892        1.6819219071        8.8599207725
  H        20.3140202116        2.8631119371        9.1749767252
  O        20.3736554064        8.1374552609        5.4336062982
  H        19.9721260011        8.1152558125        4.5281973141
  H        20.8387317328        9.0363361500        5.3479146631
  O        14.3012661895        7.0130462966        3.1495868655
  H        15.1606832382        6.9941819874        2.6174914335
  H        14.3512409660        8.0013238633        3.4518510026
  O        11.5507740861        1.6263013611        8.8732200087
  H        11.3875912343        1.5984103078        9.8454135718
  H        10.6664856882        1.5519376963        8.4502905372
  O        14.2540296269        2.7528453400       10.6995386211
  H        13.9981688297        1.7364085853       10.6060126870
  H        15.1873268389        2.6393457465       10.8334504800
  O        16.2441961937        3.7384875925        9.1722914293
  H        17.1735173891        4.0361867303        9.3062931809
  H        15.6828367219        4.5574779642        8.8966065724
  O        14.2846483760        5.8727263469       10.6377940562
  H        13.8811242429        4.9150610275       10.4958173849
  H        14.7751931522        5.8129897910       11.4879735912
  O        21.4845595037        4.0714602662        9.7144908821
  H        21.5987755526        4.1128328476        8.7000634925
  H        22.1620986390        4.6917506432        9.9283121846
     166
 i =      176, time =       52.800, E =     -1044.0049262743
  C        27.7484821096        5.7666992986        6.3250902840
  O        27.9331975691        6.9976353544        6.7450217400
  O        28.5837389154        5.1262551106        5.6304227107
  C        26.4666034275        5.0112333815        6.5842411494
  H        26.4209470076        3.9631100482        6.1685847796
  H        26.1879939952        4.9000673520        7.6439110968
  C        25.3175708850        5.8750561482        5.8668171174
  H        24.3729246337        5.7634720163        6.3380524052
  H        25.5973690361        6.9809363858        6.1056677693
  C        25.3570084425        5.8266854140        4.3582220422
  H        26.3868926165        5.6298876499        4.0891250510
  C        25.1037145838        6.8781891225        3.3177904406
  O        24.7410990371        8.0976994795        3.3446583555
  O        25.3579823834        5.9772725800        2.0726493326
  C        24.4126073443        4.6377409728        3.8896415420
  H        24.4701819590        4.6616903343        2.7853761469
  H        24.7882259995        3.6577652226        4.1072555244
  C        22.9351400953        4.6920537062        4.3245815079
  H        22.6591772342        5.7784197304        4.0982773073
  C        22.7914919481        4.4524838138        5.8093003811
  O        21.9997831373        4.8356548087        6.6729267869
  O        23.6023241174        3.6032782526        6.2710634550
  C        21.8848410329        3.7063693847        3.3964529815
  H        22.3969694606        3.7602408420        2.5116892318
  H        21.8054562368        2.7369227768        3.8618176972
  C        20.5892190690        4.6174107595        3.2369053941
  H        20.4693512646        4.7519420727        4.3042160757
  C        20.8808974889        5.9357023824        2.3914545164
  O        21.4030391186        5.7955227423        1.2225248457
  O        20.3088636252        7.0007881792        2.7111987227
  C        19.0397993619        4.6298245269        2.7308216995
  H        18.9243482544        4.6679604224        1.6103447505
  H        18.5795057801        5.7027107933        3.1653636151
  C        18.4344076232        3.4671521885        3.2850800447
  H        19.0903451171        2.6964986318        2.8165054977
  C        18.5100585547        3.5406971970        4.7786639971
  O        18.2431175002        4.6283020960        5.3890566061
  O        18.5783477268        2.7176609502        5.7379357053
  C        16.8818838279        3.0711073544        3.2396093306
  H        16.6266892670        2.6882092113        2.2896771283
  H        16.5720473754        2.6947231506        4.2101311946
  C        16.1403517867        4.5026735969        3.1439807202
  H        16.7784458434        5.4067547853        3.4999956181
  C        15.8772226454        4.6301632416        1.5459219228
  O        16.3900301642        5.8105550159        1.3284462846
  O        15.4001701124        3.9481273543        0.6378509687
  C        14.8570453677        4.6084711541        4.0377860477
  H        15.2070913840        4.5785129367        5.1412426434
  H        14.5234169850        5.6517616229        4.0648160026
  C        14.3456655222        1.6277828720        3.6662865134
  O        14.4362419746        1.4999532264        2.5096362211
  O        14.4326529989        1.6176926881        4.9292158072
  C        13.8617374983        3.5945526495        3.6116485104
  H        13.9673398311        3.6368568724        2.4863962128
  C        12.3791812868        3.5219562051        3.9160548441
  H        12.0120312532        2.7490795774        3.2236890464
  H        11.9410147666        3.2936548052        4.8898691762
  C        11.6660751191        4.6206084706        3.3749607759
  H        11.7590910665        4.5970396406        2.2686765210
  C        11.9133538471        5.9067339911        4.0400633131
  O        12.4718238584        5.7173872291        5.2673451042
  O        11.5805001939        7.0091856688        3.5265519000
  C        10.1172696915        4.6573452577        3.5891967323
  H         9.7916659764        4.5188997759        4.6296033982
  H         9.8227013654        5.7250868064        3.3582377497
  C         9.4808237415        3.6632601827        2.6422491780
  H         9.8869015315        2.7123173171        2.9124228818
  C         9.9685193541        3.7602292178        1.1691555724
  O         9.7244362430        2.7178091822        0.4604256976
  O        10.5508023820        4.7845394012        0.7771555301
  C         7.9597142208        3.5960290489        2.7053600496
  H         7.6968640977        4.4044979163        2.0292954445
  H         7.4785246095        2.6959217203        2.1757401478
  C         7.2739994647        3.9273875425        4.1135070604
  H         7.7146283588        3.3939018975        4.9060427868
  C         7.3114287266        5.5103219967        4.1636005690
  O         6.9861620753        5.8646502747        3.0203988199
  O         7.6984586518        5.8259248573        5.3412937640
  C         5.7156356927        3.6706172295        4.1329874214
  H         5.3180056427        4.1650888216        3.2431627098
  H         5.2684125152        4.4578342764        4.8682600140
  C         5.2614764917        2.2711308785        4.3848659851
  H         5.9660630894        1.5718156979        3.8679690466
  C         5.4310131590        1.6595922929        5.8423537920
  O         5.9171377627        2.6579033222        6.5413284520
  O         5.1856273020        0.4053679197        6.0250661623
  C         3.9537226205        1.6463380714        3.8078271653
  H         3.9809297801        1.5824096402        2.6643356944
  H         3.7663998559        0.4608022105        4.0999970480
  C         2.7672617004        2.7711375667        4.1491144776
  H         3.2897529906        3.7103966842        3.8216086758
  C         1.5165637069        2.8092322565        3.1048112737
  O         1.9884604450        3.3478828655        2.0105543335
  O         0.3846945378        2.6625695636        3.5407982669
  C         2.2827791644        2.7651747144        5.5891824604
  H         2.6556048068        1.7606610816        6.1437367172
  H         2.3379968751        3.6205237574        6.2504167063
  H         1.1742537860        2.6540369590        5.6114278227
 Cu        19.9077990792        4.1340562091        6.9898709752
 Pb        13.3688346465        4.0347948326        6.3993204602
  O        20.7965437873        6.9373715767       10.4668716842
  H        20.7811117681        5.9560531400       10.5719398843
  H        21.0451859733        7.0368565516       11.4316120390
  O        18.5434810102        4.6179349565        9.2212866999
  H        19.4934028000        4.5674895319        9.1346656501
  H        18.2419586388        5.5199114034        9.4490283536
  O        15.0032560295        1.5195113418        7.6680248389
  H        14.8543801304        1.6630660154        8.6933173441
  H        14.9746934980        0.4394069350        7.5504965326
  O        12.2205782693        5.7008919051        8.3723197041
  H        12.1291428998        5.7220586517        9.3495871466
  H        12.1347658634        6.9000931272        8.0734749830
  O        19.4252098382        5.9185239431        7.0087097848
  H        19.6392322773        5.9573878997        7.9962140545
  H        19.8647616635        6.8512462593        6.7017215073
  O        21.1712086406        2.6834859121        6.6820472837
  H        22.1545593152        2.6838591463        6.7379455832
  H        20.9032570283        1.7224868785        6.3473244162
  O        17.9576267309        0.4064662262        4.8167323721
  H        18.1244599463       -0.7310166324        4.6357519114
  H        17.5508822840        0.4352679920        5.7540467248
  O        14.7878813042        5.8325535673        7.6264384689
  H        15.6135193823        5.7812966521        7.0158590345
  H        14.6374751501        6.8695441112        7.6016764224
  O        11.0579540646        1.5551103647        5.3354962898
  H        11.1846083843        0.4387424296        5.2114587224
  H        10.1667545274        1.6154597338        4.9178356860
  O        24.1650162306        4.5747573019        9.1515671980
  H        23.9022363933        4.3571599414        8.2378731611
  H        23.8681573370        5.5098318606        9.1706192363
  O         9.4107372618        4.5804589813        6.9431377200
  H         8.8209640575        4.4561992828        7.6551918012
  H         8.6147309243        4.9840351963        6.4075854993
  O        11.6850167310        8.1571311822        6.6637587317
  H        12.3576767725        8.9817548300        6.7281889992
  H        11.8071445566        7.1431216448        6.4287820715
  O        16.5080562079        5.9055920801        5.7898032465
  H        17.5009655985        5.7797404792        5.6400958972
  H        16.3651377754        6.9314502752        5.6985529481
  O        12.6652554804       -0.8653774362        7.7365141433
  H        11.7010355580       -0.8438036846        7.8421956838
  H        12.8793827596       -0.8563659517        8.6979555298
  O        19.3369539234        2.6896347772        9.1469672874
  H        19.5381824960        1.6828972410        8.8596189706
  H        20.3131013630        2.8749991523        9.1705633591
  O        20.3735700966        8.1369355081        5.4355205218
  H        19.9744965474        8.1164694546        4.5291616875
  H        20.8330109760        9.0415028481        5.3451088343
  O        14.3059466675        7.0109331409        3.1468177709
  H        15.1610837484        6.9928855487        2.6203337284
  H        14.3531961883        8.0083039477        3.4494273496
  O        11.5466037402        1.6260317303        8.8720471423
  H        11.3795343991        1.5982622674        9.8393757053
  H        10.6586544324        1.5470546875        8.4398189852
  O        14.2550216890        2.7513094550       10.7055985991
  H        13.9996696505        1.7348019083       10.6127307949
  H        15.1889971121        2.6491979659       10.8339859928
  O        16.2441778765        3.7365131265        9.1716517889
  H        17.1701837255        4.0253089942        9.3175996786
  H        15.6808666990        4.5466824256        8.9014055309
  O        14.2837370368        5.8657695178       10.6399724395
  H        13.8820306236        4.9169670930       10.5116747525
  H        14.7792801008        5.8123101075       11.4848876598
  O        21.4847041728        4.0721088551        9.7162980325
  H        21.5885016962        4.1162514266        8.6937405151
  H        22.1583645260        4.7006664530        9.9187293908
     166
 i =      177, time =       53.100, E =     -1044.0166983263
  C        27.7469280226        5.7658510591        6.3243574752
  O        27.9291466975        6.9969570815        6.7426113585
  O        28.5883496104        5.1234345009        5.6311206882
  C        26.4672003887        5.0092268370        6.5834319504
  H        26.4251792272        3.9692291535        6.1559890113
  H        26.1918942571        4.9004257485        7.6413639685
  C        25.3194506366        5.8745521532        5.8670815205
  H        24.3687161327        5.7632861853        6.3436936428
  H        25.6031740242        6.9709261948        6.1012636741
  C        25.3553071297        5.8242505659        4.3609509608
  H        26.3749295205        5.6200737184        4.0981791653
  C        25.1023025404        6.8752330691        3.3156297205
  O        24.7432696542        8.0997127927        3.3403381826
  O        25.3580463490        5.9812151901        2.0757067489
  C        24.4156112443        4.6344544517        3.8896109642
  H        24.4694598825        4.6595346009        2.7755534638
  H        24.7987667668        3.6527946549        4.1159107269
  C        22.9359804012        4.6922646124        4.3215994564
  H        22.6611735021        5.7705635785        4.0987258843
  C        22.7933973001        4.4485837506        5.8130816837
  O        22.0001464574        4.8356316298        6.6735311452
  O        23.6073064086        3.6036345161        6.2725494961
  C        21.8859354395        3.7047889979        3.3953872121
  H        22.3957846846        3.7520847534        2.5048627535
  H        21.8049989072        2.7395612631        3.8700307637
  C        20.5882566959        4.6149791911        3.2368102467
  H        20.4729217414        4.7411840206        4.3085214467
  C        20.8815652910        5.9344785473        2.3939515622
  O        21.4044416256        5.7953078000        1.2246316405
  O        20.3070504369        7.0010366060        2.7092490099
  C        19.0413705533        4.6322771909        2.7303886350
  H        18.9294200521        4.6752325635        1.6071402175
  H        18.5829859396        5.6958273670        3.1667997435
  C        18.4309749148        3.4677370866        3.2834591090
  H        19.0870758749        2.6953910303        2.8121617240
  C        18.5065684110        3.5459063269        4.7789080166
  O        18.2432849529        4.6297076128        5.3879771596
  O        18.5789698591        2.7187879545        5.7380153052
  C        16.8773655701        3.0689673736        3.2405167058
  H        16.6217119055        2.6874830052        2.2831311800
  H        16.5642672168        2.6946247470        4.2122908048
  C        16.1368486173        4.5053461455        3.1433595483
  H        16.7646208264        5.4042843935        3.4893370215
  C        15.8749999473        4.6309128142        1.5451545215
  O        16.3903670994        5.8095249248        1.3220373701
  O        15.4029509519        3.9478633499        0.6386187264
  C        14.8576203416        4.6072441651        4.0374241577
  H        15.2113355718        4.5776185264        5.1402692570
  H        14.5336205463        5.6457986808        4.0730462416
  C        14.3486093181        1.6247526581        3.6623086313
  O        14.4382288708        1.5064534344        2.5108454058
  O        14.4315968030        1.6166772338        4.9236279509
  C        13.8616019671        3.5969071698        3.6106683847
  H        13.9666462914        3.6270991239        2.4821552178
  C        12.3803728692        3.5237829433        3.9172329332
  H        12.0176893737        2.7494512410        3.2266074669
  H        11.9332541078        3.2877789923        4.8907878508
  C        11.6671512474        4.6184456358        3.3757476909
  H        11.7542108051        4.5908809451        2.2706795982
  C        11.9140193173        5.9076834031        4.0391095159
  O        12.4724316028        5.7169709193        5.2648269298
  O        11.5804517084        7.0102504305        3.5241336824
  C        10.1174694874        4.6581323087        3.5904017389
  H         9.7862179541        4.5200234598        4.6257163115
  H         9.8305804134        5.7290826016        3.3649168344
  C         9.4797950554        3.6660976077        2.6404204024
  H         9.8904186670        2.7201947321        2.9102390118
  C         9.9661736336        3.7584809079        1.1678063721
  O         9.7221658976        2.7199104131        0.4575954630
  O        10.5536998671        4.7830872527        0.7772626884
  C         7.9567486575        3.5960497278        2.7020462009
  H         7.6888538324        4.3982948424        2.0260963176
  H         7.4790350624        2.6946251896        2.1820097474
  C         7.2721317649        3.9266180896        4.1130121291
  H         7.7162787455        3.3922377192        4.8942925500
  C         7.3112441887        5.5114390862        4.1629240986
  O         6.9845482518        5.8635266019        3.0193484111
  O         7.6984492811        5.8261310308        5.3424398000
  C         5.7154505652        3.6711901820        4.1352606056
  H         5.3196222315        4.1606580142        3.2455574656
  H         5.2661025846        4.4603147499        4.8802906972
  C         5.2604048297        2.2694604353        4.3860430193
  H         5.9624497094        1.5719302755        3.8642270223
  C         5.4305194586        1.6613806801        5.8424085575
  O         5.9144883409        2.6598495558        6.5424827994
  O         5.1875970036        0.4041024266        6.0251449559
  C         3.9524769605        1.6445054926        3.8091171359
  H         3.9747037320        1.5821166421        2.6603954397
  H         3.7748749044        0.4637664803        4.0980196777
  C         2.7668695120        2.7731301900        4.1454137966
  H         3.2950374637        3.7046770491        3.8125617090
  C         1.5148465330        2.8128626397        3.1037646204
  O         1.9870098602        3.3456402753        2.0106508617
  O         0.3841310714        2.6669093753        3.5381223423
  C         2.2835057326        2.7650839706        5.5867619331
  H         2.6555026865        1.7599574472        6.1386753476
  H         2.3346184659        3.6158494368        6.2562829658
  H         1.1728602078        2.6598419361        5.6110180984
 Cu        19.9078371839        4.1318037483        6.9900300878
 Pb        13.3688731163        4.0353555005        6.3995373056
  O        20.7940722957        6.9387717040       10.4651424525
  H        20.7839535060        5.9631202741       10.5748038812
  H        21.0533947318        7.0448412576       11.4264210447
  O        18.5403162834        4.6183986517        9.2274553329
  H        19.4971580201        4.5767178137        9.1321838473
  H        18.2413290466        5.5175111360        9.4532162182
  O        15.0029946017        1.5132238662        7.6682232126
  H        14.8608943511        1.6640477400        8.6964735305
  H        14.9796015323        0.4427004880        7.5565524033
  O        12.2216088207        5.7042879574        8.3725576043
  H        12.1224119435        5.7260629219        9.3544283015
  H        12.1378446806        6.9053521522        8.0696783071
  O        19.4224346526        5.9199343183        7.0070286075
  H        19.6359186827        5.9328570613        7.9930274729
  H        19.8611909226        6.8530202569        6.7158207363
  O        21.1721674429        2.6847413927        6.6788049098
  H        22.1524886805        2.6769944650        6.7418034966
  H        20.9051042414        1.7235104724        6.3318991471
  O        17.9540685284        0.4092074160        4.8130288912
  H        18.1215793712       -0.7269143142        4.6286669416
  H        17.5608094607        0.4340214189        5.7570246247
  O        14.7877299053        5.8325534435        7.6250924464
  H        15.6165145872        5.7753462403        7.0116076644
  H        14.6394831765        6.8693163798        7.5896822936
  O        11.0551420841        1.5502200778        5.3385685748
  H        11.1810697449        0.4425906358        5.2170810743
  H        10.1687777697        1.6190846865        4.9186512432
  O        24.1663253987        4.5705567255        9.1525006045
  H        23.9054714316        4.3470011500        8.2354667579
  H        23.8729808683        5.5144121663        9.1737739101
  O         9.4089188903        4.5834303693        6.9456198434
  H         8.8215451257        4.4706976162        7.6788993960
  H         8.6241366729        4.9862279290        6.4030911582
  O        11.6834240842        8.1568325829        6.6676037005
  H        12.3556347719        8.9796663289        6.7306689528
  H        11.8038155861        7.1386874547        6.4428670303
  O        16.5090996582        5.9096788364        5.7916978771
  H        17.4954214431        5.7709168943        5.6349768611
  H        16.3669789338        6.9361606367        5.6911481301
  O        12.6681290295       -0.8600021703        7.7400401627
  H        11.7032684960       -0.8437184729        7.8538652221
  H        12.8892512333       -0.8493630004        8.7035784664
  O        19.3390918557        2.6894522362        9.1465922514
  H        19.5335223023        1.6855109760        8.8602437322
  H        20.3115792138        2.8836743530        9.1671005755
  O        20.3735101957        8.1364055853        5.4376937773
  H        19.9763502931        8.1173312723        4.5290069126
  H        20.8294406134        9.0490945206        5.3433621084
  O        14.3102860502        7.0098874260        3.1443974699
  H        15.1636476383        6.9900306836        2.6205477724
  H        14.3550304444        8.0176000038        3.4450481898
  O        11.5421965958        1.6261226490        8.8708309688
  H        11.3711557200        1.5977778529        9.8317260065
  H        10.6503050078        1.5445557451        8.4306412471
  O        14.2560425718        2.7496135403       10.7116274581
  H        14.0029611872        1.7334652570       10.6192074245
  H        15.1945790118        2.6596605489       10.8377489136
  O        16.2442523351        3.7343906736        9.1706748341
  H        17.1652376900        4.0124830209        9.3253946694
  H        15.6806957531        4.5376133875        8.9063353538
  O        14.2828277919        5.8588355572       10.6426780150
  H        13.8860848014        4.9182503053       10.5277480062
  H        14.7823318150        5.8135682137       11.4831013381
  O        21.4843198972        4.0737363874        9.7183333873
  H        21.5782193154        4.1174960453        8.6899249336
  H        22.1568515620        4.7095651659        9.9117411763
     166
 i =      178, time =       53.400, E =     -1044.0264647454
  C        27.7446484064        5.7648818653        6.3239984342
  O        27.9250407802        6.9963924333        6.7397157334
  O        28.5933071027        5.1204901603        5.6321531942
  C        26.4676829562        5.0067105643        6.5823462425
  H        26.4299200036        3.9745216007        6.1459337843
  H        26.1963204979        4.9001636696        7.6384911738
  C        25.3209153344        5.8750624765        5.8667416993
  H        24.3670267882        5.7659854067        6.3480005205
  H        25.6110356405        6.9637482113        6.0986598780
  C        25.3538844179        5.8215683547        4.3635093831
  H        26.3646119522        5.6108363645        4.1061160653
  C        25.1011674365        6.8714640757        3.3123608265
  O        24.7452646212        8.1012666936        3.3355678157
  O        25.3580175411        5.9852212486        2.0792884408
  C        24.4181912518        4.6317803975        3.8901415760
  H        24.4708048181        4.6587477685        2.7689902274
  H        24.8082878892        3.6475180742        4.1230471466
  C        22.9371457276        4.6916164672        4.3182499787
  H        22.6657089273        5.7644953046        4.1012162757
  C        22.7955661226        4.4447626737        5.8165542462
  O        22.0005433570        4.8355890552        6.6734524429
  O        23.6126755906        3.6040348853        6.2738246383
  C        21.8862938232        3.7027679958        3.3943481675
  H        22.3970450610        3.7473111437        2.4967319692
  H        21.8041168304        2.7392348460        3.8776927508
  C        20.5877720576        4.6117882308        3.2362997138
  H        20.4759001078        4.7321984461        4.3136693848
  C        20.8827881227        5.9327042242        2.3958251104
  O        21.4051329472        5.7948993914        1.2272997297
  O        20.3053816967        7.0011470646        2.7070761856
  C        19.0429412452        4.6352400160        2.7302282087
  H        18.9347846829        4.6789594776        1.6038634990
  H        18.5889689667        5.6866145774        3.1665966846
  C        18.4276865490        3.4681637793        3.2826136684
  H        19.0843154968        2.6951737744        2.8062954820
  C        18.5028674208        3.5506465806        4.7790605911
  O        18.2433658032        4.6311481011        5.3860151990
  O        18.5796973825        2.7194518790        5.7376424933
  C        16.8734706242        3.0661245642        3.2408637661
  H        16.6184728828        2.6857079066        2.2743190611
  H        16.5597647422        2.6933976707        4.2134647019
  C        16.1329659319        4.5079397965        3.1428553047
  H        16.7510914743        5.4020658739        3.4788552230
  C        15.8726201358        4.6324577725        1.5440366870
  O        16.3906639676        5.8087978339        1.3155275387
  O        15.4052828477        3.9474806619        0.6399254503
  C        14.8582204500        4.6059234732        4.0366213630
  H        15.2145375647        4.5769538901        5.1368259020
  H        14.5416201469        5.6397616000        4.0810938261
  C        14.3511266813        1.6216159401        3.6581564956
  O        14.4404895542        1.5133175452        2.5112155219
  O        14.4308218619        1.6149399393        4.9179424317
  C        13.8614514486        3.5992739974        3.6095848783
  H        13.9634938068        3.6192398351        2.4790073606
  C        12.3814886911        3.5256229645        3.9181021822
  H        12.0244522881        2.7498619324        3.2249797545
  H        11.9234961592        3.2837832663        4.8906821786
  C        11.6680834020        4.6170256201        3.3765883683
  H        11.7518718314        4.5860208842        2.2724062326
  C        11.9152131395        5.9084119729        4.0383170678
  O        12.4730070856        5.7167451683        5.2627638294
  O        11.5812947521        7.0113887014        3.5218690617
  C        10.1177051626        4.6591004598        3.5920524807
  H         9.7831640921        4.5225745462        4.6203988166
  H         9.8375487057        5.7318927102        3.3711431244
  C         9.4791135881        3.6686753509        2.6394284452
  H         9.8969880140        2.7260448408        2.9107971719
  C         9.9636858055        3.7568772331        1.1661959227
  O         9.7198593666        2.7224751475        0.4546916277
  O        10.5561256820        4.7811742064        0.7773226526
  C         7.9543643249        3.5958573144        2.6986958019
  H         7.6782507719        4.3901777261        2.0216056535
  H         7.4812431177        2.6932618485        2.1907532545
  C         7.2697664232        3.9260203626        4.1128721384
  H         7.7174077800        3.3907107358        4.8845252269
  C         7.3113026966        5.5124026663        4.1620367399
  O         6.9827607668        5.8629175258        3.0188769663
  O         7.6988035377        5.8258291017        5.3436939917
  C         5.7155696800        3.6718651795        4.1372666922
  H         5.3212407767        4.1569669799        3.2477735666
  H         5.2651099572        4.4637808541        4.8902062811
  C         5.2593999731        2.2677426790        4.3869691689
  H         5.9591412344        1.5739558532        3.8593093589
  C         5.4303177896        1.6624807326        5.8419954149
  O         5.9121181367        2.6616237454        6.5437159946
  O         5.1897437534        0.4029004628        6.0250628200
  C         3.9504319359        1.6429154893        3.8103133806
  H         3.9696493536        1.5819996910        2.6543026410
  H         3.7828362744        0.4645636634        4.0956893501
  C         2.7663872658        2.7752257005        4.1416901304
  H         3.3002169805        3.7002438045        3.8062581070
  C         1.5135150280        2.8159846555        3.1021809985
  O         1.9853008966        3.3436059440        2.0108598216
  O         0.3834997971        2.6708885592        3.5353623479
  C         2.2841540539        2.7652234203        5.5848870718
  H         2.6548877943        1.7611411008        6.1349950832
  H         2.3292572176        3.6123296608        6.2600464388
  H         1.1721994077        2.6643323164        5.6128276381
 Cu        19.9079149910        4.1295742695        6.9900751926
 Pb        13.3688155695        4.0359985520        6.3997245551
  O        20.7914743401        6.9396077544       10.4635766455
  H        20.7870067946        5.9711402492       10.5781925711
  H        21.0620892669        7.0502531845       11.4208706331
  O        18.5374921122        4.6193154554        9.2342628288
  H        19.4996225870        4.5853288441        9.1296754331
  H        18.2432308320        5.5145164726        9.4575678190
  O        15.0028602149        1.5075182887        7.6684304949
  H        14.8685808147        1.6638223808        8.6959910573
  H        14.9855025170        0.4471945491        7.5610313104
  O        12.2227750986        5.7079763941        8.3727257844
  H        12.1165639874        5.7305587301        9.3588551012
  H        12.1371902341        6.9084223853        8.0687300946
  O        19.4209567845        5.9210571638        7.0055609362
  H        19.6332365912        5.9073701662        7.9916923132
  H        19.8575118053        6.8546711377        6.7312027265
  O        21.1735271504        2.6860456704        6.6752905668
  H        22.1506719480        2.6694838743        6.7460999207
  H        20.9050325748        1.7259915997        6.3178179044
  O        17.9501091111        0.4113920964        4.8097915387
  H        18.1172269322       -0.7210819598        4.6219176380
  H        17.5703937628        0.4317196540        5.7594970453
  O        14.7873010904        5.8327842021        7.6238910140
  H        15.6182333755        5.7712706449        7.0057574197
  H        14.6408254146        6.8708919343        7.5817029135
  O        11.0521389786        1.5448272194        5.3417664874
  H        11.1760429684        0.4477898913        5.2256155665
  H        10.1689837174        1.6198271239        4.9170385605
  O        24.1678679258        4.5669365273        9.1538929997
  H        23.9074494648        4.3385042639        8.2321084413
  H        23.8769710310        5.5173987791        9.1762989104
  O         9.4074667079        4.5872366291        6.9482199169
  H         8.8210647075        4.4834940527        7.7015927389
  H         8.6320304196        4.9890318367        6.3994496372
  O        11.6831161655        8.1563500210        6.6717021695
  H        12.3541811818        8.9785746165        6.7336515838
  H        11.8039768981        7.1319599952        6.4565929651
  O        16.5103879130        5.9134228860        5.7934951713
  H        17.4908449538        5.7649053740        5.6317647260
  H        16.3664216650        6.9406976450        5.6840338296
  O        12.6713536006       -0.8543238808        7.7435798133
  H        11.7043991605       -0.8433364237        7.8660808776
  H        12.8984155427       -0.8426016473        8.7080161570
  O        19.3414796274        2.6891842530        9.1463051316
  H        19.5280965647        1.6877069297        8.8578241968
  H        20.3123190192        2.8927574385        9.1642454423
  O        20.3736165452        8.1353214026        5.4404821005
  H        19.9780624234        8.1186232241        4.5293249918
  H        20.8261338481        9.0545108840        5.3424246458
  O        14.3146478647        7.0093657179        3.1421501486
  H        15.1641413172        6.9873366407        2.6215629890
  H        14.3559674022        8.0278990437        3.4398858732
  O        11.5372143188        1.6258094200        8.8692827995
  H        11.3599117568        1.6000918963        9.8263929371
  H        10.6430498360        1.5431086875        8.4227829259
  O        14.2564705696        2.7479704855       10.7174552105
  H        14.0046772451        1.7312908203       10.6284218470
  H        15.2030470641        2.6712398610       10.8421933741
  O        16.2442266340        3.7325397218        9.1693246391
  H        17.1596153307        4.0033961666        9.3332884179
  H        15.6804543728        4.5259869035        8.9129308007
  O        14.2816355293        5.8519163959       10.6451631756
  H        13.8902094556        4.9195383333       10.5427724693
  H        14.7836652903        5.8118265353       11.4815670549
  O        21.4846101658        4.0755013302        9.7200599754
  H        21.5660054678        4.1168333071        8.6880119835
  H        22.1532181864        4.7197934275        9.9052099977
     166
 i =      179, time =       53.700, E =     -1044.0358412391
  C        27.7429001898        5.7637161979        6.3234854945
  O        27.9212785681        6.9959426933        6.7373664872
  O        28.5979847746        5.1169477452        5.6333271190
  C        26.4675337961        5.0037943170        6.5813667857
  H        26.4355060298        3.9770962513        6.1375394185
  H        26.2019659046        4.9017114524        7.6379654779
  C        25.3225778629        5.8753797059        5.8671858527
  H        24.3659903593        5.7687705050        6.3532962240
  H        25.6177052314        6.9575089396        6.0948813438
  C        25.3525833004        5.8194085434        4.3656905947
  H        26.3528398057        5.6023211933        4.1138952484
  C        25.1001597651        6.8677454881        3.3088290753
  O        24.7472123192        8.1026270511        3.3312829181
  O        25.3579968325        5.9893351959        2.0834240238
  C        24.4204434384        4.6290362122        3.8907722238
  H        24.4714515265        4.6588488732        2.7644076838
  H        24.8207871816        3.6412970061        4.1296683655
  C        22.9389853696        4.6906148097        4.3151887004
  H        22.6698368568        5.7592325773        4.1020643038
  C        22.7975810735        4.4413262800        5.8199837965
  O        22.0004178414        4.8354442225        6.6731974017
  O        23.6185765718        3.6047464059        6.2750319450
  C        21.8866415545        3.7008734217        3.3923937345
  H        22.3983427484        3.7436646031        2.4883566525
  H        21.8007806639        2.7393375174        3.8877865014
  C        20.5875129604        4.6084996313        3.2358332429
  H        20.4767394636        4.7221259615        4.3201432932
  C        20.8836161102        5.9311732059        2.3976609885
  O        21.4059797112        5.7945847566        1.2300684979
  O        20.3035874954        7.0012192192        2.7045352912
  C        19.0440649973        4.6386712475        2.7297160041
  H        18.9415449397        4.6821128706        1.6008533895
  H        18.5941263432        5.6759516011        3.1672500249
  C        18.4248415133        3.4682700364        3.2815453855
  H        19.0830797934        2.6930278299        2.8038023615
  C        18.5001799343        3.5554900383        4.7800617078
  O        18.2431990736        4.6327672149        5.3844429811
  O        18.5802626627        2.7199124861        5.7378376411
  C        16.8705283227        3.0630278026        3.2400356529
  H        16.6164566660        2.6834790554        2.2655953895
  H        16.5546896642        2.6937721265        4.2122705882
  C        16.1293776258        4.5097057413        3.1414999684
  H        16.7371868386        5.3986586332        3.4703500688
  C        15.8705576855        4.6344453758        1.5427819576
  O        16.3911030591        5.8077861013        1.3086603836
  O        15.4079051105        3.9470726986        0.6403025895
  C        14.8594496753        4.6044770404        4.0352242611
  H        15.2175372627        4.5759714503        5.1340718555
  H        14.5504679696        5.6331631663        4.0906261969
  C        14.3546917088        1.6186439519        3.6551027586
  O        14.4432016116        1.5203534112        2.5118072466
  O        14.4304757125        1.6132031094        4.9123589688
  C        13.8613619128        3.6016354172        3.6083080084
  H        13.9599999419        3.6121030791        2.4770652856
  C        12.3824052039        3.5271732565        3.9184669972
  H        12.0324921597        2.7508964723        3.2252369900
  H        11.9163856085        3.2796781767        4.8916192236
  C        11.6694229813        4.6156192942        3.3770048648
  H        11.7495437351        4.5836462601        2.2742709264
  C        11.9165655819        5.9093313029        4.0381416469
  O        12.4735901956        5.7165375451        5.2604166397
  O        11.5823000128        7.0117622464        3.5190070327
  C        10.1179236436        4.6595127766        3.5937731866
  H         9.7789236132        4.5250470195        4.6185708875
  H         9.8442593302        5.7296225436        3.3740456395
  C         9.4783270952        3.6709897440        2.6379669150
  H         9.9036206656        2.7296665170        2.9110864843
  C         9.9611475335        3.7555071030        1.1643291267
  O         9.7175513383        2.7251186370        0.4523564788
  O        10.5582190707        4.7792815043        0.7776533366
  C         7.9520238419        3.5957920824        2.6959678608
  H         7.6682509965        4.3835418488        2.0154920304
  H         7.4842580875        2.6905154561        2.2024612797
  C         7.2672140547        3.9251405795        4.1131411993
  H         7.7213121970        3.3896515108        4.8752707257
  C         7.3117775520        5.5127772503        4.1611933089
  O         6.9801560112        5.8627321593        3.0187312816
  O         7.6987082295        5.8252523555        5.3449413563
  C         5.7161014026        3.6728977261        4.1396649961
  H         5.3234802332        4.1531361068        3.2498109734
  H         5.2671700540        4.4655319664        4.8960368354
  C         5.2582694307        2.2657028876        4.3875389748
  H         5.9552210811        1.5772186457        3.8549796517
  C         5.4299146379        1.6628866764        5.8417633815
  O         5.9091365548        2.6629879954        6.5450834655
  O         5.1918725261        0.4027724492        6.0257752729
  C         3.9475261245        1.6412732645        3.8116932465
  H         3.9643180400        1.5818678745        2.6485332268
  H         3.7908296089        0.4659326624        4.0946112772
  C         2.7654119817        2.7774901619        4.1381949309
  H         3.3051253231        3.6973099112        3.7997792944
  C         1.5126448578        2.8191414461        3.1006138909
  O         1.9831540306        3.3413658205        2.0114506281
  O         0.3828114158        2.6744817800        3.5326562086
  C         2.2837630196        2.7649910486        5.5827397361
  H         2.6509707833        1.7617568876        6.1308885301
  H         2.3254597701        3.6067400973        6.2637861893
  H         1.1700557912        2.6668399313        5.6125144824
 Cu        19.9075924850        4.1273598035        6.9900518542
 Pb        13.3688231950        4.0366276642        6.3999234283
  O        20.7896626292        6.9409887212       10.4622256678
  H        20.7874329290        5.9739781720       10.5804542042
  H        21.0738100407        7.0547192797       11.4153881150
  O        18.5348891993        4.6204314343        9.2404294873
  H        19.5040058523        4.5914111449        9.1278353316
  H        18.2445006453        5.5132084260        9.4623647624
  O        15.0027053821        1.5023223200        7.6692401721
  H        14.8754950266        1.6632709840        8.6919281159
  H        14.9911499676        0.4525079113        7.5687801047
  O        12.2249841171        5.7125626352        8.3729978582
  H        12.1108115108        5.7349672182        9.3640869253
  H        12.1378931402        6.9108351270        8.0670599923
  O        19.4190456488        5.9219193374        7.0043849094
  H        19.6299559104        5.8856767233        7.9899660434
  H        19.8552048740        6.8599406241        6.7469863446
  O        21.1741765605        2.6868377337        6.6714390485
  H        22.1503860106        2.6609734796        6.7511669680
  H        20.9085744226        1.7277077600        6.3061161627
  O        17.9461870473        0.4131008038        4.8071655906
  H        18.1141075170       -0.7167850677        4.6149791014
  H        17.5815147714        0.4271380522        5.7617566233
  O        14.7868143508        5.8324967074        7.6220428573
  H        15.6178011921        5.7678820541        6.9992311437
  H        14.6432992465        6.8738697472        7.5741898608
  O        11.0491931786        1.5400373959        5.3447429576
  H        11.1724744203        0.4529060437        5.2329060675
  H        10.1691639347        1.6191562871        4.9162216872
  O        24.1687516365        4.5624243272        9.1550095651
  H        23.9100124800        4.3315308916        8.2294949342
  H        23.8843969751        5.5167496136        9.1805024173
  O         9.4060176563        4.5907263782        6.9504314608
  H         8.8243645495        4.4978238657        7.7290688987
  H         8.6402175194        4.9899589913        6.3944677745
  O        11.6835262662        8.1557192699        6.6752431034
  H        12.3514650281        8.9782413553        6.7354035970
  H        11.8056591478        7.1253192380        6.4664630876
  O        16.5106459140        5.9167464167        5.7946021519
  H        17.4865403848        5.7586503226        5.6272886892
  H        16.3685587725        6.9431853866        5.6743182613
  O        12.6749570540       -0.8482047139        7.7468671429
  H        11.7032484814       -0.8420387247        7.8751756269
  H        12.9072276174       -0.8355742656        8.7117869475
  O        19.3435654248        2.6886627515        9.1461460813
  H        19.5234235751        1.6927110493        8.8562999404
  H        20.3098018243        2.8979550081        9.1632667026
  O        20.3732621558        8.1346910448        5.4426615177
  H        19.9805341966        8.1192452461        4.5276365569
  H        20.8238786033        9.0576497591        5.3423300649
  O        14.3190585619        7.0089785996        3.1398557675
  H        15.1634893183        6.9889125778        2.6222868823
  H        14.3556649248        8.0384668904        3.4345321011
  O        11.5318317187        1.6255767410        8.8682200893
  H        11.3477855185        1.6029309838        9.8211070305
  H        10.6360440897        1.5425429734        8.4149496500
  O        14.2568257484        2.7457206303       10.7232945474
  H        14.0056130250        1.7303337895       10.6385817866
  H        15.2120084102        2.6819852458       10.8477716637
  O        16.2439434216        3.7306398023        9.1673367447
  H        17.1549500000        3.9969024602        9.3412669589
  H        15.6789937937        4.5154879713        8.9191883818
  O        14.2803758511        5.8457636902       10.6478586160
  H        13.8924328219        4.9217048453       10.5609179960
  H        14.7849621518        5.8064250424       11.4806211410
  O        21.4847284675        4.0770171978        9.7216252607
  H        21.5543893943        4.1149646043        8.6886547242
  H        22.1529646763        4.7289714519        9.8967067653
     166
 i =      180, time =       54.000, E =     -1044.0437701828
  C        27.7416248883        5.7626997286        6.3228904851
  O        27.9174460461        6.9958511054        6.7349523066
  O        28.6031934625        5.1139540746        5.6343055240
  C        26.4670067443        5.0019303691        6.5802079132
  H        26.4426206383        3.9783807818        6.1268979566
  H        26.2064421253        4.9034514969        7.6376058881
  C        25.3243576923        5.8762120686        5.8671471956
  H        24.3661643202        5.7753532079        6.3584708329
  H        25.6237413710        6.9505629920        6.0925441122
  C        25.3504087843        5.8177234954        4.3678041641
  H        26.3429544908        5.5928265778        4.1214747177
  C        25.0990579618        6.8649784627        3.3053508873
  O        24.7490651633        8.1038745983        3.3264102939
  O        25.3579424345        5.9934112473        2.0878538286
  C        24.4221198935        4.6269144371        3.8917753882
  H        24.4737121667        4.6584812925        2.7625677944
  H        24.8350057533        3.6318901184        4.1373429137
  C        22.9409393548        4.6895486721        4.3122085236
  H        22.6739051276        5.7552154972        4.1007583529
  C        22.7996095833        4.4379243087        5.8230608496
  O        22.0000141390        4.8355992965        6.6733033026
  O        23.6240531610        3.6049487413        6.2768296985
  C        21.8865574283        3.6984849353        3.3900699124
  H        22.3990751136        3.7382721784        2.4791999657
  H        21.7992391786        2.7378198750        3.8958548045
  C        20.5867587707        4.6057131305        3.2348501567
  H        20.4741546561        4.7133783873        4.3279867815
  C        20.8849649078        5.9293350754        2.3994683475
  O        21.4065458114        5.7948636412        1.2328238863
  O        20.3017114010        7.0014574311        2.7024149617
  C        19.0453109370        4.6417567964        2.7295479043
  H        18.9490393326        4.6867700035        1.6013474993
  H        18.6028443916        5.6660385599        3.1685831509
  C        18.4220373110        3.4693396099        3.2801856067
  H        19.0811079021        2.6913076323        2.8019467635
  C        18.4976615861        3.5602524003        4.7811378393
  O        18.2428748557        4.6341689047        5.3831145321
  O        18.5810166542        2.7202600932        5.7383106932
  C        16.8674947939        3.0606665460        3.2385666404
  H        16.6125965893        2.6806977213        2.2563963212
  H        16.5492774393        2.6931265012        4.2140170998
  C        16.1266065078        4.5115270740        3.1409166145
  H        16.7246223093        5.3957760772        3.4620284289
  C        15.8687103049        4.6365630449        1.5421620174
  O        16.3915130634        5.8069440061        1.3020115564
  O        15.4101975051        3.9466611104        0.6409958068
  C        14.8607099076        4.6030289749        4.0346314655
  H        15.2231330589        4.5753554851        5.1299469579
  H        14.5579774038        5.6295887973        4.1011570678
  C        14.3581674054        1.6155451915        3.6526604574
  O        14.4452504875        1.5275267667        2.5122285330
  O        14.4297068519        1.6111403188        4.9068854195
  C        13.8612277037        3.6037693735        3.6069331970
  H        13.9578298586        3.6037733313        2.4755006827
  C        12.3823932523        3.5283928779        3.9185346459
  H        12.0395557900        2.7505531834        3.2264350325
  H        11.9097172608        3.2740965522        4.8909389871
  C        11.6701977795        4.6143803586        3.3777157744
  H        11.7488409558        4.5817001598        2.2759844786
  C        11.9175820570        5.9106244635        4.0380650213
  O        12.4738843366        5.7158083418        5.2583735107
  O        11.5836062371        7.0120375099        3.5165759010
  C        10.1179958419        4.6591679574        3.5952795016
  H         9.7742865926        4.5277101823        4.6167390449
  H         9.8512068559        5.7280143988        3.3737817579
  C         9.4777788104        3.6734817546        2.6375296533
  H         9.9099223162        2.7295531356        2.9125473645
  C         9.9588394722        3.7536830193        1.1631255301
  O         9.7152482967        2.7275209963        0.4491501195
  O        10.5604346188        4.7774264691        0.7776589818
  C         7.9495769229        3.5946474659        2.6929137445
  H         7.6585124357        4.3781055792        2.0117954162
  H         7.4878598376        2.6876589954        2.2121805999
  C         7.2649248406        3.9249650044        4.1139141130
  H         7.7236698377        3.3882947768        4.8697118048
  C         7.3119728894        5.5137065825        4.1603018988
  O         6.9780817789        5.8627594525        3.0189444613
  O         7.6989189623        5.8247684248        5.3457906866
  C         5.7164482249        3.6736895068        4.1418499250
  H         5.3235463613        4.1494894551        3.2484918822
  H         5.2715581033        4.4639681212        4.8989551828
  C         5.2570307109        2.2638163302        4.3881833518
  H         5.9523485460        1.5818241700        3.8538951730
  C         5.4292448322        1.6626491640        5.8414978752
  O         5.9062805917        2.6647536620        6.5463067673
  O         5.1934591687        0.4023729853        6.0257609294
  C         3.9443430886        1.6390965707        3.8128132084
  H         3.9603789523        1.5825370995        2.6459448292
  H         3.7957515280        0.4677525787        4.0943543948
  C         2.7644430289        2.7797068084        4.1344010834
  H         3.3097683857        3.6935899458        3.7945299233
  C         1.5119483642        2.8229037592        3.0988993617
  O         1.9807941965        3.3394011240        2.0126233642
  O         0.3818039462        2.6776463632        3.5303236255
  C         2.2829218335        2.7638700743        5.5807570930
  H         2.6480379845        1.7636310073        6.1241184131
  H         2.3246519579        3.6017419528        6.2671290422
  H         1.1683481205        2.6703611551        5.6114772037
 Cu        19.9073542572        4.1253137564        6.9897834166
 Pb        13.3688535046        4.0371480559        6.4001603309
  O        20.7885210270        6.9428757029       10.4605446049
  H        20.7868718288        5.9757967497       10.5854275367
  H        21.0842256651        7.0618967544       11.4105896892
  O        18.5318308655        4.6213017808        9.2463831250
  H        19.5078152957        4.5952473030        9.1286063984
  H        18.2448142822        5.5134990429        9.4666164037
  O        15.0038431210        1.4968835699        7.6699453529
  H        14.8799844636        1.6569284952        8.6863870292
  H        14.9951986391        0.4560765597        7.5762889456
  O        12.2269531290        5.7169052770        8.3726188017
  H        12.1053484043        5.7392023817        9.3698103766
  H        12.1387706335        6.9132413978        8.0662257815
  O        19.4171604043        5.9234479233        7.0040192455
  H        19.6259891522        5.8648655411        7.9867509993
  H        19.8500397155        6.8640540197        6.7639785954
  O        21.1748371144        2.6876230357        6.6674029722
  H        22.1477656503        2.6585539696        6.7545333356
  H        20.9136215575        1.7264104770        6.2941932531
  O        17.9428273652        0.4143907825        4.8047703920
  H        18.1126661133       -0.7134742634        4.6067892771
  H        17.5924360174        0.4221864442        5.7631607491
  O        14.7870719653        5.8326771862        7.6200385017
  H        15.6148726308        5.7677137384        6.9931647529
  H        14.6440511969        6.8785397139        7.5688371972
  O        11.0464860218        1.5356447654        5.3473053943
  H        11.1681294495        0.4623374376        5.2385792208
  H        10.1682352439        1.6165329933        4.9152749095
  O        24.1697028800        4.5578608937        9.1558916986
  H        23.9132513609        4.3256353926        8.2259764817
  H        23.8928542896        5.5150437033        9.1865209490
  O         9.4042716646        4.5940053649        6.9529599587
  H         8.8286955828        4.5133292520        7.7572618021
  H         8.6480132820        4.9907000037        6.3888662680
  O        11.6836831205        8.1553397384        6.6787104794
  H        12.3478675408        8.9773271838        6.7383498672
  H        11.8075462969        7.1180317080        6.4753702530
  O        16.5105951847        5.9201258509        5.7948751913
  H        17.4823920371        5.7553819681        5.6252289836
  H        16.3696429452        6.9478564988        5.6633244675
  O        12.6786534460       -0.8418002084        7.7500804248
  H        11.6987542172       -0.8417553221        7.8841384448
  H        12.9193446637       -0.8270046236        8.7118662395
  O        19.3451297838        2.6883897747        9.1464034110
  H        19.5181234911        1.6978188549        8.8547638238
  H        20.3054731425        2.9028231080        9.1635494906
  O        20.3731708756        8.1343784212        5.4447332457
  H        19.9790900001        8.1188209565        4.5256929063
  H        20.8203962282        9.0567087603        5.3396331141
  O        14.3224892162        7.0088213532        3.1375258545
  H        15.1644483813        6.9896826086        2.6242369437
  H        14.3555734851        8.0509955514        3.4322567468
  O        11.5268309803        1.6255416867        8.8672458708
  H        11.3334040888        1.6084686918        9.8161586174
  H        10.6338787995        1.5437631086        8.4079591730
  O        14.2571101205        2.7431356593       10.7294041959
  H        14.0068966713        1.7313174911       10.6495945653
  H        15.2205353613        2.6910740585       10.8529559410
  O        16.2437513608        3.7289534815        9.1642808221
  H        17.1508260645        3.9917342483        9.3488807455
  H        15.6742176062        4.5062577234        8.9273791585
  O        14.2792207723        5.8392781841       10.6511393449
  H        13.8940650856        4.9245071977       10.5788139472
  H        14.7890872665        5.8016309178       11.4788408390
  O        21.4849565340        4.0782649545        9.7238059226
  H        21.5421146500        4.1143142726        8.6882216047
  H        22.1504671448        4.7379492686        9.8848345777
     166
 i =      181, time =       54.300, E =     -1044.0483640913
  C        27.7407362134        5.7619272733        6.3219172474
  O        27.9132336182        6.9955165735        6.7323676818
  O        28.6087918539        5.1111436953        5.6349346681
  C        26.4659964422        5.0000052077        6.5786716778
  H        26.4528429138        3.9805226760        6.1166451991
  H        26.2142707539        4.9056995806        7.6360328508
  C        25.3267588337        5.8768493769        5.8674638553
  H        24.3639407604        5.7836310567        6.3631083088
  H        25.6286488587        6.9418131624        6.0908075617
  C        25.3487220738        5.8158195021        4.3702610458
  H        26.3307738297        5.5814784299        4.1279220664
  C        25.0980332360        6.8623018343        3.3024054461
  O        24.7513571077        8.1050712461        3.3211665162
  O        25.3577608135        5.9976231230        2.0923812704
  C        24.4239663539        4.6247550468        3.8927575133
  H        24.4767769182        4.6582129375        2.7634970096
  H        24.8487254853        3.6233164491        4.1472118785
  C        22.9420363449        4.6887087055        4.3098432968
  H        22.6780976435        5.7508935529        4.0962002753
  C        22.8012291447        4.4344216652        5.8257580557
  O        21.9986088025        4.8346769842        6.6728363889
  O        23.6299092776        3.6046464608        6.2785866443
  C        21.8864641705        3.6958224967        3.3875948078
  H        22.4007206979        3.7313559539        2.4690665919
  H        21.7975576525        2.7412058194        3.9039704560
  C        20.5858987972        4.6018804350        3.2340501567
  H        20.4723068079        4.7043193610        4.3349429923
  C        20.8860173704        5.9270893002        2.4010567825
  O        21.4077608094        5.7955330436        1.2354454900
  O        20.2991492730        7.0015131796        2.7002343601
  C        19.0461100796        4.6453422769        2.7293420807
  H        18.9567405792        4.6922535412        1.6002362167
  H        18.6128991968        5.6560819104        3.1687702859
  C        18.4192295641        3.4696146301        3.2784946952
  H        19.0775391171        2.6922948863        2.8001649822
  C        18.4958192041        3.5648147669        4.7819996405
  O        18.2422023398        4.6354104349        5.3817815233
  O        18.5822271248        2.7212633744        5.7380345068
  C        16.8650513223        3.0577146158        3.2364905448
  H        16.6106636202        2.6780870759        2.2486098347
  H        16.5444065018        2.6910331701        4.2162375015
  C        16.1238299964        4.5136971158        3.1396785298
  H        16.7137476105        5.3949359278        3.4493194028
  C        15.8674620730        4.6383158547        1.5418922375
  O        16.3922569243        5.8052531851        1.2957495269
  O        15.4126795768        3.9462046651        0.6418602267
  C        14.8618384303        4.6012015564        4.0337910614
  H        15.2300992910        4.5730481046        5.1234360659
  H        14.5659922523        5.6251249854        4.1091155227
  C        14.3617735972        1.6128143311        3.6503316808
  O        14.4471180776        1.5348130175        2.5132465843
  O        14.4286524772        1.6085013629        4.9010164595
  C        13.8620953655        3.6054801426        3.6064304697
  H        13.9567446675        3.5970379277        2.4771452844
  C        12.3827160598        3.5298954286        3.9186474770
  H        12.0482885863        2.7507665482        3.2268465874
  H        11.9059178904        3.2682696633        4.8893060660
  C        11.6710527247        4.6136338286        3.3786665004
  H        11.7480311627        4.5783015990        2.2751336467
  C        11.9188781031        5.9123042377        4.0379249807
  O        12.4740715838        5.7158400604        5.2563521250
  O        11.5850081391        7.0118668534        3.5145709255
  C        10.1175709176        4.6583375470        3.5968534222
  H         9.7704929775        4.5298443539        4.6168744784
  H         9.8548792544        5.7290466727        3.3724313666
  C         9.4772881675        3.6761861904        2.6371572876
  H         9.9151855027        2.7298178703        2.9113938817
  C         9.9569147835        3.7510312672        1.1612782021
  O         9.7128147822        2.7303939164        0.4457188400
  O        10.5619936531        4.7751910738        0.7774964841
  C         7.9475123683        3.5934455435        2.6898341283
  H         7.6493136132        4.3732954707        2.0087857014
  H         7.4899959069        2.6858941988        2.2200491700
  C         7.2623018090        3.9246582046        4.1141727463
  H         7.7249452826        3.3862003122        4.8656459366
  C         7.3118341441        5.5145498928        4.1600376152
  O         6.9759016037        5.8628635091        3.0194358949
  O         7.6992158425        5.8243506157        5.3472347365
  C         5.7166507556        3.6749791912        4.1444191560
  H         5.3209348564        4.1481532948        3.2482584690
  H         5.2779022401        4.4618498851        4.9001181581
  C         5.2557975576        2.2622506664        4.3890049154
  H         5.9494465848        1.5868803888        3.8553034669
  C         5.4293046773        1.6621289988        5.8419175070
  O         5.9034283942        2.6672530826        6.5472143074
  O         5.1954167747        0.4018555154        6.0265088430
  C         3.9405126901        1.6372128076        3.8138712884
  H         3.9583186427        1.5819983660        2.6429932310
  H         3.7990927320        0.4713106142        4.0921273421
  C         2.7635938774        2.7817961210        4.1306770352
  H         3.3148146607        3.6902595875        3.7869079450
  C         1.5109783155        2.8261814176        3.0979227630
  O         1.9782715196        3.3381105231        2.0127445592
  O         0.3810926650        2.6805888936        3.5274232008
  C         2.2819292817        2.7627526054        5.5789541830
  H         2.6462377112        1.7665738209        6.1166400707
  H         2.3245592769        3.5981574825        6.2701976338
  H         1.1665370941        2.6736205516        5.6112402684
 Cu        19.9071780559        4.1229851881        6.9893611275
 Pb        13.3689883389        4.0379205818        6.4005036377
  O        20.7872117871        6.9451109022       10.4584890937
  H        20.7871543071        5.9764616319       10.5886532025
  H        21.0937541804        7.0691248627       11.4052229314
  O        18.5287332910        4.6223963771        9.2520854649
  H        19.5105036580        4.5995080723        9.1290685478
  H        18.2467292864        5.5137572826        9.4715836479
  O        15.0048427130        1.4917373738        7.6699047802
  H        14.8871682480        1.6518438608        8.6803744724
  H        15.0007123842        0.4593649743        7.5833809463
  O        12.2290799395        5.7208892185        8.3726222633
  H        12.0995848612        5.7445384237        9.3738806334
  H        12.1416263980        6.9118217335        8.0662009850
  O        19.4145853583        5.9252915698        7.0035236531
  H        19.6207218664        5.8475215391        7.9841084822
  H        19.8441975947        6.8698471138        6.7802549841
  O        21.1755236361        2.6880732695        6.6634026750
  H        22.1437717062        2.6566191433        6.7550172590
  H        20.9178974417        1.7251728335        6.2829328613
  O        17.9402657399        0.4154802366        4.8029824385
  H        18.1100552526       -0.7106100677        4.6006245835
  H        17.6008724328        0.4191242118        5.7632550762
  O        14.7871962216        5.8323337827        7.6187249218
  H        15.6146800243        5.7698015302        6.9851195060
  H        14.6439651564        6.8831925661        7.5646461580
  O        11.0441579789        1.5316483209        5.3503909299
  H        11.1627216317        0.4725682179        5.2427560953
  H        10.1679229933        1.6156264216        4.9134792439
  O        24.1705065312        4.5536511416        9.1568495743
  H        23.9150432987        4.3226652305        8.2223017488
  H        23.9020803254        5.5119663233        9.1905205602
  O         9.4019751822        4.5970864475        6.9550162519
  H         8.8342295150        4.5288998922        7.7839882508
  H         8.6555015645        4.9904183613        6.3865891160
  O        11.6840524408        8.1540127218        6.6821732476
  H        12.3455062462        8.9786997471        6.7426151302
  H        11.8111042308        7.1100276118        6.4856141775
  O        16.5106095889        5.9234605209        5.7948088908
  H        17.4795476789        5.7505184384        5.6224171248
  H        16.3709136300        6.9502499301        5.6549222241
  O        12.6818989223       -0.8345933567        7.7534442535
  H        11.6914125564       -0.8395140659        7.8937017533
  H        12.9327014672       -0.8170785327        8.7102614398
  O        19.3460290886        2.6883644956        9.1468878799
  H        19.5129341877        1.7017785258        8.8573572034
  H        20.2987698131        2.9060352848        9.1645214582
  O        20.3728351531        8.1340935058        5.4464612599
  H        19.9759683221        8.1184625596        4.5257254888
  H        20.8150814532        9.0519521888        5.3352123965
  O        14.3256654680        7.0080768145        3.1352486979
  H        15.1665473959        6.9922168369        2.6256684206
  H        14.3537120559        8.0610765072        3.4290131080
  O        11.5218037174        1.6253596602        8.8665971704
  H        11.3198161407        1.6136005166        9.8109588518
  H        10.6337537460        1.5461368361        8.4015934060
  O        14.2572530480        2.7406331991       10.7354796632
  H        14.0095571782        1.7322676993       10.6612780516
  H        15.2285269762        2.6980486840       10.8570924787
  O        16.2438160237        3.7265278743        9.1622556614
  H        17.1485244199        3.9897097632        9.3554706944
  H        15.6710963190        4.4929424734        8.9358531958
  O        14.2780544682        5.8326792450       10.6541239002
  H        13.8990715461        4.9254674416       10.5968427254
  H        14.7936804304        5.7962650157       11.4765382355
  O        21.4851811711        4.0797858557        9.7257694802
  H        21.5296039937        4.1167822048        8.6909544966
  H        22.1476215325        4.7459515084        9.8735569533
     166
 i =      182, time =       54.600, E =     -1044.0524805224
  C        27.7399402162        5.7611092127        6.3208094520
  O        27.9081675323        6.9954708875        6.7301706662
  O        28.6139507076        5.1084621557        5.6360232174
  C        26.4644198851        4.9974703733        6.5767280406
  H        26.4622144036        3.9849989304        6.1079956887
  H        26.2223026668        4.9075710754        7.6355807493
  C        25.3283973813        5.8771546252        5.8681127132
  H        24.3633837653        5.7905322672        6.3667745146
  H        25.6307559002        6.9314853760        6.0907792089
  C        25.3468139561        5.8138682565        4.3726734222
  H        26.3207254471        5.5706575919        4.1337992260
  C        25.0978518728        6.8599183624        3.2992664287
  O        24.7536474217        8.1063165558        3.3162510421
  O        25.3578216279        6.0017055413        2.0977917998
  C        24.4258869076        4.6228910693        3.8933613599
  H        24.4802533016        4.6582858884        2.7672589159
  H        24.8615643498        3.6155536732        4.1576673339
  C        22.9435239135        4.6873717789        4.3076159629
  H        22.6832671472        5.7469714264        4.0890923480
  C        22.8030534704        4.4313000955        5.8294894423
  O        21.9977661540        4.8336501609        6.6731254168
  O        23.6358009128        3.6042796175        6.2797521599
  C        21.8867021126        3.6934947011        3.3852868727
  H        22.4038579998        3.7235476001        2.4571893977
  H        21.7963363236        2.7459753121        3.9157105104
  C        20.5849351280        4.5983624563        3.2339412425
  H        20.4690508653        4.6977970582        4.3414719357
  C        20.8869425374        5.9245864413        2.4018295514
  O        21.4096595602        5.7959181892        1.2380253356
  O        20.2970877651        7.0014844052        2.6986308995
  C        19.0467754990        4.6486512769        2.7286614097
  H        18.9644098221        4.6987485370        1.5993359617
  H        18.6247173020        5.6452687777        3.1672166999
  C        18.4164849863        3.4700213350        3.2758277917
  H        19.0741961134        2.6951739925        2.7993672331
  C        18.4937096509        3.5699165537        4.7840211143
  O        18.2422096195        4.6370192102        5.3808063971
  O        18.5835195045        2.7224321904        5.7378213807
  C        16.8621925206        3.0549767559        3.2346420565
  H        16.6096067289        2.6739119118        2.2413625784
  H        16.5381257351        2.6888318136        4.2190369474
  C        16.1209930091        4.5160806913        3.1382089065
  H        16.7037206335        5.3943713150        3.4403269676
  C        15.8660355715        4.6398347543        1.5414557277
  O        16.3922075705        5.8041204683        1.2892611544
  O        15.4151755732        3.9453801990        0.6428769191
  C        14.8627065891        4.5999436747        4.0336457596
  H        15.2374470348        4.5684490844        5.1170123852
  H        14.5729321110        5.6219554888        4.1154296361
  C        14.3650825128        1.6097257999        3.6493195198
  O        14.4493955480        1.5419855081        2.5133868863
  O        14.4279862101        1.6054733791        4.8953853242
  C        13.8630352505        3.6071828649        3.6058894884
  H        13.9554314168        3.5914272684        2.4824803815
  C        12.3829177915        3.5321598826        3.9188086841
  H        12.0550665711        2.7486768572        3.2291738329
  H        11.9042123511        3.2622970944        4.8857393637
  C        11.6713068972        4.6128558257        3.3797922958
  H        11.7467053152        4.5763597867        2.2744161408
  C        11.9200225821        5.9136788970        4.0380350657
  O        12.4747089094        5.7164943736        5.2541810721
  O        11.5864235218        7.0118271824        3.5125975097
  C        10.1173787968        4.6570647203        3.5981685741
  H         9.7641101396        4.5335271321        4.6188000477
  H         9.8586661265        5.7301368380        3.3710547697
  C         9.4762621582        3.6790946178        2.6368601774
  H         9.9184722949        2.7307424978        2.9089070529
  C         9.9557789219        3.7487262913        1.1597358496
  O         9.7112862759        2.7335617754        0.4425057058
  O        10.5643654414        4.7732344199        0.7773678539
  C         7.9446384477        3.5930895545        2.6864376570
  H         7.6391154444        4.3689094443        2.0050958386
  H         7.4908116912        2.6839079230        2.2291063569
  C         7.2593643009        3.9243700749        4.1143579952
  H         7.7276777194        3.3843832861        4.8609051545
  C         7.3111009059        5.5151405701        4.1607119460
  O         6.9741214008        5.8630456630        3.0203910766
  O         7.6999281221        5.8243744633        5.3490410344
  C         5.7158854055        3.6763133444        4.1471399071
  H         5.3191161876        4.1459680420        3.2459629388
  H         5.2826730633        4.4586872191        4.9021284605
  C         5.2546402078        2.2607342943        4.3892837888
  H         5.9450179979        1.5897733169        3.8585546843
  C         5.4297036101        1.6622175426        5.8422310479
  O         5.9007376703        2.6696584227        6.5485239442
  O         5.1971972098        0.4020771326        6.0266014835
  C         3.9367075956        1.6345771428        3.8145750079
  H         3.9544796891        1.5826213589        2.6402019937
  H         3.8054739944        0.4739188625        4.0888201888
  C         2.7628450187        2.7838736567        4.1269753010
  H         3.3188755208        3.6870286919        3.7779946767
  C         1.5102053410        2.8293629498        3.0968395460
  O         1.9755833980        3.3362571829        2.0128880945
  O         0.3803746503        2.6831772706        3.5247846938
  C         2.2803919444        2.7618264683        5.5776037587
  H         2.6457602733        1.7692642983        6.1101257444
  H         2.3250931070        3.5936637440        6.2726759612
  H         1.1647174163        2.6798783380        5.6093584850
 Cu        19.9069285104        4.1205542979        6.9884220957
 Pb        13.3691371717        4.0386362394        6.4007192503
  O        20.7861944422        6.9477030282       10.4566884739
  H        20.7887700177        5.9753805174       10.5901979268
  H        21.1007050348        7.0754002036       11.3978990616
  O        18.5258427336        4.6238150698        9.2585032881
  H        19.5123034758        4.6027558822        9.1285324893
  H        18.2496578012        5.5164385134        9.4761750319
  O        15.0059620170        1.4870576612        7.6701268178
  H        14.8957689354        1.6449738951        8.6730385846
  H        15.0047522775        0.4600247875        7.5915545055
  O        12.2316095029        5.7249937386        8.3727537691
  H        12.0948965700        5.7495884034        9.3781060969
  H        12.1475223746        6.9092242900        8.0671967383
  O        19.4118810372        5.9265276197        7.0028443699
  H        19.6145969546        5.8272948085        7.9796998208
  H        19.8382043465        6.8761833760        6.7953021200
  O        21.1760385386        2.6886709718        6.6592831715
  H        22.1396942681        2.6560016057        6.7564276748
  H        20.9256544096        1.7261691602        6.2739104167
  O        17.9376418785        0.4163096044        4.8003668951
  H        18.1084891499       -0.7065059277        4.5947879617
  H        17.6089034475        0.4149452344        5.7611931335
  O        14.7871608835        5.8319387443        7.6178657077
  H        15.6153465814        5.7712437844        6.9799590946
  H        14.6455355498        6.8865172247        7.5600331914
  O        11.0414305455        1.5283515267        5.3539130282
  H        11.1580996678        0.4829198025        5.2473877040
  H        10.1688894376        1.6123191583        4.9130827517
  O        24.1714292664        4.5499108847        9.1578348023
  H        23.9180747364        4.3174092240        8.2200649555
  H        23.9116932087        5.5082564249        9.1926497663
  O         9.3989942959        4.6002698744        6.9578319862
  H         8.8405452577        4.5450121045        7.8101648930
  H         8.6629799205        4.9897180775        6.3817038195
  O        11.6849208410        8.1525593192        6.6855249554
  H        12.3424419043        8.9795473726        6.7460365369
  H        11.8138643353        7.1016982890        6.4923278987
  O        16.5104463774        5.9259780806        5.7949781556
  H        17.4771053976        5.7456166739        5.6197611631
  H        16.3696149097        6.9510878046        5.6469557506
  O        12.6850728345       -0.8280364608        7.7572316626
  H        11.6828473161       -0.8392020837        7.9048059200
  H        12.9474686570       -0.8079357317        8.7080548031
  O        19.3475700776        2.6881365580        9.1466727508
  H        19.5071564265        1.7023146475        8.8631396985
  H        20.2923436900        2.9073791783        9.1688760519
  O        20.3728600418        8.1342555182        5.4476551749
  H        19.9737316238        8.1193333369        4.5266036467
  H        20.8083966615        9.0455789590        5.3330106962
  O        14.3281055793        7.0074364625        3.1331019193
  H        15.1701130999        6.9958900044        2.6274037164
  H        14.3497868692        8.0686531907        3.4226820740
  O        11.5166868644        1.6247008215        8.8659766104
  H        11.3080324025        1.6171320335        9.8074088356
  H        10.6345232781        1.5468615418        8.3957735186
  O        14.2578542738        2.7380360986       10.7405180923
  H        14.0132385961        1.7322168320       10.6744611845
  H        15.2367426291        2.7049347167       10.8588642076
  O        16.2443917270        3.7236088533        9.1598927914
  H        17.1473396290        3.9880044753        9.3589608428
  H        15.6700338571        4.4815872266        8.9432506958
  O        14.2774145434        5.8267050725       10.6571832913
  H        13.9015571743        4.9258857206       10.6136187201
  H        14.7979470841        5.7917733226       11.4771627707
  O        21.4848967783        4.0812281634        9.7268941621
  H        21.5179597379        4.1187162722        8.6911612312
  H        22.1461840880        4.7549178914        9.8638667734
     166
 i =      183, time =       54.900, E =     -1044.0562957746
  C        27.7393071972        5.7610607447        6.3201585877
  O        27.9032573509        6.9954383967        6.7278196134
  O        28.6185857866        5.1057538543        5.6368317126
  C        26.4629903148        4.9945578734        6.5750259660
  H        26.4715803354        3.9889925991        6.1028135814
  H        26.2293358375        4.9061158708        7.6369142659
  C        25.3304397658        5.8780682654        5.8689814262
  H        24.3628542621        5.7979609884        6.3729335584
  H        25.6331279922        6.9231695398        6.0926121741
  C        25.3446928564        5.8118822388        4.3744704562
  H        26.3128617420        5.5605633565        4.1377118558
  C        25.0978803138        6.8573054560        3.2963543041
  O        24.7560217823        8.1077382570        3.3115147496
  O        25.3579631388        6.0060584841        2.1029586516
  C        24.4275209844        4.6209046255        3.8927901312
  H        24.4823620354        4.6569663165        2.7693777215
  H        24.8747783195        3.6108208476        4.1654513243
  C        22.9441331664        4.6861758253        4.3052993457
  H        22.6876824496        5.7430452461        4.0812308092
  C        22.8043996295        4.4281800636        5.8332252981
  O        21.9966425979        4.8328211628        6.6736913651
  O        23.6417782190        3.6037779959        6.2806527340
  C        21.8869741564        3.6921300718        3.3822139067
  H        22.4088407817        3.7163312056        2.4458086767
  H        21.7963630890        2.7501521747        3.9279393854
  C        20.5837568348        4.5945402549        3.2343614124
  H        20.4654378743        4.6927432607        4.3462478982
  C        20.8878611585        5.9219970562        2.4022390675
  O        21.4122105780        5.7964612206        1.2401921640
  O        20.2950226160        7.0014654354        2.6974298302
  C        19.0475484444        4.6519542839        2.7284768772
  H        18.9722578838        4.7047717583        1.5994772660
  H        18.6347294096        5.6315117450        3.1666751639
  C        18.4139884967        3.4697232444        3.2735063413
  H        19.0713964423        2.6970121727        2.7988116342
  C        18.4918105657        3.5749640355        4.7856944159
  O        18.2423214565        4.6388426934        5.3796453334
  O        18.5851922656        2.7235193024        5.7370988265
  C        16.8598327296        3.0520132172        3.2328446748
  H        16.6108750730        2.6715630419        2.2350286473
  H        16.5342958070        2.6863963141        4.2231648850
  C        16.1172319772        4.5184138479        3.1375590710
  H        16.6920602114        5.3951732734        3.4333774528
  C        15.8648651467        4.6426474986        1.5408444030
  O        16.3927598287        5.8024356881        1.2827398690
  O        15.4181552092        3.9443878148        0.6439460943
  C        14.8632469970        4.5986029324        4.0330255864
  H        15.2440687952        4.5633048769        5.1106597578
  H        14.5806740205        5.6191553072        4.1220439804
  C        14.3681447169        1.6072259273        3.6486612464
  O        14.4516780138        1.5486824639        2.5130051802
  O        14.4277630771        1.6021853013        4.8895784007
  C        13.8637672825        3.6086027521        3.6045232457
  H        13.9517971889        3.5852073016        2.4890396328
  C        12.3834550017        3.5338594018        3.9187037947
  H        12.0611456761        2.7452947957        3.2330028477
  H        11.9028806504        3.2582216847        4.8815882550
  C        11.6716167701        4.6125840509        3.3807159070
  H        11.7462512652        4.5749896001        2.2769582149
  C        11.9213723783        5.9153703959        4.0381445189
  O        12.4757395952        5.7175256953        5.2520800653
  O        11.5879949407        7.0113290714        3.5114936348
  C        10.1171908004        4.6561272163        3.5998688126
  H         9.7582364589        4.5371194542        4.6210598462
  H         9.8611274661        5.7300966779        3.3720565303
  C         9.4764742241        3.6818858487        2.6363352842
  H         9.9214376136        2.7282076762        2.9066577148
  C         9.9550992069        3.7460550358        1.1580417747
  O         9.7094663846        2.7368097459        0.4393350803
  O        10.5667011768        4.7708498499        0.7770602352
  C         7.9422795745        3.5926103196        2.6828166399
  H         7.6286463030        4.3647027293        1.9998921103
  H         7.4929383447        2.6831794694        2.2367308004
  C         7.2562623331        3.9245340494        4.1137814235
  H         7.7327850160        3.3786304519        4.8582243890
  C         7.3103283556        5.5154916764        4.1621848324
  O         6.9731071615        5.8635234188        3.0211986971
  O         7.7001687840        5.8242528864        5.3504585167
  C         5.7152903361        3.6775691771        4.1500012790
  H         5.3171609688        4.1448037472        3.2430639467
  H         5.2894039341        4.4550423581        4.9032194218
  C         5.2537658933        2.2589600629        4.3897668724
  H         5.9411678586        1.5921898478        3.8589072761
  C         5.4304162883        1.6625859946        5.8427938177
  O         5.8982924787        2.6721481322        6.5497279322
  O         5.1988571350        0.4021923932        6.0267013586
  C         3.9328775009        1.6318914209        3.8153892749
  H         3.9503907648        1.5854596292        2.6384790152
  H         3.8114093304        0.4781832975        4.0854460379
  C         2.7625761258        2.7858014511        4.1234875446
  H         3.3202802409        3.6838263583        3.7676156258
  C         1.5093688637        2.8322469700        3.0952746995
  O         1.9722873728        3.3343905633        2.0136038201
  O         0.3798438954        2.6850575427        3.5218873886
  C         2.2780684260        2.7610842264        5.5758801365
  H         2.6472892064        1.7698208679        6.1020890000
  H         2.3272431150        3.5901338797        6.2758322274
  H         1.1607374449        2.6861722641        5.6061148431
 Cu        19.9065545447        4.1179817906        6.9877013037
 Pb        13.3693472429        4.0393221586        6.4009382367
  O        20.7857461615        6.9504652433       10.4550021990
  H        20.7903377505        5.9720538708       10.5916953049
  H        21.1077291359        7.0821471905       11.3905957324
  O        18.5230503619        4.6245479964        9.2651540045
  H        19.5136782448        4.6062358672        9.1289034456
  H        18.2519845483        5.5222977688        9.4835289958
  O        15.0073186706        1.4827812516        7.6705877466
  H        14.9015943989        1.6363744252        8.6637722220
  H        15.0109926636        0.4607295640        7.5988930674
  O        12.2337361827        5.7298199487        8.3732910617
  H        12.0895721400        5.7537859372        9.3809938517
  H        12.1522338819        6.9071485469        8.0675257729
  O        19.4093164736        5.9279690396        7.0023532008
  H        19.6070298295        5.8072591180        7.9751439470
  H        19.8321918321        6.8814347738        6.8123329340
  O        21.1763379779        2.6895177905        6.6553962825
  H        22.1371979024        2.6561421905        6.7576689389
  H        20.9355001014        1.7271280574        6.2681033839
  O        17.9351328793        0.4168348096        4.7980231708
  H        18.1085211193       -0.7011820209        4.5936206603
  H        17.6192433599        0.4092268868        5.7600988436
  O        14.7878881067        5.8318300768        7.6167189179
  H        15.6137827358        5.7732158327        6.9731611866
  H        14.6476128103        6.8878563684        7.5534773875
  O        11.0388262923        1.5244815041        5.3572953117
  H        11.1528894627        0.4943268373        5.2522616012
  H        10.1684418107        1.6083615085        4.9105990265
  O        24.1725699851        4.5468384919        9.1577633312
  H        23.9219526253        4.3123354299        8.2156360081
  H        23.9225569447        5.5039098517        9.1931708232
  O         9.3962820155        4.6028049766        6.9605288470
  H         8.8482694586        4.5627121804        7.8355705461
  H         8.6715779826        4.9893052474        6.3768457873
  O        11.6856544385        8.1507744936        6.6893007886
  H        12.3403047846        8.9794718316        6.7514250039
  H        11.8146275135        7.0950205013        6.4969533625
  O        16.5108894084        5.9278558571        5.7951811684
  H        17.4754555409        5.7386500162        5.6155395051
  H        16.3680270251        6.9519155022        5.6387212412
  O        12.6874894768       -0.8208202789        7.7610219748
  H        11.6740772486       -0.8376032281        7.9153843436
  H        12.9620400866       -0.8024703619        8.7069317678
  O        19.3488095817        2.6878283766        9.1465351085
  H        19.5011143185        1.7042346651        8.8688077098
  H        20.2859908535        2.9072009982        9.1707430498
  O        20.3725908401        8.1346624182        5.4487011389
  H        19.9726361272        8.1200151664        4.5274502932
  H        20.8028444539        9.0394449515        5.3318210924
  O        14.3309415673        7.0067928175        3.1307928581
  H        15.1759750434        6.9987767916        2.6263078121
  H        14.3456804475        8.0736634457        3.4130499487
  O        11.5119274370        1.6237722073        8.8652097932
  H        11.2955905218        1.6222289204        9.8046532991
  H        10.6388145943        1.5473929707        8.3902672529
  O        14.2588869482        2.7350111915       10.7457129311
  H        14.0185479541        1.7326205693       10.6857932902
  H        15.2435913854        2.7118052743       10.8605724519
  O        16.2455684308        3.7201323041        9.1574950360
  H        17.1451743534        3.9853524736        9.3604790095
  H        15.6703814077        4.4721981263        8.9511027437
  O        14.2767045013        5.8212113977       10.6597018622
  H        13.9042353812        4.9248072249       10.6267538992
  H        14.8017575712        5.7863146181       11.4802439668
  O        21.4845244112        4.0834278437        9.7273389926
  H        21.5086743214        4.1225633294        8.6940058132
  H        22.1460956654        4.7653656545        9.8558727417
     166
 i =      184, time =       55.200, E =     -1044.0602246588
  C        27.7395770961        5.7611672567        6.3194192933
  O        27.8984775414        6.9946465101        6.7258258230
  O        28.6232515241        5.1030401695        5.6376141152
  C        26.4622419396        4.9919125694        6.5733885974
  H        26.4838316337        3.9934091840        6.0979758035
  H        26.2344085411        4.9040017853        7.6389350130
  C        25.3326753558        5.8795236008        5.8689202575
  H        24.3620626713        5.8045764604        6.3780902442
  H        25.6346465460        6.9177753808        6.0952783657
  C        25.3428131928        5.8104469186        4.3752119640
  H        26.3071794716        5.5506904088        4.1400402668
  C        25.0981857298        6.8548957626        3.2934170645
  O        24.7583705791        8.1089761281        3.3068507994
  O        25.3582145839        6.0104586902        2.1080736662
  C        24.4294794788        4.6195834423        3.8921651492
  H        24.4852734051        4.6577418417        2.7742240836
  H        24.8838087920        3.6102286780        4.1716809729
  C        22.9446714450        4.6853621289        4.3029826077
  H        22.6942726485        5.7369607252        4.0760482138
  C        22.8068333278        4.4251836362        5.8366371616
  O        21.9954895554        4.8315294456        6.6743069596
  O        23.6474407258        3.6037402831        6.2816811991
  C        21.8876239923        3.6911312506        3.3795387356
  H        22.4121102277        3.7075013605        2.4325805060
  H        21.7981001415        2.7541027471        3.9415598315
  C        20.5830446984        4.5918443905        3.2347119012
  H        20.4615995815        4.6885050662        4.3550717207
  C        20.8888358188        5.9192663474        2.4019109151
  O        21.4145610907        5.7966600692        1.2421390913
  O        20.2935748845        7.0009329599        2.6958528946
  C        19.0475334832        4.6549635058        2.7285034003
  H        18.9795973583        4.7118781726        1.6017392152
  H        18.6441892491        5.6181764369        3.1643044431
  C        18.4113997066        3.4698132441        3.2716944100
  H        19.0658480902        2.6960299521        2.7973955986
  C        18.4891290584        3.5796390597        4.7872377694
  O        18.2427026113        4.6411069766        5.3786371977
  O        18.5866039515        2.7245500653        5.7366807075
  C        16.8572585318        3.0494323573        3.2313204849
  H        16.6104396281        2.6666634681        2.2285365476
  H        16.5310752781        2.6852468618        4.2255545179
  C        16.1137006964        4.5209694016        3.1364430645
  H        16.6817251517        5.3953960183        3.4265910355
  C        15.8636666334        4.6454339563        1.5397770365
  O        16.3935766504        5.8007557723        1.2765786911
  O        15.4204879477        3.9430325957        0.6445263775
  C        14.8632849810        4.5963594794        4.0322324226
  H        15.2528195741        4.5583188801        5.1045344369
  H        14.5882161954        5.6167980173        4.1249687690
  C        14.3710989702        1.6057840241        3.6485485797
  O        14.4537883766        1.5555225010        2.5123697552
  O        14.4280702889        1.5982608767        4.8832222297
  C        13.8648713731        3.6105441299        3.6027968685
  H        13.9504049576        3.5772960294        2.4943992652
  C        12.3836258414        3.5358701009        3.9186474031
  H        12.0661717682        2.7428432662        3.2350288150
  H        11.9014822106        3.2551855369        4.8773773467
  C        11.6718848009        4.6125617631        3.3819751293
  H        11.7427451558        4.5756238647        2.2779801860
  C        11.9233382192        5.9168944648        4.0383986362
  O        12.4776101122        5.7184919130        5.2492203505
  O        11.5898593837        7.0106617073        3.5104450403
  C        10.1172540694        4.6547247449        3.6015143814
  H         9.7527433177        4.5379956587        4.6250008132
  H         9.8626113658        5.7274692883        3.3711643595
  C         9.4767576483        3.6840665375        2.6360299075
  H         9.9232790765        2.7233606815        2.9045581517
  C         9.9545080069        3.7440715804        1.1562271863
  O         9.7078972455        2.7396785788        0.4354486915
  O        10.5695087423        4.7686935390        0.7769346802
  C         7.9402986854        3.5921677923        2.6797618922
  H         7.6176592632        4.3633049130        1.9954664865
  H         7.4976138281        2.6829502329        2.2449396449
  C         7.2527250598        3.9255440276        4.1126328779
  H         7.7392126300        3.3736932009        4.8559900311
  C         7.3097466304        5.5156483877        4.1627911909
  O         6.9712302305        5.8639500197        3.0219181323
  O         7.7004482948        5.8245545134        5.3511099042
  C         5.7143530583        3.6788680984        4.1525666582
  H         5.3148350755        4.1447374999        3.2376476015
  H         5.2942021236        4.4493990562        4.9024689799
  C         5.2525821313        2.2574114341        4.3895395751
  H         5.9352307956        1.5943466482        3.8540831597
  C         5.4307775891        1.6631225803        5.8431433015
  O         5.8958676586        2.6746356462        6.5509560232
  O         5.2003644053        0.4023339660        6.0269826957
  C         3.9293995052        1.6289631756        3.8163460093
  H         3.9451327295        1.5901210667        2.6404447948
  H         3.8190254999        0.4800968200        4.0811870137
  C         2.7628239949        2.7876631238        4.1202502884
  H         3.3211761668        3.6789659768        3.7568946466
  C         1.5084685062        2.8351201942        3.0933485329
  O         1.9698793957        3.3323297418        2.0142828769
  O         0.3793046086        2.6873105935        3.5194435641
  C         2.2749902645        2.7598702854        5.5749378477
  H         2.6459669000        1.7704062429        6.0945394009
  H         2.3309586830        3.5870685248        6.2784412976
  H         1.1606138379        2.6942595677        5.6002359413
 Cu        19.9064472743        4.1155158511        6.9866283193
 Pb        13.3695743574        4.0399976357        6.4010531717
  O        20.7848546828        6.9535263927       10.4527594188
  H        20.7902727344        5.9681062836       10.5941289495
  H        21.1141424795        7.0847094039       11.3853147876
  O        18.5199403321        4.6251333137        9.2712205549
  H        19.5127311189        4.6110790123        9.1312041637
  H        18.2510324012        5.5282082198        9.4931479513
  O        15.0091977465        1.4789317983        7.6716451138
  H        14.9090873552        1.6246017089        8.6539044280
  H        15.0194919110        0.4600873059        7.6083849101
  O        12.2357174788        5.7346383628        8.3742979196
  H        12.0865575113        5.7623674443        9.3838450133
  H        12.1563746316        6.9074051068        8.0692120277
  O        19.4065055077        5.9286223166        7.0017910704
  H        19.5986220188        5.7872725317        7.9713185686
  H        19.8263079703        6.8816983774        6.8293353627
  O        21.1768928944        2.6899325660        6.6513022678
  H        22.1385832032        2.6570808086        6.7590669118
  H        20.9449722465        1.7283863712        6.2648020156
  O        17.9320034162        0.4164311779        4.7952394701
  H        18.1106060352       -0.6959178920        4.5932393976
  H        17.6256271168        0.4036925683        5.7584361620
  O        14.7884322054        5.8318179730        7.6157182647
  H        15.6143824411        5.7742191656        6.9681768973
  H        14.6470495958        6.8889017716        7.5490455263
  O        11.0364623572        1.5205768261        5.3601891467
  H        11.1503738096        0.5042621895        5.2583940461
  H        10.1705610096        1.6025986194        4.9068738188
  O        24.1734239428        4.5435070593        9.1577245155
  H        23.9256864501        4.3073660001        8.2127768835
  H        23.9360095287        5.4993541957        9.1920556196
  O         9.3939155940        4.6050785632        6.9640463856
  H         8.8582296185        4.5800174994        7.8606391479
  H         8.6804203468        4.9876159611        6.3697533178
  O        11.6865042743        8.1487817640        6.6925797352
  H        12.3374298092        8.9780679501        6.7560289060
  H        11.8152638588        7.0913004472        6.5024279714
  O        16.5106140842        5.9290463162        5.7958544237
  H        17.4766924732        5.7317923818        5.6103031776
  H        16.3663637184        6.9521274681        5.6317792200
  O        12.6901566827       -0.8136968348        7.7648089146
  H        11.6676167712       -0.8365593248        7.9263912973
  H        12.9787164964       -0.7959416581        8.7045127926
  O        19.3501526969        2.6877904453        9.1464802386
  H        19.4961713297        1.7079835746        8.8756435719
  H        20.2820658523        2.9080816176        9.1732565790
  O        20.3723019278        8.1356951226        5.4492518186
  H        19.9738625177        8.1200263812        4.5290235768
  H        20.7978010209        9.0319330847        5.3300720380
  O        14.3337980745        7.0062223899        3.1284437224
  H        15.1806326531        7.0018623457        2.6232791922
  H        14.3388508856        8.0779576003        3.4027044954
  O        11.5069784282        1.6224002009        8.8652760119
  H        11.2839928908        1.6281053442        9.8031611542
  H        10.6436377214        1.5481128611        8.3865280380
  O        14.2594496557        2.7312085549       10.7504886979
  H        14.0254121243        1.7317249783       10.6965651440
  H        15.2505628647        2.7200297602       10.8607749997
  O        16.2462196658        3.7161376073        9.1549093380
  H        17.1434294990        3.9859528477        9.3651803710
  H        15.6712845207        4.4629571299        8.9609920697
  O        14.2762118149        5.8156389473       10.6620754071
  H        13.9083393624        4.9170012472       10.6387323391
  H        14.8039512803        5.7804693802       11.4861496883
  O        21.4836998729        4.0855151016        9.7282285624
  H        21.4978681744        4.1277444234        8.6990043200
  H        22.1475776218        4.7761595212        9.8480822665
     166
 i =      185, time =       55.500, E =     -1044.0629078680
  C        27.7400214110        5.7608090353        6.3178812396
  O        27.8939183406        6.9941171683        6.7238010363
  O        28.6279360550        5.1002944904        5.6381505726
  C        26.4621672378        4.9895565733        6.5718713782
  H        26.4954856048        3.9972941503        6.0944426485
  H        26.2372816413        4.9026510405        7.6414310625
  C        25.3357828366        5.8812385583        5.8695101167
  H        24.3605911041        5.8098151970        6.3831821101
  H        25.6374639398        6.9125997462        6.0962049472
  C        25.3409685931        5.8087251014        4.3758184347
  H        26.3041863081        5.5393038519        4.1415524811
  C        25.0985809245        6.8523264365        3.2899691250
  O        24.7606279434        8.1104844572        3.3018087048
  O        25.3586585286        6.0154737842        2.1133935326
  C        24.4324732256        4.6177689113        3.8916388994
  H        24.4879161089        4.6567011802        2.7787379529
  H        24.8908447377        3.6077620249        4.1807459431
  C        22.9454573771        4.6845516834        4.3004893558
  H        22.7001090351        5.7299357889        4.0718835222
  C        22.8097059115        4.4221288328        5.8394337403
  O        21.9945932815        4.8307607881        6.6752349486
  O        23.6536492838        3.6035846526        6.2827879952
  C        21.8877283377        3.6909225264        3.3775885950
  H        22.4137625715        3.6958926461        2.4185302455
  H        21.7997041333        2.7576803474        3.9541603356
  C        20.5826837904        4.5897526648        3.2349270217
  H        20.4584675104        4.6840664303        4.3611421191
  C        20.8895176537        5.9161691418        2.4015082931
  O        21.4164513631        5.7971252770        1.2436640558
  O        20.2924021163        7.0003691821        2.6943587014
  C        19.0482790137        4.6563072319        2.7280928673
  H        18.9849816241        4.7175601478        1.6044247040
  H        18.6543930748        5.6030366835        3.1611143862
  C        18.4093046785        3.4695734953        3.2700359772
  H        19.0616827051        2.6949833538        2.7950972375
  C        18.4871459954        3.5843099244        4.7880401251
  O        18.2426249643        4.6438082889        5.3776182793
  O        18.5875191493        2.7252929490        5.7360859782
  C        16.8548375994        3.0479227959        3.2298595461
  H        16.6098356792        2.6613236030        2.2222443240
  H        16.5294912993        2.6851850892        4.2253309876
  C        16.1104568343        4.5234651335        3.1355296686
  H        16.6717084162        5.3966289202        3.4248788437
  C        15.8625563707        4.6477153226        1.5390128478
  O        16.3940276974        5.7989867451        1.2700045760
  O        15.4229699440        3.9408897408        0.6452411894
  C        14.8632040476        4.5945686891        4.0315037776
  H        15.2595816610        4.5558290425        5.0981336331
  H        14.5935974243        5.6172684356        4.1269420314
  C        14.3733841347        1.6050806938        3.6487577539
  O        14.4559801791        1.5619145490        2.5112493921
  O        14.4281681407        1.5937151442        4.8773667442
  C        13.8661257837        3.6131913687        3.6010766630
  H        13.9510574047        3.5689155137        2.5008971053
  C        12.3837581255        3.5376985121        3.9186317952
  H        12.0727393526        2.7433239974        3.2384419806
  H        11.8978497042        3.2526552751        4.8728301733
  C        11.6716793168        4.6125934912        3.3830147614
  H        11.7374318384        4.5763992179        2.2787168540
  C        11.9251245877        5.9182952651        4.0383143437
  O        12.4797319810        5.7198026543        5.2462503634
  O        11.5913272166        7.0097586417        3.5095480099
  C        10.1166896492        4.6528414339        3.6034315319
  H         9.7496989561        4.5413418268        4.6274580779
  H         9.8624472685        5.7223181418        3.3703295382
  C         9.4766966827        3.6861681714        2.6356229120
  H         9.9241416552        2.7192907437        2.9032447052
  C         9.9535252277        3.7425627629        1.1553507756
  O         9.7061631068        2.7425138671        0.4319990560
  O        10.5722416652        4.7668672904        0.7768004935
  C         7.9385590803        3.5914998237        2.6759184147
  H         7.6049018284        4.3625923967        1.9891429628
  H         7.4983172675        2.6836914147        2.2557829393
  C         7.2497814887        3.9264084809        4.1112047761
  H         7.7451756035        3.3698914349        4.8561719621
  C         7.3088260344        5.5154464698        4.1640064494
  O         6.9691842039        5.8637198108        3.0224643972
  O         7.7005375280        5.8248470272        5.3513949964
  C         5.7133075409        3.6802037001        4.1545140664
  H         5.3125204988        4.1428397677        3.2330560005
  H         5.2994923944        4.4428158501        4.9002288357
  C         5.2510894280        2.2557129408        4.3891747436
  H         5.9292637569        1.5961966122        3.8503465177
  C         5.4316168358        1.6644566267        5.8438348946
  O         5.8936209552        2.6769813092        6.5522375335
  O         5.2020354580        0.4018162564        6.0269624884
  C         3.9265147279        1.6265411503        3.8164087077
  H         3.9409638521        1.5948515165        2.6430751087
  H         3.8258718939        0.4816908741        4.0788027251
  C         2.7622537931        2.7886407947        4.1170015907
  H         3.3218380014        3.6740907139        3.7468392157
  C         1.5080785727        2.8386236632        3.0922403917
  O         1.9668930804        3.3311213359        2.0148342008
  O         0.3790276858        2.6893740736        3.5173829713
  C         2.2722309237        2.7589188318        5.5749304018
  H         2.6414587038        1.7720521106        6.0852549895
  H         2.3348137075        3.5864065238        6.2837966494
  H         1.1607553953        2.7011861236        5.5940292774
 Cu        19.9068009934        4.1133951070        6.9857921689
 Pb        13.3695517634        4.0408335136        6.4012671333
  O        20.7838564553        6.9565077488       10.4502285180
  H        20.7879368319        5.9652519581       10.5959082258
  H        21.1224674239        7.0855012114       11.3817186601
  O        18.5167718676        4.6257930698        9.2774417320
  H        19.5114852669        4.6130567706        9.1326386378
  H        18.2506967669        5.5333248967        9.5022903707
  O        15.0107824728        1.4751151326        7.6729647991
  H        14.9153786635        1.6139474565        8.6430578809
  H        15.0277055283        0.4609687456        7.6175678376
  O        12.2374130409        5.7397610638        8.3748675825
  H        12.0862021278        5.7709339722        9.3834369912
  H        12.1600151043        6.9036838729        8.0726642845
  O        19.4033039256        5.9289833588        7.0007830154
  H        19.5933454057        5.7692493545        7.9681775907
  H        19.8199682290        6.8802648624        6.8422465079
  O        21.1770951816        2.6903029101        6.6472935874
  H        22.1387530470        2.6607684564        6.7614434127
  H        20.9521965361        1.7306702443        6.2620089430
  O        17.9285671508        0.4154307227        4.7927827789
  H        18.1122483345       -0.6915597732        4.5915984985
  H        17.6309237621        0.3996756394        5.7559044331
  O        14.7893751289        5.8316460196        7.6147601368
  H        15.6140001711        5.7753747319        6.9618951469
  H        14.6461065650        6.8872628223        7.5463224338
  O        11.0343116800        1.5169289197        5.3627144996
  H        11.1469824450        0.5096171968        5.2633386485
  H        10.1752743801        1.5929744274        4.9041719738
  O        24.1744349930        4.5400135258        9.1579369911
  H        23.9287998411        4.3024218190        8.2063851668
  H        23.9483096651        5.4944801354        9.1937800027
  O         9.3915072478        4.6071864089        6.9675184890
  H         8.8701479437        4.5969997206        7.8842992373
  H         8.6878969650        4.9872616605        6.3602403762
  O        11.6873329717        8.1468727655        6.6966298209
  H        12.3349555412        8.9784621424        6.7586609429
  H        11.8153859837        7.0862505030        6.5069914601
  O        16.5110892334        5.9301176195        5.7971838259
  H        17.4770432477        5.7232125087        5.6053769300
  H        16.3647331503        6.9510026803        5.6268516223
  O        12.6922231837       -0.8064181841        7.7684735278
  H        11.6661899534       -0.8341745206        7.9358477380
  H        12.9944284024       -0.7876747910        8.7033921800
  O        19.3515017271        2.6879163064        9.1463352953
  H        19.4921472547        1.7078791232        8.8810065836
  H        20.2789680493        2.9111441768        9.1768116353
  O        20.3717024594        8.1366201657        5.4500604339
  H        19.9746997519        8.1205547900        4.5336984856
  H        20.7905129828        9.0251531978        5.3291918835
  O        14.3366945768        7.0053611161        3.1261636153
  H        15.1832415390        7.0038748245        2.6184062333
  H        14.3290093074        8.0849132237        3.3932473235
  O        11.5023313730        1.6207707643        8.8654768301
  H        11.2746246434        1.6345167466        9.8031860861
  H        10.6481109112        1.5512320485        8.3832617484
  O        14.2593009417        2.7269518351       10.7558041349
  H        14.0337115109        1.7295113300       10.7070408553
  H        15.2548185299        2.7282413714       10.8637113970
  O        16.2466408186        3.7122701410        9.1520843937
  H        17.1452453406        3.9838375274        9.3687570832
  H        15.6711915637        4.4570355638        8.9706092972
  O        14.2757869605        5.8101290804       10.6646616673
  H        13.9099688188        4.9075340659       10.6512106083
  H        14.8076314498        5.7733025795       11.4890917807
  O        21.4828975984        4.0879685523        9.7288504630
  H        21.4888882156        4.1311315108        8.7060298729
  H        22.1522744961        4.7865396654        9.8399456508
     166
 i =      186, time =       55.800, E =     -1044.0642977956
  C        27.7407977399        5.7610636834        6.3162794922
  O        27.8894595054        6.9928922561        6.7214373869
  O        28.6321940333        5.0975735613        5.6388774159
  C        26.4618220157        4.9872504122        6.5692875349
  H        26.5098950755        4.0031361303        6.0926483800
  H        26.2399734410        4.9005519427        7.6475634345
  C        25.3390626584        5.8827177685        5.8698624349
  H        24.3610294019        5.8154794442        6.3868052493
  H        25.6400734570        6.9070434037        6.0997438683
  C        25.3392087885        5.8069203950        4.3762791558
  H        26.3048960621        5.5284863515        4.1428708647
  C        25.0990726899        6.8500428942        3.2862464236
  O        24.7631840766        8.1128513561        3.2968564602
  O        25.3594693288        6.0201587064        2.1189553545
  C        24.4361396732        4.6156437592        3.8914869814
  H        24.4914671194        4.6559901266        2.7817780703
  H        24.8974745995        3.6048974789        4.1885023312
  C        22.9461362847        4.6832422252        4.2981673609
  H        22.7042715669        5.7223442257        4.0653126873
  C        22.8125376099        4.4187423814        5.8424335919
  O        21.9937750222        4.8295052844        6.6763059699
  O        23.6600966680        3.6038099090        6.2835803028
  C        21.8885713918        3.6910212594        3.3755136015
  H        22.4167888442        3.6851956308        2.4055661453
  H        21.7991738343        2.7602639498        3.9671332089
  C        20.5824345241        4.5877867751        3.2352419548
  H        20.4535692226        4.6817665931        4.3668670874
  C        20.8908079140        5.9127583142        2.4009878452
  O        21.4180460852        5.7980117347        1.2445420924
  O        20.2917455191        7.0002403591        2.6926473819
  C        19.0491840277        4.6581198695        2.7272652597
  H        18.9896442078        4.7218726957        1.6090388683
  H        18.6642668618        5.5891799858        3.1561937307
  C        18.4061003959        3.4690302300        3.2685807474
  H        19.0568873323        2.6930890727        2.7919995291
  C        18.4852429840        3.5895534381        4.7885042280
  O        18.2425847198        4.6460268968        5.3764923716
  O        18.5879886687        2.7259338776        5.7354866969
  C        16.8512310950        3.0466433553        3.2287279770
  H        16.6082881714        2.6540922351        2.2172320028
  H        16.5279879423        2.6839533673        4.2248956388
  C        16.1066211790        4.5260833593        3.1351467582
  H        16.6628972956        5.3995158945        3.4243915918
  C        15.8620669520        4.6504290550        1.5375328977
  O        16.3947223417        5.7969947882        1.2638575512
  O        15.4250058321        3.9379137871        0.6459826885
  C        14.8638952379        4.5929106831        4.0310394178
  H        15.2647884206        4.5544459816        5.0923070426
  H        14.5982280764        5.6208713680        4.1298232794
  C        14.3754116365        1.6034374389        3.6493642056
  O        14.4580637538        1.5680850416        2.5095593497
  O        14.4281486028        1.5896529748        4.8716837633
  C        13.8676566931        3.6157337008        3.6001598071
  H        13.9496650048        3.5587494793        2.5077489035
  C        12.3842879291        3.5402706008        3.9187480937
  H        12.0795099091        2.7422040400        3.2450019417
  H        11.8934547802        3.2505477630        4.8678579607
  C        11.6716785357        4.6125669335        3.3841297649
  H        11.7338240702        4.5776470093        2.2796999169
  C        11.9274243106        5.9191820189        4.0386271494
  O        12.4827249125        5.7215492446        5.2432169255
  O        11.5935196947        7.0089022796        3.5088538603
  C        10.1164695774        4.6511704942        3.6045748611
  H         9.7435632040        4.5430181764        4.6307209216
  H         9.8615606571        5.7167873911        3.3689839921
  C         9.4768068150        3.6880934660        2.6353482778
  H         9.9245385070        2.7148374096        2.9016793464
  C         9.9524489445        3.7413197397        1.1545731402
  O         9.7036941571        2.7444334820        0.4286405748
  O        10.5746091781        4.7651131149        0.7767062903
  C         7.9363802926        3.5910463079        2.6717721383
  H         7.5926941011        4.3641586473        1.9819158361
  H         7.4990273618        2.6845720080        2.2682125754
  C         7.2468170258        3.9272923806        4.1101565682
  H         7.7524401735        3.3635088570        4.8567673411
  C         7.3086975094        5.5148972029        4.1648518857
  O         6.9668248139        5.8630878394        3.0232940126
  O         7.7014153069        5.8248273639        5.3512189164
  C         5.7118181122        3.6810611296        4.1564878397
  H         5.3104660542        4.1396449769        3.2267541963
  H         5.3048283985        4.4373173472        4.8971385959
  C         5.2501337083        2.2538990525        4.3879899881
  H         5.9265794105        1.5990654471        3.8496690954
  C         5.4325255290        1.6658532297        5.8449721038
  O         5.8916105752        2.6792883805        6.5537179401
  O         5.2042443669        0.4012116840        6.0269654925
  C         3.9231601860        1.6238473779        3.8160088540
  H         3.9356243076        1.6006271840        2.6471922273
  H         3.8337647555        0.4828850775        4.0742667146
  C         2.7615763310        2.7898403239        4.1137712877
  H         3.3247069831        3.6693616604        3.7367914795
  C         1.5080086999        2.8419503113        3.0910832984
  O         1.9640176588        3.3304791364        2.0152649684
  O         0.3781381436        2.6920884383        3.5154785857
  C         2.2704147110        2.7569898674        5.5741345260
  H         2.6392580020        1.7732897835        6.0759944268
  H         2.3386507152        3.5870476696        6.2903632397
  H         1.1630244510        2.7115435776        5.5870305770
 Cu        19.9070606458        4.1110125916        6.9850496700
 Pb        13.3694471939        4.0415669885        6.4015150200
  O        20.7821689363        6.9604749910       10.4482360249
  H        20.7864764726        5.9630722637       10.5991689226
  H        21.1278217904        7.0863628434       11.3791951521
  O        18.5129415560        4.6273711507        9.2839154910
  H        19.5068237859        4.6146398920        9.1377580567
  H        18.2494601772        5.5402508612        9.5112765772
  O        15.0119205859        1.4724273334        7.6739303922
  H        14.9204293291        1.6048991453        8.6310474399
  H        15.0344544311        0.4618521861        7.6260095763
  O        12.2389554117        5.7441958698        8.3753365394
  H        12.0854451624        5.7792029886        9.3823004675
  H        12.1636546408        6.9007774416        8.0776221315
  O        19.4003002539        5.9288853399        6.9996408128
  H        19.5860718317        5.7520757879        7.9645049693
  H        19.8134313753        6.8805963335        6.8529624189
  O        21.1773516580        2.6903811569        6.6435290412
  H        22.1411869392        2.6621254794        6.7628611445
  H        20.9588692946        1.7329399029        6.2580112458
  O        17.9248521498        0.4144561289        4.7903724065
  H        18.1135085260       -0.6889497361        4.5903086216
  H        17.6376218992        0.3968737000        5.7538717452
  O        14.7901049140        5.8310922497        7.6138134042
  H        15.6148089041        5.7770115007        6.9554328865
  H        14.6468065404        6.8832154345        7.5423182567
  O        11.0310666634        1.5129873994        5.3661381384
  H        11.1439228787        0.5114279644        5.2715721753
  H        10.1785825775        1.5845520637        4.9016114152
  O        24.1752937439        4.5360144110        9.1579033317
  H        23.9309163914        4.2994984077        8.1973531528
  H        23.9592136891        5.4908846632        9.1944024095
  O         9.3889311722        4.6089226736        6.9708505525
  H         8.8825223681        4.6134457477        7.9061902708
  H         8.6943721786        4.9871676941        6.3508769113
  O        11.6881817571        8.1453945910        6.7005243781
  H        12.3329624538        8.9798737132        6.7658264117
  H        11.8137335099        7.0816205752        6.5108910617
  O        16.5118570540        5.9307113052        5.7986608931
  H        17.4790080513        5.7135821984        5.5999252769
  H        16.3648011810        6.9490515435        5.6214428636
  O        12.6944480141       -0.7999661200        7.7721872903
  H        11.6666092951       -0.8312706438        7.9464088403
  H        13.0122123879       -0.7810131243        8.7001961982
  O        19.3524852679        2.6868789433        9.1460315911
  H        19.4890300840        1.7050449537        8.8865477909
  H        20.2781792374        2.9130784440        9.1793607746
  O        20.3705870144        8.1382992294        5.4511139918
  H        19.9794141734        8.1193403260        4.5407484282
  H        20.7847440134        9.0201498946        5.3310975203
  O        14.3395723412        7.0041828392        3.1236299936
  H        15.1872166953        7.0048244437        2.6157379891
  H        14.3157191657        8.0896053583        3.3835888360
  O        11.4973526339        1.6195069854        8.8660011476
  H        11.2650492310        1.6398593094        9.8043381463
  H        10.6515314664        1.5542372572        8.3781512788
  O        14.2592048686        2.7225894359       10.7618745357
  H        14.0418128540        1.7271699294       10.7195055861
  H        15.2600256933        2.7369049585       10.8696402573
  O        16.2468577211        3.7092480828        9.1491406883
  H        17.1446631397        3.9826682327        9.3711110177
  H        15.6728549149        4.4532000130        8.9813514001
  O        14.2742671017        5.8050733036       10.6667590466
  H        13.9113412255        4.8972147310       10.6624018070
  H        14.8091847084        5.7684920573       11.4906520025
  O        21.4819942048        4.0901720061        9.7296285272
  H        21.4772573542        4.1375969060        8.7133256900
  H        22.1573106095        4.7965983505        9.8349551843
     166
 i =      187, time =       56.100, E =     -1044.0653126119
  C        27.7420493059        5.7613063306        6.3145924123
  O        27.8854493200        6.9916304984        6.7187971160
  O        28.6366431215        5.0946824582        5.6398682476
  C        26.4609758441        4.9852876915        6.5668796774
  H        26.5257312142        4.0099094939        6.0922587895
  H        26.2419832482        4.8958686854        7.6525259403
  C        25.3426197853        5.8837794724        5.8704629903
  H        24.3594798821        5.8222935749        6.3913215989
  H        25.6458076631        6.9029854005        6.1028965754
  C        25.3370751805        5.8048660736        4.3777016853
  H        26.3095225433        5.5158306201        4.1458335854
  C        25.0995189313        6.8480493781        3.2824564290
  O        24.7658654251        8.1149121299        3.2915980976
  O        25.3601048761        6.0244602763        2.1240833073
  C        24.4402456655        4.6128510470        3.8914113230
  H        24.4949634421        4.6554594127        2.7864643983
  H        24.9013267551        3.6028035683        4.1976040471
  C        22.9468705854        4.6819426180        4.2969194690
  H        22.7091597175        5.7186096451        4.0596608934
  C        22.8152549323        4.4156982283        5.8448980422
  O        21.9925344827        4.8281523482        6.6774376979
  O        23.6655447036        3.6041588205        6.2850977197
  C        21.8890868690        3.6919128059        3.3734327082
  H        22.4205619962        3.6744420538        2.3928119351
  H        21.7998341800        2.7649964966        3.9783425681
  C        20.5823389229        4.5855841272        3.2347109597
  H        20.4497846439        4.6810220527        4.3720657701
  C        20.8916122099        5.9095189394        2.4005140392
  O        21.4200397678        5.7990564854        1.2453815785
  O        20.2912152670        6.9994518573        2.6905975397
  C        19.0500935107        4.6601795618        2.7266130476
  H        18.9942457325        4.7255438097        1.6157348930
  H        18.6758618355        5.5771168314        3.1519796261
  C        18.4025150007        3.4679941780        3.2668167834
  H        19.0515671603        2.6902663265        2.7930544694
  C        18.4833460499        3.5939412943        4.7891076306
  O        18.2425585643        4.6487377176        5.3752814215
  O        18.5890368473        2.7267119156        5.7349906258
  C        16.8474926461        3.0453276794        3.2273264769
  H        16.6061157591        2.6474268914        2.2125833349
  H        16.5291139421        2.6854156244        4.2236153013
  C        16.1028524822        4.5283742559        3.1348638411
  H        16.6538271115        5.4040604671        3.4257439480
  C        15.8616144496        4.6538459307        1.5370240853
  O        16.3957009816        5.7951710607        1.2579443814
  O        15.4274424763        3.9343693935        0.6463985622
  C        14.8647590261        4.5910560694        4.0309226948
  H        15.2713046770        4.5510784051        5.0883514972
  H        14.6022088518        5.6244589953        4.1340730951
  C        14.3769062304        1.6020617063        3.6499716532
  O        14.4605647609        1.5736257270        2.5073354677
  O        14.4285399970        1.5855499550        4.8658406630
  C        13.8684841772        3.6182358552        3.6001383002
  H        13.9501813862        3.5496874380        2.5137726903
  C        12.3851543477        3.5432678559        3.9185212741
  H        12.0846871792        2.7381576365        3.2519916267
  H        11.8887998676        3.2487870994        4.8626152439
  C        11.6713827160        4.6133141067        3.3852907122
  H        11.7297526546        4.5801599896        2.2828050130
  C        11.9298085073        5.9197070311        4.0387084189
  O        12.4858523501        5.7238599329        5.2399662620
  O        11.5953276046        7.0080817799        3.5080071844
  C        10.1167680119        4.6494698774        3.6059357988
  H         9.7390247242        4.5457530521        4.6350388795
  H         9.8602495958        5.7103703206        3.3660116319
  C         9.4766286374        3.6901747409        2.6356181154
  H         9.9237267599        2.7096822255        2.9015523165
  C         9.9510120805        3.7402721826        1.1534349655
  O         9.7016832501        2.7463282070        0.4255157755
  O        10.5767585055        4.7637615512        0.7770764686
  C         7.9336756572        3.5908663659        2.6684548978
  H         7.5807808978        4.3638829555        1.9733839984
  H         7.4985550739        2.6839064836        2.2784880377
  C         7.2440225448        3.9283304427        4.1082079721
  H         7.7620945403        3.3580860806        4.8574577018
  C         7.3088206124        5.5141970787        4.1666091370
  O         6.9655191252        5.8626892079        3.0250391079
  O         7.7017642034        5.8257343849        5.3516531667
  C         5.7106557807        3.6824936502        4.1577312550
  H         5.3087362080        4.1339428597        3.2212277180
  H         5.3107875016        4.4291638487        4.8950473145
  C         5.2486669880        2.2521902933        4.3868412457
  H         5.9281539751        1.5997402918        3.8481961635
  C         5.4332971156        1.6668404501        5.8460035043
  O         5.8901479326        2.6818985437        6.5562670759
  O         5.2068462928        0.4003471706        6.0265813035
  C         3.9189901507        1.6213148768        3.8160849125
  H         3.9303360673        1.6063950865        2.6538342280
  H         3.8388916722        0.4852515299        4.0709614354
  C         2.7607024435        2.7911876901        4.1100862033
  H         3.3286390493        3.6658980236        3.7268610247
  C         1.5079393292        2.8445363414        3.0897936770
  O         1.9612157558        3.3297931832        2.0152922260
  O         0.3772978192        2.6943082681        3.5138711469
  C         2.2689657429        2.7548045399        5.5737680627
  H         2.6383622266        1.7761749968        6.0666188154
  H         2.3421507633        3.5889974955        6.2951623228
  H         1.1646903990        2.7188755786        5.5814742094
 Cu        19.9073381024        4.1086075903        6.9841369747
 Pb        13.3694480156        4.0422356309        6.4016973422
  O        20.7798869225        6.9641136942       10.4458194579
  H        20.7846386563        5.9599498731       10.6018861186
  H        21.1329182207        7.0842877513       11.3770837509
  O        18.5086980347        4.6292316874        9.2909871090
  H        19.5001003882        4.6163633281        9.1441723081
  H        18.2495909218        5.5447328098        9.5179159392
  O        15.0130211674        1.4703486094        7.6745538217
  H        14.9279958947        1.5947981119        8.6196489820
  H        15.0416655300        0.4648186334        7.6313719840
  O        12.2411509449        5.7487050189        8.3761202084
  H        12.0877341839        5.7844620325        9.3786236685
  H        12.1685100707        6.9006813215        8.0832047773
  O        19.3977320237        5.9288768835        6.9987069915
  H        19.5763718557        5.7321847784        7.9618082033
  H        19.8052437170        6.8782510520        6.8630087982
  O        21.1770788925        2.6899923810        6.6401433382
  H        22.1441019874        2.6613953132        6.7639811657
  H        20.9647396210        1.7344863451        6.2541929930
  O        17.9213370907        0.4123656084        4.7882182395
  H        18.1144104325       -0.6881950328        4.5874148077
  H        17.6435304020        0.3937741979        5.7514231337
  O        14.7901748137        5.8300832856        7.6124219637
  H        15.6154434211        5.7772717279        6.9486884953
  H        14.6475897746        6.8809058845        7.5368667217
  O        11.0277513396        1.5089083530        5.3697118952
  H        11.1405672576        0.5107702385        5.2787042429
  H        10.1830771291        1.5748364217        4.9000369444
  O        24.1755515647        4.5329307886        9.1581943270
  H        23.9313715589        4.2978001818        8.1902994040
  H        23.9699959372        5.4862219943        9.1956597264
  O         9.3867132594        4.6108472704        6.9744180371
  H         8.8911977621        4.6306253508        7.9251769269
  H         8.7002742270        4.9848133839        6.3416988945
  O        11.6889091870        8.1439825026        6.7036777086
  H        12.3305408449        8.9783412151        6.7714165395
  H        11.8132273111        7.0781412782        6.5153577714
  O        16.5124555135        5.9314276902        5.7994010449
  H        17.4809318918        5.7028742589        5.5948386562
  H        16.3662357187        6.9471492848        5.6162761575
  O        12.6964510243       -0.7941386645        7.7753249446
  H        11.6680492873       -0.8295805500        7.9563241660
  H        13.0296440190       -0.7740981890        8.6985558524
  O        19.3530437341        2.6862411881        9.1457886437
  H        19.4841101164        1.7026191908        8.8918264068
  H        20.2812784556        2.9160850388        9.1821128024
  O        20.3695795749        8.1398841659        5.4515664245
  H        19.9840492411        8.1195035130        4.5487394709
  H        20.7800868479        9.0143553943        5.3373048032
  O        14.3418312381        7.0029676315        3.1215872348
  H        15.1926207935        7.0056271376        2.6099452179
  H        14.3023005219        8.0913714650        3.3711760585
  O        11.4918219709        1.6178290115        8.8669827049
  H        11.2523200906        1.6455715937        9.8056341778
  H        10.6547055545        1.5599095602        8.3724472725
  O        14.2592246997        2.7189206584       10.7674172424
  H        14.0516108784        1.7227933373       10.7342425771
  H        15.2645316411        2.7464071260       10.8760262579
  O        16.2469128133        3.7059739832        9.1467430808
  H        17.1428753909        3.9812552221        9.3739062255
  H        15.6740891898        4.4505840209        8.9915432485
  O        14.2727648740        5.7992301194       10.6682494631
  H        13.9131443265        4.8868651371       10.6749112116
  H        14.8107559587        5.7650555070       11.4922787827
  O        21.4810276405        4.0928517995        9.7305679731
  H        21.4684699259        4.1412099335        8.7228049419
  H        22.1621583600        4.8067928233        9.8304534094
     166
 i =      188, time =       56.400, E =     -1044.0673612782
  C        27.7429528092        5.7620190181        6.3126916476
  O        27.8819352879        6.9903327282        6.7164287168
  O        28.6409857483        5.0923373780        5.6405305670
  C        26.4599255923        4.9828407562        6.5646683514
  H        26.5409396430        4.0147235127        6.0900722209
  H        26.2440140382        4.8896808964        7.6582194165
  C        25.3458340425        5.8843159346        5.8716771314
  H        24.3565034940        5.8277529789        6.3960159308
  H        25.6528725541        6.9044233711        6.1079088735
  C        25.3348982651        5.8028683047        4.3792547745
  H        26.3177766864        5.5033980583        4.1499073535
  C        25.0996333769        6.8465571140        3.2787309711
  O        24.7680163092        8.1165324314        3.2867593564
  O        25.3607595668        6.0286043705        2.1291163235
  C        24.4445249236        4.6102594497        3.8915007863
  H        24.4987684547        4.6544656529        2.7927492646
  H        24.9033102045        3.6022955871        4.2060006614
  C        22.9467019363        4.6803488569        4.2954278853
  H        22.7139614045        5.7156802268        4.0555675503
  C        22.8180202432        4.4124877481        5.8474141966
  O        21.9919281427        4.8264261933        6.6789033097
  O        23.6711593386        3.6041991227        6.2866891503
  C        21.8894933918        3.6934896176        3.3716827292
  H        22.4228540095        3.6651446184        2.3806172607
  H        21.7988807341        2.7657692113        3.9881425486
  C        20.5811160548        4.5839929599        3.2342849252
  H        20.4457952050        4.6799604307        4.3722886502
  C        20.8930312667        5.9065223422        2.3998441431
  O        21.4222775697        5.8003137871        1.2464577163
  O        20.2900929815        6.9979505800        2.6877714956
  C        19.0508784928        4.6625075895        2.7263723333
  H        18.9989598249        4.7293566415        1.6226854490
  H        18.6865687816        5.5681173210        3.1502094599
  C        18.3995997589        3.4671604644        3.2653141749
  H        19.0484208147        2.6866230520        2.7970775822
  C        18.4806542651        3.5978628045        4.7903614801
  O        18.2419213842        4.6513450587        5.3737086310
  O        18.5897464668        2.7275405795        5.7342304912
  C        16.8438470345        3.0445284862        3.2263273426
  H        16.6031468685        2.6427616238        2.2106520696
  H        16.5306972204        2.6850692050        4.2227089566
  C        16.0987956344        4.5300898355        3.1346692805
  H        16.6480063394        5.4060285867        3.4262078189
  C        15.8610745644        4.6568570204        1.5366929567
  O        16.3967465251        5.7934095748        1.2517148839
  O        15.4297808489        3.9308467252        0.6471118172
  C        14.8651675779        4.5889693094        4.0307072861
  H        15.2773840784        4.5472706397        5.0838167781
  H        14.6048707615        5.6280795907        4.1384881074
  C        14.3789232108        1.6006778430        3.6512629871
  O        14.4632060948        1.5788592605        2.5048211100
  O        14.4291750170        1.5815050808        4.8593688902
  C        13.8701764184        3.6204818045        3.5996292221
  H        13.9511549035        3.5409984457        2.5154455886
  C        12.3871858047        3.5456019208        3.9185999260
  H        12.0879500814        2.7315482538        3.2597489002
  H        11.8848867290        3.2485747292        4.8576449721
  C        11.6700811197        4.6139903273        3.3863595848
  H        11.7295515606        4.5823422352        2.2855327266
  C        11.9319732668        5.9198991996        4.0384709751
  O        12.4883377566        5.7262128234        5.2371367147
  O        11.5976303987        7.0070759783        3.5071231391
  C        10.1168778222        4.6481490502        3.6070563252
  H         9.7341296115        4.5483007746        4.6383601361
  H         9.8601543918        5.7025998970        3.3606641572
  C         9.4763096135        3.6923597828        2.6367360127
  H         9.9219595590        2.7027062773        2.9017522168
  C         9.9498218436        3.7386876535        1.1518842587
  O         9.6991814204        2.7476149475        0.4221418490
  O        10.5789305804        4.7626207602        0.7773604034
  C         7.9310846086        3.5904935533        2.6660080369
  H         7.5687701563        4.3640608757        1.9651880036
  H         7.4997980740        2.6826091825        2.2873791058
  C         7.2422659621        3.9288175183        4.1057146557
  H         7.7737085047        3.3562154394        4.8571120993
  C         7.3093094680        5.5130678069        4.1677026791
  O         6.9647244085        5.8626769036        3.0265681024
  O         7.7017121126        5.8269366062        5.3519787730
  C         5.7096700634        3.6832639048        4.1591649337
  H         5.3062003582        4.1289511352        3.2162211561
  H         5.3162536819        4.4192712583        4.8943023721
  C         5.2475018451        2.2505822879        4.3856311630
  H         5.9293291213        1.6017421710        3.8465252030
  C         5.4344414934        1.6676525821        5.8472171986
  O         5.8894622614        2.6845123010        6.5584538701
  O         5.2095142725        0.3997942777        6.0265036154
  C         3.9154337183        1.6186323117        3.8161866957
  H         3.9254553372        1.6121662641        2.6605510094
  H         3.8448885872        0.4894010061        4.0672829177
  C         2.7594627488        2.7925400665        4.1056122007
  H         3.3307185605        3.6622672852        3.7208415706
  C         1.5074074190        2.8471918378        3.0876695693
  O         1.9587019910        3.3287286744        2.0154887583
  O         0.3758638113        2.6965967866        3.5121516700
  C         2.2672179721        2.7526153236        5.5730095403
  H         2.6388669827        1.7793911199        6.0553337550
  H         2.3467831780        3.5905034317        6.3002399387
  H         1.1658732303        2.7254428191        5.5746600105
 Cu        19.9075441455        4.1061979082        6.9832525963
 Pb        13.3693804839        4.0430155345        6.4019083288
  O        20.7775743011        6.9679745502       10.4433246243
  H        20.7828233728        5.9559221799       10.6023462294
  H        21.1381583247        7.0784667637       11.3759956518
  O        18.5047413955        4.6312910004        9.2979570689
  H        19.4942732431        4.6158585512        9.1495971827
  H        18.2510308743        5.5484175180        9.5249200380
  O        15.0138404363        1.4684873990        7.6753072058
  H        14.9365568559        1.5845449396        8.6099804390
  H        15.0495283533        0.4648643756        7.6367773614
  O        12.2431909573        5.7533671344        8.3764592199
  H        12.0871869884        5.7877194168        9.3725862135
  H        12.1762067438        6.8983270923        8.0890575005
  O        19.3952384894        5.9287375266        6.9979951298
  H        19.5661655469        5.7115132316        7.9595955272
  H        19.7974955785        6.8777365587        6.8717944664
  O        21.1772170259        2.6900172856        6.6371487672
  H        22.1495837568        2.6636870933        6.7650024363
  H        20.9669575124        1.7354825354        6.2507367331
  O        17.9173640173        0.4104431018        4.7861516582
  H        18.1157030586       -0.6880877400        4.5845083570
  H        17.6513754602        0.3922308284        5.7483590196
  O        14.7900144281        5.8296209913        7.6107542102
  H        15.6171117270        5.7766324201        6.9392646068
  H        14.6447752530        6.8768998447        7.5336679175
  O        11.0243008428        1.5050473490        5.3733720838
  H        11.1382524390        0.5038224636        5.2866806999
  H        10.1863310286        1.5661143067        4.8970382673
  O        24.1764433132        4.5294087874        9.1581743497
  H        23.9320811014        4.2980839088        8.1861818278
  H        23.9781148984        5.4819440059        9.1963618080
  O         9.3848715864        4.6129848445        6.9780861387
  H         8.9017768556        4.6451576965        7.9413204394
  H         8.7067038887        4.9793864322        6.3346424081
  O        11.6891878297        8.1430419313        6.7065746442
  H        12.3290679568        8.9765807083        6.7745252012
  H        11.8139408812        7.0768753589        6.5184385802
  O        16.5134105593        5.9322628804        5.8005756439
  H        17.4814856603        5.6950112624        5.5900157623
  H        16.3694520589        6.9437056134        5.6130040020
  O        12.6986505139       -0.7878340364        7.7779392456
  H        11.6665186636       -0.8299259166        7.9649549268
  H        13.0481436447       -0.7727776424        8.6948359230
  O        19.3539184831        2.6853712672        9.1452590521
  H        19.4797682982        1.6987994141        8.8977989316
  H        20.2826372796        2.9154462112        9.1850488354
  O        20.3689915434        8.1414453573        5.4517323362
  H        19.9880007311        8.1209003685        4.5540096205
  H        20.7780022817        9.0111454322        5.3455519737
  O        14.3441169060        7.0019372976        3.1202330225
  H        15.1977879380        7.0065264651        2.6051921297
  H        14.2903429404        8.0899089820        3.3578889614
  O        11.4861808063        1.6159608744        8.8672246660
  H        11.2409064911        1.6489801175        9.8058695911
  H        10.6584854607        1.5677944650        8.3704185254
  O        14.2597397524        2.7148603979       10.7724743321
  H        14.0596785889        1.7193976230       10.7483953915
  H        15.2722996204        2.7572011025       10.8798404213
  O        16.2465677107        3.7029770263        9.1449352854
  H        17.1421248648        3.9781702965        9.3765231624
  H        15.6745908002        4.4505970148        9.0020676619
  O        14.2717319500        5.7930843688       10.6704269275
  H        13.9171602098        4.8772934264       10.6868651300
  H        14.8132203203        5.7638833867       11.4957388706
  O        21.4799635144        4.0962239495        9.7310683807
  H        21.4568610428        4.1453644385        8.7354344465
  H        22.1677401368        4.8146414547        9.8306485267
     166
 i =      189, time =       56.700, E =     -1044.0703421672
  C        27.7439808360        5.7625794897        6.3104297411
  O        27.8791939216        6.9893513987        6.7140630954
  O        28.6449509635        5.0904369176        5.6410737607
  C        26.4581207329        4.9803706355        6.5624273235
  H        26.5540865905        4.0203492897        6.0852011723
  H        26.2474334395        4.8819581637        7.6652652173
  C        25.3491307939        5.8844291697        5.8740320866
  H        24.3558343375        5.8332790573        6.3994010427
  H        25.6610858574        6.9063012705        6.1097868435
  C        25.3327821562        5.8006575391        4.3814982679
  H        26.3286742048        5.4938016019        4.1534800299
  C        25.0990120364        6.8452827631        3.2740856724
  O        24.7700790311        8.1185457252        3.2816026831
  O        25.3614619358        6.0324303375        2.1340593008
  C        24.4486785416        4.6082462761        3.8917530196
  H        24.5000889068        4.6536798010        2.7979574665
  H        24.9035849602        3.6026620918        4.2119347996
  C        22.9465027972        4.6783527383        4.2948134051
  H        22.7171607148        5.7132200234        4.0530260343
  C        22.8206172021        4.4097018025        5.8501926468
  O        21.9913931135        4.8248314058        6.6801555087
  O        23.6770392232        3.6044181956        6.2886466034
  C        21.8899345276        3.6944453397        3.3706721053
  H        22.4242529699        3.6557549779        2.3707892387
  H        21.8008648490        2.7642039758        3.9972609770
  C        20.5796855589        4.5825615185        3.2333354225
  H        20.4429826712        4.6804738245        4.3697511681
  C        20.8938860788        5.9043098713        2.3992743540
  O        21.4243607655        5.8016120787        1.2478776106
  O        20.2891398095        6.9968050384        2.6846963031
  C        19.0510511536        4.6644969444        2.7266719969
  H        19.0004782619        4.7330007018        1.6278542285
  H        18.6996112974        5.5586039584        3.1472398808
  C        18.3964478983        3.4658916486        3.2646317324
  H        19.0463849258        2.6828948200        2.8016835912
  C        18.4776558656        3.6023164919        4.7916677272
  O        18.2407228896        4.6544769746        5.3724763403
  O        18.5911235141        2.7278700306        5.7337908615
  C        16.8404267012        3.0436591639        3.2250123262
  H        16.5999398243        2.6392954769        2.2115231722
  H        16.5307851610        2.6843871208        4.2197499654
  C        16.0956720040        4.5319395215        3.1342628294
  H        16.6443135731        5.4058590905        3.4262010020
  C        15.8602617929        4.6599193398        1.5371039398
  O        16.3975134452        5.7917905402        1.2457913828
  O        15.4319226946        3.9270212417        0.6479770512
  C        14.8655918799        4.5871264579        4.0313038073
  H        15.2836749611        4.5406203239        5.0823935642
  H        14.6078988409        5.6338880153        4.1405705726
  C        14.3808985950        1.5991648557        3.6521017339
  O        14.4662004920        1.5839978088        2.5025504647
  O        14.4295168117        1.5782516802        4.8529349222
  C        13.8713147877        3.6225993933        3.5983885153
  H        13.9506299154        3.5345001903        2.5171240430
  C        12.3895106353        3.5475189642        3.9188496333
  H        12.0913678495        2.7251064558        3.2654033541
  H        11.8857942129        3.2476442152        4.8524124381
  C        11.6689942674        4.6152704525        3.3875096539
  H        11.7304941036        4.5847780882        2.2917116848
  C        11.9334998647        5.9190527513        4.0377219185
  O        12.4909587561        5.7291763043        5.2343384235
  O        11.5997124442        7.0055880018        3.5067484325
  C        10.1168160394        4.6470907966        3.6077350923
  H         9.7302452737        4.5499727274        4.6424402859
  H         9.8588878486        5.6992400700        3.3558114782
  C         9.4759644708        3.6942038921        2.6372451142
  H         9.9194700830        2.6952648219        2.9007725290
  C         9.9492380855        3.7371663993        1.1505070384
  O         9.6961923931        2.7494204922        0.4193596165
  O        10.5819611921        4.7614048330        0.7774857656
  C         7.9286230641        3.5906047481        2.6635144238
  H         7.5578907683        4.3595083780        1.9565793036
  H         7.5010519293        2.6798291384        2.2964339657
  C         7.2405236101        3.9294179524        4.1032801977
  H         7.7847866368        3.3539118018        4.8581086706
  C         7.3097523395        5.5116179435        4.1683373916
  O         6.9644515137        5.8623936288        3.0283154321
  O         7.7017232495        5.8281399165        5.3525764623
  C         5.7092579533        3.6846515058        4.1605981406
  H         5.3056658105        4.1237390964        3.2130392474
  H         5.3201420501        4.4078984906        4.8934987832
  C         5.2455905004        2.2484907522        4.3844900004
  H         5.9322159067        1.6023712378        3.8454234065
  C         5.4361948952        1.6678739930        5.8486122113
  O         5.8887195018        2.6869214559        6.5609222456
  O         5.2127010515        0.3995716924        6.0269523290
  C         3.9121876911        1.6159409989        3.8162067218
  H         3.9200326114        1.6155538574        2.6676149146
  H         3.8512352302        0.4946347719        4.0631181140
  C         2.7579194549        2.7938318753        4.1016990146
  H         3.3339163145        3.6554992614        3.7143192208
  C         1.5076555909        2.8490746565        3.0859422919
  O         1.9560996419        3.3280064118        2.0155367223
  O         0.3745136098        2.6985899425        3.5108301725
  C         2.2655751177        2.7510835114        5.5715646234
  H         2.6396061431        1.7822789347        6.0412984453
  H         2.3547585977        3.5912509775        6.3023505301
  H         1.1671386119        2.7308999233        5.5664357855
 Cu        19.9076945581        4.1038852420        6.9822781312
 Pb        13.3694862223        4.0437155762        6.4019766203
  O        20.7754755253        6.9715060206       10.4413289479
  H        20.7800642182        5.9526311274       10.5999408252
  H        21.1437994980        7.0703568423       11.3755858477
  O        18.5011300852        4.6335445937        9.3051058620
  H        19.4872834980        4.6137531222        9.1535280902
  H        18.2499874904        5.5512381798        9.5335246551
  O        15.0150234616        1.4672196505        7.6755607922
  H        14.9437314725        1.5761513675        8.6028049377
  H        15.0583424624        0.4623975534        7.6397148622
  O        12.2450127871        5.7588134738        8.3766196307
  H        12.0846719770        5.7929183359        9.3653730589
  H        12.1833926672        6.8963567728        8.0950743324
  O        19.3926414153        5.9287935155        6.9975687409
  H        19.5551075051        5.6930703082        7.9550641776
  H        19.7893167849        6.8789174589        6.8801570984
  O        21.1774619562        2.6895988274        6.6338622709
  H        22.1571253439        2.6690559293        6.7676967962
  H        20.9679246790        1.7349420212        6.2468053428
  O        17.9131536426        0.4082891456        4.7833692673
  H        18.1155121868       -0.6906678336        4.5805739224
  H        17.6590861669        0.3912877526        5.7470551706
  O        14.7900512190        5.8297093437        7.6088633242
  H        15.6187986382        5.7731938498        6.9284523972
  H        14.6435541506        6.8738038882        7.5331762003
  O        11.0208163482        1.5014131896        5.3762506744
  H        11.1347087725        0.4943514994        5.2973886714
  H        10.1891665886        1.5567462317        4.8932572538
  O        24.1775448411        4.5257143654        9.1577775227
  H        23.9355752511        4.2948252515        8.1855699123
  H        23.9884166869        5.4779300416        9.1970464073
  O         9.3833652075        4.6155516649        6.9815627092
  H         8.9122593570        4.6578177945        7.9546855454
  H         8.7139447667        4.9726274763        6.3254226680
  O        11.6889837370        8.1429545073        6.7102001948
  H        12.3255143801        8.9745047634        6.7791301304
  H        11.8166164501        7.0779701606        6.5200571799
  O        16.5148528282        5.9331068342        5.8015661802
  H        17.4831309462        5.6857918896        5.5833998989
  H        16.3701031407        6.9394906343        5.6067388102
  O        12.7009983745       -0.7815502726        7.7801832518
  H        11.6662134216       -0.8293856203        7.9748150968
  H        13.0650074438       -0.7743849702        8.6897724086
  O        19.3543482482        2.6845935369        9.1448857216
  H        19.4765438792        1.6937153640        8.9001020514
  H        20.2873897549        2.9144132676        9.1887282862
  O        20.3682668706        8.1431153605        5.4520407008
  H        19.9899661730        8.1219120473        4.5578881827
  H        20.7756878351        9.0103032489        5.3551169163
  O        14.3461306998        7.0010406993        3.1191180256
  H        15.2033606233        7.0058999587        2.5973134630
  H        14.2800081941        8.0872178736        3.3467124068
  O        11.4807320717        1.6133084635        8.8673220777
  H        11.2288633654        1.6500367473        9.8051991587
  H        10.6617632473        1.5764949316        8.3675675722
  O        14.2593057484        2.7108077003       10.7773285561
  H        14.0656516661        1.7154143081       10.7622885778
  H        15.2773378685        2.7682678011       10.8833564225
  O        16.2457658512        3.7000998634        9.1433191360
  H        17.1397126198        3.9764215311        9.3791993244
  H        15.6741529803        4.4534083993        9.0118774375
  O        14.2700109936        5.7863263672       10.6725211255
  H        13.9200775717        4.8669257281       10.6985240215
  H        14.8188142903        5.7623842242       11.5008991310
  O        21.4790888318        4.0988938275        9.7317977900
  H        21.4455996262        4.1501111470        8.7478380656
  H        22.1751934928        4.8222935980        9.8281479683
     166
 i =      190, time =       57.000, E =     -1044.0726609241
  C        27.7453064422        5.7626438781        6.3083982056
  O        27.8764778868        6.9889888635        6.7116080190
  O        28.6488988613        5.0890807150        5.6414474309
  C        26.4566887351        4.9778972836        6.5604475809
  H        26.5673612940        4.0264173584        6.0796881824
  H        26.2518481183        4.8713681550        7.6703176433
  C        25.3527259918        5.8849379386        5.8762733837
  H        24.3551651488        5.8392153674        6.4010270924
  H        25.6678506650        6.9086989915        6.1141321013
  C        25.3304671837        5.7981661634        4.3838058883
  H        26.3403953143        5.4835542182        4.1577731416
  C        25.0987636772        6.8455229288        3.2698999720
  O        24.7720244288        8.1208870383        3.2770719739
  O        25.3616523337        6.0358020515        2.1391194468
  C        24.4532996088        4.6058705286        3.8919477181
  H        24.5002661140        4.6556586447        2.8016207606
  H        24.9039050814        3.6064496078        4.2183988088
  C        22.9463449302        4.6767912343        4.2944574135
  H        22.7182240108        5.7114280839        4.0534707368
  C        22.8236202898        4.4072714936        5.8527527050
  O        21.9906756804        4.8236240030        6.6810335470
  O        23.6834061933        3.6044026118        6.2904806982
  C        21.8904313549        3.6949637031        3.3697306594
  H        22.4241772810        3.6462229940        2.3642829280
  H        21.8033413982        2.7633910922        4.0062748657
  C        20.5784787183        4.5819806258        3.2323269545
  H        20.4420590187        4.6796545990        4.3651461736
  C        20.8949576867        5.9023468895        2.3984392528
  O        21.4260541355        5.8026063375        1.2486490029
  O        20.2879669729        6.9959163561        2.6816027443
  C        19.0508767797        4.6664315142        2.7266796590
  H        19.0020491629        4.7370927856        1.6302430248
  H        18.7111173471        5.5510136888        3.1471232812
  C        18.3931031828        3.4649742912        3.2636102917
  H        19.0430066246        2.6790236651        2.8033168278
  C        18.4747456458        3.6061959430        4.7922482576
  O        18.2403466074        4.6574008406        5.3708773731
  O        18.5922066672        2.7281319639        5.7326555294
  C        16.8370854621        3.0437930324        3.2229965874
  H        16.5959113413        2.6381067356        2.2111591525
  H        16.5323141761        2.6833562949        4.2154329031
  C        16.0921857433        4.5331132579        3.1334977845
  H        16.6410968546        5.4060103621        3.4225268579
  C        15.8596750859        4.6630883481        1.5376332270
  O        16.3988954415        5.7908141013        1.2394994335
  O        15.4333285063        3.9226934559        0.6484732413
  C        14.8662641839        4.5853974416        4.0312613781
  H        15.2874685478        4.5301286372        5.0790818437
  H        14.6100261415        5.6386741880        4.1434969946
  C        14.3819607397        1.5978808823        3.6537572748
  O        14.4686969920        1.5885031097        2.4991840644
  O        14.4298284276        1.5748052195        4.8463790146
  C        13.8723230605        3.6251099790        3.5965852593
  H        13.9501093272        3.5305401749        2.5204077651
  C        12.3920581907        3.5494871124        3.9192879738
  H        12.0937197583        2.7181196780        3.2726945783
  H        11.8874807062        3.2455327953        4.8478300351
  C        11.6683237551        4.6165364018        3.3887016334
  H        11.7289791221        4.5860790278        2.2982583821
  C        11.9353839347        5.9181946815        4.0373012187
  O        12.4935323669        5.7325963518        5.2316317119
  O        11.6016246876        7.0037029552        3.5066203619
  C        10.1168242683        4.6467129002        3.6083335659
  H         9.7287089543        4.5536673400        4.6449557086
  H         9.8572157463        5.6964074180        3.3517676234
  C         9.4756676131        3.6964643457        2.6381063338
  H         9.9180958208        2.6852109406        2.9029763066
  C         9.9487482910        3.7364727535        1.1490977080
  O         9.6932971156        2.7510126400        0.4167284185
  O        10.5840813156        4.7600438068        0.7785981888
  C         7.9251866744        3.5908217421        2.6613032652
  H         7.5465432997        4.3577625708        1.9464138034
  H         7.5019417832        2.6765309302        2.3050067489
  C         7.2393534202        3.9296628427        4.1007470156
  H         7.7961971421        3.3504353852        4.8583206970
  C         7.3102693086        5.5093274374        4.1694731370
  O         6.9641742555        5.8623439116        3.0297681338
  O         7.7022158754        5.8285263502        5.3529700130
  C         5.7094898021        3.6863284594        4.1621212287
  H         5.3053960327        4.1196519112        3.2119982815
  H         5.3238053612        4.3953194963        4.8925152774
  C         5.2441578869        2.2464201273        4.3833846847
  H         5.9364360855        1.5999989030        3.8450252676
  C         5.4377407210        1.6681535972        5.8499535413
  O         5.8881661053        2.6894418994        6.5633555176
  O         5.2158099467        0.3997759320        6.0271641288
  C         3.9090334246        1.6130851083        3.8165469745
  H         3.9144093614        1.6171567237        2.6766076758
  H         3.8567205131        0.5004541827        4.0583890280
  C         2.7558807598        2.7946366427        4.0980700513
  H         3.3371511663        3.6520175848        3.7087087012
  C         1.5083435935        2.8514321723        3.0838505506
  O         1.9536467265        3.3272782504        2.0154737408
  O         0.3726345404        2.7003454215        3.5091145864
  C         2.2638752821        2.7500091079        5.5704741524
  H         2.6399067109        1.7844661513        6.0281689199
  H         2.3638670502        3.5931143047        6.3028929530
  H         1.1672230447        2.7332109710        5.5591888902
 Cu        19.9078429183        4.1015983911        6.9813322747
 Pb        13.3696134523        4.0443393371        6.4019845709
  O        20.7731655014        6.9751481111       10.4391066688
  H        20.7787646362        5.9503294525       10.5973655316
  H        21.1488920241        7.0625040215       11.3740626012
  O        18.4979780275        4.6363978053        9.3124681501
  H        19.4812155103        4.6139464528        9.1563338785
  H        18.2502970008        5.5537829329        9.5432263417
  O        15.0163420355        1.4662344152        7.6760049458
  H        14.9495441142        1.5682615501        8.5972475394
  H        15.0691742472        0.4585845039        7.6423049598
  O        12.2469634548        5.7644944141        8.3769371755
  H        12.0820839443        5.7960507779        9.3585576112
  H        12.1932402436        6.8957538389        8.1013125635
  O        19.3901381091        5.9283569884        6.9975362807
  H        19.5417342985        5.6767554201        7.9503761565
  H        19.7793588764        6.8829600949        6.8892121233
  O        21.1774626636        2.6891416935        6.6307412535
  H        22.1637372713        2.6745110965        6.7703598867
  H        20.9683428765        1.7338082382        6.2430006750
  O        17.9088683620        0.4056716038        4.7803933197
  H        18.1141369180       -0.6930778856        4.5782492720
  H        17.6701513587        0.3894259428        5.7441812965
  O        14.7903532783        5.8302337974        7.6069093414
  H        15.6210359390        5.7697769660        6.9203367280
  H        14.6418545351        6.8692096649        7.5322767072
  O        11.0175682047        1.4984766284        5.3790969300
  H        11.1331523260        0.4837784060        5.3073430047
  H        10.1904271002        1.5439917075        4.8898481572
  O        24.1794440534        4.5225088782        9.1574211076
  H        23.9399521634        4.2920735607        8.1843012065
  H        23.9978660723        5.4748723675        9.1975028649
  O         9.3815533060        4.6174947146        6.9849338752
  H         8.9227191314        4.6723900188        7.9668081185
  H         8.7209188080        4.9696599615        6.3171362925
  O        11.6886673471        8.1425867998        6.7138739707
  H        12.3200781912        8.9741753041        6.7847349384
  H        11.8182075554        7.0777916084        6.5239172948
  O        16.5159702661        5.9341851157        5.8025780915
  H        17.4837528674        5.6785545301        5.5787319012
  H        16.3680738512        6.9363235998        5.6018634274
  O        12.7032415372       -0.7755587965        7.7821790024
  H        11.6694772794       -0.8273545416        7.9863024482
  H        13.0800652709       -0.7757182678        8.6852642801
  O        19.3547503615        2.6833150705        9.1438770599
  H        19.4767459107        1.6902546127        8.9026859866
  H        20.2926896685        2.9128562738        9.1907744108
  O        20.3668897854        8.1449913347        5.4522988453
  H        19.9923658370        8.1227771635        4.5605905268
  H        20.7733845145        9.0112502032        5.3635555527
  O        14.3486939792        7.0002033907        3.1181156064
  H        15.2064215680        7.0047110065        2.5877893346
  H        14.2695030747        8.0827745074        3.3349377370
  O        11.4751315599        1.6099263010        8.8675203714
  H        11.2177379584        1.6493952880        9.8032749388
  H        10.6669572490        1.5861898636        8.3645809003
  O        14.2596651592        2.7072111053       10.7822220377
  H        14.0740875562        1.7120022989       10.7741441924
  H        15.2804999784        2.7783817842       10.8875318942
  O        16.2447252212        3.6971220910        9.1421881292
  H        17.1390443028        3.9773924076        9.3825176226
  H        15.6733466732        4.4561495603        9.0195127160
  O        14.2683171954        5.7802057067       10.6752713643
  H        13.9246642741        4.8532786989       10.7103814926
  H        14.8244274211        5.7629231532       11.5065027895
  O        21.4781111226        4.1014032088        9.7327781419
  H        21.4341352436        4.1541566506        8.7570375002
  H        22.1805054474        4.8277974169        9.8238561058
     166
 i =      191, time =       57.300, E =     -1044.0749332671
  C        27.7471921262        5.7633565237        6.3064885737
  O        27.8737054682        6.9888903281        6.7088193704
  O        28.6535674499        5.0875809279        5.6420742008
  C        26.4547257192        4.9754706996        6.5585576807
  H        26.5797297008        4.0326644814        6.0732711422
  H        26.2569642574        4.8618218122        7.6718082856
  C        25.3559533973        5.8862360579        5.8786235401
  H        24.3553741523        5.8442320835        6.4045823087
  H        25.6748379681        6.9120935882        6.1164946598
  C        25.3291881538        5.7960063695        4.3865709385
  H        26.3543337149        5.4725118494        4.1614109876
  C        25.0987692383        6.8459428380        3.2653875691
  O        24.7746028175        8.1223188368        3.2735292388
  O        25.3614858506        6.0388175781        2.1443929970
  C        24.4575541925        4.6035288781        3.8921616861
  H        24.5020791060        4.6554467209        2.8042840561
  H        24.9036922689        3.6097501311        4.2250874003
  C        22.9462206797        4.6748061595        4.2943582791
  H        22.7219818635        5.7114092121        4.0531043898
  C        22.8264469435        4.4052548027        5.8558230490
  O        21.9895000375        4.8225351685        6.6820282853
  O        23.6894031726        3.6047114215        6.2926097850
  C        21.8909480395        3.6949276293        3.3687358937
  H        22.4225028128        3.6357356140        2.3593344285
  H        21.8046802189        2.7616620679        4.0112517904
  C        20.5777868149        4.5810650441        3.2316127805
  H        20.4418666377        4.6770844658        4.3588505368
  C        20.8962313450        5.8998582302        2.3979164316
  O        21.4276841347        5.8039327763        1.2499245531
  O        20.2866553591        6.9950962515        2.6780710155
  C        19.0508328563        4.6683804278        2.7266914368
  H        19.0055636561        4.7394864826        1.6345119780
  H        18.7234739144        5.5464164270        3.1466961989
  C        18.3894192352        3.4638291420        3.2621984744
  H        19.0411342898        2.6747502390        2.8054430221
  C        18.4715147030        3.6102600027        4.7926656074
  O        18.2400455213        4.6613389555        5.3690662528
  O        18.5930922130        2.7281519806        5.7312593521
  C        16.8336479493        3.0438305248        3.2213045779
  H        16.5923811017        2.6377331096        2.2097039102
  H        16.5345197382        2.6815663832        4.2111156119
  C        16.0889636988        4.5345557770        3.1328204682
  H        16.6392049982        5.4073667466        3.4183921442
  C        15.8597125155        4.6664253532        1.5378597709
  O        16.4008138235        5.7897835270        1.2329962357
  O        15.4349656110        3.9187307118        0.6494756456
  C        14.8670767900        4.5838223350        4.0318116524
  H        15.2903879528        4.5190637116        5.0759296106
  H        14.6090378924        5.6452557723        4.1470155075
  C        14.3834182348        1.5964635664        3.6552160414
  O        14.4701311962        1.5926049361        2.4948824062
  O        14.4302011629        1.5714031970        4.8399721771
  C        13.8738039897        3.6285212217        3.5947143043
  H        13.9505318559        3.5245429980        2.5245383090
  C        12.3945609570        3.5511717705        3.9197558631
  H        12.0942304512        2.7125648990        3.2821842404
  H        11.8896452324        3.2433070183        4.8440546051
  C        11.6673489395        4.6184854865        3.3887980529
  H        11.7300187358        4.5889016178        2.3054672910
  C        11.9378563911        5.9174004572        4.0365243079
  O        12.4959334110        5.7352059571        5.2290680693
  O        11.6029762295        7.0020705144        3.5062073357
  C        10.1164124648        4.6460958152        3.6090841856
  H         9.7262262582        4.5589589082        4.6472963522
  H         9.8541953879        5.6937824741        3.3465824609
  C         9.4748461304        3.6981174955        2.6386214445
  H         9.9160768823        2.6770957847        2.9042237319
  C         9.9481353156        3.7363715234        1.1473700091
  O         9.6908088138        2.7518776272        0.4138176631
  O        10.5863607165        4.7592401116        0.7790241173
  C         7.9223017336        3.5905517244        2.6591558086
  H         7.5330599122        4.3571249604        1.9375566402
  H         7.5026951347        2.6717154910        2.3154520668
  C         7.2392240999        3.9295158972        4.0986214314
  H         7.8097923687        3.3479093846        4.8595789838
  C         7.3114516011        5.5077579557        4.1705749394
  O         6.9639926540        5.8625661154        3.0314320709
  O         7.7028105089        5.8298037375        5.3529324825
  C         5.7094549999        3.6879581495        4.1635053795
  H         5.3068796934        4.1127995138        3.2105408339
  H         5.3274114004        4.3852328461        4.8933681216
  C         5.2428172922        2.2441956517        4.3820085297
  H         5.9402801850        1.5976946327        3.8454540749
  C         5.4393565067        1.6681621247        5.8512645210
  O         5.8874605686        2.6920542194        6.5660240494
  O         5.2184556277        0.4002485575        6.0274740646
  C         3.9056403658        1.6102414675        3.8171272492
  H         3.9085910953        1.6188009962        2.6881461101
  H         3.8617943217        0.5061488013        4.0540044186
  C         2.7538623185        2.7947594953        4.0938622188
  H         3.3396389327        3.6507670927        3.7053051346
  C         1.5098182772        2.8537868934        3.0817872563
  O         1.9515502103        3.3269506513        2.0147235220
  O         0.3705321055        2.7019984424        3.5081400948
  C         2.2629923375        2.7480195241        5.5690686339
  H         2.6397654535        1.7886147226        6.0152456262
  H         2.3711764635        3.5970464124        6.3044120611
  H         1.1667625662        2.7340973157        5.5508059146
 Cu        19.9081011023        4.0995482694        6.9806747718
 Pb        13.3699316851        4.0449846381        6.4020071588
  O        20.7713198128        6.9789076823       10.4374128965
  H        20.7798805703        5.9491761617       10.5946008122
  H        21.1536621260        7.0555603294       11.3723733648
  O        18.4949484613        4.6387960487        9.3199951810
  H        19.4740542818        4.6148003638        9.1622229926
  H        18.2501071160        5.5561820250        9.5542129444
  O        15.0174424987        1.4653045270        7.6763135804
  H        14.9524105391        1.5613572549        8.5923157929
  H        15.0795925079        0.4535830804        7.6432540271
  O        12.2489581415        5.7706025366        8.3774194836
  H        12.0805392091        5.8000718285        9.3520423266
  H        12.2025775330        6.8952001101        8.1080137699
  O        19.3876878661        5.9279776121        6.9974399380
  H        19.5274441975        5.6603042806        7.9460797443
  H        19.7678358773        6.8878575802        6.8976914416
  O        21.1772878726        2.6891535728        6.6273100083
  H        22.1708237974        2.6783935941        6.7714210286
  H        20.9673346186        1.7333439222        6.2396249158
  O        17.9053770985        0.4033384087        4.7767651224
  H        18.1113047688       -0.6954882894        4.5772846235
  H        17.6833895843        0.3883363320        5.7408118666
  O        14.7909579672        5.8308938724        7.6050068488
  H        15.6239454820        5.7658886174        6.9141498527
  H        14.6392873614        6.8660036434        7.5295445275
  O        11.0143168938        1.4957160587        5.3822772173
  H        11.1325938804        0.4702982830        5.3166356746
  H        10.1913488427        1.5348255822        4.8855117902
  O        24.1808925345        4.5198923291        9.1564493194
  H        23.9442439278        4.2892929508        8.1846739826
  H        24.0071801544        5.4736370562        9.1984983333
  O         9.3797579746        4.6193694269        6.9881730016
  H         8.9344725372        4.6874648976        7.9743312943
  H         8.7269280996        4.9692586697        6.3105704120
  O        11.6883363912        8.1418905198        6.7171644936
  H        12.3168174876        8.9760604949        6.7872330593
  H        11.8169088563        7.0799488760        6.5258814658
  O        16.5165736032        5.9355317015        5.8037199137
  H        17.4866411209        5.6710805980        5.5748979523
  H        16.3693292245        6.9304328934        5.5980416199
  O        12.7050300552       -0.7700071193        7.7843958982
  H        11.6735924382       -0.8235372876        7.9970392836
  H        13.0921614830       -0.7764461447        8.6800924310
  O        19.3551509390        2.6818002169        9.1425863416
  H        19.4775060493        1.6859838623        8.9048728183
  H        20.2973107763        2.9120861275        9.1936735160
  O        20.3651942821        8.1474501889        5.4529489203
  H        19.9915736284        8.1205004261        4.5616776349
  H        20.7699400711        9.0150838083        5.3719520576
  O        14.3508145444        6.9996374361        3.1168048856
  H        15.2093169310        7.0041564887        2.5792703419
  H        14.2585840233        8.0784621401        3.3234063690
  O        11.4693899646        1.6066257774        8.8667337568
  H        11.2065276951        1.6466650087        9.8018212164
  H        10.6711204075        1.5928971401        8.3617107436
  O        14.2599680702        2.7040358819       10.7872346553
  H        14.0810382147        1.7075197133       10.7878904150
  H        15.2834217958        2.7902577446       10.8896348710
  O        16.2436947147        3.6937904409        9.1413478859
  H        17.1372632075        3.9775611205        9.3873126655
  H        15.6702167436        4.4621750828        9.0256288009
  O        14.2668110729        5.7746663370       10.6780058059
  H        13.9298952298        4.8398067990       10.7224282607
  H        14.8315684107        5.7643342714       11.5114126954
  O        21.4773388606        4.1042401091        9.7337424979
  H        21.4236602419        4.1604019626        8.7607102754
  H        22.1846584639        4.8298864333        9.8204693278
     166
 i =      192, time =       57.600, E =     -1044.0783546945
  C        27.7488042484        5.7641059382        6.3048410871
  O        27.8706788485        6.9883786846        6.7060575803
  O        28.6577659984        5.0861442985        5.6432565633
  C        26.4530020258        4.9728122285        6.5567568424
  H        26.5888889708        4.0376944142        6.0667428240
  H        26.2639925441        4.8552750617        7.6722405342
  C        25.3592688745        5.8869361095        5.8808098455
  H        24.3563686907        5.8502244673        6.4078004576
  H        25.6810315789        6.9173737916        6.1195632610
  C        25.3286314767        5.7943048580        4.3888861798
  H        26.3696644419        5.4635625423        4.1639519479
  C        25.0987200804        6.8468685249        3.2602245933
  O        24.7768501231        8.1237259964        3.2701934506
  O        25.3605541185        6.0414406128        2.1498899098
  C        24.4619951675        4.6012199089        3.8918898344
  H        24.5058643655        4.6544183159        2.8076110625
  H        24.9034154489        3.6159606145        4.2294072317
  C        22.9452166397        4.6723431661        4.2945645496
  H        22.7262832934        5.7106486136        4.0519236159
  C        22.8292137063        4.4034806899        5.8589687857
  O        21.9883204375        4.8214719304        6.6831425135
  O        23.6950277042        3.6045316479        6.2954848106
  C        21.8925105671        3.6952310931        3.3669367885
  H        22.4217191598        3.6235019144        2.3548747160
  H        21.8033838561        2.7591149428        4.0159297725
  C        20.5772689084        4.5800519176        3.2302722446
  H        20.4422325472        4.6742605674        4.3512704632
  C        20.8973372506        5.8970383796        2.3972652881
  O        21.4288475290        5.8053336781        1.2506213881
  O        20.2848109589        6.9946023973        2.6744405837
  C        19.0510736966        4.6698873280        2.7264328680
  H        19.0096143773        4.7409286485        1.6387036396
  H        18.7342037154        5.5434354255        3.1494249694
  C        18.3853263616        3.4631746517        3.2613318905
  H        19.0399147000        2.6732099011        2.8091195797
  C        18.4685795373        3.6141781583        4.7930358941
  O        18.2404461129        4.6649626488        5.3665957827
  O        18.5942289071        2.7280131442        5.7301134311
  C        16.8304301693        3.0439229153        3.2188405973
  H        16.5886625174        2.6397725020        2.2095210470
  H        16.5368139368        2.6795570379        4.2068273189
  C        16.0857114594        4.5351488930        3.1325945457
  H        16.6361635166        5.4071245079        3.4154524275
  C        15.8600853067        4.6690655072        1.5381005116
  O        16.4022040125        5.7887327116        1.2262348406
  O        15.4365449355        3.9146547586        0.6504275339
  C        14.8665713489        4.5822057029        4.0321909972
  H        15.2919988285        4.5107537825        5.0735816936
  H        14.6084517930        5.6523877020        4.1492531082
  C        14.3857079314        1.5948338200        3.6571677359
  O        14.4717039371        1.5969428129        2.4903753832
  O        14.4306067013        1.5681985421        4.8330850654
  C        13.8748026275        3.6317160437        3.5931635124
  H        13.9489255025        3.5198144244        2.5276127949
  C        12.3977835900        3.5526354333        3.9204913813
  H        12.0944739662        2.7062186918        3.2938665886
  H        11.8886432185        3.2393114052        4.8415244640
  C        11.6653110538        4.6209578863        3.3889456037
  H        11.7315261770        4.5960803023        2.3126459864
  C        11.9402780178        5.9159669446        4.0354066079
  O        12.4984538314        5.7385287578        5.2263879942
  O        11.6034876181        7.0006462437        3.5053235486
  C        10.1160446335        4.6454652699        3.6098106566
  H         9.7248260689        4.5639955654        4.6477651759
  H         9.8513277515        5.6903086249        3.3442426372
  C         9.4738516389        3.6991486932        2.6382575757
  H         9.9167325376        2.6705458226        2.9048543323
  C         9.9477554904        3.7365213838        1.1453042918
  O         9.6880989879        2.7525057531        0.4105984283
  O        10.5884256820        4.7579434875        0.7787347601
  C         7.9200886144        3.5904580223        2.6564438401
  H         7.5188959590        4.3579345423        1.9304586523
  H         7.5059238986        2.6644118486        2.3278929731
  C         7.2385502698        3.9294703414        4.0963461488
  H         7.8223935532        3.3454966715        4.8613397462
  C         7.3126328419        5.5067197441        4.1712526818
  O         6.9637161103        5.8625758516        3.0328641830
  O         7.7030625756        5.8312881326        5.3527959829
  C         5.7095300630        3.6889435438        4.1654107811
  H         5.3045031897        4.1058071353        3.2092800180
  H         5.3289565323        4.3756141007        4.8963319009
  C         5.2417366756        2.2417697084        4.3807067931
  H         5.9464784118        1.5961527979        3.8426718229
  C         5.4405859073        1.6676409379        5.8526579544
  O         5.8867232563        2.6946331385        6.5688132749
  O         5.2212605638        0.4007678362        6.0273844410
  C         3.9025553384        1.6080390121        3.8175500050
  H         3.9037243280        1.6216612954        2.6991453818
  H         3.8649510976        0.5114767985        4.0521998300
  C         2.7523465205        2.7944551927        4.0902881892
  H         3.3438845712        3.6513058783        3.7001830162
  C         1.5113475528        2.8566635733        3.0799404646
  O         1.9489844880        3.3259310056        2.0143884635
  O         0.3684735807        2.7034382066        3.5071689214
  C         2.2623230752        2.7455663561        5.5681275478
  H         2.6392607574        1.7916605444        6.0043487299
  H         2.3806297928        3.6007067963        6.3064404858
  H         1.1667686570        2.7354347182        5.5431636830
 Cu        19.9082167251        4.0976536545        6.9798941329
 Pb        13.3702003360        4.0456879733        6.4019564013
  O        20.7696126979        6.9823659242       10.4358938831
  H        20.7812879042        5.9508527204       10.5908367765
  H        21.1586251511        7.0481602806       11.3728464112
  O        18.4917055325        4.6407859498        9.3271341294
  H        19.4655691147        4.6159503260        9.1708162857
  H        18.2503854953        5.5584995729        9.5640275023
  O        15.0183803456        1.4651925354        7.6757045763
  H        14.9544884319        1.5537039818        8.5899611402
  H        15.0900071347        0.4450419507        7.6454907799
  O        12.2502288588        5.7770445902        8.3782185823
  H        12.0776772372        5.8018520584        9.3447295186
  H        12.2101158700        6.8932659909        8.1142861343
  O        19.3851485746        5.9275581967        6.9968058788
  H        19.5120437821        5.6451365090        7.9427697357
  H        19.7564027705        6.8939838128        6.9046597254
  O        21.1771471032        2.6890952995        6.6242902398
  H        22.1813255259        2.6822594059        6.7710915247
  H        20.9651728919        1.7313998458        6.2381621899
  O        17.9020976925        0.4008274424        4.7730870351
  H        18.1054272002       -0.6959686677        4.5765453380
  H        17.6979388906        0.3854064679        5.7356811004
  O        14.7911246820        5.8315840925        7.6032240618
  H        15.6261224987        5.7638961690        6.9091969432
  H        14.6370295897        6.8635837439        7.5267888219
  O        11.0106867254        1.4929808225        5.3862342479
  H        11.1310043169        0.4565552857        5.3278521115
  H        10.1905056019        1.5275290550        4.8790403625
  O        24.1826970588        4.5168461046        9.1549527843
  H        23.9473595921        4.2866837207        8.1864651263
  H        24.0193152215        5.4750101835        9.1979838814
  O         9.3781751736        4.6213887287        6.9915913126
  H         8.9467718327        4.7034986644        7.9775547797
  H         8.7328043830        4.9686392413        6.3046250231
  O        11.6874977027        8.1412371730        6.7209883758
  H        12.3181951756        8.9791827036        6.7906228248
  H        11.8167796284        7.0817762257        6.5280702439
  O        16.5172099570        5.9362641251        5.8043509716
  H        17.4917101840        5.6643985922        5.5710143733
  H        16.3687686707        6.9247823523        5.5926563875
  O        12.7065344021       -0.7652457603        7.7866709626
  H        11.6821860281       -0.8214731352        8.0113631597
  H        13.1046139681       -0.7775408989        8.6758864554
  O        19.3557202547        2.6804198565        9.1411645069
  H        19.4751757795        1.6813224890        8.9072754044
  H        20.3027537655        2.9088774069        9.1963077283
  O        20.3634752378        8.1502265113        5.4535446526
  H        19.9898529708        8.1188067871        4.5606050847
  H        20.7664014105        9.0227690269        5.3802056984
  O        14.3530312961        6.9993662073        3.1152689567
  H        15.2109771399        7.0018416350        2.5722081712
  H        14.2484442053        8.0738264161        3.3106685126
  O        11.4642232648        1.6031310991        8.8656396594
  H        11.1972880020        1.6412243684        9.7986966185
  H        10.6756607015        1.5992519466        8.3559608843
  O        14.2599860775        2.7008058080       10.7924738717
  H        14.0891566824        1.7035399544       10.7987852149
  H        15.2847762452        2.8027544495       10.8949795541
  O        16.2423984922        3.6904910363        9.1404003549
  H        17.1350594011        3.9787699493        9.3942448511
  H        15.6658103398        4.4714895369        9.0325291798
  O        14.2654540465        5.7695761017       10.6808954259
  H        13.9353196039        4.8242039276       10.7343533959
  H        14.8378579161        5.7662082247       11.5152152345
  O        21.4768319673        4.1069185103        9.7344402620
  H        21.4132602637        4.1663877466        8.7660864981
  H        22.1862206093        4.8292990699        9.8168265122
     166
 i =      193, time =       57.900, E =     -1044.0821092346
  C        27.7509264534        5.7645782491        6.3041317460
  O        27.8673100012        6.9879584436        6.7034955772
  O        28.6613185992        5.0844004988        5.6456606157
  C        26.4517419502        4.9702063508        6.5560382708
  H        26.5975865777        4.0451810672        6.0591369729
  H        26.2717579428        4.8477400877        7.6743620238
  C        25.3631099583        5.8880878690        5.8830212787
  H        24.3597399233        5.8562440789        6.4108247859
  H        25.6847447624        6.9240060228        6.1210469571
  C        25.3280722375        5.7920621284        4.3918719995
  H        26.3830768236        5.4513725759        4.1653064414
  C        25.0988400501        6.8482976832        3.2553539519
  O        24.7792355256        8.1247279778        3.2667690205
  O        25.3599605040        6.0436531758        2.1545129998
  C        24.4656608592        4.5981775000        3.8912795077
  H        24.5087672460        4.6530546354        2.8090808184
  H        24.9030686387        3.6234856751        4.2326106467
  C        22.9441659128        4.6698189394        4.2946560544
  H        22.7297736649        5.7077600393        4.0533519997
  C        22.8328583881        4.4010798182        5.8620720682
  O        21.9869652650        4.8203099655        6.6841117894
  O        23.7001622639        3.6046721167        6.2982201720
  C        21.8947491826        3.6955915971        3.3655629907
  H        22.4199272083        3.6118909887        2.3515418284
  H        21.8015696492        2.7579749204        4.0173925644
  C        20.5767836755        4.5786171375        3.2287940439
  H        20.4419860271        4.6714221775        4.3434182848
  C        20.8976679613        5.8938085251        2.3967939275
  O        21.4296069960        5.8069994954        1.2514931325
  O        20.2824803393        6.9942826233        2.6708397151
  C        19.0511863551        4.6708732284        2.7258743606
  H        19.0110948785        4.7424958037        1.6429381791
  H        18.7453765125        5.5462003671        3.1538655236
  C        18.3806665470        3.4620625820        3.2602658602
  H        19.0368499300        2.6731546517        2.8134258986
  C        18.4652706684        3.6176908699        4.7933542327
  O        18.2410873078        4.6691183494        5.3642281381
  O        18.5950321025        2.7279611987        5.7284880859
  C        16.8276819658        3.0440166980        3.2159759657
  H        16.5849555777        2.6399253187        2.2111159213
  H        16.5392468882        2.6798967455        4.2041398385
  C        16.0824031649        4.5350320698        3.1326717738
  H        16.6347156284        5.4072037538        3.4119984736
  C        15.8605421107        4.6716217358        1.5385440231
  O        16.4024359887        5.7882929168        1.2194754608
  O        15.4382746106        3.9112042078        0.6512267986
  C        14.8663321401        4.5815409401        4.0322974774
  H        15.2936263944        4.5060255787        5.0720975996
  H        14.6068483227        5.6603293841        4.1525829268
  C        14.3882393772        1.5936074801        3.6588882331
  O        14.4734815710        1.6014619063        2.4870279632
  O        14.4313645552        1.5648901456        4.8262555634
  C        13.8748379578        3.6346184953        3.5922776073
  H        13.9481426727        3.5146841699        2.5318641260
  C        12.4006878935        3.5545498269        3.9211349671
  H        12.0946196934        2.6990432176        3.3047779000
  H        11.8872052120        3.2351403330        4.8376154373
  C        11.6631917585        4.6230770331        3.3887223675
  H        11.7339643109        4.6030263915        2.3164357241
  C        11.9425623195        5.9150842611        4.0345607668
  O        12.5009824383        5.7418715569        5.2242725034
  O        11.6041798908        6.9990586371        3.5047106479
  C        10.1156572021        4.6450809313        3.6099934208
  H         9.7224631385        4.5672263161        4.6493482239
  H         9.8481971640        5.6903011158        3.3421213871
  C         9.4732319297        3.6989804146        2.6377048107
  H         9.9149800969        2.6665691808        2.9056660220
  C         9.9463295475        3.7367846424        1.1433597309
  O         9.6858273860        2.7532874933        0.4078914891
  O        10.5906075729        4.7561430703        0.7787599003
  C         7.9174929351        3.5905880308        2.6541592005
  H         7.5056661565        4.3595408417        1.9235137451
  H         7.5129992483        2.6547639834        2.3389725315
  C         7.2388018090        3.9294275053        4.0934098680
  H         7.8343504024        3.3454599972        4.8610055795
  C         7.3143979398        5.5055459128        4.1726212350
  O         6.9634644563        5.8635831038        3.0342799230
  O         7.7031665657        5.8325303569        5.3529854372
  C         5.7085759458        3.6901201742        4.1660379361
  H         5.3031465230        4.0987751552        3.2077600858
  H         5.3286900819        4.3665031709        4.8994814464
  C         5.2406334844        2.2388100992        4.3797355263
  H         5.9531372432        1.5949768109        3.8407376481
  C         5.4423371755        1.6672431977        5.8543512101
  O         5.8858887237        2.6968284511        6.5719861688
  O         5.2241733509        0.4006027747        6.0272611641
  C         3.8997513915        1.6060962055        3.8175970136
  H         3.9000242213        1.6205173276        2.7101239233
  H         3.8687531243        0.5144449327        4.0491607753
  C         2.7512067467        2.7951170936        4.0868488219
  H         3.3439808630        3.6502814666        3.6963852374
  C         1.5132869242        2.8594475799        3.0786533658
  O         1.9467690599        3.3261036125        2.0141801849
  O         0.3665049994        2.7053419882        3.5059058365
  C         2.2615614901        2.7430694268        5.5667984551
  H         2.6360383708        1.7961901174        5.9952844894
  H         2.3912336807        3.6051829979        6.3084178086
  H         1.1675992651        2.7364401279        5.5353420603
 Cu        19.9084778278        4.0960503537        6.9791795385
 Pb        13.3704575091        4.0464873413        6.4021606685
  O        20.7687085191        6.9853308959       10.4349085930
  H        20.7829518776        5.9538941731       10.5865237178
  H        21.1636822269        7.0407556091       11.3714715217
  O        18.4887525552        4.6437886055        9.3343328244
  H        19.4567709306        4.6194813211        9.1793550893
  H        18.2524323195        5.5605349433        9.5751045794
  O        15.0192297337        1.4651490826        7.6753925491
  H        14.9573392202        1.5494572960        8.5894052270
  H        15.0996273055        0.4335986000        7.6477092256
  O        12.2510691402        5.7837900126        8.3788180969
  H        12.0722708036        5.8036436525        9.3391922447
  H        12.2163118729        6.8921877704        8.1226296433
  O        19.3829128809        5.9273750435        6.9961844228
  H        19.4968054849        5.6306929361        7.9363351081
  H        19.7460164853        6.8968578231        6.9112025480
  O        21.1766823058        2.6889563348        6.6219866620
  H        22.1912164711        2.6879025672        6.7710468290
  H        20.9614531053        1.7305484959        6.2376462664
  O        17.8990103467        0.3982871391        4.7695833732
  H        18.0982101221       -0.6995471255        4.5766207610
  H        17.7131861022        0.3831749201        5.7334220939
  O        14.7907812187        5.8318845900        7.6005122064
  H        15.6248948652        5.7624354253        6.9058122870
  H        14.6327590154        6.8623848474        7.5212708777
  O        11.0073520648        1.4909681105        5.3897910175
  H        11.1276171164        0.4426731445        5.3359939973
  H        10.1881088361        1.5239394148        4.8737268617
  O        24.1844111665        4.5143308306        9.1535731471
  H        23.9487519720        4.2807683697        8.1880872867
  H        24.0331352626        5.4747303165        9.1971532223
  O         9.3762500603        4.6236494200        6.9959035133
  H         8.9564238681        4.7155053168        7.9770196897
  H         8.7381895906        4.9675685836        6.2995296102
  O        11.6868717879        8.1407875461        6.7247669214
  H        12.3191791216        8.9809235223        6.7952141766
  H        11.8188003438        7.0823009412        6.5305734606
  O        16.5176621773        5.9362049913        5.8059606317
  H        17.4956226130        5.6596872780        5.5657800127
  H        16.3701667694        6.9201963933        5.5883900182
  O        12.7081667476       -0.7606134128        7.7888894049
  H        11.6922322700       -0.8186503855        8.0244972134
  H        13.1167912024       -0.7809617824        8.6711541779
  O        19.3559707716        2.6786930644        9.1400078154
  H        19.4706174003        1.6753518977        8.9102659358
  H        20.3071517759        2.9042835282        9.2020120363
  O        20.3624689518        8.1524716030        5.4537291546
  H        19.9883023730        8.1169781985        4.5582849714
  H        20.7626715555        9.0298228118        5.3884635040
  O        14.3551447944        6.9994914503        3.1131226066
  H        15.2136107749        7.0001098337        2.5630601875
  H        14.2397079422        8.0673684426        3.2961489227
  O        11.4590640244        1.6001488500        8.8650565129
  H        11.1895832712        1.6342325643        9.7966120319
  H        10.6780874604        1.6052812604        8.3501768787
  O        14.2606366393        2.6968896469       10.7976590278
  H        14.0957747674        1.7016588403       10.8091429814
  H        15.2847572987        2.8162771747       10.8976295595
  O        16.2408886311        3.6877099348        9.1392167493
  H        17.1362177827        3.9799336661        9.3988405629
  H        15.6594517353        4.4797245484        9.0394247461
  O        14.2640483023        5.7645138534       10.6838825520
  H        13.9429136657        4.8088614743       10.7463419855
  H        14.8456980476        5.7683525402       11.5165727234
  O        21.4763863942        4.1090948038        9.7350853030
  H        21.4035726474        4.1727269500        8.7711865595
  H        22.1836709783        4.8290871230        9.8146435075
     166
 i =      194, time =       58.200, E =     -1044.0861320354
  C        27.7533028769        5.7652927329        6.3034197183
  O        27.8643877802        6.9874915897        6.7015437938
  O        28.6650090226        5.0825677960        5.6472746290
  C        26.4507384013        4.9674462831        6.5552090477
  H        26.6045059248        4.0508091936        6.0522143742
  H        26.2806771501        4.8381176206        7.6743132710
  C        25.3666392895        5.8894957385        5.8848711429
  H        24.3629499996        5.8611260123        6.4109442172
  H        25.6873506170        6.9334097630        6.1213095544
  C        25.3271177467        5.7904686719        4.3945336260
  H        26.3950242303        5.4400339107        4.1680848380
  C        25.0988114377        6.8498214963        3.2501052588
  O        24.7824584347        8.1260820131        3.2639192866
  O        25.3589459125        6.0456559599        2.1594457820
  C        24.4692958119        4.5943822307        3.8914517740
  H        24.5136073133        4.6517914552        2.8098024095
  H        24.9038013208        3.6314129800        4.2364475861
  C        22.9439986467        4.6671670721        4.2950543164
  H        22.7318957431        5.7052098013        4.0568565893
  C        22.8364218210        4.3995346615        5.8649200448
  O        21.9854802366        4.8190577590        6.6858144798
  O        23.7052741594        3.6053567075        6.3006109123
  C        21.8975434726        3.6956268022        3.3643713601
  H        22.4196641783        3.6014107954        2.3488530756
  H        21.8003810936        2.7570761731        4.0197076354
  C        20.5770624761        4.5771823091        3.2269522307
  H        20.4419888082        4.6696529153        4.3343961257
  C        20.8978864042        5.8909224729        2.3955302824
  O        21.4300744592        5.8085683071        1.2522655389
  O        20.2798534151        6.9939196377        2.6678914030
  C        19.0513481191        4.6715938626        2.7248794724
  H        19.0135512193        4.7453943799        1.6454319724
  H        18.7563780481        5.5517414330        3.1610654479
  C        18.3755975601        3.4612972071        3.2587296449
  H        19.0303079059        2.6747246035        2.8177621955
  C        18.4617950905        3.6211388548        4.7939895329
  O        18.2415627008        4.6732409575        5.3622169098
  O        18.5955917013        2.7276236533        5.7269232420
  C        16.8241506075        3.0436145592        3.2130461172
  H        16.5799465953        2.6393023930        2.2115401207
  H        16.5405516580        2.6771956509        4.2036469503
  C        16.0796826772        4.5347719278        3.1321715425
  H        16.6347541811        5.4087529863        3.4098266589
  C        15.8617766836        4.6745177384        1.5396251577
  O        16.4027389675        5.7879502758        1.2134476298
  O        15.4402637961        3.9072639593        0.6524267636
  C        14.8660341211        4.5803447984        4.0329835844
  H        15.2969151228        4.5005684459        5.0709543410
  H        14.6018369372        5.6676366396        4.1544624891
  C        14.3907362865        1.5922569418        3.6603053500
  O        14.4756438250        1.6061847330        2.4837244604
  O        14.4314883407        1.5612183988        4.8194936823
  C        13.8750919643        3.6370047268        3.5915396419
  H        13.9467009569        3.5120062858        2.5363425895
  C        12.4030028101        3.5560377276        3.9217206445
  H        12.0975399890        2.6884212782        3.3150345079
  H        11.8860303420        3.2311850113        4.8330109233
  C        11.6615770456        4.6256104316        3.3881162902
  H        11.7354729867        4.6090665127        2.3213868481
  C        11.9444606561        5.9140666294        4.0333302654
  O        12.5034480699        5.7458945117        5.2229097817
  O        11.6047976586        6.9973738901        3.5038666099
  C        10.1155658119        4.6439218441        3.6102327144
  H         9.7176318604        4.5721911420        4.6504253125
  H         9.8440492021        5.6893031611        3.3385583560
  C         9.4728530828        3.6992393389        2.6366695088
  H         9.9121766858        2.6635693551        2.9070614524
  C         9.9451024543        3.7373864281        1.1412621200
  O         9.6839307741        2.7538338550        0.4044976296
  O        10.5923028017        4.7542349402        0.7788850379
  C         7.9146232732        3.5919967717        2.6517389557
  H         7.4956208111        4.3599766229        1.9173154039
  H         7.5177842237        2.6452625156        2.3497271671
  C         7.2391792916        3.9300411460        4.0903494658
  H         7.8418172240        3.3463235293        4.8617716813
  C         7.3157020411        5.5037037719        4.1732858672
  O         6.9635190936        5.8650111896        3.0362719467
  O         7.7030245426        5.8338779859        5.3539146071
  C         5.7082477072        3.6918309566        4.1669238383
  H         5.3034094709        4.0899855976        3.2050959099
  H         5.3287841021        4.3577091159        4.9057075134
  C         5.2394445003        2.2366436405        4.3783342567
  H         5.9595003909        1.5944088086        3.8388155090
  C         5.4435540433        1.6669783429        5.8559460262
  O         5.8849714198        2.6991810915        6.5747148437
  O         5.2274656654        0.4003552054        6.0267569434
  C         3.8971225380        1.6040269822        3.8170976556
  H         3.9011326140        1.6177233021        2.7229362164
  H         3.8729707870        0.5140714187        4.0489412584
  C         2.7498087238        2.7962191948        4.0836283060
  H         3.3456144460        3.6485201324        3.6944451844
  C         1.5155270316        2.8615519093        3.0779544281
  O         1.9445136322        3.3264208157        2.0135914214
  O         0.3648303614        2.7077805117        3.5039109044
  C         2.2605379821        2.7408648458        5.5655692002
  H         2.6329076487        1.7985301580        5.9851699671
  H         2.4001672606        3.6069030190        6.3100545838
  H         1.1685454139        2.7391141970        5.5273907268
 Cu        19.9088235939        4.0946175738        6.9786032908
 Pb        13.3706768444        4.0473182803        6.4023169648
  O        20.7684849677        6.9882316412       10.4343080855
  H        20.7838892787        5.9586976830       10.5809013788
  H        21.1688344465        7.0338792502       11.3711312410
  O        18.4853170828        4.6463788880        9.3409144877
  H        19.4457458968        4.6223332793        9.1893630289
  H        18.2539917652        5.5626779639        9.5859758280
  O        15.0203569267        1.4656711765        7.6751546115
  H        14.9605876625        1.5473831707        8.5913155637
  H        15.1071574149        0.4214880031        7.6480959146
  O        12.2518162430        5.7908530401        8.3795273113
  H        12.0686413543        5.8062878631        9.3324834565
  H        12.2239776767        6.8889276143        8.1315997152
  O        19.3805077964        5.9273591797        6.9959252531
  H        19.4832730235        5.6163937765        7.9285525349
  H        19.7373242698        6.8990954204        6.9179027365
  O        21.1769247220        2.6889858284        6.6195217240
  H        22.2012434608        2.6951709904        6.7692012774
  H        20.9583411189        1.7273669655        6.2355038049
  O        17.8960058107        0.3952953764        4.7663950045
  H        18.0910034841       -0.7019084065        4.5775100698
  H        17.7276130607        0.3819655721        5.7328144261
  O        14.7901814125        5.8320163095        7.5982627426
  H        15.6259257343        5.7632482308        6.9055473930
  H        14.6297058799        6.8632992181        7.5144398019
  O        11.0038830402        1.4891957349        5.3936041595
  H        11.1228589826        0.4336623312        5.3452412242
  H        10.1824986986        1.5221551274        4.8679835693
  O        24.1855924930        4.5119157601        9.1521290568
  H        23.9494176197        4.2759353056        8.1894886113
  H        24.0456738838        5.4745501046        9.1959564012
  O         9.3745244455        4.6261264261        7.0006191683
  H         8.9665765320        4.7253038193        7.9741328421
  H         8.7432219966        4.9672166896        6.2970456423
  O        11.6857976168        8.1401432553        6.7281456636
  H        12.3175598487        8.9859146357        6.7989382548
  H        11.8199140321        7.0827158053        6.5345988846
  O        16.5174843608        5.9366059210        5.8067240066
  H        17.5015380373        5.6583243754        5.5624543587
  H        16.3714605070        6.9172796599        5.5846297935
  O        12.7098235774       -0.7561226370        7.7914761299
  H        11.7051954910       -0.8121206257        8.0358781004
  H        13.1304373202       -0.7863908284        8.6674618270
  O        19.3563690906        2.6769743112        9.1391211103
  H        19.4665771510        1.6666561148        8.9130035557
  H        20.3120795076        2.8978695823        9.2051870449
  O        20.3616226136        8.1546552060        5.4541452694
  H        19.9850576245        8.1159570218        4.5540010094
  H        20.7583387466        9.0381623013        5.3972891008
  O        14.3569155676        6.9998594004        3.1112357704
  H        15.2186098339        6.9989796978        2.5566460951
  H        14.2294253536        8.0583628921        3.2828328964
  O        11.4539161136        1.5974157918        8.8644120881
  H        11.1829709775        1.6255549579        9.7942049019
  H        10.6786952508        1.6099501812        8.3420383344
  O        14.2614405169        2.6930375048       10.8027697682
  H        14.1011215734        1.6974218835       10.8206047111
  H        15.2820257485        2.8266156704       10.8979338467
  O        16.2401866694        3.6850680963        9.1388101745
  H        17.1379913447        3.9812742543        9.4034193565
  H        15.6549830496        4.4884002817        9.0460693996
  O        14.2627751228        5.7597603230       10.6862436966
  H        13.9491670062        4.7920086184       10.7597009002
  H        14.8531025720        5.7687263100       11.5176663836
  O        21.4766484648        4.1110038285        9.7362120285
  H        21.3923779050        4.1787376216        8.7732027244
  H        22.1793975619        4.8273176832        9.8076256028
     166
 i =      195, time =       58.500, E =     -1044.0892282678
  C        27.7562676967        5.7664023473        6.3024467701
  O        27.8615289440        6.9867301328        6.7003786832
  O        28.6684395599        5.0813824234        5.6489838754
  C        26.4498087172        4.9654138161        6.5538772173
  H        26.6103190936        4.0563912558        6.0467715979
  H        26.2903023032        4.8299235630        7.6746942663
  C        25.3702798762        5.8903558047        5.8867814008
  H        24.3682482750        5.8672884055        6.4106739944
  H        25.6882332549        6.9408533940        6.1228840477
  C        25.3264594159        5.7892086835        4.3976302582
  H        26.4073957793        5.4296812391        4.1692026308
  C        25.0985123389        6.8512779825        3.2449290923
  O        24.7860969929        8.1277798317        3.2610846075
  O        25.3574769925        6.0475494440        2.1640323107
  C        24.4724755881        4.5909991180        3.8909060273
  H        24.5211521352        4.6497427891        2.8091900068
  H        24.9073052102        3.6391641338        4.2416217370
  C        22.9443339588        4.6652256018        4.2942480375
  H        22.7320302229        5.7044066574        4.0617270310
  C        22.8393048664        4.3980829002        5.8683216529
  O        21.9836624264        4.8184264119        6.6871912995
  O        23.7100187194        3.6056989767        6.3027315658
  C        21.9003720528        3.6956534888        3.3642213429
  H        22.4185397599        3.5906167035        2.3450965934
  H        21.7991321639        2.7567687223        4.0209454550
  C        20.5768633046        4.5762497148        3.2261531955
  H        20.4424091518        4.6690779347        4.3261080963
  C        20.8985385940        5.8883626665        2.3947073534
  O        21.4307219164        5.8096274919        1.2532334864
  O        20.2773438290        6.9936040297        2.6654537667
  C        19.0517344283        4.6720936794        2.7236520437
  H        19.0147158139        4.7481509101        1.6460973609
  H        18.7644140201        5.5604409099        3.1671580064
  C        18.3709203063        3.4605976528        3.2576833520
  H        19.0235750666        2.6758357940        2.8242857137
  C        18.4577337522        3.6240814864        4.7949819181
  O        18.2418080700        4.6781683286        5.3602170663
  O        18.5967189178        2.7269231702        5.7259596526
  C        16.8206514279        3.0429358225        3.2103760727
  H        16.5754954428        2.6395043547        2.2140267610
  H        16.5430851546        2.6777144914        4.2033600022
  C        16.0773997944        4.5346765955        3.1308976876
  H        16.6381037874        5.4099143320        3.4060708523
  C        15.8630911422        4.6772404317        1.5407182889
  O        16.4036141137        5.7876540675        1.2072376348
  O        15.4424121060        3.9033397672        0.6541721385
  C        14.8659906884        4.5791284514        4.0332891071
  H        15.3008898832        4.4947403588        5.0693207169
  H        14.5996964277        5.6766444332        4.1545263559
  C        14.3930004221        1.5914876970        3.6610525166
  O        14.4778448514        1.6102827484        2.4803173377
  O        14.4315037106        1.5581735237        4.8133871326
  C        13.8759124927        3.6392933413        3.5911815099
  H        13.9425137372        3.5081280171        2.5427770601
  C        12.4049744958        3.5574860322        3.9225946826
  H        12.1016737440        2.6774612792        3.3223296190
  H        11.8872372927        3.2278940668        4.8272250675
  C        11.6597973977        4.6283594453        3.3880588255
  H        11.7367146233        4.6128713941        2.3228876031
  C        11.9463871208        5.9135215540        4.0320407985
  O        12.5060727626        5.7507204167        5.2216162978
  O        11.6058727863        6.9956769696        3.5028570561
  C        10.1152755827        4.6430560174        3.6104669488
  H         9.7146416460        4.5776567994        4.6503718659
  H         9.8388543870        5.6881107799        3.3324282651
  C         9.4725596215        3.6994038062        2.6356388283
  H         9.9094916744        2.6598099324        2.9114978666
  C         9.9440189460        3.7379705654        1.1393241015
  O         9.6822712970        2.7542570840        0.4011543145
  O        10.5948196092        4.7520462411        0.7794277101
  C         7.9121065328        3.5936064045        2.6504294954
  H         7.4838531514        4.3619589513        1.9122911803
  H         7.5262125390        2.6349836648        2.3575343854
  C         7.2394545753        3.9301291676        4.0872969208
  H         7.8501500814        3.3492891728        4.8627523184
  C         7.3163855063        5.5015750356        4.1742116635
  O         6.9635547959        5.8665702108        3.0384575607
  O         7.7027240963        5.8346169930        5.3542628476
  C         5.7071881443        3.6935898446        4.1681018473
  H         5.3034115464        4.0820823713        3.2041519370
  H         5.3289879782        4.3493759951        4.9152081078
  C         5.2384916528        2.2351935894        4.3765172633
  H         5.9654884340        1.5932210603        3.8369190693
  C         5.4446835199        1.6659190450        5.8580054864
  O         5.8834692165        2.7015138542        6.5772756023
  O         5.2297764868        0.3999836104        6.0260654602
  C         3.8951786735        1.6028824271        3.8164449380
  H         3.9011159798        1.6115128509        2.7346516675
  H         3.8761387878        0.5112501548        4.0483003323
  C         2.7489730962        2.7969074412        4.0801212941
  H         3.3445898467        3.6450554008        3.6963253047
  C         1.5179536105        2.8632232714        3.0767221064
  O         1.9425307342        3.3266188359        2.0127441513
  O         0.3641653200        2.7105193304        3.5013222620
  C         2.2588648768        2.7393131862        5.5650193535
  H         2.6316434396        1.8014795147        5.9752146075
  H         2.4119913257        3.6079851460        6.3128614272
  H         1.1691461437        2.7396596001        5.5189164956
 Cu        19.9094441359        4.0929050785        6.9782378092
 Pb        13.3709050579        4.0481398564        6.4025386700
  O        20.7680660399        6.9915392806       10.4331688084
  H        20.7868225673        5.9634163352       10.5768785879
  H        21.1749922849        7.0289517391       11.3699070811
  O        18.4817708949        4.6490791621        9.3470715524
  H        19.4351948575        4.6255660485        9.1992496649
  H        18.2535188364        5.5652914150        9.5960441351
  O        15.0208773875        1.4664512833        7.6748665117
  H        14.9637903162        1.5463057757        8.5990241738
  H        15.1141881801        0.4093636748        7.6451188001
  O        12.2528884852        5.7981207352        8.3804433385
  H        12.0658865309        5.8081508843        9.3248615227
  H        12.2319208131        6.8869428450        8.1414362958
  O        19.3783507036        5.9272437475        6.9959024519
  H        19.4690381103        5.6026681012        7.9228273570
  H        19.7293382701        6.9030733762        6.9241934670
  O        21.1768107720        2.6897327141        6.6168525588
  H        22.2100875516        2.7065720335        6.7699446994
  H        20.9565795195        1.7250128743        6.2337585353
  O        17.8933118079        0.3920250375        4.7636291755
  H        18.0829647235       -0.7045126376        4.5789988276
  H        17.7432876045        0.3799502065        5.7345711870
  O        14.7897887194        5.8323107869        7.5960499782
  H        15.6276145861        5.7652233633        6.9056422465
  H        14.6278342609        6.8661532743        7.5094356306
  O        11.0000781458        1.4881538259        5.3973761937
  H        11.1197284531        0.4264509219        5.3520989436
  H        10.1777786626        1.5217928214        4.8639059079
  O        24.1863216756        4.5095709707        9.1501894261
  H        23.9490354876        4.2737164857        8.1878110431
  H        24.0573828230        5.4756869841        9.1951247713
  O         9.3723613472        4.6284690594        7.0050714946
  H         8.9782639084        4.7356489600        7.9681900126
  H         8.7503892951        4.9665604698        6.2950800126
  O        11.6856265785        8.1394599419        6.7312504366
  H        12.3175461870        8.9891471282        6.8026121507
  H        11.8223151557        7.0815762138        6.5381210676
  O        16.5169370678        5.9373143729        5.8075551580
  H        17.5070388026        5.6572601222        5.5594330918
  H        16.3758788836        6.9140789412        5.5790573417
  O        12.7117650224       -0.7521974654        7.7944709835
  H        11.7182282200       -0.8071000674        8.0468168430
  H        13.1426594905       -0.7935107463        8.6660541617
  O        19.3569745455        2.6751460032        9.1387151783
  H        19.4617294232        1.6592443848        8.9139216564
  H        20.3149727803        2.8916691047        9.2080316658
  O        20.3599742870        8.1566970651        5.4545894052
  H        19.9834693421        8.1136352377        4.5487868125
  H        20.7545548662        9.0454638984        5.4052500457
  O        14.3583976739        7.0007590796        3.1099680939
  H        15.2253379908        6.9969691137        2.5527763923
  H        14.2232358748        8.0501282695        3.2712621955
  O        11.4492683847        1.5941462701        8.8643088440
  H        11.1729036866        1.6137966735        9.7927776021
  H        10.6765102726        1.6114524644        8.3304178333
  O        14.2620708982        2.6891626735       10.8083408290
  H        14.1065680603        1.6927192225       10.8302431455
  H        15.2779497208        2.8352627985       10.8989316206
  O        16.2397828553        3.6823531776        9.1384135290
  H        17.1407430728        3.9844346273        9.4075922938
  H        15.6512463725        4.5002339289        9.0514408990
  O        14.2615909181        5.7547354842       10.6880472536
  H        13.9549407713        4.7757060693       10.7743746100
  H        14.8596484645        5.7681174805       11.5207364346
  O        21.4767868038        4.1137215295        9.7381993608
  H        21.3784749103        4.1847050814        8.7749338985
  H        22.1783271739        4.8255157634        9.8026550334
     166
 i =      196, time =       58.800, E =     -1044.0927827688
  C        27.7593543059        5.7679326606        6.3010498220
  O        27.8586769644        6.9852867522        6.6999355081
  O        28.6723082413        5.0796989433        5.6514313004
  C        26.4494794577        4.9627169839        6.5524161694
  H        26.6169675199        4.0603540748        6.0423350450
  H        26.2992315390        4.8221883101        7.6750539517
  C        25.3731224902        5.8906748521        5.8893429727
  H        24.3730898903        5.8737687713        6.4116160113
  H        25.6865395987        6.9459314590        6.1223002750
  C        25.3261595373        5.7880678862        4.4005388331
  H        26.4172019812        5.4187362283        4.1721503097
  C        25.0980625096        6.8532060956        3.2398074024
  O        24.7900244638        8.1300013026        3.2581093254
  O        25.3561477628        6.0496052919        2.1684594049
  C        24.4750863933        4.5871053168        3.8909340409
  H        24.5286312819        4.6487245049        2.8079207485
  H        24.9104013546        3.6473591038        4.2483190044
  C        22.9442781643        4.6631502946        4.2933419783
  H        22.7322270171        5.7046873151        4.0655163423
  C        22.8424480490        4.3964292051        5.8718255369
  O        21.9820646985        4.8176883472        6.6886580921
  O        23.7144301527        3.6061862209        6.3044953338
  C        21.9026239765        3.6958554818        3.3637568776
  H        22.4162078999        3.5778127263        2.3438477265
  H        21.7966214994        2.7565252815        4.0210854829
  C        20.5764741582        4.5763969289        3.2253995111
  H        20.4447512638        4.6691399399        4.3190542595
  C        20.8991741968        5.8863044648        2.3938139563
  O        21.4312441780        5.8108687566        1.2538165327
  O        20.2747629539        6.9938188625        2.6631534483
  C        19.0526784874        4.6723838230        2.7224939503
  H        19.0196410875        4.7504617582        1.6486900439
  H        18.7677311794        5.5709791895        3.1705099958
  C        18.3667318030        3.4597937777        3.2563389537
  H        19.0155416777        2.6744472390        2.8324278140
  C        18.4535219602        3.6268612692        4.7961347970
  O        18.2417833468        4.6835363175        5.3582259903
  O        18.5979565291        2.7261124800        5.7251809372
  C        16.8176777719        3.0423371276        3.2073766952
  H        16.5730675667        2.6394499898        2.2154743756
  H        16.5443042557        2.6784947727        4.2029121106
  C        16.0753879014        4.5340286867        3.1299370349
  H        16.6426759725        5.4120650821        3.4012642767
  C        15.8633169716        4.6803492947        1.5417317755
  O        16.4045636339        5.7877857850        1.2012680716
  O        15.4446977636        3.8993285129        0.6554916773
  C        14.8658519820        4.5776718124        4.0336896253
  H        15.3037571045        4.4884805625        5.0687220490
  H        14.5960472591        5.6847760986        4.1580902878
  C        14.3945995787        1.5911852896        3.6615599579
  O        14.4802045853        1.6136785832        2.4761845197
  O        14.4317971562        1.5549466189        4.8078503534
  C        13.8753782266        3.6416780498        3.5905141509
  H        13.9366182297        3.5070759720        2.5468536481
  C        12.4060826739        3.5581027273        3.9230749931
  H        12.1066043835        2.6668591618        3.3258806591
  H        11.8878847684        3.2240877279        4.8233129247
  C        11.6581272035        4.6311438401        3.3882305586
  H        11.7382518473        4.6171727556        2.3225447840
  C        11.9487773354        5.9135883775        4.0309416506
  O        12.5092212532        5.7562485213        5.2201135955
  O        11.6066026742        6.9934789594        3.5011892342
  C        10.1146423882        4.6430430640        3.6104283362
  H         9.7135290025        4.5831751247        4.6500081628
  H         9.8335469764        5.6853979173        3.3253240514
  C         9.4721118450        3.6992202133        2.6346212257
  H         9.9061279849        2.6592896922        2.9130195806
  C         9.9427021272        3.7383085299        1.1375870138
  O         9.6800771992        2.7548320407        0.3977495319
  O        10.5967924608        4.7488055343        0.7802864267
  C         7.9098720039        3.5951597691        2.6491228202
  H         7.4738128909        4.3647897684        1.9104732723
  H         7.5367284729        2.6265655112        2.3638140932
  C         7.2394316731        3.9306243945        4.0835273608
  H         7.8584045308        3.3533670960        4.8655303804
  C         7.3170427295        5.5004604709        4.1746093803
  O         6.9633990837        5.8679253134        3.0407871270
  O         7.7034088089        5.8350236037        5.3539817211
  C         5.7061151614        3.6949886403        4.1692339062
  H         5.3031515254        4.0724412958        3.2026288416
  H         5.3304515723        4.3391468400        4.9258729873
  C         5.2375752742        2.2333930056        4.3752672467
  H         5.9692734690        1.5907192968        3.8333799522
  C         5.4454921894        1.6646069854        5.8600248230
  O         5.8818686051        2.7038974109        6.5803225920
  O         5.2319697901        0.3998006044        6.0253165229
  C         3.8928166555        1.6012570543        3.8158525985
  H         3.9022646379        1.6072703833        2.7414346239
  H         3.8785606405        0.5074264152        4.0468187281
  C         2.7482630156        2.7972787216        4.0768241607
  H         3.3436677263        3.6434548206        3.7009991265
  C         1.5195643595        2.8647969883        3.0767457008
  O         1.9402698584        3.3264258531        2.0114247506
  O         0.3625103327        2.7130581198        3.4992609341
  C         2.2577152255        2.7377469905        5.5650298484
  H         2.6315404223        1.8013629897        5.9678024383
  H         2.4247143664        3.6069278199        6.3166955785
  H         1.1703732531        2.7411170867        5.5092976980
 Cu        19.9099938698        4.0913867183        6.9776232138
 Pb        13.3711981834        4.0490182358        6.4026293210
  O        20.7681410414        6.9947943317       10.4317823065
  H        20.7874611949        5.9664755889       10.5733816740
  H        21.1817467008        7.0259797778       11.3666490786
  O        18.4775584203        4.6520003959        9.3536342265
  H        19.4258176071        4.6296193409        9.2098646923
  H        18.2538709456        5.5696716538        9.6053514117
  O        15.0213428961        1.4677981265        7.6739266316
  H        14.9666328285        1.5477634193        8.6075404533
  H        15.1202825242        0.3995513766        7.6421253829
  O        12.2539395889        5.8052201684        8.3813818405
  H        12.0632793403        5.8102839965        9.3191929292
  H        12.2396453634        6.8850805013        8.1535346244
  O        19.3760646457        5.9270677512        6.9961228882
  H        19.4580192571        5.5907419572        7.9179667197
  H        19.7200057198        6.9066916484        6.9306797238
  O        21.1764465622        2.6898289399        6.6139023102
  H        22.2186208568        2.7182294437        6.7711767715
  H        20.9561897199        1.7213317724        6.2347838436
  O        17.8908427549        0.3887105387        4.7607850343
  H        18.0758680689       -0.7057158162        4.5819879656
  H        17.7596019923        0.3780334442        5.7365707234
  O        14.7892222680        5.8325803524        7.5936356663
  H        15.6276804599        5.7694854410        6.9096196668
  H        14.6246331946        6.8685744608        7.5049745850
  O        10.9961106197        1.4870886677        5.4014462978
  H        11.1170242332        0.4195761725        5.3590898046
  H        10.1761649422        1.5235756975        4.8609886108
  O        24.1870796482        4.5073068786        9.1485171456
  H        23.9501384554        4.2728559652        8.1873559379
  H        24.0678806932        5.4766114198        9.1970068482
  O         9.3709464692        4.6309837540        7.0099136618
  H         8.9902099997        4.7444757288        7.9606092594
  H         8.7566799924        4.9638591505        6.2946187634
  O        11.6859667537        8.1389443636        6.7346069683
  H        12.3155800456        8.9905891762        6.8064157302
  H        11.8253055450        7.0813644026        6.5433157635
  O        16.5158582568        5.9378816852        5.8085549850
  H        17.5109293592        5.6565155925        5.5538974850
  H        16.3778144537        6.9109852114        5.5738129547
  O        12.7135230693       -0.7490877941        7.7972730526
  H        11.7322829562       -0.8017071813        8.0566682722
  H        13.1560738208       -0.8002049159        8.6635824658
  O        19.3578351871        2.6736711017        9.1384033830
  H        19.4545107282        1.6518591734        8.9138080682
  H        20.3176408576        2.8834851438        9.2117097506
  O        20.3582383719        8.1585061544        5.4557464940
  H        19.9841462696        8.1120471347        4.5433179103
  H        20.7510850409        9.0560189050        5.4156078464
  O        14.3598911551        7.0017020514        3.1082154875
  H        15.2301600808        6.9953186156        2.5496503429
  H        14.2173119731        8.0416171231        3.2594330734
  O        11.4446586837        1.5910498120        8.8636376403
  H        11.1627463561        1.6019295634        9.7929287010
  H        10.6734383766        1.6123388889        8.3169280639
  O        14.2628907156        2.6850018811       10.8137108750
  H        14.1122424898        1.6873797517       10.8403318036
  H        15.2710773674        2.8442176824       10.8990408989
  O        16.2390127800        3.6794873678        9.1383408890
  H        17.1431249810        3.9878904257        9.4139095241
  H        15.6490891320        4.5128653028        9.0593116917
  O        14.2605252995        5.7496263363       10.6904661612
  H        13.9594511681        4.7600535239       10.7892887692
  H        14.8666538444        5.7676750256       11.5223451627
  O        21.4764866198        4.1167034693        9.7409240377
  H        21.3668558352        4.1908778728        8.7745962242
  H        22.1755859797        4.8216708722        9.7966438895
     166
 i =      197, time =       59.100, E =     -1044.0942278069
  C        27.7627586442        5.7688183071        6.2997613085
  O        27.8558185236        6.9839298395        6.6992506178
  O        28.6763391878        5.0776654986        5.6539355851
  C        26.4494044565        4.9600526814        6.5510773547
  H        26.6240898439        4.0629019552        6.0375472255
  H        26.3072902618        4.8156434358        7.6738641887
  C        25.3756486017        5.8912907710        5.8920707101
  H        24.3796556070        5.8805890947        6.4154033609
  H        25.6873444914        6.9510761959        6.1230817796
  C        25.3260162091        5.7865579235        4.4034580371
  H        26.4250515560        5.4077264953        4.1776677850
  C        25.0976637796        6.8552654778        3.2343701667
  O        24.7937774322        8.1319995869        3.2548089579
  O        25.3548833699        6.0517095899        2.1730250463
  C        24.4769717459        4.5837036553        3.8912123334
  H        24.5350624654        4.6490585690        2.8049358668
  H        24.9134271846        3.6548110464        4.2543344625
  C        22.9440556708        4.6617141628        4.2924376795
  H        22.7287146950        5.7046497199        4.0669954104
  C        22.8458440686        4.3946577670        5.8746476670
  O        21.9809267108        4.8170952377        6.6901216916
  O        23.7184315568        3.6068987047        6.3055063576
  C        21.9046659639        3.6959334345        3.3638037534
  H        22.4154772215        3.5643156078        2.3443849887
  H        21.7955990700        2.7583574018        4.0203934834
  C        20.5760907752        4.5766960771        3.2248203846
  H        20.4456167151        4.6695737828        4.3129882653
  C        20.9003717213        5.8844941183        2.3937566409
  O        21.4323109125        5.8116881463        1.2546889139
  O        20.2722203486        6.9937015486        2.6610531116
  C        19.0541183060        4.6729518555        2.7209782420
  H        19.0231712628        4.7527104996        1.6520652962
  H        18.7730587752        5.5848146941        3.1747041580
  C        18.3619291974        3.4590792317        3.2551710050
  H        19.0054036144        2.6725236846        2.8410408933
  C        18.4502508404        3.6292309145        4.7965533212
  O        18.2411699700        4.6890758069        5.3568178365
  O        18.5995293664        2.7247405971        5.7250069760
  C        16.8152745103        3.0419321849        3.2037811768
  H        16.5685022173        2.6379976149        2.2185952709
  H        16.5449637376        2.6759878926        4.2039783899
  C        16.0733763685        4.5331660880        3.1283552157
  H        16.6493664465        5.4166555665        3.3981255771
  C        15.8633354966        4.6836048833        1.5421803194
  O        16.4055313591        5.7880988453        1.1947764957
  O        15.4474958572        3.8957414455        0.6575777440
  C        14.8657492962        4.5759477679        4.0346851792
  H        15.3088219603        4.4832992177        5.0689964194
  H        14.5919153636        5.6893238136        4.1598293242
  C        14.3962043532        1.5912694533        3.6613941222
  O        14.4829008630        1.6168269824        2.4722721763
  O        14.4320522149        1.5510793323        4.8021081638
  C        13.8745183021        3.6441268686        3.5895304551
  H        13.9333876288        3.5067722803        2.5515739877
  C        12.4069435556        3.5584314287        3.9237585500
  H        12.1107301384        2.6587057071        3.3320409450
  H        11.8871973383        3.2177817589        4.8193399805
  C        11.6568382792        4.6338941047        3.3886660981
  H        11.7384641229        4.6196906109        2.3192277734
  C        11.9520402773        5.9129272379        4.0296670831
  O        12.5127866644        5.7604511788        5.2185957677
  O        11.6073490653        6.9912369957        3.5003644994
  C        10.1145059571        4.6428776992        3.6105711853
  H         9.7103989823        4.5872349740        4.6499349630
  H         9.8298494162        5.6847996616        3.3161338901
  C         9.4709165450        3.6988345114        2.6336970662
  H         9.9004650569        2.6583417736        2.9125270657
  C         9.9407961460        3.7389090670        1.1362760237
  O         9.6784453030        2.7549193752        0.3941603323
  O        10.5989608962        4.7456137956        0.7805771176
  C         7.9068870711        3.5970468550        2.6481001395
  H         7.4635042993        4.3632842985        1.9086889083
  H         7.5451896354        2.6186456785        2.3678625007
  C         7.2394963903        3.9301308798        4.0804238895
  H         7.8654016770        3.3551807693        4.8688465510
  C         7.3174753620        5.4995994906        4.1748836852
  O         6.9631442686        5.8691122006        3.0426761602
  O         7.7036182866        5.8355377709        5.3538520600
  C         5.7051930962        3.6968433012        4.1693879103
  H         5.3020065850        4.0642076930        3.2006202866
  H         5.3341158955        4.3296623307        4.9350051887
  C         5.2368927563        2.2321565414        4.3742546861
  H         5.9732517378        1.5884733148        3.8296998122
  C         5.4461814561        1.6630466514        5.8616020858
  O         5.8808780901        2.7054435059        6.5828504927
  O         5.2339318640        0.3995317368        6.0241241619
  C         3.8894344633        1.6007454900        3.8150777106
  H         3.9018148808        1.6062837613        2.7477816272
  H         3.8784311540        0.5024344405        4.0455246122
  C         2.7480852229        2.7969855703        4.0736336778
  H         3.3433806892        3.6431485759        3.7051500113
  C         1.5216179811        2.8660931619        3.0766408057
  O         1.9383752219        3.3255867667        2.0104457758
  O         0.3612056568        2.7152425926        3.4973377491
  C         2.2561352809        2.7370303640        5.5652088445
  H         2.6299760540        1.7988520050        5.9598273805
  H         2.4360681106        3.6060353443        6.3187561886
  H         1.1706306223        2.7421486655        5.4960047095
 Cu        19.9106107478        4.0900934478        6.9771822043
 Pb        13.3716152662        4.0498782101        6.4026972888
  O        20.7676601840        6.9984672330       10.4303096697
  H        20.7865883395        5.9693080759       10.5696865921
  H        21.1863418081        7.0252623401       11.3628035259
  O        18.4737437220        4.6546860616        9.3601478097
  H        19.4177068732        4.6353229290        9.2192813014
  H        18.2519520335        5.5754146063        9.6143514424
  O        15.0211709031        1.4690918256        7.6728427931
  H        14.9687803353        1.5480684871        8.6136238742
  H        15.1265420318        0.3938289267        7.6371704987
  O        12.2553143412        5.8122957089        8.3827545171
  H        12.0626176055        5.8124609348        9.3143156067
  H        12.2470649468        6.8837240210        8.1636195533
  O        19.3732947790        5.9254095961        6.9958777093
  H        19.4474130312        5.5841162852        7.9123153579
  H        19.7121797757        6.9106617792        6.9369079331
  O        21.1762662392        2.6899276928        6.6104522984
  H        22.2261949796        2.7287301847        6.7729284387
  H        20.9562063688        1.7168150460        6.2350063104
  O        17.8879068114        0.3863780703        4.7573141766
  H        18.0683472797       -0.7080201388        4.5820304844
  H        17.7751710232        0.3771147950        5.7377471438
  O        14.7890486950        5.8328925824        7.5914839205
  H        15.6272177742        5.7752481650        6.9135526522
  H        14.6198698659        6.8718609358        7.5005292564
  O        10.9919867998        1.4857254719        5.4053831008
  H        11.1149139441        0.4097588745        5.3644504367
  H        10.1751969411        1.5263277382        4.8554290023
  O        24.1883129420        4.5053588178        9.1475130285
  H        23.9526614921        4.2738548661        8.1849703853
  H        24.0767735600        5.4759824077        9.2000031847
  O         9.3698418160        4.6329064052        7.0146012071
  H         9.0054240691        4.7517843929        7.9483936850
  H         8.7610492391        4.9613255645        6.2928582766
  O        11.6860817588        8.1378000522        6.7383540106
  H        12.3111224352        8.9923343080        6.8085787540
  H        11.8278395012        7.0818741083        6.5462349725
  O        16.5146817224        5.9387904061        5.8098879629
  H        17.5135538114        5.6550602270        5.5491424236
  H        16.3820485363        6.9089209655        5.5689910153
  O        12.7154577637       -0.7464540464        7.8000868144
  H        11.7479079501       -0.7968974310        8.0644619746
  H        13.1704204880       -0.8050324618        8.6596064984
  O        19.3589477047        2.6716995051        9.1374894010
  H        19.4470408671        1.6454744419        8.9155622923
  H        20.3199862381        2.8716559719        9.2152242171
  O        20.3556205434        8.1609040695        5.4572790649
  H        19.9814076579        8.1113851756        4.5369192593
  H        20.7485111657        9.0666379761        5.4252237981
  O        14.3619751721        7.0025869322        3.1069309093
  H        15.2346838683        6.9941993514        2.5449541889
  H        14.2105710711        8.0310510942        3.2491974976
  O        11.4402491990        1.5882031244        8.8629818817
  H        11.1543740988        1.5930033213        9.7936065477
  H        10.6701597161        1.6141875833        8.3032106759
  O        14.2636539466        2.6810423503       10.8191508571
  H        14.1172847469        1.6833478786       10.8480952691
  H        15.2633655341        2.8501545627       10.8992219269
  O        16.2385666861        3.6770345693        9.1384081657
  H        17.1429400992        3.9895995277        9.4209909610
  H        15.6468749458        4.5249197647        9.0693103294
  O        14.2586770630        5.7448631969       10.6931677548
  H        13.9653969793        4.7443314598       10.8014535563
  H        14.8739094566        5.7691623361       11.5246022276
  O        21.4756835263        4.1199085772        9.7434221813
  H        21.3588266292        4.1965960130        8.7733109856
  H        22.1751173784        4.8191554489        9.7924206770
     166
 i =      198, time =       59.400, E =     -1044.0961911334
  C        27.7658600742        5.7708534848        6.2985313613
  O        27.8530713559        6.9832091174        6.6972689699
  O        28.6803360584        5.0759095094        5.6566702331
  C        26.4501179896        4.9581165859        6.5502050141
  H        26.6306227124        4.0627590840        6.0321766367
  H        26.3150936816        4.8095154302        7.6730674261
  C        25.3781547985        5.8918862676        5.8953906358
  H        24.3864428457        5.8865052843        6.4164252279
  H        25.6893846330        6.9546591101        6.1242407852
  C        25.3253997097        5.7848019493        4.4061851057
  H        26.4311251432        5.3990486286        4.1829734107
  C        25.0981843799        6.8575180134        3.2290904201
  O        24.7977433544        8.1337840918        3.2517175352
  O        25.3536966549        6.0537703735        2.1782252682
  C        24.4789224912        4.5800723635        3.8915301544
  H        24.5396168050        4.6474686063        2.8017312611
  H        24.9177605303        3.6603144135        4.2602859767
  C        22.9449297840        4.6601663167        4.2917313720
  H        22.7233290532        5.7070023472        4.0688100774
  C        22.8484257085        4.3928092752        5.8775041772
  O        21.9799264169        4.8163545348        6.6910818187
  O        23.7217851899        3.6076458002        6.3066547057
  C        21.9070979448        3.6969057418        3.3641961098
  H        22.4126559349        3.5499445098        2.3469311587
  H        21.7959667229        2.7607713546        4.0182995219
  C        20.5752971275        4.5769560945        3.2239043449
  H        20.4470347236        4.6702722694        4.3057393287
  C        20.9007853666        5.8830292435        2.3933942643
  O        21.4344187693        5.8118962269        1.2557689253
  O        20.2701375625        6.9933700005        2.6588118207
  C        19.0554211637        4.6735028375        2.7198765388
  H        19.0287864201        4.7537533269        1.6523403081
  H        18.7779405926        5.5999700410        3.1805490860
  C        18.3571942912        3.4578739982        3.2538321799
  H        18.9939462062        2.6700349443        2.8510536272
  C        18.4469116892        3.6322782602        4.7964130181
  O        18.2405628226        4.6947714862        5.3555551640
  O        18.6015093346        2.7232446723        5.7251261043
  C        16.8130041440        3.0412752148        3.2004357474
  H        16.5625660060        2.6379166910        2.2196891698
  H        16.5466454943        2.6730083745        4.2040966183
  C        16.0710197891        4.5318533693        3.1266702453
  H        16.6534015697        5.4205716508        3.3961372898
  C        15.8637912702        4.6880363424        1.5424442340
  O        16.4065601106        5.7887761086        1.1888706189
  O        15.4496511698        3.8926008334        0.6595053271
  C        14.8659554289        4.5744299431        4.0355036228
  H        15.3137093612        4.4769294056        5.0691859705
  H        14.5898773292        5.6931254731        4.1606625830
  C        14.3978666529        1.5913618902        3.6605684924
  O        14.4856880970        1.6188565660        2.4688370322
  O        14.4323780431        1.5472486064        4.7966187251
  C        13.8734111533        3.6463968107        3.5886769615
  H        13.9288141174        3.5072467864        2.5526241783
  C        12.4077451062        3.5580692956        3.9253519061
  H        12.1171133982        2.6535978705        3.3372781996
  H        11.8881024810        3.2081656091        4.8156617468
  C        11.6550837703        4.6364693742        3.3900991069
  H        11.7367440271        4.6249647231        2.3165085059
  C        11.9549119014        5.9119364283        4.0290930472
  O        12.5169440499        5.7643318245        5.2172715585
  O        11.6077905285        6.9888519966        3.4998333871
  C        10.1140390079        4.6425509087        3.6109415146
  H         9.7074635864        4.5902759683        4.6508628113
  H         9.8278933063        5.6831253855        3.3062486285
  C         9.4700060201        3.6995061164        2.6328409808
  H         9.8941595018        2.6574399528        2.9108043733
  C         9.9388118131        3.7398899585        1.1352258177
  O         9.6769305655        2.7549822692        0.3897634016
  O        10.6008885617        4.7423271589        0.7800175079
  C         7.9042919820        3.5985668282        2.6476458064
  H         7.4545834462        4.3631170275        1.9083379572
  H         7.5531456932        2.6125248485        2.3716369323
  C         7.2388431087        3.9305530633        4.0769004135
  H         7.8726581073        3.3573985122        4.8722692171
  C         7.3178867963        5.4987262669        4.1751101449
  O         6.9630509747        5.8700966147        3.0444412961
  O         7.7034535781        5.8360202564        5.3534192278
  C         5.7035722245        3.6981558893        4.1695492928
  H         5.2996583047        4.0569956180        3.2001803350
  H         5.3367711297        4.3239877905        4.9464980812
  C         5.2358135506        2.2306572453        4.3731686292
  H         5.9791191184        1.5852620543        3.8286369036
  C         5.4472919061        1.6620292532        5.8634342753
  O         5.8796428279        2.7067784833        6.5845225752
  O         5.2364203329        0.3996817527        6.0230913932
  C         3.8861240186        1.6004134847        3.8144620693
  H         3.8995663761        1.6017542909        2.7531413338
  H         3.8793592001        0.4964221794        4.0446477714
  C         2.7480063398        2.7963884038        4.0707139172
  H         3.3419246229        3.6433395409        3.7103919615
  C         1.5240966016        2.8670294543        3.0772298012
  O         1.9370998218        3.3246782804        2.0084725656
  O         0.3596518623        2.7173969395        3.4952334350
  C         2.2551290716        2.7368570023        5.5655383083
  H         2.6326543168        1.7970120013        5.9541061192
  H         2.4484389790        3.6033400934        6.3199578267
  H         1.1708312011        2.7422113919        5.4825940117
 Cu        19.9112237731        4.0885908449        6.9770066931
 Pb        13.3719970111        4.0508532451        6.4027728893
  O        20.7672794309        7.0023147704       10.4287515984
  H        20.7867164526        5.9734764614       10.5673647662
  H        21.1899023955        7.0244441317       11.3577538944
  O        18.4700094358        4.6572343331        9.3670166058
  H        19.4118625913        4.6398340465        9.2290532702
  H        18.2523886231        5.5795255273        9.6235386021
  O        15.0216223497        1.4706552411        7.6719583765
  H        14.9705458885        1.5510755956        8.6225183992
  H        15.1313781763        0.3901647785        7.6344876452
  O        12.2567102923        5.8191871768        8.3841914156
  H        12.0627277557        5.8165621658        9.3100129395
  H        12.2509305724        6.8805751743        8.1740833925
  O        19.3699938342        5.9236631486        6.9960080578
  H        19.4345670851        5.5806670617        7.9089061078
  H        19.7027456568        6.9123388223        6.9408277850
  O        21.1755775772        2.6906873399        6.6067150542
  H        22.2321755108        2.7391832797        6.7722715436
  H        20.9542254851        1.7095076074        6.2365942311
  O        17.8851164263        0.3845313032        4.7537191526
  H        18.0603703487       -0.7115583353        4.5817194976
  H        17.7905314613        0.3783724314        5.7353764439
  O        14.7889145517        5.8326533324        7.5894830815
  H        15.6274989320        5.7824666635        6.9177756404
  H        14.6150816194        6.8754256457        7.4957858737
  O        10.9880275801        1.4848208564        5.4096048553
  H        11.1112908858        0.4010177984        5.3703788280
  H        10.1733320086        1.5304485354        4.8499104340
  O        24.1894339245        4.5036153275        9.1466050197
  H        23.9551506435        4.2746047326        8.1837909020
  H        24.0879052997        5.4736812688        9.2025761181
  O         9.3684693503        4.6351854664        7.0189626548
  H         9.0193704400        4.7603649071        7.9362990053
  H         8.7644008080        4.9580170849        6.2949406329
  O        11.6861220833        8.1370486631        6.7424523573
  H        12.3060047212        8.9922120709        6.8121327663
  H        11.8298939225        7.0807895610        6.5477354515
  O        16.5128282110        5.9394076572        5.8114933320
  H        17.5156963617        5.6537928229        5.5420731580
  H        16.3851025949        6.9073140283        5.5647207767
  O        12.7178311102       -0.7438327974        7.8031234876
  H        11.7647708611       -0.7934790226        8.0728665115
  H        13.1849203116       -0.8119056682        8.6572941109
  O        19.3601455656        2.6701447283        9.1358364505
  H        19.4398305005        1.6424689167        8.9185666799
  H        20.3243602515        2.8614115720        9.2193843241
  O        20.3536417490        8.1633224333        5.4585219485
  H        19.9791141296        8.1111970201        4.5329928110
  H        20.7436656023        9.0779559819        5.4342895535
  O        14.3641355965        7.0028801039        3.1055223042
  H        15.2368976028        6.9913105500        2.5395832002
  H        14.2041637420        8.0217699817        3.2378517454
  O        11.4354754610        1.5854690713        8.8619686984
  H        11.1456813747        1.5847977577        9.7946552308
  H        10.6638180445        1.6146142050        8.2902293392
  O        14.2645585509        2.6768972233       10.8246654941
  H        14.1255384340        1.6792954905       10.8569643203
  H        15.2538082532        2.8556874531       10.8989234643
  O        16.2378057290        3.6751557571        9.1383785653
  H        17.1399233946        3.9931403498        9.4275926129
  H        15.6460311023        4.5351346415        9.0785376518
  O        14.2573579355        5.7401375602       10.6958190390
  H        13.9750397286        4.7326515402       10.8127402496
  H        14.8791452302        5.7716213837       11.5245165521
  O        21.4748493329        4.1225841558        9.7451674669
  H        21.3530841295        4.2037559897        8.7726294996
  H        22.1746242685        4.8152449061        9.7894202037
     166
 i =      199, time =       59.700, E =     -1044.1005073346
  C        27.7685245212        5.7730302678        6.2974720525
  O        27.8503103220        6.9820671682        6.6950807968
  O        28.6847703073        5.0733454043        5.6594264601
  C        26.4502415853        4.9567620892        6.5496325836
  H        26.6352359822        4.0623251062        6.0252433706
  H        26.3234682965        4.8018989804        7.6719385829
  C        25.3810446313        5.8921914453        5.8990506629
  H        24.3932214808        5.8909279748        6.4164230466
  H        25.6924043949        6.9566839316        6.1265920161
  C        25.3252900150        5.7829606844        4.4087272522
  H        26.4334795561        5.3926097884        4.1859384783
  C        25.0986238495        6.8598556465        3.2250277645
  O        24.8015289148        8.1356470449        3.2484420169
  O        25.3524650730        6.0555792332        2.1831976563
  C        24.4808339579        4.5763174647        3.8921438958
  H        24.5437340560        4.6418797513        2.7968908363
  H        24.9209903834        3.6637058690        4.2664954460
  C        22.9460941398        4.6588151289        4.2903925733
  H        22.7201253144        5.7103879874        4.0709209858
  C        22.8507439458        4.3909857060        5.8801018520
  O        21.9786419584        4.8155300680        6.6917303525
  O        23.7260301954        3.6084722804        6.3074312156
  C        21.9089312713        3.6981675155        3.3639712427
  H        22.4101273106        3.5315383756        2.3492889483
  H        21.7957176618        2.7631606458        4.0134659269
  C        20.5748033182        4.5778462468        3.2232956306
  H        20.4472756615        4.6711830127        4.3020084409
  C        20.9007739168        5.8804553074        2.3928053096
  O        21.4362578046        5.8115035429        1.2562213530
  O        20.2680655214        6.9936509623        2.6571394546
  C        19.0571243278        4.6731087077        2.7185198936
  H        19.0315226590        4.7540162679        1.6519066107
  H        18.7776356037        5.6171933639        3.1878969817
  C        18.3523485014        3.4562211822        3.2534088212
  H        18.9808917901        2.6698098032        2.8616552520
  C        18.4449000602        3.6349927186        4.7965821624
  O        18.2396841606        4.7002535021        5.3541099910
  O        18.6029951044        2.7216058773        5.7245154425
  C        16.8107699545        3.0409351837        3.1981185096
  H        16.5579842271        2.6384526977        2.2224012188
  H        16.5488248243        2.6727256171        4.2039425551
  C        16.0681351775        4.5306937351        3.1252111503
  H        16.6551997435        5.4218667545        3.3929339369
  C        15.8641246522        4.6924068177        1.5425064771
  O        16.4069787081        5.7900263430        1.1831159441
  O        15.4519261498        3.8897229519        0.6617761432
  C        14.8661353688        4.5734297417        4.0362603459
  H        15.3177278813        4.4701246856        5.0659395675
  H        14.5904790419        5.6989108743        4.1608423681
  C        14.3991794897        1.5918017462        3.6588924497
  O        14.4885196689        1.6205049517        2.4656396163
  O        14.4326857777        1.5436922114        4.7915460512
  C        13.8719195612        3.6490123656        3.5871729295
  H        13.9267052907        3.5097526733        2.5516785479
  C        12.4084752773        3.5573221006        3.9271655085
  H        12.1249216919        2.6464776571        3.3405695609
  H        11.8881708735        3.2000711475        4.8137456195
  C        11.6524923578        4.6391979479        3.3909513667
  H        11.7353764880        4.6298987189        2.3138204378
  C        11.9582556848        5.9102670451        4.0281872974
  O        12.5213586983        5.7686097742        5.2157971874
  O        11.6088074966        6.9865754520        3.4995510942
  C        10.1143526425        4.6414874347        3.6120418577
  H         9.7055787646        4.5943684061        4.6518573124
  H         9.8263043550        5.6830009815        3.2966762331
  C         9.4694927232        3.6991385882        2.6309091692
  H         9.8873151489        2.6598333367        2.9074831609
  C         9.9372701183        3.7405016904        1.1341206480
  O         9.6750824891        2.7544136361        0.3853739569
  O        10.6031168015        4.7385985554        0.7793168133
  C         7.9019638708        3.5997653779        2.6468131957
  H         7.4467758859        4.3612018545        1.9062934931
  H         7.5639614682        2.6042719068        2.3731850813
  C         7.2382770996        3.9305122420        4.0733467835
  H         7.8776176121        3.3593686847        4.8757557292
  C         7.3185326043        5.4976566392        4.1751069925
  O         6.9632122367        5.8706655399        3.0464826324
  O         7.7026943058        5.8360625331        5.3534219644
  C         5.7017234585        3.6990944917        4.1694098258
  H         5.2985111545        4.0503145494        3.1991763613
  H         5.3406085102        4.3173663324        4.9570035623
  C         5.2348810764        2.2286433388        4.3725579450
  H         5.9849567908        1.5829252212        3.8255697189
  C         5.4486106465        1.6604715858        5.8651459866
  O         5.8786448847        2.7080268749        6.5863838290
  O         5.2396383969        0.3996550853        6.0224176727
  C         3.8821476780        1.5998025754        3.8131175530
  H         3.8972010034        1.5959134935        2.7575103725
  H         3.8781239610        0.4903189338        4.0446596562
  C         2.7475074907        2.7959968337        4.0685942550
  H         3.3406330944        3.6446206039        3.7152343272
  C         1.5272267860        2.8679856145        3.0784532538
  O         1.9358993295        3.3232438281        2.0066365333
  O         0.3574231732        2.7196554457        3.4933047196
  C         2.2553642355        2.7369211207        5.5642784455
  H         2.6339206244        1.7925636172        5.9504585538
  H         2.4602397664        3.6024531280        6.3184929010
  H         1.1705400290        2.7431927826        5.4700905153
 Cu        19.9119766796        4.0869885502        6.9766817603
 Pb        13.3723224313        4.0518425363        6.4027390264
  O        20.7672980088        7.0057889355       10.4271678152
  H        20.7861272913        5.9772262173       10.5659639085
  H        21.1911658652        7.0216901126       11.3510246064
  O        18.4660189323        4.6597425715        9.3736317174
  H        19.4081178358        4.6457367898        9.2387404658
  H        18.2526492616        5.5835113456        9.6322078287
  O        15.0221297998        1.4730684174        7.6701842453
  H        14.9723264316        1.5544738693        8.6330497520
  H        15.1354892905        0.3931135669        7.6313719366
  O        12.2584722199        5.8258096388        8.3854318193
  H        12.0585966117        5.8203828372        9.3089455738
  H        12.2544469360        6.8788496385        8.1831325111
  O        19.3665239028        5.9217973206        6.9960670300
  H        19.4238098642        5.5811651754        7.9056984827
  H        19.6947591723        6.9131938680        6.9447669284
  O        21.1753656149        2.6911081776        6.6037096909
  H        22.2390601858        2.7461248869        6.7712894906
  H        20.9553765639        1.7021657875        6.2380050794
  O        17.8820008035        0.3829358795        4.7498632266
  H        18.0520377950       -0.7129006360        4.5799933925
  H        17.8025867908        0.3846319825        5.7309884085
  O        14.7893942923        5.8323479136        7.5875319827
  H        15.6274421379        5.7878856996        6.9208099951
  H        14.6097641633        6.8805354494        7.4918429067
  O        10.9844426919        1.4845206636        5.4136836212
  H        11.1068335910        0.3953785332        5.3762815042
  H        10.1695726656        1.5374469803        4.8447876953
  O        24.1898431960        4.5020813637        9.1457529614
  H        23.9580888295        4.2749622968        8.1855145784
  H        24.0983317109        5.4724991875        9.2059607645
  O         9.3667226043        4.6377306319        7.0238240104
  H         9.0324998985        4.7694091941        7.9244257844
  H         8.7676251272        4.9552487571        6.2958608548
  O        11.6856686601        8.1362694935        6.7473064884
  H        12.2998847239        8.9938038488        6.8135778255
  H        11.8332719371        7.0783704661        6.5485760106
  O        16.5109808563        5.9394301393        5.8130583565
  H        17.5170692178        5.6512189681        5.5357730569
  H        16.3856623578        6.9066567496        5.5608621740
  O        12.7202022480       -0.7414187864        7.8055665072
  H        11.7799845165       -0.7898821865        8.0817767974
  H        13.2012112863       -0.8185623863        8.6538311582
  O        19.3615718472        2.6685208587        9.1337127548
  H        19.4318463773        1.6407419818        8.9247857925
  H        20.3292603815        2.8497493447        9.2249033431
  O        20.3517844677        8.1657768242        5.4597801216
  H        19.9751570015        8.1113448155        4.5286071756
  H        20.7370163390        9.0867091991        5.4402015023
  O        14.3668165584        7.0037038521        3.1039584075
  H        15.2384779179        6.9908203814        2.5341246697
  H        14.1984431052        8.0126070777        3.2252321689
  O        11.4310222869        1.5824325595        8.8612823136
  H        11.1377048243        1.5774889931        9.7975563389
  H        10.6578511759        1.6161286340        8.2774592301
  O        14.2658383022        2.6730397007       10.8307270549
  H        14.1353406996        1.6737718302       10.8665875284
  H        15.2452832893        2.8608559039       10.8974321577
  O        16.2369627771        3.6737109292        9.1384011854
  H        17.1340938936        3.9934434917        9.4362515389
  H        15.6480493709        4.5442524323        9.0885078779
  O        14.2562315250        5.7352346125       10.6987106016
  H        13.9822900489        4.7241889684       10.8243486995
  H        14.8828360196        5.7755243692       11.5236403498
  O        21.4747519692        4.1254039353        9.7471262932
  H        21.3477245976        4.2127815720        8.7710810308
  H        22.1777687347        4.8096274725        9.7875974760
     166
 i =      200, time =       60.000, E =     -1044.1053976853
  C        27.7713328768        5.7749102101        6.2959224813
  O        27.8477971417        6.9808113877        6.6924158505
  O        28.6888363658        5.0703824453        5.6626560673
  C        26.4516260937        4.9560163311        6.5487418146
  H        26.6394550814        4.0611835406        6.0183155919
  H        26.3313370879        4.7937461093        7.6695280187
  C        25.3843998031        5.8915604998        5.9031408959
  H        24.3997511938        5.8948449834        6.4158836830
  H        25.6961836937        6.9595563064        6.1288759680
  C        25.3264302768        5.7814104785        4.4104748656
  H        26.4355651158        5.3897814861        4.1884604249
  C        25.0986951980        6.8614688368        3.2208343764
  O        24.8056495272        8.1371734149        3.2458277776
  O        25.3502131721        6.0570548890        2.1883991327
  C        24.4831191698        4.5727345536        3.8925311945
  H        24.5463696677        4.6380056205        2.7939638635
  H        24.9252126968        3.6628832222        4.2737648062
  C        22.9465221769        4.6576939466        4.2890124108
  H        22.7153653212        5.7118062660        4.0741684502
  C        22.8527756456        4.3900897715        5.8823550215
  O        21.9779225336        4.8151008415        6.6922604946
  O        23.7301447723        3.6093176858        6.3088307019
  C        21.9110669125        3.6991505884        3.3637589789
  H        22.4047690883        3.5144788518        2.3506106908
  H        21.7984617624        2.7649564933        4.0121629003
  C        20.5750617183        4.5786522524        3.2225899504
  H        20.4468448352        4.6708614895        4.2969515947
  C        20.9009670488        5.8782545312        2.3925120207
  O        21.4385668279        5.8111095405        1.2563625855
  O        20.2661813969        6.9933272591        2.6556701273
  C        19.0596451491        4.6729889659        2.7174091277
  H        19.0333156526        4.7571421895        1.6535090356
  H        18.7783069084        5.6340630831        3.1951139896
  C        18.3476274115        3.4542958214        3.2531418195
  H        18.9704903470        2.6683994420        2.8700020021
  C        18.4429151044        3.6369208241        4.7974275690
  O        18.2387121561        4.7051172295        5.3526496364
  O        18.6048682986        2.7200346919        5.7239420341
  C        16.8085421117        3.0408756033        3.1953409917
  H        16.5525434094        2.6377022008        2.2254681137
  H        16.5498937464        2.6699185263        4.1998675794
  C        16.0655365614        4.5297259991        3.1235514229
  H        16.6573156378        5.4217038883        3.3892872029
  C        15.8649559919        4.6966615889        1.5429362855
  O        16.4075423154        5.7906619012        1.1773817297
  O        15.4543292662        3.8872158490        0.6640526330
  C        14.8666746561        4.5719224606        4.0357751879
  H        15.3235928893        4.4652705512        5.0636726643
  H        14.5912414313        5.7031240881        4.1608042809
  C        14.4007302356        1.5920072236        3.6564340255
  O        14.4912783811        1.6216486456        2.4622766294
  O        14.4330632122        1.5407475945        4.7863885616
  C        13.8712142970        3.6519542819        3.5853546733
  H        13.9236068858        3.5117743495        2.5506928900
  C        12.4091164928        3.5567536665        3.9296567845
  H        12.1324260137        2.6401264916        3.3431701677
  H        11.8886702282        3.1923387563        4.8107940435
  C        11.6503707795        4.6419071112        3.3918566438
  H        11.7338529523        4.6388154146        2.3077567445
  C        11.9612425171        5.9083247619        4.0270303966
  O        12.5259093324        5.7723358290        5.2143080138
  O        11.6097763656        6.9838947062        3.4995451443
  C        10.1145864997        4.6405985236        3.6131548422
  H         9.7033838585        4.5951890944        4.6502072139
  H         9.8244890542        5.6838825206        3.2884690730
  C         9.4686880120        3.6985635427        2.6290261191
  H         9.8824643607        2.6617075920        2.9062827718
  C         9.9357524569        3.7406767960        1.1328938522
  O         9.6736616568        2.7537705990        0.3809564333
  O        10.6054875448        4.7348055543        0.7784366384
  C         7.8991337542        3.6008707882        2.6462085411
  H         7.4372671707        4.3583600857        1.9039164208
  H         7.5735142781        2.5988323439        2.3760485049
  C         7.2384243557        3.9299816132        4.0701237373
  H         7.8810447501        3.3602375938        4.8772431714
  C         7.3192465478        5.4967192938        4.1752894249
  O         6.9634524486        5.8713664260        3.0480327907
  O         7.7016414618        5.8359299929        5.3532867764
  C         5.6997589277        3.7002125462        4.1685890839
  H         5.2935965769        4.0414071218        3.1988515123
  H         5.3448404827        4.3124718884        4.9670179330
  C         5.2333769889        2.2262423519        4.3710906351
  H         5.9924617208        1.5807525915        3.8235809127
  C         5.4492322718        1.6592035373        5.8669302667
  O         5.8773946555        2.7092004789        6.5887020711
  O         5.2424403818        0.3997283386        6.0218745876
  C         3.8780889186        1.5994237711        3.8119199829
  H         3.8966356222        1.5890530587        2.7603133171
  H         3.8765968187        0.4817966710        4.0469137867
  C         2.7468342396        2.7956038965        4.0661699979
  H         3.3397576082        3.6459027094        3.7222202902
  C         1.5306177252        2.8690892120        3.0794514728
  O         1.9351828192        3.3218327115        2.0044809412
  O         0.3549297985        2.7213523107        3.4915164910
  C         2.2558759587        2.7373277136        5.5628362826
  H         2.6363291697        1.7838869262        5.9465435461
  H         2.4740908899        3.5987109929        6.3138877229
  H         1.1667941613        2.7438298037        5.4584632438
 Cu        19.9127994449        4.0853573209        6.9764840699
 Pb        13.3725788781        4.0529126825        6.4025850805
  O        20.7673236834        7.0092900944       10.4263811680
  H        20.7856958425        5.9820847572       10.5647603153
  H        21.1953219438        7.0206575473       11.3452093938
  O        18.4619731118        4.6626159599        9.3799353426
  H        19.4064997247        4.6515019847        9.2484272783
  H        18.2538299130        5.5907310848        9.6388897328
  O        15.0230955039        1.4756468834        7.6685466400
  H        14.9741053975        1.5569222591        8.6413141711
  H        15.1415841548        0.4004016255        7.6263253018
  O        12.2601822699        5.8329879058        8.3869967600
  H        12.0528162063        5.8229041491        9.3086654038
  H        12.2574245908        6.8807501664        8.1901854867
  O        19.3633646590        5.9198421733        6.9968152063
  H        19.4113533238        5.5820063200        7.9017124841
  H        19.6863470125        6.9100776163        6.9474443032
  O        21.1754207553        2.6916144031        6.6001360383
  H        22.2425894937        2.7512818751        6.7728450204
  H        20.9588895825        1.6946226603        6.2379889796
  O        17.8788359731        0.3817092135        4.7460726869
  H        18.0440132694       -0.7130082246        4.5807562908
  H        17.8131599165        0.3905843168        5.7245095332
  O        14.7894349925        5.8316145464        7.5854484170
  H        15.6277606654        5.7920206119        6.9243954273
  H        14.6040540266        6.8880125468        7.4883193242
  O        10.9806021221        1.4848935712        5.4178587687
  H        11.1011832382        0.3945162825        5.3828282369
  H        10.1666049406        1.5450122713        4.8408818145
  O        24.1906052073        4.5010988694        9.1452374080
  H        23.9617040735        4.2766541375        8.1875271521
  H        24.1076929931        5.4714049482        9.2106134099
  O         9.3650382457        4.6405253047        7.0289870910
  H         9.0473600749        4.7771855735        7.9124757514
  H         8.7712881973        4.9520424830        6.2973075081
  O        11.6855645443        8.1360063935        6.7527005608
  H        12.2926263373        8.9961561259        6.8156436802
  H        11.8350877724        7.0773988997        6.5504279870
  O        16.5097257700        5.9395104548        5.8150234713
  H        17.5202190452        5.6522390130        5.5310634129
  H        16.3902913935        6.9071444570        5.5561818527
  O        12.7224297498       -0.7394670514        7.8080521147
  H        11.7940618169       -0.7849034458        8.0930799389
  H        13.2171465514       -0.8249344799        8.6509869118
  O        19.3623824139        2.6670279864        9.1310963740
  H        19.4230322838        1.6418340936        8.9290129582
  H        20.3316316027        2.8406958935        9.2312174822
  O        20.3498046650        8.1677300726        5.4610109650
  H        19.9737724022        8.1125378735        4.5241549653
  H        20.7282639082        9.0956696384        5.4451563464
  O        14.3702786681        7.0047425012        3.1024079551
  H        15.2426031015        6.9892971615        2.5309440683
  H        14.1914887762        8.0045026560        3.2106865914
  O        11.4270334269        1.5795220288        8.8603685580
  H        11.1322163503        1.5710629960        9.7972369669
  H        10.6536018776        1.6156967408        8.2663096423
  O        14.2670342281        2.6693085977       10.8367216718
  H        14.1457770128        1.6713766585       10.8788761904
  H        15.2367519874        2.8626631178       10.8967801893
  O        16.2359862348        3.6718599055        9.1381921525
  H        17.1238774352        3.9915444426        9.4464935689
  H        15.6508081253        4.5488750580        9.1009676339
  O        14.2548354168        5.7303573194       10.7013449203
  H        13.9889043240        4.7193309030       10.8353542997
  H        14.8853892147        5.7803890209       11.5198825091
  O        21.4750496426        4.1281347893        9.7492699887
  H        21.3418656968        4.2206713966        8.7719077127
  H        22.1795860828        4.8026864919        9.7861976812
     166
 i =      201, time =       60.300, E =     -1044.1108531868
  C        27.7744037765        5.7762651870        6.2942417043
  O        27.8445749017        6.9788902538        6.6902839458
  O        28.6930775509        5.0674998075        5.6656123692
  C        26.4525956580        4.9546100708        6.5480842220
  H        26.6421735280        4.0604371716        6.0106195651
  H        26.3380299102        4.7848245322        7.6644798548
  C        25.3882118370        5.8912386826        5.9072315312
  H        24.4053231828        5.8998859069        6.4168114198
  H        25.7006737297        6.9635439152        6.1323005784
  C        25.3271489227        5.7796284783        4.4122036584
  H        26.4347504611        5.3882216362        4.1898942770
  C        25.0991555629        6.8631122290        3.2167981610
  O        24.8100508182        8.1383252238        3.2435416415
  O        25.3479094890        6.0590656208        2.1935886080
  C        24.4852079108        4.5687568236        3.8933979705
  H        24.5473538927        4.6315636732        2.7922291848
  H        24.9287325674        3.6640757659        4.2806955372
  C        22.9464588278        4.6574112494        4.2882976205
  H        22.7115399195        5.7137259757        4.0783074616
  C        22.8548085003        4.3897347828        5.8839231240
  O        21.9770058441        4.8143615306        6.6927426668
  O        23.7351794192        3.6100228292        6.3102355893
  C        21.9135594224        3.7002483963        3.3634214829
  H        22.4014400475        3.4944427977        2.3523088142
  H        21.8029780539        2.7696532006        4.0103692979
  C        20.5753365084        4.5796944370        3.2217565183
  H        20.4457082957        4.6703040702        4.2924934141
  C        20.9005470787        5.8756674218        2.3918083719
  O        21.4409942209        5.8108530112        1.2570619313
  O        20.2641712665        6.9931151790        2.6541922507
  C        19.0619824446        4.6721163890        2.7163514003
  H        19.0361153477        4.7626744778        1.6528777445
  H        18.7789175465        5.6514448365        3.2007661961
  C        18.3426950967        3.4520218722        3.2530088667
  H        18.9592405817        2.6660178876        2.8752196074
  C        18.4411336246        3.6388741739        4.7984609841
  O        18.2374696829        4.7103784024        5.3508094828
  O        18.6070865109        2.7185482704        5.7234389864
  C        16.8056814550        3.0406353333        3.1930746397
  H        16.5466386902        2.6377197813        2.2276081604
  H        16.5496581894        2.6636724833        4.1954631518
  C        16.0626981631        4.5288659678        3.1230081410
  H        16.6612107672        5.4193156582        3.3861950539
  C        15.8657643924        4.7016414101        1.5439167906
  O        16.4080793577        5.7918289469        1.1719207618
  O        15.4566745609        3.8840177746        0.6663278023
  C        14.8669193776        4.5702296363        4.0350511075
  H        15.3287753964        4.4631308611        5.0612085379
  H        14.5912946024        5.7089548853        4.1598790984
  C        14.4020868066        1.5925149329        3.6532231643
  O        14.4935477226        1.6226055976        2.4597120061
  O        14.4325752410        1.5379581648        4.7818319853
  C        13.8699564633        3.6552859956        3.5837024807
  H        13.9204050586        3.5137495581        2.5472639337
  C        12.4099314897        3.5549273389        3.9314261682
  H        12.1411940582        2.6325004021        3.3453709981
  H        11.8906047287        3.1868833914        4.8079991301
  C        11.6483070550        4.6441256286        3.3927745772
  H        11.7324375951        4.6481278507        2.3002728245
  C        11.9634434307        5.9068544059        4.0252263662
  O        12.5299080880        5.7758930622        5.2128665843
  O        11.6103738945        6.9808026255        3.4993400124
  C        10.1145562266        4.6399336698        3.6137697864
  H         9.7036423186        4.5973708242        4.6484854837
  H         9.8226115151        5.6840956819        3.2807845419
  C         9.4681748680        3.6981294799        2.6274054193
  H         9.8765017429        2.6632312356        2.9045190039
  C         9.9333207103        3.7406932423        1.1321682503
  O         9.6725289423        2.7527148315        0.3767556988
  O        10.6081362212        4.7313442030        0.7773925198
  C         7.8969570501        3.6019152859        2.6457607545
  H         7.4271294681        4.3525214100        1.9033007978
  H         7.5839477323        2.5947438486        2.3804642386
  C         7.2381728629        3.9298613359        4.0665617488
  H         7.8832811372        3.3605549867        4.8767475516
  C         7.3199303972        5.4966766633        4.1760661555
  O         6.9631770816        5.8719720754        3.0494410449
  O         7.7005941444        5.8359170199        5.3528725334
  C         5.6979187228        3.7009562824        4.1683945934
  H         5.2888270525        4.0330467845        3.1970792265
  H         5.3490281514        4.3084745218        4.9772415684
  C         5.2319986107        2.2230524773        4.3691008679
  H         6.0026710666        1.5801772076        3.8200410573
  C         5.4500103540        1.6581611519        5.8680535711
  O         5.8762439610        2.7097241371        6.5915498667
  O         5.2452438255        0.3996904120        6.0209997700
  C         3.8746351769        1.5997038260        3.8109275665
  H         3.8964832254        1.5820969908        2.7620438356
  H         3.8752941140        0.4721866072        4.0481450677
  C         2.7472777402        2.7955740196        4.0640177219
  H         3.3374117646        3.6474376261        3.7281863682
  C         1.5343716715        2.8696466746        3.0817956725
  O         1.9338965062        3.3202967809        2.0019035606
  O         0.3529212700        2.7228376546        3.4893320806
  C         2.2565716061        2.7379135011        5.5610696237
  H         2.6385310345        1.7719861857        5.9424354273
  H         2.4886702938        3.5923080898        6.3076916668
  H         1.1637236238        2.7440842571        5.4489745233
 Cu        19.9133806245        4.0837646661        6.9763762088
 Pb        13.3728173201        4.0540546502        6.4025104560
  O        20.7670079173        7.0126943602       10.4259895459
  H        20.7840895512        5.9854266394       10.5621015890
  H        21.1989141604        7.0179582516       11.3386061435
  O        18.4576135884        4.6660862022        9.3869228589
  H        19.4058530712        4.6556306332        9.2603497870
  H        18.2544775597        5.5986811867        9.6464908122
  O        15.0234310060        1.4794327292        7.6672453387
  H        14.9728529147        1.5600463771        8.6502187295
  H        15.1450388369        0.4080660803        7.6224668009
  O        12.2620555269        5.8403352338        8.3887318338
  H        12.0467415732        5.8250638278        9.3096960452
  H        12.2593478794        6.8821988754        8.1990628299
  O        19.3601141661        5.9174889235        6.9975999750
  H        19.3966911113        5.5822919076        7.8984144544
  H        19.6787274318        6.9040662081        6.9478964785
  O        21.1756970374        2.6916781722        6.5958990801
  H        22.2452765113        2.7566103508        6.7748639916
  H        20.9623053600        1.6888648748        6.2394563322
  O        17.8763871234        0.3805929629        4.7429091295
  H        18.0345278894       -0.7147998544        4.5820389692
  H        17.8247340681        0.3990742406        5.7178964363
  O        14.7894875219        5.8304618795        7.5830685169
  H        15.6251677829        5.7970669644        6.9268174140
  H        14.5996388793        6.8933304329        7.4853177062
  O        10.9764856926        1.4858630134        5.4217079974
  H        11.0992658243        0.3965095253        5.3926224666
  H        10.1645673698        1.5534195226        4.8359261856
  O        24.1918538860        4.4994779590        9.1444120667
  H        23.9656903789        4.2777906849        8.1896822780
  H        24.1168960062        5.4701551187        9.2143346295
  O         9.3638297650        4.6436787352        7.0335022242
  H         9.0593823173        4.7856356760        7.9019422640
  H         8.7711813062        4.9491740013        6.2984951579
  O        11.6855430672        8.1350731062        6.7575980107
  H        12.2839056697        8.9981044133        6.8155914786
  H        11.8409387153        7.0751677480        6.5522116095
  O        16.5078704994        5.9397750705        5.8168347696
  H        17.5236592619        5.6547706927        5.5268402364
  H        16.3916595507        6.9053609733        5.5502868728
  O        12.7241316641       -0.7383488476        7.8100149856
  H        11.8069504329       -0.7821598278        8.1050367398
  H        13.2351530575       -0.8295797171        8.6480201026
  O        19.3626252135        2.6655170845        9.1283795126
  H        19.4168232413        1.6440437319        8.9365488916
  H        20.3354301460        2.8313224433        9.2378614158
  O        20.3471859690        8.1692578152        5.4622231967
  H        19.9718810068        8.1149531977        4.5215583018
  H        20.7194328411        9.1034176589        5.4493917663
  O        14.3739134793        7.0053803170        3.1004774274
  H        15.2461826991        6.9863816445        2.5296743103
  H        14.1857302747        7.9971007750        3.1985331303
  O        11.4229459870        1.5764741843        8.8596854748
  H        11.1251369692        1.5661997788        9.7965018609
  H        10.6487853987        1.6117966392        8.2534289620
  O        14.2677441118        2.6660674836       10.8423658960
  H        14.1557625626        1.6695253349       10.8912468140
  H        15.2287048354        2.8623906515       10.8975462109
  O        16.2349085537        3.6698702713        9.1373941627
  H        17.1133690992        3.9897684800        9.4567098860
  H        15.6530723571        4.5527211479        9.1146826333
  O        14.2536404164        5.7257860574       10.7035421182
  H        13.9953389210        4.7166794829       10.8467165647
  H        14.8901065560        5.7863977372       11.5136172318
  O        21.4754342872        4.1310933784        9.7514726548
  H        21.3370324373        4.2308850271        8.7727068845
  H        22.1828833019        4.7930579807        9.7885771347
     166
 i =      202, time =       60.600, E =     -1044.1164262602
  C        27.7766487776        5.7771476922        6.2927887591
  O        27.8412491143        6.9773207775        6.6882427027
  O        28.6972991243        5.0649213842        5.6689942871
  C        26.4533767788        4.9527234376        6.5475246618
  H        26.6464977628        4.0592923582        6.0025199332
  H        26.3465996477        4.7755592224        7.6580120088
  C        25.3914175521        5.8909325752        5.9114021945
  H        24.4080401699        5.9023122259        6.4168703372
  H        25.7062266712        6.9684104928        6.1362819605
  C        25.3272427556        5.7774727331        4.4137674073
  H        26.4318690904        5.3883459790        4.1889053749
  C        25.1001274320        6.8650446657        3.2130763889
  O        24.8143706318        8.1392402782        3.2406298375
  O        25.3459245759        6.0607288347        2.1992489068
  C        24.4870189635        4.5652044707        3.8947302644
  H        24.5485183453        4.6255489978        2.7917498699
  H        24.9320547077        3.6660198278        4.2860946845
  C        22.9463535940        4.6566208992        4.2862185793
  H        22.7078317508        5.7162993947        4.0807300718
  C        22.8561992033        4.3899544591        5.8852415704
  O        21.9765330182        4.8137093274        6.6929238457
  O        23.7405341439        3.6110091457        6.3111271815
  C        21.9159861469        3.7011974389        3.3629318188
  H        22.3980029951        3.4756911635        2.3539903699
  H        21.8092300576        2.7725296379        4.0075764289
  C        20.5756226702        4.5802962714        3.2213846056
  H        20.4438662002        4.6706390285        4.2890387286
  C        20.8994505802        5.8731575310        2.3909730079
  O        21.4432812312        5.8103351224        1.2577332758
  O        20.2628815352        6.9929507188        2.6534047480
  C        19.0638523147        4.6717340560        2.7148378490
  H        19.0382941911        4.7661150898        1.6488167243
  H        18.7814428937        5.6673143937        3.2079845721
  C        18.3372490836        3.4502371066        3.2525381405
  H        18.9499577703        2.6625591831        2.8788886210
  C        18.4396472473        3.6400650326        4.7995106490
  O        18.2364180614        4.7153670189        5.3491635257
  O        18.6088765892        2.7174375110        5.7231804769
  C        16.8028868861        3.0408355281        3.1922587520
  H        16.5419996127        2.6363349895        2.2281255195
  H        16.5489572468        2.6596192330        4.1901225409
  C        16.0595376337        4.5284234736        3.1223773446
  H        16.6639117201        5.4161740361        3.3815733824
  C        15.8658557436        4.7060677809        1.5438869986
  O        16.4090938140        5.7931746389        1.1665337648
  O        15.4588455702        3.8804577978        0.6683611275
  C        14.8672608944        4.5689711928        4.0346250186
  H        15.3329506857        4.4603769085        5.0603852909
  H        14.5904548831        5.7101593320        4.1592067725
  C        14.4039402191        1.5930434724        3.6493523274
  O        14.4962118929        1.6231672616        2.4569426511
  O        14.4320686301        1.5353697168        4.7769266096
  C        13.8692728739        3.6579028753        3.5823453606
  H        13.9182921792        3.5160994807        2.5431039320
  C        12.4100493940        3.5533652977        3.9325110367
  H        12.1490999922        2.6277366372        3.3468189467
  H        11.8898461434        3.1827202522        4.8085725907
  C        11.6462113616        4.6465943162        3.3941533741
  H        11.7333004488        4.6594503761        2.2942918112
  C        11.9661082606        5.9055656391        4.0237070645
  O        12.5336185368        5.7796618445        5.2115693655
  O        11.6109234767        6.9774030413        3.4993324019
  C        10.1146833714        4.6398182626        3.6145010327
  H         9.7079271251        4.5991297138        4.6439185358
  H         9.8225377579        5.6850332226        3.2729756354
  C         9.4672361224        3.6977936318        2.6255572891
  H         9.8705211474        2.6663571456        2.9051400949
  C         9.9310241254        3.7402545696        1.1311311679
  O         9.6717043490        2.7514101739        0.3724114543
  O        10.6111279863        4.7281906471        0.7757473127
  C         7.8950488151        3.6028490829        2.6450114960
  H         7.4173922457        4.3469246737        1.9019775229
  H         7.5936617026        2.5930318785        2.3837211179
  C         7.2374952293        3.9296872417        4.0630265811
  H         7.8840743332        3.3615147538        4.8788309263
  C         7.3205225436        5.4960375763        4.1764013137
  O         6.9629038165        5.8721888222        3.0510557479
  O         7.6998700854        5.8363208265        5.3517378072
  C         5.6963934318        3.7023004065        4.1681402281
  H         5.2849552261        4.0261319993        3.1953230446
  H         5.3511491974        4.3044928221        4.9848477979
  C         5.2308114704        2.2194602476        4.3672762466
  H         6.0118559839        1.5805915908        3.8172879143
  C         5.4506697725        1.6572120273        5.8688332997
  O         5.8755799176        2.7105337468        6.5942565226
  O         5.2484192839        0.3998623283        6.0211101886
  C         3.8712873555        1.6006521585        3.8106818999
  H         3.8982433627        1.5745852084        2.7628880368
  H         3.8747623659        0.4631865844        4.0506792822
  C         2.7471994098        2.7952704907        4.0616008707
  H         3.3328844145        3.6475154680        3.7353751383
  C         1.5382850690        2.8704460344        3.0837898512
  O         1.9320897109        3.3194689361        1.9987661983
  O         0.3510506683        2.7241167755        3.4868062242
  C         2.2576005795        2.7382774476        5.5598518763
  H         2.6404877980        1.7575864338        5.9373073801
  H         2.5034660572        3.5871582461        6.3003540127
  H         1.1611748641        2.7430527353        5.4394395306
 Cu        19.9140100087        4.0823415783        6.9760325767
 Pb        13.3730158199        4.0551557268        6.4024738629
  O        20.7668921579        7.0148903823       10.4259433773
  H        20.7814838349        5.9899276178       10.5574207703
  H        21.2018751567        7.0166343599       11.3330090741
  O        18.4527757463        4.6703425651        9.3942785712
  H        19.4068274011        4.6593443870        9.2740933203
  H        18.2542417877        5.6078521097        9.6533141178
  O        15.0240419988        1.4831210717        7.6657240394
  H        14.9720738915        1.5644591313        8.6565029865
  H        15.1491117607        0.4172906715        7.6202406408
  O        12.2637246064        5.8474090103        8.3905772903
  H        12.0398254589        5.8280194812        9.3102462126
  H        12.2601614436        6.8850527721        8.2070561518
  O        19.3565998589        5.9152944774        6.9972023889
  H        19.3829857845        5.5823817225        7.8985102962
  H        19.6703201787        6.8981258113        6.9485738295
  O        21.1759832296        2.6914197584        6.5916326793
  H        22.2468937581        2.7594537129        6.7753792585
  H        20.9653665825        1.6831723318        6.2439864085
  O        17.8729996681        0.3795956370        4.7392005713
  H        18.0251217178       -0.7156057153        4.5828176791
  H        17.8340037388        0.4100264634        5.7109150150
  O        14.7905073861        5.8296677286        7.5804572933
  H        15.6213854767        5.8012514974        6.9264801010
  H        14.5959798910        6.8982061775        7.4819618186
  O        10.9719729053        1.4872776841        5.4252062657
  H        11.1000174083        0.3997471822        5.4024076559
  H        10.1628092952        1.5615389482        4.8303257613
  O        24.1928951348        4.4977402761        9.1437388192
  H        23.9688376409        4.2784018486        8.1908759765
  H        24.1261160919        5.4703946936        9.2158692791
  O         9.3625482700        4.6469812036        7.0374376282
  H         9.0676332573        4.7948372991        7.8943526117
  H         8.7684218829        4.9428491374        6.2991400184
  O        11.6854567691        8.1350785688        6.7626503449
  H        12.2770166414        8.9979942388        6.8174836826
  H        11.8440465544        7.0728466441        6.5535388159
  O        16.5062275027        5.9397726462        5.8187808312
  H        17.5285076560        5.6608238488        5.5216946951
  H        16.3954904587        6.9034613209        5.5475620174
  O        12.7252170894       -0.7380151593        7.8124108372
  H        11.8174706655       -0.7781670075        8.1179744327
  H        13.2519719798       -0.8300495505        8.6466949505
  O        19.3626758883        2.6639719447        9.1262284215
  H        19.4093583759        1.6451663261        8.9435076855
  H        20.3406339719        2.8193430838        9.2442437359
  O        20.3448017650        8.1703674238        5.4633754445
  H        19.9710915046        8.1195494766        4.5159446941
  H        20.7118313619        9.1123696441        5.4514418553
  O        14.3776896809        7.0066901972        3.0986435067
  H        15.2477127655        6.9840029320        2.5282749205
  H        14.1813818524        7.9925867810        3.1858359658
  O        11.4182294881        1.5739912541        8.8594745102
  H        11.1156129969        1.5604610043        9.7937488647
  H        10.6427577942        1.6063417678        8.2399713303
  O        14.2683058828        2.6624558848       10.8479583528
  H        14.1654410015        1.6679968870       10.9032274765
  H        15.2206948609        2.8629897532       10.8971665612
  O        16.2340408368        3.6675159747        9.1363077250
  H        17.1013958708        3.9875488909        9.4659886693
  H        15.6543335325        4.5577290687        9.1277596619
  O        14.2522775713        5.7207169230       10.7059434462
  H        14.0044720075        4.7144077875       10.8575975868
  H        14.8963586044        5.7922054303       11.5076911800
  O        21.4757742374        4.1343549778        9.7536052786
  H        21.3334141102        4.2426382007        8.7740294592
  H        22.1897350988        4.7830067197        9.7915705409
     166
 i =      203, time =       60.900, E =     -1044.1228942270
  C        27.7782580539        5.7772715004        6.2905839501
  O        27.8383489437        6.9751485324        6.6861434012
  O        28.7009580410        5.0629382762        5.6726519903
  C        26.4543065231        4.9506664560        6.5467449633
  H        26.6491978522        4.0559797662        5.9953608405
  H        26.3547070031        4.7676422197        7.6487558522
  C        25.3941006741        5.8906668784        5.9153710440
  H        24.4108298562        5.9031637362        6.4190546013
  H        25.7103267032        6.9724021791        6.1398585179
  C        25.3263834791        5.7753273028        4.4153472680
  H        26.4272139923        5.3870487872        4.1896610122
  C        25.1013306237        6.8672258207        3.2094189693
  O        24.8184101067        8.1399717399        3.2377593177
  O        25.3440719229        6.0620449186        2.2045941912
  C        24.4896447301        4.5617891110        3.8957684358
  H        24.5522666174        4.6176962635        2.7891653964
  H        24.9393243213        3.6684296414        4.2897434609
  C        22.9457771449        4.6554787723        4.2847942651
  H        22.7069877751        5.7187326134        4.0850566788
  C        22.8581858502        4.3902094299        5.8869546013
  O        21.9755416027        4.8128072412        6.6938231328
  O        23.7461337719        3.6116896492        6.3117456333
  C        21.9185184583        3.7021199507        3.3630927295
  H        22.3966160975        3.4602328205        2.3539673182
  H        21.8139950331        2.7759523556        4.0049041935
  C        20.5764118605        4.5806189575        3.2205538910
  H        20.4424588307        4.6714613668        4.2866351242
  C        20.8983082701        5.8714215749        2.3894233310
  O        21.4456476265        5.8097368015        1.2585528432
  O        20.2615934884        6.9927995490        2.6529347387
  C        19.0656954850        4.6713076295        2.7131662317
  H        19.0391828085        4.7710317048        1.6453865057
  H        18.7834851183        5.6821773534        3.2148370927
  C        18.3318809889        3.4490353727        3.2522075898
  H        18.9446940772        2.6588016682        2.8845574878
  C        18.4382912816        3.6406124076        4.8012875813
  O        18.2354046235        4.7197155265        5.3479356880
  O        18.6110125570        2.7165898049        5.7222853568
  C        16.8008014509        3.0407301746        3.1912949477
  H        16.5394816660        2.6373426636        2.2315073396
  H        16.5498837209        2.6560287666        4.1849641336
  C        16.0559345843        4.5278835068        3.1212302133
  H        16.6665574573        5.4142721287        3.3790834878
  C        15.8656434544        4.7100618691        1.5439026548
  O        16.4099669532        5.7936923431        1.1607666682
  O        15.4615098519        3.8765743926        0.6700301375
  C        14.8678621147        4.5677337699        4.0357376794
  H        15.3362740068        4.4592455232        5.0571690960
  H        14.5930952336        5.7122128738        4.1600052487
  C        14.4059294394        1.5935885787        3.6454356156
  O        14.4994538761        1.6226118528        2.4544055822
  O        14.4313894686        1.5333516690        4.7731359610
  C        13.8681728647        3.6611752710        3.5808151509
  H        13.9145503295        3.5164998341        2.5369375346
  C        12.4109515141        3.5519371036        3.9337638069
  H        12.1572058522        2.6241445080        3.3475230638
  H        11.8892424871        3.1783382517        4.8084556168
  C        11.6443148621        4.6482857737        3.3947737645
  H        11.7343083359        4.6712027861        2.2877488310
  C        11.9682363471        5.9026181911        4.0219029368
  O        12.5369024960        5.7834470363        5.2102609006
  O        11.6110135109        6.9734421727        3.4988728083
  C        10.1146516479        4.6393725856        3.6155838905
  H         9.7121824040        4.6015233440        4.6407411757
  H         9.8236670600        5.6843836517        3.2666548264
  C         9.4663517525        3.6972296060        2.6236092586
  H         9.8660463411        2.6687110380        2.9061912574
  C         9.9293322930        3.7405255108        1.1302716548
  O         9.6710216053        2.7496399545        0.3687835269
  O        10.6139869071        4.7243037027        0.7741377361
  C         7.8932957849        3.6039136590        2.6437757175
  H         7.4074118150        4.3403684832        1.8994640346
  H         7.6059364582        2.5924590422        2.3884152366
  C         7.2367429450        3.9292025752        4.0596969076
  H         7.8823644034        3.3637169630        4.8802753005
  C         7.3220927572        5.4954080693        4.1762491476
  O         6.9629158010        5.8727631310        3.0527965879
  O         7.6991578741        5.8355883356        5.3507159685
  C         5.6947382725        3.7034948456        4.1689581755
  H         5.2791768938        4.0194612056        3.1939931572
  H         5.3542161111        4.3048890025        4.9930912155
  C         5.2299163680        2.2156612667        4.3654405360
  H         6.0209029682        1.5828698349        3.8171875056
  C         5.4507562407        1.6559970197        5.8685996099
  O         5.8746839969        2.7114185709        6.5967951551
  O         5.2518128772        0.4002366619        6.0212291938
  C         3.8678064184        1.6016540065        3.8103293362
  H         3.9005393682        1.5664676962        2.7594065173
  H         3.8754409545        0.4561793048        4.0546302993
  C         2.7469710919        2.7953328278        4.0598541466
  H         3.3262868067        3.6496519753        3.7390926803
  C         1.5421680237        2.8713977594        3.0848741556
  O         1.9306529598        3.3184781924        1.9954125693
  O         0.3494812148        2.7252540326        3.4839758110
  C         2.2580691065        2.7393076672        5.5587346916
  H         2.6384188213        1.7414658791        5.9338279436
  H         2.5175264092        3.5841930788        6.2930088970
  H         1.1567162111        2.7423462400        5.4299029622
 Cu        19.9143506603        4.0808894822        6.9755580149
 Pb        13.3732287984        4.0563713299        6.4025597181
  O        20.7673514964        7.0168768799       10.4265458002
  H        20.7763763550        5.9953727782       10.5537039530
  H        21.2033201334        7.0146076286       11.3275585585
  O        18.4477306082        4.6744045306        9.4010543352
  H        19.4068767361        4.6649611996        9.2902114715
  H        18.2531171949        5.6169495934        9.6605721455
  O        15.0247900341        1.4871827624        7.6648472842
  H        14.9706570591        1.5713897350        8.6626628038
  H        15.1518201988        0.4288256537        7.6184205536
  O        12.2651982106        5.8546850497        8.3923866276
  H        12.0355815101        5.8298561359        9.3105803177
  H        12.2587814752        6.8885426865        8.2168433770
  O        19.3533272578        5.9130989909        6.9963322337
  H        19.3702596604        5.5857126665        7.8985226866
  H        19.6615269253        6.8935132200        6.9493167126
  O        21.1761918330        2.6906053031        6.5877211373
  H        22.2466053892        2.7638481103        6.7750326496
  H        20.9687631432        1.6791721048        6.2482091265
  O        17.8693911243        0.3791223344        4.7357648122
  H        18.0153563001       -0.7148227343        4.5822436956
  H        17.8422841155        0.4200217345        5.7043820980
  O        14.7913368710        5.8289217686        7.5775026990
  H        15.6205963282        5.8040373609        6.9274350395
  H        14.5924915945        6.8989727883        7.4802538226
  O        10.9674957741        1.4891234192        5.4289977431
  H        11.0990709437        0.4048770083        5.4121664973
  H        10.1622973467        1.5691762150        4.8230153474
  O        24.1937397450        4.4960680606        9.1430592799
  H        23.9702174668        4.2796383686        8.1919508236
  H        24.1350053072        5.4692270554        9.2163515823
  O         9.3617712271        4.6503423483        7.0421027574
  H         9.0738609975        4.8043329178        7.8906719030
  H         8.7655979632        4.9361768519        6.2982861972
  O        11.6849477261        8.1348246995        6.7674256845
  H        12.2705992603        8.9972041965        6.8203147472
  H        11.8458086695        7.0709818236        6.5546277806
  O        16.5051257198        5.9395890154        5.8209322134
  H        17.5306555206        5.6689187254        5.5177914161
  H        16.3994455119        6.9001923334        5.5444946107
  O        12.7269449397       -0.7378362241        7.8153711924
  H        11.8258791559       -0.7745209933        8.1296757357
  H        13.2662498654       -0.8302138538        8.6470074437
  O        19.3638568602        2.6630075859        9.1235612001
  H        19.4032943261        1.6480708587        8.9488873867
  H        20.3451074286        2.8064920889        9.2507150787
  O        20.3421358988        8.1712524679        5.4640176558
  H        19.9717870363        8.1250918509        4.5122757208
  H        20.7042232339        9.1217434669        5.4527185459
  O        14.3820941679        7.0076213156        3.0965869336
  H        15.2479626260        6.9805951785        2.5245320653
  H        14.1771609693        7.9875249403        3.1729782105
  O        11.4140496300        1.5709095376        8.8600568780
  H        11.1080925976        1.5558886749        9.7889160619
  H        10.6350191514        1.5988686128        8.2269971797
  O        14.2687106575        2.6592026519       10.8531903031
  H        14.1756160079        1.6644040798       10.9177398854
  H        15.2147417398        2.8646738846       10.8980763817
  O        16.2329569425        3.6652085322        9.1346569993
  H        17.0893980047        3.9829815828        9.4776297504
  H        15.6588741818        4.5597496522        9.1388173187
  O        14.2514321689        5.7164117510       10.7084725442
  H        14.0147156704        4.7136716403       10.8682759903
  H        14.8997863572        5.7964469188       11.5023491810
  O        21.4758910575        4.1380126456        9.7555281384
  H        21.3308824506        4.2531713504        8.7728231382
  H        22.1995880809        4.7719154444        9.7936140603
     166
 i =      204, time =       61.200, E =     -1044.1314596417
  C        27.7804372917        5.7768532590        6.2883706436
  O        27.8361877375        6.9730757196        6.6843694678
  O        28.7041973730        5.0605683471        5.6758354784
  C        26.4555717773        4.9486131622        6.5465525667
  H        26.6532725895        4.0513059799        5.9857005592
  H        26.3612999088        4.7610151469        7.6381150312
  C        25.3974439353        5.8897161581        5.9191095649
  H        24.4144413642        5.9021323241        6.4212431690
  H        25.7137593887        6.9733652615        6.1454161255
  C        25.3252738455        5.7736659609        4.4175495791
  H        26.4211625534        5.3884493290        4.1918865343
  C        25.1026518617        6.8701481942        3.2053388067
  O        24.8225532995        8.1406788285        3.2350263152
  O        25.3423818829        6.0627877977        2.2098082122
  C        24.4919319214        4.5580039706        3.8961211489
  H        24.5555393610        4.6109718314        2.7892116609
  H        24.9437458356        3.6730213051        4.2938737563
  C        22.9457410248        4.6539528611        4.2833982829
  H        22.7024211156        5.7218137184        4.0886856339
  C        22.8602851024        4.3900748397        5.8878164766
  O        21.9748843894        4.8115804240        6.6948646110
  O        23.7510391302        3.6124134824        6.3119683971
  C        21.9213464408        3.7033121556        3.3631592886
  H        22.3928217557        3.4449343397        2.3540719874
  H        21.8166812411        2.7809441091        4.0012432939
  C        20.5769057996        4.5814295817        3.2195349134
  H        20.4418593452        4.6737594423        4.2844743654
  C        20.8972779473        5.8701179920        2.3880184149
  O        21.4482243444        5.8089231695        1.2595396581
  O        20.2600797270        6.9923827635        2.6531684742
  C        19.0674104711        4.6705323143        2.7118100749
  H        19.0400233293        4.7748018947        1.6421359356
  H        18.7822283277        5.6934652419        3.2203240307
  C        18.3263024299        3.4479391533        3.2518126652
  H        18.9381177974        2.6541204674        2.8893866109
  C        18.4362469576        3.6407354126        4.8027861255
  O        18.2341916564        4.7241447200        5.3468221142
  O        18.6128384630        2.7155757109        5.7211909360
  C        16.7987966913        3.0405402299        3.1903941094
  H        16.5372031399        2.6398863795        2.2351551122
  H        16.5510564068        2.6548768884        4.1767213645
  C        16.0522469194        4.5271320449        3.1194661877
  H        16.6688895773        5.4103278777        3.3782106790
  C        15.8655763358        4.7130761892        1.5432898472
  O        16.4102831376        5.7940908304        1.1546071799
  O        15.4633889140        3.8720265819        0.6712307646
  C        14.8689507093        4.5669364697        4.0363579652
  H        15.3415155807        4.4577783247        5.0560319587
  H        14.5940493133        5.7150364490        4.1609883445
  C        14.4086565091        1.5946067530        3.6406894934
  O        14.5020946005        1.6215835366        2.4523226915
  O        14.4310498137        1.5316412476        4.7703475242
  C        13.8664313999        3.6645481877        3.5783781999
  H        13.9093347924        3.5192713741        2.5306942093
  C        12.4128337552        3.5508714744        3.9345929416
  H        12.1662736125        2.6204309785        3.3496237243
  H        11.8880220113        3.1741723447        4.8124541686
  C        11.6424976989        4.6504013384        3.3948807281
  H        11.7319735119        4.6830739222        2.2798745872
  C        11.9706999217        5.8995703059        4.0209934211
  O        12.5397557221        5.7876109868        5.2082943367
  O        11.6112720242        6.9699118961        3.4989239729
  C        10.1146481214        4.6387964883        3.6157790799
  H         9.7165497490        4.6038035614        4.6378645174
  H         9.8234533702        5.6836046713        3.2644689812
  C         9.4649926927        3.6966052845        2.6220427799
  H         9.8623243360        2.6708332200        2.9063831991
  C         9.9275379904        3.7403778054        1.1288825295
  O         9.6702066078        2.7478604978        0.3658043165
  O        10.6168155885        4.7205518562        0.7728339154
  C         7.8912576105        3.6050469146        2.6429139536
  H         7.3974308434        4.3316674861        1.8992667836
  H         7.6167546997        2.5903745467        2.3919559924
  C         7.2362183047        3.9288063687        4.0559543634
  H         7.8777613993        3.3664582691        4.8798383710
  C         7.3235160026        5.4950437735        4.1761117119
  O         6.9627544497        5.8736553454        3.0540310919
  O         7.6985560410        5.8351769149        5.3496414326
  C         5.6931040838        3.7044311886        4.1690061100
  H         5.2747340219        4.0120683063        3.1932913607
  H         5.3568612052        4.3055112823        4.9997741989
  C         5.2295823815        2.2122190749        4.3635282984
  H         6.0264533744        1.5862154066        3.8170592218
  C         5.4510365757        1.6545236185        5.8684901953
  O         5.8740857550        2.7117834577        6.5994382117
  O         5.2550539460        0.4010563478        6.0209158343
  C         3.8644495050        1.6020884158        3.8095619225
  H         3.9036239797        1.5586275239        2.7535674603
  H         3.8782136427        0.4501334123        4.0588802119
  C         2.7468862793        2.7962277626        4.0578134493
  H         3.3196395165        3.6539995985        3.7419720262
  C         1.5452116519        2.8723594798        3.0868006875
  O         1.9292740727        3.3172265156        1.9916944517
  O         0.3475705709        2.7268391476        3.4807542531
  C         2.2590767731        2.7404181113        5.5576094130
  H         2.6368316668        1.7238527943        5.9304348699
  H         2.5329716958        3.5822043988        6.2850046190
  H         1.1515292457        2.7414835641        5.4201967329
 Cu        19.9148527859        4.0794351441        6.9749319658
 Pb        13.3736158329        4.0575953703        6.4027495456
  O        20.7677098972        7.0188288070       10.4265244744
  H        20.7715245500        6.0018855556       10.5457777300
  H        21.2021698200        7.0114413394       11.3210423053
  O        18.4426817454        4.6785194641        9.4072492232
  H        19.4055407790        4.6704751969        9.3049410543
  H        18.2523286545        5.6273867480        9.6663338576
  O        15.0256378919        1.4916622512        7.6643420986
  H        14.9697435633        1.5773942127        8.6675769801
  H        15.1573459667        0.4415338011        7.6162408755
  O        12.2670141386        5.8618247059        8.3947180199
  H        12.0354336481        5.8314891094        9.3129451922
  H        12.2557913498        6.8943246420        8.2253066937
  O        19.3491436958        5.9105956595        6.9954598836
  H        19.3582578147        5.5912195421        7.8996887981
  H        19.6492604821        6.8894542295        6.9483668401
  O        21.1766086605        2.6898810296        6.5833632880
  H        22.2456495541        2.7679128027        6.7708894092
  H        20.9753139946        1.6759641120        6.2556690582
  O        17.8656504330        0.3792133727        4.7323786834
  H        18.0056085801       -0.7125428310        4.5822200616
  H        17.8504934354        0.4298943525        5.7000176822
  O        14.7927345077        5.8283079650        7.5740963400
  H        15.6198302188        5.8070302372        6.9303245524
  H        14.5892505607        6.9012110473        7.4794072015
  O        10.9631708269        1.4918135158        5.4327768050
  H        11.0963465676        0.4137179290        5.4219227232
  H        10.1644595542        1.5795504969        4.8174699961
  O        24.1943993407        4.4938665827        9.1428219192
  H        23.9715219040        4.2837658117        8.1933284728
  H        24.1430267215        5.4663727133        9.2159056588
  O         9.3611068890        4.6535179411        7.0472280155
  H         9.0795475784        4.8135797932        7.8895476879
  H         8.7618905014        4.9306841236        6.2970785179
  O        11.6848741131        8.1344219739        6.7713802942
  H        12.2643045797        8.9944982158        6.8200829824
  H        11.8464146154        7.0687403696        6.5543007720
  O        16.5042192042        5.9387992976        5.8225664970
  H        17.5320217644        5.6771933731        5.5139765135
  H        16.4039707981        6.8963463780        5.5434639703
  O        12.7285222004       -0.7385055443        7.8189365023
  H        11.8324814202       -0.7710031058        8.1414458984
  H        13.2820805104       -0.8293348442        8.6465154950
  O        19.3652674306        2.6618243427        9.1212558994
  H        19.3951631451        1.6515018430        8.9538108712
  H        20.3494812609        2.7939101073        9.2556705572
  O        20.3395559981        8.1721432390        5.4648327052
  H        19.9728726864        8.1298534669        4.5076713206
  H        20.6952766314        9.1302099862        5.4535215662
  O        14.3861109969        7.0085486167        3.0949913764
  H        15.2477766907        6.9777531637        2.5225017736
  H        14.1732390764        7.9880500481        3.1580074086
  O        11.4101698626        1.5673142711        8.8600770438
  H        11.1004912588        1.5526379147        9.7857792473
  H        10.6285573360        1.5912723378        8.2176409279
  O        14.2693550571        2.6557096016       10.8582925074
  H        14.1852359073        1.6604237058       10.9327785652
  H        15.2098386793        2.8658791164       10.8984806318
  O        16.2321360357        3.6630833221        9.1332981423
  H        17.0784214459        3.9766444576        9.4893329199
  H        15.6653336334        4.5605057906        9.1518986124
  O        14.2504378269        5.7119889048       10.7113694656
  H        14.0253664189        4.7143284703       10.8795554351
  H        14.9048506207        5.8022220896       11.4984306465
  O        21.4759902495        4.1411689494        9.7570873654
  H        21.3287058053        4.2656428997        8.7736127385
  H        22.2084683076        4.7611847126        9.7954071800
     166
 i =      205, time =       61.500, E =     -1044.1411006080
  C        27.7829086170        5.7762953409        6.2859514194
  O        27.8335961432        6.9712490039        6.6823964415
  O        28.7081201082        5.0581903960        5.6790450586
  C        26.4572667874        4.9462140730        6.5459480560
  H        26.6581408091        4.0453313635        5.9750767871
  H        26.3657094011        4.7552306100        7.6283694518
  C        25.4001527704        5.8884399745        5.9228775540
  H        24.4184784859        5.8995206897        6.4228487091
  H        25.7141423201        6.9726703439        6.1485929806
  C        25.3242577842        5.7710073688        4.4195260271
  H        26.4142657686        5.3925110709        4.1927310133
  C        25.1043812346        6.8733619345        3.2014511695
  O        24.8260217247        8.1408788186        3.2321326762
  O        25.3411129277        6.0635001821        2.2138331512
  C        24.4936359416        4.5537358539        3.8961489760
  H        24.5555449626        4.6042974997        2.7887791687
  H        24.9463695020        3.6762314393        4.2988213458
  C        22.9457472647        4.6521926002        4.2813488637
  H        22.6940765936        5.7228242091        4.0922811565
  C        22.8613959877        4.3893744668        5.8883629282
  O        21.9744547456        4.8105752387        6.6956014901
  O        23.7558859411        3.6129541049        6.3123421141
  C        21.9235470198        3.7050143956        3.3624971281
  H        22.3886951220        3.4333469989        2.3577591470
  H        21.8219303352        2.7869317870        3.9973999034
  C        20.5772315327        4.5816771868        3.2187657515
  H        20.4412980052        4.6768443792        4.2832842519
  C        20.8961709946        5.8687164373        2.3867981298
  O        21.4502515572        5.8082855749        1.2604371678
  O        20.2593088176        6.9916934851        2.6533185900
  C        19.0700667661        4.6701370338        2.7109472571
  H        19.0389550903        4.7773976940        1.6353102256
  H        18.7833044975        5.7034701206        3.2246793442
  C        18.3209810163        3.4466462525        3.2512411979
  H        18.9311699882        2.6495507567        2.8927721660
  C        18.4341992286        3.6408242656        4.8043443052
  O        18.2334838981        4.7283972341        5.3458726786
  O        18.6142637378        2.7140995094        5.7196725442
  C        16.7962016440        3.0410012975        3.1895808195
  H        16.5365546205        2.6414117528        2.2382394922
  H        16.5510538263        2.6522380448        4.1686994545
  C        16.0486423257        4.5261427268        3.1175629888
  H        16.6664587874        5.4069121514        3.3762965861
  C        15.8660686950        4.7149985834        1.5432935865
  O        16.4107518199        5.7943583176        1.1488488419
  O        15.4646779851        3.8670729105        0.6727641505
  C        14.8702929478        4.5659962759        4.0372707023
  H        15.3467879204        4.4556644657        5.0561878048
  H        14.5961321946        5.7178892043        4.1633406209
  C        14.4109765349        1.5959547219        3.6360189674
  O        14.5049399452        1.6205197234        2.4504107549
  O        14.4302055549        1.5298618461        4.7675681021
  C        13.8652624507        3.6676304022        3.5762131692
  H        13.9030264298        3.5231683263        2.5235429604
  C        12.4143073353        3.5499102635        3.9344346413
  H        12.1760686385        2.6181958148        3.3519965724
  H        11.8883750344        3.1667396613        4.8154080364
  C        11.6412012725        4.6530359052        3.3948123482
  H        11.7285417031        4.6958224517        2.2718308005
  C        11.9732033296        5.8967644708        4.0198962541
  O        12.5424516934        5.7918800696        5.2062141045
  O        11.6119369893        6.9668231302        3.4983552791
  C        10.1148666483        4.6387654915        3.6161614354
  H         9.7209430208        4.6036880227        4.6362406761
  H         9.8251059742        5.6815262811        3.2626057935
  C         9.4637985881        3.6959156719        2.6198149275
  H         9.8581049843        2.6763975271        2.9075741792
  C         9.9260363909        3.7399621817        1.1272417584
  O         9.6693328673        2.7460966954        0.3625116663
  O        10.6194925436        4.7170772979        0.7720244248
  C         7.8885592480        3.6064483731        2.6425569796
  H         7.3889025940        4.3225862422        1.9004337572
  H         7.6273885986        2.5914618526        2.3936930474
  C         7.2370020805        3.9286720529        4.0524499616
  H         7.8723287435        3.3709435219        4.8818016069
  C         7.3248769695        5.4946729256        4.1757917765
  O         6.9626439175        5.8735780688        3.0560547247
  O         7.6977903048        5.8343302038        5.3480488965
  C         5.6916948189        3.7046339213        4.1688848466
  H         5.2681940112        4.0055327167        3.1922703239
  H         5.3584096633        4.3067087441        5.0067361871
  C         5.2288380355        2.2089957738        4.3609461171
  H         6.0330593561        1.5901950842        3.8166153266
  C         5.4519567833        1.6530461542        5.8682106720
  O         5.8735477734        2.7119609434        6.6019577494
  O         5.2585195298        0.4017365790        6.0205795767
  C         3.8614228573        1.6028984931        3.8098469722
  H         3.9048501994        1.5516828198        2.7464710269
  H         3.8802073119        0.4452575079        4.0654226893
  C         2.7476816612        2.7966720934        4.0558859808
  H         3.3108486994        3.6582561047        3.7454111837
  C         1.5485471500        2.8734191830        3.0877792406
  O         1.9278737026        3.3155718494        1.9880724648
  O         0.3456709594        2.7287511123        3.4773181571
  C         2.2599765278        2.7412563191        5.5563978288
  H         2.6357547281        1.7088569608        5.9288731487
  H         2.5470281968        3.5789833812        6.2781045210
  H         1.1490054539        2.7390619618        5.4123974870
 Cu        19.9152239495        4.0778024500        6.9740211772
 Pb        13.3741361479        4.0587160577        6.4028885361
  O        20.7683735073        7.0203916650       10.4269825699
  H        20.7684182270        6.0097637095       10.5368090702
  H        21.2015355948        7.0099546712       11.3167584103
  O        18.4377290914        4.6827978584        9.4132977708
  H        19.4058519193        4.6772120216        9.3211370925
  H        18.2495228312        5.6401629139        9.6703383963
  O        15.0262391411        1.4964383530        7.6631919516
  H        14.9662761120        1.5838534865        8.6707707928
  H        15.1617866422        0.4549992530        7.6134707245
  O        12.2688183320        5.8684752587        8.3973946399
  H        12.0341303038        5.8321060362        9.3157569426
  H        12.2549124440        6.8983758237        8.2339255070
  O        19.3453379447        5.9077243769        6.9948217170
  H        19.3437296554        5.5986787898        7.9006919019
  H        19.6372251666        6.8861918150        6.9475522053
  O        21.1769316415        2.6893064216        6.5790211173
  H        22.2418165930        2.7747325598        6.7651414411
  H        20.9803449988        1.6722945780        6.2618472418
  O        17.8618938152        0.3798043845        4.7286237934
  H        17.9957664180       -0.7073155464        4.5813354209
  H        17.8601210087        0.4376024844        5.6975392195
  O        14.7940604921        5.8280933031        7.5706207129
  H        15.6199490711        5.8112332165        6.9336686240
  H        14.5862295857        6.8987624970        7.4796649237
  O        10.9584394001        1.4943071708        5.4367601169
  H        11.0924635143        0.4259759296        5.4305295380
  H        10.1692590646        1.5895642932        4.8129921703
  O        24.1955055938        4.4916226131        9.1424147416
  H        23.9733171176        4.2867176921        8.1960218453
  H        24.1524015509        5.4651118703        9.2152995954
  O         9.3604617899        4.6564620278        7.0516165987
  H         9.0851373699        4.8253690795        7.8926341364
  H         8.7571003970        4.9250188018        6.2963380517
  O        11.6849726343        8.1337371901        6.7753430625
  H        12.2586771194        8.9931019950        6.8212718939
  H        11.8481024721        7.0666228564        6.5532156417
  O        16.5034133248        5.9372655794        5.8234571782
  H        17.5344679755        5.6858217220        5.5109868847
  H        16.4061595547        6.8896421968        5.5437686545
  O        12.7302141290       -0.7394580534        7.8217234427
  H        11.8380503665       -0.7667837366        8.1555854194
  H        13.2953093497       -0.8284780623        8.6437734878
  O        19.3664326368        2.6612018341        9.1195153738
  H        19.3879575404        1.6532120944        8.9556049259
  H        20.3531830218        2.7821150919        9.2580706163
  O        20.3370452101        8.1730991438        5.4650214629
  H        19.9756968689        8.1369992984        4.5031594807
  H        20.6846238806        9.1382757774        5.4580971335
  O        14.3897525179        7.0092330755        3.0927886148
  H        15.2464037666        6.9746313816        2.5204868163
  H        14.1665716049        7.9940399597        3.1470553846
  O        11.4072723635        1.5635956161        8.8594275517
  H        11.0929465250        1.5517767148        9.7821002928
  H        10.6227748445        1.5847732661        8.2099515516
  O        14.2700291517        2.6524136575       10.8634553426
  H        14.1948804803        1.6554733722       10.9462656151
  H        15.2054180478        2.8652599326       10.9012451228
  O        16.2317060483        3.6610287960        9.1315614403
  H        17.0706847328        3.9675457705        9.4981762648
  H        15.6737349307        4.5586743694        9.1616833859
  O        14.2499888406        5.7070008838       10.7145630370
  H        14.0341743717        4.7158769968       10.8865025138
  H        14.9071338308        5.8040114784       11.4948719883
  O        21.4762167595        4.1441136741        9.7591235008
  H        21.3253825943        4.2784855519        8.7723776394
  H        22.2200657511        4.7512022218        9.7971839079
     166
 i =      206, time =       61.800, E =     -1044.1490737746
  C        27.7859166380        5.7756386242        6.2835581726
  O        27.8306044365        6.9692281609        6.6805971486
  O        28.7126328984        5.0556062274        5.6816026519
  C        26.4589879343        4.9437388630        6.5463208643
  H        26.6637284989        4.0396587681        5.9656597856
  H        26.3701115631        4.7503408367        7.6189850938
  C        25.4022578289        5.8867380018        5.9263062116
  H        24.4214018361        5.8953467784        6.4259987260
  H        25.7156895142        6.9700615480        6.1526413254
  C        25.3229451219        5.7679598441        4.4217062773
  H        26.4084229535        5.3992535493        4.1965269795
  C        25.1069873787        6.8771497266        3.1974704530
  O        24.8300270512        8.1406434811        3.2289339619
  O        25.3403234008        6.0644768531        2.2175896025
  C        24.4956413211        4.5502368600        3.8965940351
  H        24.5547082423        4.5977882371        2.7886558886
  H        24.9459926714        3.6791915187        4.3035949517
  C        22.9450938811        4.6494722587        4.2787950926
  H        22.6858776762        5.7240662634        4.0943233134
  C        22.8623816332        4.3893406527        5.8891504714
  O        21.9742184572        4.8087805059        6.6964472934
  O        23.7613517384        3.6141455517        6.3124402331
  C        21.9258455128        3.7070908479        3.3621699570
  H        22.3850825856        3.4206002999        2.3605869201
  H        21.8242606418        2.7916423688        3.9954996008
  C        20.5779423950        4.5813319656        3.2175618990
  H        20.4399176178        4.6821175920        4.2825815677
  C        20.8960175042        5.8675635955        2.3852199926
  O        21.4519012478        5.8072032314        1.2623548182
  O        20.2586619232        6.9917733970        2.6534257625
  C        19.0729709055        4.6693063190        2.7098065245
  H        19.0378290094        4.7783464826        1.6299930219
  H        18.7840420914        5.7136996653        3.2276366488
  C        18.3165869405        3.4458185042        3.2504025953
  H        18.9223415420        2.6458543959        2.8971457002
  C        18.4322445675        3.6405077119        4.8060746647
  O        18.2327562429        4.7322368710        5.3448876424
  O        18.6159712446        2.7124976280        5.7183241474
  C        16.7936526629        3.0416501093        3.1885857482
  H        16.5359543530        2.6408872100        2.2415799264
  H        16.5525199843        2.6498377542        4.1619678846
  C        16.0456464646        4.5248898692        3.1156701652
  H        16.6647987869        5.4052022855        3.3739667075
  C        15.8670868438        4.7162444549        1.5432805386
  O        16.4117438618        5.7944147223        1.1423477807
  O        15.4657531595        3.8623086209        0.6745322547
  C        14.8712559884        4.5649553289        4.0385590051
  H        15.3513786441        4.4516797114        5.0551561079
  H        14.5983447374        5.7184948438        4.1648270382
  C        14.4130247105        1.5966245018        3.6305071759
  O        14.5073609369        1.6195155181        2.4489135580
  O        14.4302024239        1.5284494489        4.7649663801
  C        13.8636841525        3.6706557418        3.5736799546
  H        13.8966984450        3.5269084657        2.5169810964
  C        12.4153913748        3.5495058824        3.9341706058
  H        12.1837294260        2.6193250883        3.3548478511
  H        11.8913537086        3.1600173410        4.8209942152
  C        11.6393725382        4.6557144650        3.3949824407
  H        11.7230778930        4.7069425072        2.2661113848
  C        11.9763837438        5.8939765041        4.0184945738
  O        12.5454227765        5.7961430222        5.2040835587
  O        11.6124973977        6.9640893133        3.4976982926
  C        10.1146337293        4.6387363443        3.6158133561
  H         9.7241400955        4.6036591527        4.6339501468
  H         9.8264769473        5.6799962796        3.2635360614
  C         9.4623151768        3.6941874288        2.6178235068
  H         9.8523370684        2.6843350979        2.9104900547
  C         9.9252064090        3.7395708420        1.1256280966
  O         9.6686143563        2.7443220752        0.3589012068
  O        10.6226668078        4.7139525703        0.7712395748
  C         7.8860429984        3.6080959243        2.6425499895
  H         7.3791955654        4.3148523969        1.9036371146
  H         7.6414729324        2.5923960115        2.3974982911
  C         7.2373531278        3.9289797560        4.0486881677
  H         7.8673592159        3.3755191228        4.8806722799
  C         7.3260286546        5.4946046676        4.1758594862
  O         6.9626256011        5.8732211568        3.0578847903
  O         7.6971674013        5.8337630496        5.3463814641
  C         5.6908015166        3.7044984224        4.1695129007
  H         5.2625324752        4.0005163503        3.1898613738
  H         5.3610604578        4.3059068764        5.0112631253
  C         5.2270155092        2.2054857534        4.3583918624
  H         6.0404678087        1.5942501579        3.8149582753
  C         5.4528919362        1.6510680588        5.8680921089
  O         5.8731504527        2.7124296197        6.6049088647
  O         5.2620062243        0.4021801204        6.0207267933
  C         3.8582614072        1.6039520359        3.8101006180
  H         3.9060852289        1.5461004412        2.7402616984
  H         3.8828990113        0.4422267264        4.0695611061
  C         2.7485999569        2.7967654710        4.0542431269
  H         3.3030355367        3.6648381524        3.7514248434
  C         1.5512702530        2.8743437648        3.0892011945
  O         1.9265612527        3.3145555208        1.9839339663
  O         0.3436535457        2.7309119901        3.4742579487
  C         2.2605064502        2.7435344573        5.5538364334
  H         2.6320950765        1.6931809398        5.9250748223
  H         2.5592680533        3.5762735777        6.2695011738
  H         1.1463996417        2.7376856623        5.4075125878
 Cu        19.9153333662        4.0761627107        6.9733906540
 Pb        13.3747586857        4.0599623268        6.4030706081
  O        20.7689345480        7.0213512685       10.4280488583
  H        20.7629830003        6.0166651825       10.5272911829
  H        21.2011753997        7.0107567635       11.3144734134
  O        18.4328956549        4.6872710009        9.4196176988
  H        19.4083565702        4.6841549707        9.3399816123
  H        18.2477589182        5.6511925240        9.6758236995
  O        15.0260567706        1.5013945567        7.6619266310
  H        14.9627839532        1.5911522246        8.6717012758
  H        15.1659082710        0.4687791807        7.6117131000
  O        12.2705879598        5.8746469625        8.4001234177
  H        12.0290718218        5.8310987972        9.3170831934
  H        12.2545244420        6.9019258354        8.2426884746
  O        19.3410409780        5.9061719175        6.9945844645
  H        19.3287973705        5.6062524225        7.9025504816
  H        19.6283051878        6.8838156863        6.9471321678
  O        21.1772166706        2.6886730344        6.5745502202
  H        22.2377285595        2.7811427347        6.7592254836
  H        20.9842237991        1.6715515981        6.2678283380
  O        17.8579503212        0.3806361488        4.7245630034
  H        17.9870714690       -0.7008049936        4.5834874435
  H        17.8703846497        0.4434502834        5.6946984785
  O        14.7959331922        5.8283096067        7.5672858743
  H        15.6196230317        5.8171783390        6.9335271160
  H        14.5835467380        6.8960801974        7.4803866345
  O        10.9537082228        1.4970311674        5.4402038712
  H        11.0879561579        0.4413035588        5.4381197222
  H        10.1709920094        1.5972644809        4.8104422961
  O        24.1962239640        4.4899738544        9.1421420906
  H        23.9771796687        4.2901591322        8.1981803889
  H        24.1629316961        5.4650976635        9.2145997461
  O         9.3605134006        4.6586867506        7.0559644704
  H         9.0946288032        4.8380443123        7.8966470923
  H         8.7528472827        4.9182476280        6.2972063066
  O        11.6853282630        8.1331256226        6.7786708093
  H        12.2541866349        8.9921312106        6.8221089256
  H        11.8501269895        7.0681781641        6.5544988280
  O        16.5029803009        5.9352378698        5.8248601787
  H        17.5322006586        5.6932995306        5.5067470508
  H        16.4058002438        6.8857368851        5.5453278529
  O        12.7321842341       -0.7407951460        7.8242826193
  H        11.8413779096       -0.7620749175        8.1670099684
  H        13.3102777552       -0.8272530468        8.6434980114
  O        19.3675262539        2.6595846685        9.1173607212
  H        19.3794026848        1.6559735431        8.9557567747
  H        20.3565072397        2.7709961140        9.2582048508
  O        20.3348358183        8.1736639731        5.4655025918
  H        19.9784950367        8.1447104268        4.4976783746
  H        20.6748389949        9.1432727400        5.4632555424
  O        14.3931480386        7.0102252351        3.0912926480
  H        15.2450461412        6.9706227902        2.5179264617
  H        14.1593842101        7.9982017097        3.1363234597
  O        11.4042307276        1.5595963959        8.8583026685
  H        11.0856727610        1.5487399718        9.7762849485
  H        10.6174583903        1.5803404015        8.2019953038
  O        14.2710019470        2.6493862687       10.8691738343
  H        14.2046369678        1.6500142701       10.9589825763
  H        15.2033118527        2.8622194868       10.9048228966
  O        16.2302756846        3.6587955495        9.1297667689
  H        17.0640577368        3.9593290835        9.5063769660
  H        15.6805028309        4.5551235386        9.1701749408
  O        14.2498254063        5.7017508807       10.7180042537
  H        14.0463299219        4.7167629950       10.8948096076
  H        14.9085027867        5.8065665353       11.4901584794
  O        21.4759250266        4.1463566450        9.7619763779
  H        21.3219367109        4.2896487534        8.7695482006
  H        22.2324371411        4.7416856513        9.7995932297
     166
 i =      207, time =       62.100, E =     -1044.1567881728
  C        27.7885884396        5.7752286844        6.2816852235
  O        27.8278862051        6.9669653656        6.6789445186
  O        28.7175844032        5.0530693004        5.6846087710
  C        26.4605688352        4.9413684870        6.5468510496
  H        26.6696930266        4.0340737198        5.9567044351
  H        26.3779846434        4.7437540243        7.6090133381
  C        25.4042557651        5.8856440903        5.9298693219
  H        24.4275449640        5.8907757592        6.4279911788
  H        25.7172726273        6.9691907688        6.1546616677
  C        25.3219144560        5.7646382741        4.4232278063
  H        26.3997243849        5.4071453748        4.2004817868
  C        25.1092840388        6.8812246928        3.1933312844
  O        24.8341754625        8.1406020822        3.2251953699
  O        25.3391747112        6.0651809632        2.2209942924
  C        24.4976648415        4.5471869450        3.8968012292
  H        24.5537911660        4.5905405818        2.7905297724
  H        24.9447004404        3.6802875955        4.3060043666
  C        22.9442925025        4.6462397213        4.2760281981
  H        22.6777941437        5.7277557594        4.0981101187
  C        22.8634864677        4.3889233437        5.8898773498
  O        21.9739461498        4.8071564048        6.6971753972
  O        23.7666742049        3.6152467189        6.3124302543
  C        21.9287090886        3.7087159627        3.3617469326
  H        22.3803744026        3.4082149152        2.3677796955
  H        21.8272866350        2.7957547625        3.9945891554
  C        20.5782811719        4.5810318698        3.2161682053
  H        20.4376296001        4.6875981240        4.2811820580
  C        20.8962215900        5.8655396314        2.3834738299
  O        21.4538377202        5.8060834456        1.2641606083
  O        20.2577639663        6.9915962969        2.6533417006
  C        19.0750123523        4.6691333889        2.7087000070
  H        19.0378656898        4.7775073091        1.6241652350
  H        18.7836111631        5.7198746051        3.2299254862
  C        18.3122479501        3.4458766655        3.2499878173
  H        18.9143948112        2.6457294958        2.9002639776
  C        18.4302946025        3.6402371429        4.8077444509
  O        18.2323030652        4.7354665713        5.3430246015
  O        18.6179575639        2.7115641063        5.7166072136
  C        16.7914131934        3.0427509642        3.1872030129
  H        16.5323237528        2.6401994071        2.2454563691
  H        16.5543859619        2.6453703908        4.1550886979
  C        16.0426456805        4.5245106343        3.1139262580
  H        16.6639294707        5.4040647382        3.3707195022
  C        15.8683440271        4.7173539374        1.5437670296
  O        16.4129707395        5.7943297533        1.1363781428
  O        15.4660992198        3.8577636981        0.6765818866
  C        14.8725718921        4.5651505429        4.0401550351
  H        15.3560669866        4.4479896614        5.0514334898
  H        14.5991648152        5.7178335766        4.1683288607
  C        14.4152113721        1.5976169682        3.6245735614
  O        14.5096590737        1.6183760784        2.4474203693
  O        14.4299407202        1.5268397827        4.7628050843
  C        13.8619908156        3.6741137880        3.5711599654
  H        13.8903808706        3.5288769045        2.5089101726
  C        12.4166328304        3.5488512694        3.9342573491
  H        12.1894519084        2.6250029750        3.3603012109
  H        11.8957106522        3.1539952592        4.8301289988
  C        11.6376432463        4.6582713471        3.3955474979
  H        11.7184954595        4.7175897890        2.2593466257
  C        11.9795598543        5.8921220356        4.0172262322
  O        12.5485514948        5.8000269456        5.2021813277
  O        11.6125970376        6.9617397473        3.4973401946
  C        10.1140203804        4.6398153745        3.6149218891
  H         9.7260340470        4.6038376361        4.6336714537
  H         9.8296443538        5.6778073909        3.2651996915
  C         9.4609256549        3.6929243798        2.6156156448
  H         9.8452475197        2.6927276349        2.9121328933
  C         9.9244682361        3.7387956925        1.1233703748
  O         9.6674736042        2.7423040283        0.3552333973
  O        10.6253253354        4.7105248739        0.7702248308
  C         7.8838615912        3.6092900366        2.6424149812
  H         7.3692786126        4.3063947751        1.9101440730
  H         7.6554914705        2.5915620926        2.4021440983
  C         7.2375585804        3.9290055588        4.0452209387
  H         7.8627362607        3.3810928508        4.8782253778
  C         7.3264464204        5.4947607207        4.1760446898
  O         6.9626074665        5.8736728943        3.0601055074
  O         7.6967916436        5.8331280587        5.3449670621
  C         5.6907643437        3.7039484819        4.1696975268
  H         5.2623556075        3.9952970650        3.1898440214
  H         5.3651686711        4.3037805962        5.0162082214
  C         5.2255433006        2.2021115216        4.3557705368
  H         6.0482196180        1.5990149883        3.8149196221
  C         5.4539288757        1.6500742322        5.8671283546
  O         5.8727145732        2.7120168507        6.6072780018
  O         5.2648690898        0.4022297063        6.0211740497
  C         3.8548256425        1.6046365712        3.8101178196
  H         3.9068214320        1.5419412013        2.7331240624
  H         3.8853901480        0.4415135908        4.0750900418
  C         2.7491968259        2.7963797371        4.0520944282
  H         3.2968277650        3.6711269406        3.7564092886
  C         1.5544090985        2.8753783798        3.0907649433
  O         1.9252329462        3.3137467334        1.9798751569
  O         0.3415179290        2.7330626969        3.4706281746
  C         2.2605097848        2.7460801367        5.5506464461
  H         2.6263698066        1.6760530726        5.9230534056
  H         2.5710459358        3.5731641647        6.2607608306
  H         1.1425047158        2.7340030897        5.4022114936
 Cu        19.9157962592        4.0743112112        6.9723197085
 Pb        13.3752654391        4.0612466412        6.4032641885
  O        20.7695965542        7.0220666489       10.4287343949
  H        20.7578520022        6.0254340558       10.5174829662
  H        21.2004752075        7.0094677559       11.3133278388
  O        18.4287622256        4.6913155067        9.4263463850
  H        19.4123910429        4.6903050512        9.3580310219
  H        18.2468083355        5.6625475715        9.6819084913
  O        15.0261946032        1.5066407178        7.6608980174
  H        14.9590910952        1.5977260294        8.6726087903
  H        15.1702086082        0.4836067015        7.6080213437
  O        12.2724708325        5.8800819679        8.4025990828
  H        12.0220044065        5.8314534600        9.3197840423
  H        12.2542233077        6.9038988254        8.2518314875
  O        19.3373052876        5.9042662002        6.9940476050
  H        19.3114719073        5.6163692975        7.9059949659
  H        19.6210677072        6.8837802442        6.9481436274
  O        21.1777940160        2.6882915193        6.5701504860
  H        22.2346898602        2.7879227871        6.7548825740
  H        20.9895707658        1.6711972412        6.2737620475
  O        17.8540960069        0.3810344565        4.7201151349
  H        17.9791406083       -0.6929160407        4.5849660596
  H        17.8807902503        0.4471407775        5.6925199613
  O        14.7974180691        5.8291239807        7.5644930268
  H        15.6220658442        5.8202863095        6.9340728976
  H        14.5805148870        6.8958780246        7.4804340065
  O        10.9491574251        1.5004066249        5.4441111007
  H        11.0838786446        0.4542824242        5.4453469357
  H        10.1738155792        1.6041913218        4.8102140710
  O        24.1971158512        4.4886725657        9.1412567471
  H        23.9815346750        4.2927636560        8.1989443508
  H        24.1741781666        5.4663833075        9.2113153924
  O         9.3608089172        4.6608322441        7.0605670713
  H         9.1030059110        4.8534500947        7.9037831391
  H         8.7487686287        4.9123985753        6.2978150076
  O        11.6852441833        8.1327297964        6.7818498041
  H        12.2486543495        8.9906364656        6.8250058796
  H        11.8560816333        7.0709351712        6.5558797790
  O        16.5024033186        5.9330257514        5.8262498081
  H        17.5289495514        5.7017474514        5.5041669206
  H        16.4038402185        6.8839268710        5.5430958972
  O        12.7341221525       -0.7417992737        7.8264206958
  H        11.8442289657       -0.7601531302        8.1806904155
  H        13.3238477091       -0.8242387130        8.6453308697
  O        19.3685333698        2.6579007504        9.1147393271
  H        19.3705752364        1.6569319171        8.9570908155
  H        20.3599946355        2.7601884987        9.2596215315
  O        20.3323781310        8.1739680404        5.4656448780
  H        19.9809015320        8.1497091919        4.4933186156
  H        20.6666250365        9.1460166479        5.4694043710
  O        14.3963493840        7.0111082875        3.0898027648
  H        15.2428558085        6.9690642927        2.5171430890
  H        14.1500607036        8.0041574203        3.1265363847
  O        11.4003504144        1.5558991113        8.8571032553
  H        11.0753355010        1.5459847860        9.7720520777
  H        10.6175024120        1.5752810809        8.1957042632
  O        14.2709436608        2.6467771814       10.8742254422
  H        14.2141791477        1.6427055519       10.9721299699
  H        15.2010609608        2.8596041922       10.9065943671
  O        16.2284977130        3.6562422198        9.1279298709
  H        17.0573348479        3.9493580176        9.5131120595
  H        15.6851735586        4.5526460950        9.1780526789
  O        14.2499623655        5.6968597987       10.7215173821
  H        14.0601147536        4.7168329993       10.9040610265
  H        14.9072934120        5.8090024262       11.4852716590
  O        21.4756062446        4.1487258741        9.7641326526
  H        21.3166400509        4.3003499840        8.7681808334
  H        22.2450695687        4.7333972218        9.8034532602
     166
 i =      208, time =       62.400, E =     -1044.1640443684
  C        27.7918122960        5.7739972885        6.2797187561
  O        27.8256592233        6.9651614550        6.6773748256
  O        28.7225463540        5.0503921482        5.6872771229
  C        26.4619789980        4.9383789547        6.5469560794
  H        26.6774030664        4.0285699021        5.9504593759
  H        26.3850493293        4.7368379481        7.5990336448
  C        25.4061259085        5.8846220347        5.9336085491
  H        24.4346913040        5.8881768002        6.4284057356
  H        25.7190808721        6.9667135073        6.1557738700
  C        25.3212644314        5.7616924674        4.4247076844
  H        26.3873588502        5.4155916778        4.2034116930
  C        25.1117855353        6.8853559999        3.1900768963
  O        24.8385972284        8.1406702931        3.2221801399
  O        25.3373050968        6.0650766185        2.2240125524
  C        24.4996368483        4.5443074841        3.8972646429
  H        24.5555774658        4.5878229596        2.7904945636
  H        24.9434366974        3.6798018697        4.3105014050
  C        22.9432683433        4.6429898394        4.2734248685
  H        22.6696843306        5.7350414195        4.0970940940
  C        22.8652739559        4.3881263615        5.8906998798
  O        21.9740914891        4.8058255361        6.6974021079
  O        23.7725026798        3.6164688036        6.3126499972
  C        21.9310708476        3.7104704444        3.3615206319
  H        22.3754849513        3.3968727252        2.3752379581
  H        21.8296429455        2.8004811622        3.9929787738
  C        20.5790250990        4.5806738704        3.2146860133
  H        20.4345424058        4.6925505970        4.2821030809
  C        20.8963731877        5.8637345542        2.3811995260
  O        21.4553517378        5.8054777276        1.2655518273
  O        20.2566311299        6.9920206898        2.6531766412
  C        19.0762702532        4.6691187160        2.7073631195
  H        19.0389805770        4.7782279058        1.6215105413
  H        18.7829939099        5.7248920826        3.2290960239
  C        18.3082102772        3.4468193858        3.2498317686
  H        18.9067273121        2.6459429226        2.9053332457
  C        18.4280277715        3.6398174274        4.8097596374
  O        18.2308885361        4.7386887400        5.3414585677
  O        18.6197735316        2.7108015699        5.7149832014
  C        16.7894608775        3.0432467324        3.1862455131
  H        16.5306066175        2.6403871150        2.2485436704
  H        16.5553816735        2.6422534044        4.1478314088
  C        16.0401193635        4.5239693981        3.1119656026
  H        16.6601814007        5.4037191259        3.3684755267
  C        15.8694645063        4.7187420357        1.5442071976
  O        16.4145382807        5.7938969277        1.1302004686
  O        15.4662847662        3.8543738342        0.6787445199
  C        14.8739816276        4.5657656747        4.0413688907
  H        15.3609180881        4.4428586652        5.0474774828
  H        14.6001966672        5.7165047569        4.1705683624
  C        14.4172774245        1.5987277482        3.6187043171
  O        14.5124448878        1.6168231516        2.4451482495
  O        14.4289073858        1.5253062321        4.7607729427
  C        13.8601811757        3.6775338121        3.5696099176
  H        13.8836170382        3.5309068425        2.5005070046
  C        12.4176658068        3.5485333798        3.9342254450
  H        12.1948418396        2.6315241666        3.3636625565
  H        11.8983109761        3.1509381817        4.8374558971
  C        11.6352924297        4.6618195500        3.3961649841
  H        11.7155270658        4.7292034064        2.2513501205
  C        11.9826768641        5.8902282879        4.0156094068
  O        12.5515450051        5.8036778605        5.2001143143
  O        11.6126996001        6.9594707782        3.4970667220
  C        10.1128179101        4.6407987796        3.6138172198
  H         9.7269963867        4.6049371599        4.6313285876
  H         9.8312585900        5.6757939184        3.2665924114
  C         9.4584279687        3.6916186415        2.6130636283
  H         9.8381939213        2.7014066846        2.9141380593
  C         9.9237114172        3.7376593808        1.1214866495
  O         9.6665840745        2.7397837608        0.3518045621
  O        10.6281980214        4.7072680566        0.7694121238
  C         7.8814016760        3.6096827721        2.6424151391
  H         7.3618038008        4.2977903946        1.9179997859
  H         7.6720791756        2.5899295438        2.4074321643
  C         7.2384507798        3.9297950385        4.0418750812
  H         7.8599951788        3.3888349193        4.8742845536
  C         7.3264764963        5.4944646128        4.1768102855
  O         6.9633968682        5.8741847137        3.0625766048
  O         7.6971605750        5.8328562068        5.3437318368
  C         5.6908308099        3.7038818004        4.1699702916
  H         5.2616296479        3.9933720287        3.1891279715
  H         5.3668598612        4.3032369080        5.0225913737
  C         5.2246395746        2.1985653034        4.3536058032
  H         6.0546930125        1.6057349207        3.8138546269
  C         5.4554406863        1.6496182896        5.8661403970
  O         5.8714148767        2.7120162114        6.6099428085
  O         5.2676398331        0.4022749423        6.0214801582
  C         3.8515183172        1.6054284691        3.8099240996
  H         3.9068941280        1.5372414719        2.7260448914
  H         3.8860138230        0.4445252469        4.0813714506
  C         2.7498795962        2.7955862942        4.0492675389
  H         3.2921644648        3.6788826283        3.7624109775
  C         1.5573263016        2.8756555354        3.0921993548
  O         1.9237440408        3.3136872468        1.9761214961
  O         0.3392900743        2.7349166186        3.4665387468
  C         2.2602224968        2.7488515588        5.5477667130
  H         2.6232747628        1.6590599793        5.9175207539
  H         2.5856949628        3.5691693964        6.2527300929
  H         1.1378650768        2.7286413700        5.3970604114
 Cu        19.9160067111        4.0725308033        6.9713453527
 Pb        13.3758044874        4.0623205428        6.4034115245
  O        20.7699137297        7.0228281428       10.4288890101
  H        20.7499961002        6.0346060054       10.5042079707
  H        21.1993824008        7.0075994810       11.3141468477
  O        18.4249174548        4.6952380415        9.4322301573
  H        19.4141380992        4.6951854160        9.3749289778
  H        18.2461691929        5.6733247549        9.6868417972
  O        15.0259144815        1.5116333030        7.6598435931
  H        14.9571121050        1.6039786810        8.6731024947
  H        15.1763069766        0.4951022386        7.6078393144
  O        12.2744129799        5.8857048777        8.4046633941
  H        12.0150959272        5.8301743756        9.3232867637
  H        12.2538958768        6.9052207272        8.2572699039
  O        19.3340667741        5.9022020597        6.9945082635
  H        19.2951368856        5.6292745477        7.9095897851
  H        19.6131625559        6.8841829694        6.9507414537
  O        21.1778882035        2.6878053305        6.5663498183
  H        22.2284876882        2.7923306500        6.7518676048
  H        20.9947852141        1.6733912447        6.2839262254
  O        17.8503456595        0.3812722680        4.7159949215
  H        17.9698042844       -0.6866034490        4.5860765599
  H        17.8925056219        0.4494135470        5.6911156187
  O        14.7981557478        5.8294130639        7.5622026934
  H        15.6239587957        5.8210726128        6.9340191275
  H        14.5782107897        6.8924103333        7.4795596216
  O        10.9447700986        1.5040006418        5.4476687139
  H        11.0799792033        0.4694614314        5.4543045811
  H        10.1766040944        1.6102689751        4.8094032149
  O        24.1982304388        4.4873497762        9.1408378664
  H        23.9844083338        4.2956099528        8.1961277610
  H        24.1867853952        5.4676355818        9.2079841650
  O         9.3611693644        4.6629126833        7.0640219543
  H         9.1093025353        4.8691646013        7.9142381681
  H         8.7449013071        4.9048000904        6.2976852618
  O        11.6842827126        8.1318253676        6.7849498873
  H        12.2430484854        8.9869558208        6.8273000125
  H        11.8614057535        7.0742060859        6.5565714235
  O        16.5019098482        5.9309506859        5.8277861829
  H        17.5240269545        5.7104338541        5.5037505985
  H        16.4006088398        6.8863196864        5.5385355379
  O        12.7365805006       -0.7430265769        7.8283418084
  H        11.8450488065       -0.7562772700        8.1942060813
  H        13.3374117472       -0.8214202429        8.6484672498
  O        19.3698851374        2.6561913753        9.1127434085
  H        19.3632440119        1.6578301874        8.9610435765
  H        20.3620767059        2.7502494695        9.2610525693
  O        20.3303245502        8.1737147277        5.4657023752
  H        19.9856342711        8.1505532350        4.4912345013
  H        20.6593633578        9.1466909504        5.4732441433
  O        14.4001889893        7.0120769540        3.0883242643
  H        15.2386168125        6.9680962393        2.5158540566
  H        14.1423605654        8.0103447066        3.1153703016
  O        11.3964984822        1.5519974230        8.8556603250
  H        11.0635381758        1.5461101872        9.7656624196
  H        10.6180577390        1.5692498475        8.1925424284
  O        14.2710066333        2.6445831555       10.8797508441
  H        14.2241022486        1.6361136791       10.9856854774
  H        15.1978672482        2.8568216810       10.9058261577
  O        16.2265216049        3.6538488309        9.1265625109
  H        17.0498144657        3.9410905307        9.5168290534
  H        15.6916479387        4.5493198773        9.1844819308
  O        14.2501666630        5.6922001674       10.7253287393
  H        14.0716665106        4.7178850367       10.9132715817
  H        14.9067117120        5.8113911175       11.4771380903
  O        21.4757344430        4.1514971781        9.7662096118
  H        21.3120280514        4.3094871105        8.7707626086
  H        22.2576689067        4.7259816880        9.8097895806
     166
 i =      209, time =       62.700, E =     -1044.1702381008
  C        27.7954298924        5.7723900604        6.2775428797
  O        27.8233962030        6.9637737299        6.6753775692
  O        28.7271009523        5.0483427285        5.6902891374
  C        26.4630484014        4.9355456895        6.5467981630
  H        26.6872146648        4.0231011456        5.9435368525
  H        26.3935475236        4.7288945221        7.5883119864
  C        25.4081156167        5.8834911420        5.9370941297
  H        24.4417686710        5.8850583488        6.4315125485
  H        25.7182524324        6.9625693133        6.1563422199
  C        25.3204594334        5.7588984397        4.4260658978
  H        26.3790213797        5.4247549982        4.2063353677
  C        25.1138420533        6.8901022149        3.1865645103
  O        24.8427536309        8.1408128868        3.2195891045
  O        25.3354310803        6.0644811686        2.2271269520
  C        24.5013486459        4.5416944910        3.8979992818
  H        24.5565745532        4.5864678140        2.7908000352
  H        24.9431981158        3.6796800506        4.3141889814
  C        22.9425385287        4.6404081660        4.2710039174
  H        22.6624233504        5.7389451665        4.0956935013
  C        22.8673309849        4.3866137700        5.8915389533
  O        21.9749007029        4.8050850064        6.6975496192
  O        23.7779645861        3.6177585940        6.3126854294
  C        21.9336350646        3.7128575622        3.3609527202
  H        22.3707678196        3.3883635174        2.3821472313
  H        21.8322257607        2.8009068636        3.9893562613
  C        20.5794313492        4.5805599651        3.2134302993
  H        20.4316493077        4.6985881496        4.2850142266
  C        20.8961770563        5.8612216338        2.3799839928
  O        21.4573274153        5.8044418795        1.2667035349
  O        20.2554370459        6.9921069125        2.6526812914
  C        19.0774745035        4.6694343298        2.7066380021
  H        19.0412174578        4.7784159999        1.6194866313
  H        18.7826215631        5.7280407923        3.2272864605
  C        18.3045356049        3.4470136805        3.2504203090
  H        18.8987599481        2.6463281732        2.9093971591
  C        18.4257370991        3.6390294954        4.8121366617
  O        18.2300255335        4.7414317658        5.3402165522
  O        18.6214499597        2.7109677766        5.7134550966
  C        16.7877128184        3.0435026670        3.1850489528
  H        16.5278106166        2.6393316662        2.2528200804
  H        16.5566749652        2.6391139953        4.1399197758
  C        16.0372680145        4.5234904078        3.1096528466
  H        16.6563453193        5.4047816700        3.3666364697
  C        15.8708320614        4.7199817953        1.5444724302
  O        16.4158964559        5.7937940935        1.1236165111
  O        15.4666147311        3.8507498464        0.6805108332
  C        14.8743350638        4.5668317054        4.0425300154
  H        15.3642336812        4.4386805708        5.0439918505
  H        14.5985289038        5.7109773784        4.1755552152
  C        14.4193889978        1.6005655968        3.6132317805
  O        14.5150045547        1.6154763750        2.4423188018
  O        14.4287151589        1.5236876446        4.7585656056
  C        13.8584168328        3.6803411669        3.5678014604
  H        13.8751021135        3.5314698568        2.4929482025
  C        12.4184901797        3.5480905176        3.9344490703
  H        12.2017240996        2.6371165514        3.3675638505
  H        11.9024916411        3.1453777554        4.8437577484
  C        11.6319247291        4.6649536259        3.3959787567
  H        11.7124735454        4.7409484453        2.2455714883
  C        11.9856988356        5.8884816370        4.0138811842
  O        12.5547975679        5.8069569226        5.1987490859
  O        11.6125154996        6.9574324230        3.4970928577
  C        10.1122360457        4.6421294535        3.6125438195
  H         9.7280420631        4.6069685203        4.6281262891
  H         9.8331026605        5.6736305294        3.2683920131
  C         9.4562047029        3.6907674041        2.6105137209
  H         9.8325271946        2.7130508042        2.9147675548
  C         9.9226799510        3.7360470065        1.1193745279
  O         9.6657462241        2.7377108965        0.3488923536
  O        10.6311746651        4.7042487811        0.7688893116
  C         7.8793870859        3.6099094721        2.6426346526
  H         7.3550537460        4.2886404823        1.9250145801
  H         7.6879401980        2.5899676989        2.4129034312
  C         7.2389419532        3.9306785882        4.0387860425
  H         7.8552262418        3.3989580969        4.8692662091
  C         7.3265280671        5.4937254186        4.1777507512
  O         6.9642777748        5.8744326134        3.0650008018
  O         7.6971060698        5.8324097182        5.3422020262
  C         5.6912741026        3.7034406668        4.1702946740
  H         5.2610917604        3.9927009619        3.1907759499
  H         5.3665320111        4.3032639650        5.0280827682
  C         5.2237427346        2.1946960499        4.3512318373
  H         6.0626924036        1.6122024696        3.8136137684
  C         5.4570341564        1.6479811889        5.8647691663
  O         5.8698259094        2.7111700771        6.6128690790
  O         5.2706145784        0.4026766792        6.0214614217
  C         3.8481693223        1.6058891988        3.8101214458
  H         3.9081840558        1.5350992131        2.7191072190
  H         3.8846644198        0.4481204301        4.0872009407
  C         2.7497540302        2.7942736628        4.0464977922
  H         3.2886854196        3.6854985848        3.7695238400
  C         1.5590125735        2.8759112967        3.0936996615
  O         1.9221426695        3.3130665539        1.9735708807
  O         0.3371369805        2.7371701813        3.4626352679
  C         2.2592576322        2.7510990760        5.5448740500
  H         2.6180597058        1.6435751151        5.9111395432
  H         2.6002585455        3.5655113178        6.2432025462
  H         1.1357448003        2.7237447495        5.3912011908
 Cu        19.9161697688        4.0706761518        6.9702843339
 Pb        13.3763021354        4.0634138747        6.4037278854
  O        20.7694312694        7.0233806993       10.4288348515
  H        20.7414149488        6.0448419479       10.4886010452
  H        21.1999903115        7.0053805069       11.3160592934
  O        18.4206973040        4.6995690500        9.4375539252
  H        19.4158250172        4.7005110639        9.3915948037
  H        18.2467426637        5.6834725423        9.6925015996
  O        15.0262472574        1.5160226004        7.6594504659
  H        14.9550973585        1.6090783781        8.6733541066
  H        15.1824090319        0.5058946534        7.6080098550
  O        12.2756206562        5.8916330309        8.4065963998
  H        12.0097799630        5.8293405342        9.3284238663
  H        12.2543925014        6.9079308802        8.2645583976
  O        19.3307821302        5.8994309374        6.9951470350
  H        19.2782898882        5.6428155361        7.9140641845
  H        19.6075940553        6.8857516563        6.9536255644
  O        21.1780149426        2.6871051798        6.5625565800
  H        22.2214621171        2.7949395748        6.7480235403
  H        20.9993472763        1.6722728407        6.2950656691
  O        17.8461515313        0.3817192433        4.7125916382
  H        17.9609396318       -0.6794313042        4.5873496737
  H        17.9050378566        0.4505338514        5.6886277426
  O        14.7992864932        5.8303830148        7.5599469165
  H        15.6249323624        5.8233661697        6.9368868384
  H        14.5751797403        6.8874615810        7.4770104731
  O        10.9407084591        1.5077595267        5.4516658135
  H        11.0746377649        0.4844121834        5.4644212809
  H        10.1803615597        1.6160529196        4.8100756614
  O        24.1987633114        4.4865187345        9.1405234869
  H        23.9884613841        4.3003569023        8.1939566676
  H        24.1982735810        5.4689191780        9.2078644605
  O         9.3618025041        4.6651379670        7.0669580438
  H         9.1168188808        4.8860434453        7.9255423404
  H         8.7391458029        4.8948469195        6.2982815951
  O        11.6830589572        8.1305000246        6.7873791071
  H        12.2365671876        8.9846158626        6.8273836540
  H        11.8677485287        7.0777794017        6.5591658580
  O        16.5015324418        5.9289675213        5.8288506257
  H        17.5171520320        5.7191091966        5.5029740663
  H        16.3957869915        6.8937539333        5.5341834880
  O        12.7390692951       -0.7449371119        7.8298545971
  H        11.8479535505       -0.7539860065        8.2093038431
  H        13.3482982321       -0.8177901116        8.6519689575
  O        19.3716201488        2.6549973913        9.1105836936
  H        19.3542450926        1.6572243314        8.9645468148
  H        20.3624726315        2.7408223207        9.2635482674
  O        20.3284208776        8.1730404521        5.4654494492
  H        19.9925009659        8.1465984193        4.4899244942
  H        20.6512261963        9.1451134533        5.4756510286
  O        14.4042034846        7.0132687595        3.0871706765
  H        15.2351971588        6.9700193993        2.5142256450
  H        14.1345840268        8.0154748958        3.1025542677
  O        11.3921476101        1.5478388083        8.8543431912
  H        11.0492885771        1.5475874964        9.7607793670
  H        10.6213063231        1.5623068540        8.1907399598
  O        14.2709322048        2.6423488418       10.8853895947
  H        14.2313025316        1.6312138329       10.9982198297
  H        15.1967058356        2.8546420878       10.9068447826
  O        16.2248945375        3.6513160970        9.1252893929
  H        17.0417428406        3.9334706208        9.5226565686
  H        15.6970348195        4.5472676070        9.1893525099
  O        14.2505926239        5.6879781308       10.7294928859
  H        14.0863895644        4.7207383991       10.9231695980
  H        14.9046536911        5.8121632225       11.4705563283
  O        21.4760021074        4.1535864664        9.7683319105
  H        21.3068224705        4.3184173861        8.7746417341
  H        22.2713402117        4.7169727774        9.8145152635
     166
 i =      210, time =       63.000, E =     -1044.1771135040
  C        27.7990876963        5.7700765328        6.2751757777
  O        27.8204461555        6.9618388927        6.6734571922
  O        28.7315717079        5.0462026718        5.6936620590
  C        26.4635424661        4.9332879393        6.5472424556
  H        26.6960613232        4.0172023690        5.9364198484
  H        26.4018756902        4.7203119796        7.5786491902
  C        25.4098448895        5.8826328170        5.9394217159
  H        24.4498254232        5.8791538896        6.4332088450
  H        25.7174667597        6.9544923343        6.1544809692
  C        25.3189802363        5.7565526574        4.4269681577
  H        26.3690706172        5.4322449861        4.2069863331
  C        25.1159821150        6.8949155081        3.1827209351
  O        24.8466815843        8.1408303141        3.2168684032
  O        25.3336022168        6.0643292555        2.2305592999
  C        24.5025163077        4.5397469567        3.8982591414
  H        24.5564584128        4.5865682167        2.7955412392
  H        24.9395899492        3.6819383108        4.3183329162
  C        22.9418955350        4.6375990800        4.2692438951
  H        22.6564378923        5.7398567968        4.0942201867
  C        22.8697058838        4.3852125363        5.8928153913
  O        21.9750289303        4.8040280773        6.6975067049
  O        23.7833609971        3.6190826374        6.3128196284
  C        21.9362667205        3.7147582669        3.3605627346
  H        22.3672543335        3.3815816155        2.3880886821
  H        21.8332402335        2.8008218913        3.9849955757
  C        20.5800642356        4.5809242607        3.2117379100
  H        20.4298094566        4.7054418481        4.2851525975
  C        20.8957462752        5.8586671366        2.3779600843
  O        21.4596208887        5.8029114954        1.2679330105
  O        20.2545729885        6.9922461268        2.6520482481
  C        19.0784584775        4.6700163780        2.7064834364
  H        19.0423883809        4.7776458499        1.6178727848
  H        18.7840672464        5.7319296755        3.2250518400
  C        18.3002483646        3.4475322410        3.2506231205
  H        18.8920007253        2.6448115708        2.9126226116
  C        18.4239030241        3.6372949170        4.8144130367
  O        18.2292994289        4.7440375134        5.3386940901
  O        18.6226863146        2.7114212054        5.7112303868
  C        16.7866333744        3.0443684823        3.1836258227
  H        16.5237389759        2.6376839029        2.2534095553
  H        16.5592137316        2.6348672073        4.1324977379
  C        16.0348254028        4.5236498294        3.1074301178
  H        16.6534048436        5.4056156619        3.3617454867
  C        15.8724979794        4.7209132598        1.5443511033
  O        16.4174022676        5.7938165593        1.1167310594
  O        15.4672580961        3.8476533996        0.6825909445
  C        14.8750473149        4.5677008658        4.0439207646
  H        15.3653531165        4.4368334279        5.0430230060
  H        14.5973279241        5.7019995373        4.1782171036
  C        14.4216293008        1.6026335186        3.6079923022
  O        14.5177392738        1.6138120883        2.4399289499
  O        14.4283518075        1.5226128266        4.7572997967
  C        13.8566333530        3.6837760392        3.5655661253
  H        13.8696937076        3.5295764555        2.4854485894
  C        12.4198839719        3.5472140365        3.9343924223
  H        12.2041505336        2.6449558545        3.3703916201
  H        11.9082469109        3.1413374631        4.8482724726
  C        11.6286316910        4.6671807675        3.3955723807
  H        11.7129585749        4.7503010384        2.2411859068
  C        11.9880189600        5.8869118001        4.0117029786
  O        12.5586620432        5.8103607136        5.1976299332
  O        11.6126581986        6.9557342133        3.4975069234
  C        10.1117763723        4.6428125842        3.6116682439
  H         9.7314172182        4.6082592907        4.6254120299
  H         9.8325439776        5.6700880191        3.2711130079
  C         9.4533672374        3.6897058295        2.6082930205
  H         9.8263986898        2.7211862813        2.9171560387
  C         9.9214056387        3.7344620568        1.1183107180
  O         9.6646527661        2.7350020231        0.3458469522
  O        10.6347196075        4.7012467756        0.7684650212
  C         7.8768731829        3.6104724840        2.6428690187
  H         7.3497572024        4.2809326922        1.9303968934
  H         7.7002238168        2.5911111690        2.4192992682
  C         7.2392090546        3.9308952483        4.0360172276
  H         7.8479678164        3.4058285615        4.8638881925
  C         7.3266346129        5.4927385607        4.1781089586
  O         6.9651575009        5.8754271624        3.0667397802
  O         7.6974448631        5.8321737334        5.3405322353
  C         5.6914338592        3.7029647182        4.1709555112
  H         5.2647482967        3.9897615691        3.1912160481
  H         5.3682179094        4.3025675208        5.0337015418
  C         5.2229848048        2.1908715923        4.3488509791
  H         6.0697781211        1.6168473512        3.8138920976
  C         5.4590230823        1.6471582528        5.8635863529
  O         5.8678573602        2.7100239579        6.6149398088
  O         5.2740608976        0.4028316809        6.0212962364
  C         3.8450540926        1.6070036702        3.8103899372
  H         3.9080170348        1.5325579449        2.7106810878
  H         3.8820126288        0.4532934081        4.0967089229
  C         2.7494937170        2.7930782417        4.0433966143
  H         3.2868092143        3.6905206234        3.7751620798
  C         1.5601813820        2.8768609661        3.0951332980
  O         1.9196965997        3.3125448372        1.9705795172
  O         0.3353584818        2.7391537282        3.4587734169
  C         2.2591004964        2.7529366438        5.5425479397
  H         2.6116577386        1.6289432161        5.9052000083
  H         2.6134937655        3.5617267727        6.2324353258
  H         1.1336263503        2.7203947946        5.3865008263
 Cu        19.9161276022        4.0688340617        6.9688881122
 Pb        13.3764677770        4.0643939032        6.4038608727
  O        20.7687269895        7.0241510470       10.4282547434
  H        20.7331082419        6.0518560936       10.4717378917
  H        21.1997983464        7.0011980322       11.3222368837
  O        18.4168037969        4.7043924300        9.4425084956
  H        19.4144056784        4.7058692991        9.4062876544
  H        18.2450411322        5.6913101155        9.6978366639
  O        15.0264031928        1.5210766177        7.6593056002
  H        14.9514268316        1.6153172356        8.6740332163
  H        15.1864925772        0.5136590404        7.6088409440
  O        12.2767049559        5.8973225445        8.4085741422
  H        12.0021597444        5.8283003688        9.3352715087
  H        12.2569745950        6.9133714025        8.2707015044
  O        19.3279444191        5.8970986603        6.9958517296
  H        19.2603149144        5.6577547779        7.9229755509
  H        19.6028747577        6.8878418546        6.9567229614
  O        21.1784935178        2.6864499952        6.5589333149
  H        22.2127914096        2.7956404963        6.7435724309
  H        21.0029187240        1.6708313294        6.3075323130
  O        17.8429563411        0.3830272093        4.7087149977
  H        17.9515740285       -0.6728307478        4.5891591567
  H        17.9163641978        0.4500234055        5.6872249691
  O        14.8005852034        5.8311592512        7.5582624499
  H        15.6230235235        5.8266181282        6.9383384982
  H        14.5728676480        6.8822473790        7.4740776170
  O        10.9366994256        1.5117636623        5.4560380737
  H        11.0705567449        0.4953814246        5.4743369365
  H        10.1838189113        1.6212421202        4.8116473791
  O        24.1988004726        4.4853190113        9.1399951380
  H        23.9929172268        4.3038939011        8.1917405547
  H        24.2101590084        5.4692182133        9.2062966064
  O         9.3621178492        4.6670884423        7.0692213093
  H         9.1218985014        4.9028248845        7.9364622850
  H         8.7321576252        4.8888115927        6.3003649869
  O        11.6819183625        8.1294310073        6.7899954076
  H        12.2311569492        8.9825122848        6.8271513885
  H        11.8743043715        7.0799143521        6.5585312257
  O        16.5012892212        5.9268876280        5.8302508788
  H        17.5091286528        5.7259816665        5.5023541243
  H        16.3918032453        6.9025090788        5.5291079244
  O        12.7418211912       -0.7475923308        7.8313970872
  H        11.8496281281       -0.7518932395        8.2251539367
  H        13.3559413724       -0.8143541561        8.6538679233
  O        19.3738575316        2.6538017478        9.1085605480
  H        19.3447465496        1.6563284367        8.9657508156
  H        20.3641987996        2.7318227639        9.2673550064
  O        20.3262326535        8.1719288170        5.4655405004
  H        19.9998573016        8.1406782598        4.4899006483
  H        20.6413238556        9.1401391686        5.4779979215
  O        14.4084567523        7.0143854483        3.0861011644
  H        15.2285320221        6.9776456858        2.5138576978
  H        14.1305421473        8.0219016092        3.0898156547
  O        11.3878292113        1.5442662094        8.8531795527
  H        11.0336747321        1.5491532535        9.7561726301
  H        10.6261339464        1.5556279656        8.1885119302
  O        14.2707815568        2.6405300609       10.8902774078
  H        14.2386655119        1.6263490160       11.0097945959
  H        15.1965777002        2.8526254820       10.9091619381
  O        16.2236320458        3.6497681301        9.1240082738
  H        17.0327413473        3.9255947754        9.5303644541
  H        15.7026033945        4.5457617792        9.1963202246
  O        14.2514191080        5.6841511385       10.7332949095
  H        14.0968347657        4.7259216837       10.9326527410
  H        14.9004086058        5.8124105683       11.4625528123
  O        21.4759975841        4.1563562899        9.7704260415
  H        21.3011998168        4.3302043434        8.7758115288
  H        22.2834854816        4.7088150543        9.8211113333
     166
 i =      211, time =       63.300, E =     -1044.1835474789
  C        27.8023924938        5.7680464730        6.2728230446
  O        27.8172941866        6.9599401454        6.6718221892
  O        28.7362955578        5.0442393279        5.6973693540
  C        26.4640276458        4.9315035605        6.5466079466
  H        26.7030560190        4.0138066763        5.9293565571
  H        26.4116213697        4.7119747841        7.5694897085
  C        25.4111184862        5.8819737808        5.9417725064
  H        24.4582127016        5.8701179662        6.4346509508
  H        25.7182119976        6.9465337155        6.1521258540
  C        25.3179673293        5.7546340143        4.4277575263
  H        26.3568386408        5.4434503972        4.2070868708
  C        25.1178417850        6.9002615420        3.1786840057
  O        24.8505889053        8.1406772955        3.2139147863
  O        25.3321391398        6.0647328020        2.2342122070
  C        24.5034126309        4.5374979626        3.8986188870
  H        24.5571490997        4.5858376671        2.7996266714
  H        24.9385383562        3.6819935134        4.3211196401
  C        22.9416372630        4.6344906427        4.2679260403
  H        22.6521653496        5.7416060600        4.0968713924
  C        22.8713857984        4.3835515100        5.8939759580
  O        21.9756785341        4.8032328562        6.6974999127
  O        23.7892645043        3.6200182643        6.3124244455
  C        21.9386924372        3.7165956972        3.3604963738
  H        22.3612054801        3.3765504906        2.3943630775
  H        21.8327280791        2.8012025358        3.9802859446
  C        20.5806385782        4.5820895134        3.2112273515
  H        20.4272652032        4.7133388078        4.2865634991
  C        20.8953044280        5.8559381649        2.3756426185
  O        21.4618567941        5.8017114399        1.2687798753
  O        20.2535885566        6.9919657956        2.6516076560
  C        19.0796431514        4.6710069383        2.7070684174
  H        19.0450322353        4.7783421765        1.6164810644
  H        18.7876760791        5.7362420293        3.2239160955
  C        18.2958586563        3.4477427076        3.2507532734
  H        18.8851214702        2.6427057481        2.9168414485
  C        18.4218081334        3.6369046371        4.8178642890
  O        18.2286342842        4.7462720674        5.3367514408
  O        18.6234194738        2.7115445629        5.7091667019
  C        16.7865895640        3.0447759635        3.1829273587
  H        16.5215647863        2.6352137082        2.2530303698
  H        16.5618525744        2.6307439110        4.1256845529
  C        16.0323520914        4.5240453791        3.1053560650
  H        16.6520866941        5.4046064807        3.3551436308
  C        15.8742021085        4.7217051105        1.5435511909
  O        16.4185283327        5.7934348936        1.1098993160
  O        15.4677478445        3.8449324152        0.6854847237
  C        14.8753571741        4.5690566055        4.0457591874
  H        15.3664075921        4.4334399205        5.0431757168
  H        14.5954814796        5.6943932579        4.1791671592
  C        14.4240375801        1.6049962398        3.6025505901
  O        14.5202392527        1.6118332816        2.4371185213
  O        14.4274460115        1.5219523827        4.7559816891
  C        13.8543111988        3.6867610281        3.5633863890
  H        13.8655492530        3.5302736165        2.4770986142
  C        12.4207890030        3.5456117301        3.9340556339
  H        12.2062668195        2.6550462672        3.3710596493
  H        11.9172582822        3.1367717550        4.8542947461
  C        11.6257301207        4.6695908715        3.3949572876
  H        11.7134257428        4.7584393038        2.2382674280
  C        11.9899250564        5.8855746842        4.0098812433
  O        12.5631567114        5.8137477908        5.1966314578
  O        11.6122431581        6.9543634354        3.4975834072
  C        10.1110353135        4.6437317146        3.6106702536
  H         9.7356736323        4.6070379252        4.6257349138
  H         9.8323717756        5.6668402902        3.2726494815
  C         9.4505141764        3.6891231167        2.6065573641
  H         9.8200135033        2.7265001465        2.9192065508
  C         9.9202023934        3.7332036593        1.1178627646
  O         9.6640085283        2.7330318168        0.3432167346
  O        10.6383459556        4.6987432817        0.7683423608
  C         7.8735599416        3.6107885510        2.6431868413
  H         7.3434789921        4.2726633532        1.9350882075
  H         7.7115726349        2.5942139049        2.4246147342
  C         7.2396903834        3.9312669592        4.0336783972
  H         7.8402987481        3.4129847306        4.8574366034
  C         7.3267890854        5.4915443877        4.1787600512
  O         6.9661116139        5.8766065025        3.0681883262
  O         7.6970176784        5.8324317751        5.3392428709
  C         5.6916470679        3.7024166437        4.1720356607
  H         5.2670337076        3.9869751404        3.1930399402
  H         5.3678798321        4.3027446158        5.0407727500
  C         5.2226199797        2.1869019301        4.3467706147
  H         6.0751222577        1.6226904410        3.8142524790
  C         5.4613604301        1.6466501402        5.8618403065
  O         5.8654243515        2.7086228890        6.6166878687
  O         5.2769174830        0.4031613920        6.0202021172
  C         3.8413778670        1.6082341468        3.8113967521
  H         3.9112008418        1.5307053200        2.7033489931
  H         3.8778667598        0.4599984712        4.1049552368
  C         2.7498010081        2.7919057582        4.0407210400
  H         3.2857027182        3.6952308566        3.7815334913
  C         1.5612267580        2.8782989711        3.0972303296
  O         1.9174056751        3.3118029500        1.9674855201
  O         0.3335069573        2.7407445779        3.4545744190
  C         2.2585324564        2.7539186236        5.5403811325
  H         2.6040138142        1.6161146794        5.8991923267
  H         2.6282498348        3.5566904030        6.2251138169
  H         1.1318153516        2.7170559392        5.3835118246
 Cu        19.9160289793        4.0668471648        6.9675417480
 Pb        13.3765192450        4.0656544425        6.4037622898
  O        20.7675684876        7.0247617691       10.4275522139
  H        20.7243080594        6.0570338747       10.4558108166
  H        21.2016838816        6.9993858316       11.3290434467
  O        18.4125228807        4.7099037486        9.4473977606
  H        19.4125481882        4.7075398702        9.4193445981
  H        18.2438730220        5.6966892139        9.7058825240
  O        15.0272357485        1.5264561292        7.6586097295
  H        14.9478905587        1.6206891961        8.6747593465
  H        15.1892862373        0.5181414727        7.6116598874
  O        12.2773251900        5.9025986620        8.4101024482
  H        11.9952120312        5.8241322049        9.3411147720
  H        12.2595605459        6.9190351830        8.2762898735
  O        19.3252459943        5.8948508235        6.9970953084
  H        19.2411383010        5.6736520398        7.9323274244
  H        19.5979515441        6.8902939875        6.9583894702
  O        21.1792262213        2.6857502737        6.5554085685
  H        22.2045836160        2.7949253815        6.7370352333
  H        21.0066366918        1.6691265903        6.3207557987
  O        17.8398908328        0.3839503770        4.7046776243
  H        17.9427434071       -0.6698238897        4.5939449440
  H        17.9290511292        0.4456625610        5.6849873499
  O        14.8017466382        5.8318461007        7.5562402344
  H        15.6227398219        5.8292611869        6.9407021511
  H        14.5698689822        6.8779048963        7.4723921527
  O        10.9331151012        1.5165792960        5.4605810871
  H        11.0643576927        0.5035297466        5.4848645283
  H        10.1863539796        1.6251385337        4.8134113936
  O        24.1992481002        4.4841254899        9.1389439564
  H        23.9984090677        4.3074742559        8.1896061292
  H        24.2249078897        5.4683830318        9.2031350556
  O         9.3624536181        4.6694119938        7.0716772546
  H         9.1267063890        4.9183869202        7.9486911604
  H         8.7252412996        4.8804337085        6.3019188250
  O        11.6802788828        8.1283166897        6.7925896814
  H        12.2259826744        8.9815365872        6.8266415365
  H        11.8819847583        7.0825492740        6.5565356668
  O        16.5009725693        5.9245102939        5.8312027964
  H        17.4998552786        5.7338710442        5.5033911409
  H        16.3887796284        6.9101672437        5.5245487796
  O        12.7450016069       -0.7505188882        7.8328933810
  H        11.8496725196       -0.7513982999        8.2418577260
  H        13.3598204107       -0.8117379691        8.6565638353
  O        19.3767322369        2.6518988556        9.1066318318
  H        19.3347665732        1.6559770060        8.9689099821
  H        20.3635518885        2.7255662810        9.2726808195
  O        20.3237448469        8.1697021261        5.4658811972
  H        20.0081550929        8.1349592125        4.4905622757
  H        20.6299418840        9.1316362561        5.4809046979
  O        14.4127937388        7.0155280258        3.0844318305
  H        15.2229638510        6.9841951352        2.5171037858
  H        14.1273778781        8.0267418977        3.0779264293
  O        11.3833225869        1.5406603417        8.8521679376
  H        11.0154171859        1.5503173977        9.7524758300
  H        10.6295207957        1.5523347645        8.1872554620
  O        14.2705422692        2.6384021868       10.8956612643
  H        14.2445648648        1.6199609934       11.0216546432
  H        15.1986918347        2.8519623702       10.9117185011
  O        16.2223086867        3.6485774966        9.1230461348
  H        17.0262268655        3.9188797981        9.5378762429
  H        15.7091776562        4.5423791131        9.2028551740
  O        14.2519811497        5.6802316297       10.7369858023
  H        14.1059879731        4.7314095456       10.9404045067
  H        14.8933185666        5.8136549482       11.4532028137
  O        21.4763104375        4.1587717730        9.7719977931
  H        21.2959021818        4.3383009608        8.7735931144
  H        22.2938169436        4.6984497620        9.8275245051
     166
 i =      212, time =       63.600, E =     -1044.1887949471
  C        27.8056793141        5.7659565883        6.2708285600
  O        27.8143902004        6.9577711571        6.6705121702
  O        28.7407361578        5.0417695537        5.7004399976
  C        26.4645040426        4.9298314458        6.5456978185
  H        26.7071929026        4.0125241525        5.9212456518
  H        26.4203500708        4.7057844353        7.5620224770
  C        25.4130199884        5.8816807589        5.9438023513
  H        24.4658697290        5.8605752354        6.4346088228
  H        25.7174954069        6.9393577889        6.1516965298
  C        25.3166679665        5.7522579951        4.4280889890
  H        26.3450919866        5.4552545490        4.2080321518
  C        25.1196155965        6.9058458996        3.1744083317
  O        24.8543162966        8.1404524641        3.2105983814
  O        25.3306605427        6.0648425202        2.2377306768
  C        24.5041772879        4.5358926543        3.8990622344
  H        24.5582902731        4.5848574499        2.8044574686
  H        24.9381508577        3.6805053405        4.3243516495
  C        22.9416873229        4.6311906307        4.2663653702
  H        22.6471408671        5.7439625443        4.1006839464
  C        22.8737081577        4.3814100242        5.8946604951
  O        21.9765430540        4.8021729224        6.6974956039
  O        23.7951371571        3.6215654438        6.3120470909
  C        21.9407624155        3.7185249553        3.3603126590
  H        22.3573763999        3.3731533242        2.4007324893
  H        21.8307626800        2.7992147545        3.9751666062
  C        20.5808995162        4.5824625503        3.2102173780
  H        20.4235549124        4.7203435298        4.2875020819
  C        20.8952083327        5.8527407217        2.3740357450
  O        21.4641793791        5.7999843609        1.2701898549
  O        20.2523787754        6.9916870377        2.6522412867
  C        19.0807580666        4.6710229155        2.7070686233
  H        19.0453542335        4.7776506957        1.6163776542
  H        18.7901943784        5.7388847846        3.2205302477
  C        18.2916070162        3.4481006144        3.2510348917
  H        18.8774264266        2.6414466820        2.9209493876
  C        18.4197038313        3.6365827663        4.8213065229
  O        18.2276101427        4.7490719687        5.3347807694
  O        18.6239223815        2.7116706677        5.7073661491
  C        16.7861398182        3.0449631738        3.1828021384
  H        16.5182292207        2.6328864767        2.2525391903
  H        16.5634078583        2.6262544087        4.1220488433
  C        16.0300427826        4.5250623965        3.1032188022
  H        16.6529775877        5.4044151303        3.3466991972
  C        15.8760639224        4.7231938124        1.5422517009
  O        16.4198887766        5.7935250882        1.1031821158
  O        15.4678550369        3.8426111627        0.6883559478
  C        14.8758492124        4.5713810001        4.0472329227
  H        15.3674979317        4.4281955923        5.0432961355
  H        14.5918455683        5.6874402149        4.1812705549
  C        14.4264259859        1.6075030993        3.5974784263
  O        14.5229000258        1.6100489013        2.4344236859
  O        14.4265511224        1.5216187840        4.7547213457
  C        13.8518338679        3.6904700840        3.5609361832
  H        13.8644652389        3.5324698924        2.4692377564
  C        12.4214022087        3.5438799124        3.9337669789
  H        12.2059506797        2.6652861101        3.3721049091
  H        11.9234374631        3.1310544710        4.8612457426
  C        11.6228286151        4.6722968110        3.3943329674
  H        11.7154399493        4.7661648248        2.2385916631
  C        11.9922337559        5.8835028877        4.0082388168
  O        12.5674893361        5.8167586837        5.1958797179
  O        11.6118756878        6.9534062827        3.4975339697
  C        10.1107339609        4.6450776757        3.6099512184
  H         9.7399959759        4.6025683118        4.6276733279
  H         9.8334747972        5.6645804589        3.2758627465
  C         9.4479635765        3.6883171799        2.6054136797
  H         9.8169205533        2.7307085239        2.9235572767
  C         9.9185134742        3.7328660676        1.1170260493
  O         9.6634981036        2.7303608427        0.3409815032
  O        10.6418680790        4.6957212937        0.7692094969
  C         7.8700641508        3.6117447203        2.6427960184
  H         7.3387737671        4.2630428597        1.9402704459
  H         7.7215285864        2.5938885412        2.4307680855
  C         7.2399257674        3.9320143081        4.0313208172
  H         7.8320189935        3.4204098677        4.8501173038
  C         7.3271843021        5.4899402036        4.1793685299
  O         6.9660502512        5.8784724796        3.0691892962
  O         7.6964695851        5.8326019933        5.3382393670
  C         5.6916612429        3.7018553153        4.1732878547
  H         5.2685458225        3.9832956630        3.1966379024
  H         5.3698423043        4.3020594275        5.0452553741
  C         5.2224850379        2.1822690374        4.3452724906
  H         6.0778856871        1.6264631072        3.8146479721
  C         5.4636126091        1.6459349396        5.8606189910
  O         5.8633715742        2.7068456696        6.6180084340
  O         5.2797293562        0.4035038511        6.0192598509
  C         3.8375522542        1.6092014967        3.8119842272
  H         3.9155703461        1.5288575697        2.6958836768
  H         3.8714355629        0.4680732359        4.1126460431
  C         2.7492546055        2.7910199059        4.0387338229
  H         3.2836684796        3.7013617873        3.7864568775
  C         1.5620983186        2.8794098114        3.0992803524
  O         1.9157741684        3.3105890818        1.9640501820
  O         0.3317675595        2.7423122490        3.4500134776
  C         2.2576478970        2.7539111032        5.5380158689
  H         2.5974547747        1.6068169212        5.8922439887
  H         2.6432425540        3.5501360933        6.2138417395
  H         1.1314709291        2.7146654676        5.3823509146
 Cu        19.9158115150        4.0647770803        6.9662990230
 Pb        13.3763688444        4.0667910527        6.4035505463
  O        20.7667044071        7.0250001529       10.4273673912
  H        20.7151720629        6.0611570908       10.4423754251
  H        21.2026820366        6.9977646606       11.3335171101
  O        18.4087312841        4.7155158571        9.4524076269
  H        19.4124536537        4.7082492943        9.4340612694
  H        18.2434818854        5.7013494657        9.7138684842
  O        15.0283550467        1.5316153372        7.6578229874
  H        14.9426846646        1.6247468030        8.6738661107
  H        15.1926406668        0.5194994985        7.6138398988
  O        12.2777892725        5.9077747462        8.4112278360
  H        11.9864624429        5.8189818327        9.3464882156
  H        12.2613957083        6.9260617737        8.2838400905
  O        19.3234289501        5.8921221841        6.9987661819
  H        19.2218893858        5.6893494216        7.9403871597
  H        19.5945496200        6.8919508087        6.9618103573
  O        21.1803010488        2.6852795591        6.5522751119
  H        22.1942311492        2.7917730721        6.7308887738
  H        21.0102524735        1.6673340204        6.3332025975
  O        17.8367382483        0.3854484094        4.7005028708
  H        17.9317993339       -0.6675911125        4.5980571021
  H        17.9424789639        0.4403322358        5.6842544709
  O        14.8029936373        5.8327883024        7.5541922978
  H        15.6222023255        5.8296141866        6.9440776558
  H        14.5681782062        6.8749221146        7.4718042628
  O        10.9299311199        1.5213465289        5.4655823984
  H        11.0607788148        0.5091077733        5.4926809009
  H        10.1906205460        1.6256330899        4.8164305868
  O        24.1995985714        4.4830520926        9.1377630813
  H        24.0003150811        4.3133615472        8.1889836264
  H        24.2399925478        5.4701271166        9.1998575258
  O         9.3628144613        4.6716960124        7.0740733928
  H         9.1267416246        4.9333251044        7.9611105137
  H         8.7177391833        4.8707198898        6.3057611001
  O        11.6792044707        8.1262181343        6.7951182883
  H        12.2201770866        8.9806169241        6.8272623697
  H        11.8890009604        7.0835712613        6.5533938793
  O        16.5005302084        5.9223796489        5.8317465776
  H        17.4892511346        5.7422845048        5.5036731576
  H        16.3849921682        6.9168758705        5.5221685672
  O        12.7485307331       -0.7535536004        7.8353071500
  H        11.8503849670       -0.7501036896        8.2588889033
  H        13.3644009302       -0.8099952813        8.6603977515
  O        19.3792932096        2.6500660058        9.1049920770
  H        19.3257129914        1.6526334092        8.9719147675
  H        20.3596133108        2.7200569490        9.2787291082
  O        20.3215339879        8.1669457335        5.4672651989
  H        20.0152988796        8.1313935592        4.4930546892
  H        20.6214020119        9.1232207250        5.4843599917
  O        14.4169295967        7.0164433882        3.0821645570
  H        15.2173082890        6.9891777053        2.5187717115
  H        14.1238812361        8.0319357368        3.0673691328
  O        11.3792002030        1.5372805161        8.8513689511
  H        10.9948878661        1.5525050949        9.7485306884
  H        10.6329603917        1.5506257424        8.1868125928
  O        14.2702191489        2.6366870084       10.9013942791
  H        14.2497727774        1.6159366933       11.0329087161
  H        15.2016615019        2.8509310338       10.9146924354
  O        16.2210175702        3.6478784158        9.1227997375
  H        17.0206146912        3.9152421219        9.5436266264
  H        15.7180352188        4.5375271764        9.2084979204
  O        14.2517384697        5.6759817719       10.7396275180
  H        14.1135315678        4.7350663657       10.9473525145
  H        14.8867717076        5.8125270047       11.4429248516
  O        21.4766834745        4.1611942456        9.7736902610
  H        21.2901026085        4.3477050527        8.7738416307
  H        22.3054107737        4.6880637506        9.8333197208
     166
 i =      213, time =       63.900, E =     -1044.1936270535
  C        27.8088826966        5.7635577247        6.2687556022
  O        27.8109358921        6.9556325417        6.6692120275
  O        28.7451273429        5.0385997269        5.7033318011
  C        26.4652297767        4.9282338837        6.5439945460
  H        26.7101789247        4.0104449027        5.9144761121
  H        26.4280969937        4.7005681737        7.5579060137
  C        25.4151892820        5.8813649203        5.9451800241
  H        24.4693435691        5.8490215054        6.4351199346
  H        25.7152989237        6.9338953653        6.1488315041
  C        25.3150323110        5.7498454691        4.4282643475
  H        26.3322554147        5.4676783352        4.2089236347
  C        25.1208313592        6.9111315247        3.1707110037
  O        24.8579293768        8.1398883818        3.2075678854
  O        25.3291334870        6.0650611546        2.2414100923
  C        24.5043093294        4.5342567224        3.8990928310
  H        24.5575175542        4.5820459747        2.8116706081
  H        24.9392891656        3.6775748421        4.3288444552
  C        22.9415298625        4.6275787902        4.2652219113
  H        22.6403506047        5.7412950509        4.1068450175
  C        22.8766977768        4.3790886045        5.8955481779
  O        21.9764227089        4.8005587213        6.6969350572
  O        23.8012731412        3.6227511442        6.3118527643
  C        21.9426831596        3.7209345508        3.3598736934
  H        22.3531457150        3.3728183149        2.4063132473
  H        21.8294983677        2.7943651344        3.9680649223
  C        20.5812370167        4.5836448006        3.2092650917
  H        20.4206248164        4.7299396248        4.2885640304
  C        20.8940626928        5.8500986658        2.3728733292
  O        21.4665143440        5.7987569708        1.2715547871
  O        20.2507492768        6.9910038652        2.6530933225
  C        19.0819059586        4.6709151340        2.7072660870
  H        19.0446801889        4.7791031904        1.6154714683
  H        18.7937306325        5.7399799140        3.2159753199
  C        18.2876574158        3.4479382994        3.2523666547
  H        18.8675488708        2.6395052597        2.9273139717
  C        18.4176442019        3.6360640670        4.8241686307
  O        18.2271739981        4.7522031268        5.3328090964
  O        18.6250400377        2.7119718258        5.7052776150
  C        16.7852249326        3.0458807685        3.1823921065
  H        16.5124744107        2.6295962050        2.2477573412
  H        16.5660076026        2.6208593359        4.1188767647
  C        16.0286864063        4.5263383135        3.1010715447
  H        16.6536689922        5.4058437902        3.3399163448
  C        15.8779991196        4.7251239504        1.5410165376
  O        16.4211569452        5.7934081532        1.0965073271
  O        15.4679750663        3.8403939511        0.6912615747
  C        14.8768267511        4.5739729066        4.0482239785
  H        15.3678860383        4.4269227425        5.0411591791
  H        14.5900512405        5.6803751328        4.1833084238
  C        14.4282386200        1.6098956160        3.5918732215
  O        14.5249771120        1.6071271811        2.4323459819
  O        14.4259955018        1.5215479932        4.7534384577
  C        13.8495764792        3.6948849367        3.5583360363
  H        13.8625522461        3.5386682219        2.4589874104
  C        12.4214880830        3.5424755763        3.9329822157
  H        12.2059756812        2.6759374542        3.3738764498
  H        11.9316882075        3.1258812275        4.8655499707
  C        11.6193253633        4.6745843553        3.3928361260
  H        11.7160819796        4.7696472457        2.2385308122
  C        11.9941671951        5.8816261906        4.0069087056
  O        12.5714776686        5.8196941164        5.1952117298
  O        11.6117935059        6.9529179571        3.4980755560
  C        10.1106491724        4.6465384250        3.6095261198
  H         9.7438012832        4.6006574637        4.6293926984
  H         9.8332737468        5.6624580077        3.2799541405
  C         9.4456396345        3.6866846858        2.6037339135
  H         9.8135983151        2.7317152975        2.9269000597
  C         9.9163740090        3.7317561459        1.1168378669
  O         9.6633999279        2.7281954705        0.3394400406
  O        10.6451935951        4.6927506390        0.7703154344
  C         7.8668800134        3.6125175766        2.6430777183
  H         7.3346147700        4.2518934519        1.9457956252
  H         7.7313405329        2.5934694614        2.4354119686
  C         7.2398273949        3.9324567696        4.0291236667
  H         7.8237613551        3.4294664998        4.8418652291
  C         7.3280214487        5.4887679424        4.1798271122
  O         6.9656182429        5.8801044359        3.0695548482
  O         7.6961061055        5.8325714136        5.3376476469
  C         5.6920736971        3.7013095063        4.1743226866
  H         5.2685455486        3.9780662369        3.1994510371
  H         5.3693841046        4.3000998861        5.0514391750
  C         5.2226984105        2.1782163515        4.3438411652
  H         6.0807404141        1.6296020750        3.8154344372
  C         5.4659761749        1.6455409783        5.8594819598
  O         5.8613394759        2.7046687711        6.6191907814
  O         5.2819533321        0.4043121797        6.0189225564
  C         3.8338859073        1.6097034413        3.8123836820
  H         3.9188959984        1.5286006000        2.6869222557
  H         3.8658476527        0.4740912010        4.1208684358
  C         2.7486265612        2.7905949877        4.0366503872
  H         3.2806290625        3.7054350333        3.7922734537
  C         1.5629421956        2.8805739394        3.1002406751
  O         1.9138668697        3.3099744771        1.9602102498
  O         0.3294154723        2.7440059594        3.4460425674
  C         2.2570704432        2.7536939881        5.5354078266
  H         2.5909420730        1.6011934329        5.8864488921
  H         2.6561698196        3.5453561033        6.2010142365
  H         1.1323780059        2.7142355051        5.3823630338
 Cu        19.9156751825        4.0628970773        6.9648782112
 Pb        13.3764029263        4.0679090480        6.4033035047
  O        20.7653264358        7.0252728341       10.4273083833
  H        20.7046747183        6.0646484944       10.4298177437
  H        21.2009934402        7.0011722527       11.3374932883
  O        18.4055208464        4.7208439894        9.4573845212
  H        19.4118326409        4.7067245138        9.4499157995
  H        18.2408640360        5.7058996001        9.7210613921
  O        15.0293919042        1.5369635966        7.6573882887
  H        14.9400596228        1.6310256657        8.6726849011
  H        15.1928564571        0.5166660085        7.6160429862
  O        12.2781375338        5.9129703329        8.4123760571
  H        11.9774197233        5.8138340019        9.3540390672
  H        12.2623691880        6.9320401710        8.2905896401
  O        19.3217326110        5.8893117227        7.0005179374
  H        19.2026484209        5.7064856931        7.9478527818
  H        19.5898075181        6.8935729223        6.9660729193
  O        21.1807724776        2.6854702779        6.5488473352
  H        22.1828994724        2.7872090240        6.7261487193
  H        21.0133005271        1.6673017079        6.3463502887
  O        17.8338988393        0.3863320373        4.6968012437
  H        17.9196067180       -0.6660827163        4.6030273456
  H        17.9550724696        0.4339041358        5.6852880199
  O        14.8037363546        5.8345399980        7.5514801205
  H        15.6239127057        5.8276857016        6.9470800665
  H        14.5664494054        6.8719071104        7.4694476573
  O        10.9267847286        1.5256091462        5.4708728666
  H        11.0562523784        0.5113605443        5.4993080523
  H        10.1931312010        1.6248076318        4.8205132753
  O        24.2007195840        4.4822078210        9.1360462080
  H        23.9994828224        4.3188914128        8.1881190985
  H        24.2527841734        5.4703077250        9.1977112142
  O         9.3628897931        4.6738503917        7.0766144112
  H         9.1240640624        4.9475240314        7.9733474060
  H         8.7077496055        4.8596521468        6.3096892808
  O        11.6778186788        8.1243431851        6.7980262461
  H        12.2159707073        8.9832765005        6.8263161499
  H        11.8951985089        7.0817537461        6.5506107988
  O        16.4997583495        5.9206827096        5.8326427670
  H        17.4787027262        5.7492619912        5.5012023366
  H        16.3790744213        6.9232304220        5.5186356530
  O        12.7522278762       -0.7559581132        7.8369568585
  H        11.8521711010       -0.7499599722        8.2764719869
  H        13.3683706425       -0.8071708360        8.6627250392
  O        19.3818302636        2.6485199222        9.1036201730
  H        19.3173329608        1.6481177665        8.9754378777
  H        20.3532561151        2.7183552719        9.2856142809
  O        20.3195452622        8.1644601870        5.4684740784
  H        20.0242202018        8.1302576502        4.4956643484
  H        20.6155837914        9.1140761434        5.4882433191
  O        14.4207934018        7.0168509954        3.0803040421
  H        15.2127463047        6.9969741637        2.5217292713
  H        14.1181736657        8.0388572516        3.0565866506
  O        11.3758241533        1.5344557354        8.8501726358
  H        10.9745442861        1.5565298699        9.7440511906
  H        10.6351023760        1.5465391098        8.1869940844
  O        14.2695584236        2.6355544812       10.9063945481
  H        14.2570232282        1.6127003486       11.0435018294
  H        15.2044926983        2.8497790962       10.9186809091
  O        16.2196047726        3.6474742829        9.1216988576
  H        17.0143485604        3.9127775091        9.5478109765
  H        15.7276821692        4.5326512503        9.2123056943
  O        14.2519041418        5.6724021722       10.7424084130
  H        14.1226255720        4.7363336424       10.9542458984
  H        14.8819915434        5.8152513297       11.4333295940
  O        21.4771701075        4.1638694342        9.7758778579
  H        21.2855778307        4.3549152451        8.7766061536
  H        22.3178870163        4.6785308595        9.8396329046
     166
 i =      214, time =       64.200, E =     -1044.1968438297
  C        27.8125627397        5.7604549392        6.2660104503
  O        27.8078895396        6.9541817433        6.6676194661
  O        28.7497162599        5.0353334706        5.7063288435
  C        26.4658733804        4.9268925434        6.5419948256
  H        26.7139939965        4.0087510119        5.9076845693
  H        26.4361131282        4.6946423287        7.5545712947
  C        25.4171378402        5.8804105378        5.9458500607
  H        24.4746117007        5.8379195419        6.4371286585
  H        25.7162744586        6.9289478676        6.1448432684
  C        25.3132109070        5.7471735127        4.4283876548
  H        26.3247599774        5.4796678424        4.2075472485
  C        25.1221460541        6.9165059351        3.1670131148
  O        24.8618385457        8.1396582529        3.2043548879
  O        25.3273832206        6.0650080738        2.2440423627
  C        24.5039278608        4.5328340557        3.8983324373
  H        24.5587926018        4.5752132272        2.8192346558
  H        24.9426229013        3.6730515275        4.3333964842
  C        22.9411932749        4.6247864546        4.2637039747
  H        22.6354311567        5.7369234374        4.1132407024
  C        22.8797713587        4.3771313558        5.8957307571
  O        21.9763041170        4.7991204672        6.6964266763
  O        23.8077386405        3.6236826970        6.3121135671
  C        21.9443879816        3.7233704266        3.3600440157
  H        22.3494669370        3.3736159500        2.4114147042
  H        21.8268196684        2.7900259222        3.9589249483
  C        20.5823027007        4.5849415822        3.2086511976
  H        20.4174034661        4.7407617101        4.2892683031
  C        20.8933101308        5.8475478920        2.3710688279
  O        21.4688237045        5.7968325487        1.2727239197
  O        20.2495869188        6.9901676923        2.6539425995
  C        19.0815485480        4.6708063230        2.7075328536
  H        19.0423892084        4.7786389490        1.6153516028
  H        18.7965997253        5.7424098237        3.2113419737
  C        18.2834154606        3.4474643537        3.2545305508
  H        18.8604930460        2.6380011917        2.9338347924
  C        18.4158431176        3.6355518149        4.8269846466
  O        18.2262805455        4.7562307691        5.3306469167
  O        18.6259817300        2.7124846054        5.7025621178
  C        16.7849272529        3.0462432160        3.1804862974
  H        16.5057232336        2.6246602238        2.2410782764
  H        16.5680433499        2.6147456357        4.1181773228
  C        16.0269351110        4.5280957289        3.0991335098
  H        16.6548450651        5.4065678778        3.3355690287
  C        15.8791161391        4.7273671302        1.5396166980
  O        16.4217200609        5.7933374213        1.0903909684
  O        15.4681161259        3.8374244177        0.6946897376
  C        14.8779604930        4.5770250814        4.0497442479
  H        15.3658399417        4.4264965584        5.0399366731
  H        14.5877718256        5.6732355361        4.1855223451
  C        14.4301447947        1.6121703197        3.5853654171
  O        14.5269672807        1.6036368677        2.4298160422
  O        14.4260186119        1.5221894114        4.7522555218
  C        13.8476215969        3.6993068653        3.5556601457
  H        13.8600312432        3.5456122205        2.4489096977
  C        12.4210103268        3.5407479647        3.9330697748
  H        12.2087196793        2.6847100472        3.3768216885
  H        11.9414698728        3.1203780904        4.8668223050
  C        11.6155977872        4.6769881606        3.3916559171
  H        11.7162937133        4.7720718023        2.2371008552
  C        11.9966495114        5.8792079437        4.0052082741
  O        12.5751755427        5.8232090919        5.1943029455
  O        11.6119124581        6.9533622296        3.4980764776
  C        10.1101555796        4.6482151935        3.6088949847
  H         9.7503355345        4.5988640548        4.6318584433
  H         9.8293265196        5.6583578945        3.2847279944
  C         9.4433057369        3.6851089919        2.6026980101
  H         9.8110099619        2.7319792465        2.9312320346
  C         9.9147034944        3.7307955749        1.1164932331
  O         9.6638183910        2.7265764805        0.3385547080
  O        10.6493857936        4.6892914616        0.7710937878
  C         7.8642357919        3.6137910999        2.6433725372
  H         7.3290390170        4.2427427023        1.9503462894
  H         7.7402357482        2.5901750786        2.4413034356
  C         7.2396141699        3.9327204693        4.0268809766
  H         7.8143604171        3.4379662571        4.8328977051
  C         7.3287875019        5.4867995821        4.1803083356
  O         6.9659974248        5.8819254230        3.0696390656
  O         7.6961105593        5.8321326497        5.3372271116
  C         5.6925840797        3.7009337801        4.1752045350
  H         5.2677643007        3.9736570063        3.2029762693
  H         5.3673989269        4.2963011601        5.0557268881
  C         5.2230799656        2.1740800051        4.3431862478
  H         6.0823379993        1.6337886964        3.8187270042
  C         5.4684484961        1.6454993239        5.8581477069
  O         5.8594098983        2.7026651033        6.6209549958
  O         5.2833907886        0.4050109207        6.0184332737
  C         3.8300869418        1.6105127919        3.8125636846
  H         3.9235141505        1.5298581395        2.6775001014
  H         3.8581877603        0.4788472374        4.1288540949
  C         2.7483174687        2.7897639122        4.0350961839
  H         3.2774625656        3.7104466435        3.7977211321
  C         1.5642195304        2.8814395957        3.1013948436
  O         1.9119986304        3.3089642450        1.9566940460
  O         0.3262920252        2.7455437325        3.4422099143
  C         2.2559234155        2.7533715218        5.5321044929
  H         2.5840589372        1.5972241288        5.8809599404
  H         2.6687157347        3.5384416423        6.1876739636
  H         1.1338850156        2.7111668356        5.3828804372
 Cu        19.9155271574        4.0608847811        6.9636234337
 Pb        13.3764661061        4.0690011758        6.4031463986
  O        20.7638047350        7.0244471111       10.4276163790
  H        20.6950409423        6.0663772182       10.4164010723
  H        21.1980067886        7.0042984732       11.3394012198
  O        18.4027329182        4.7264180832        9.4620251901
  H        19.4112995660        4.7072562456        9.4636866715
  H        18.2381550248        5.7096326510        9.7278464905
  O        15.0309047215        1.5424382921        7.6571554523
  H        14.9384431743        1.6388687937        8.6697032270
  H        15.1933856045        0.5122110927        7.6193151006
  O        12.2787453826        5.9177855654        8.4141488444
  H        11.9691797449        5.8086917981        9.3595984934
  H        12.2633661449        6.9386510028        8.2959746458
  O        19.3202112000        5.8867733584        7.0019270886
  H        19.1834614463        5.7230474449        7.9559354814
  H        19.5857384357        6.8962679680        6.9687210319
  O        21.1810555173        2.6855292575        6.5451371660
  H        22.1738372163        2.7845433589        6.7218632523
  H        21.0174178898        1.6672199064        6.3590199198
  O        17.8311604238        0.3869262997        4.6928283530
  H        17.9095467114       -0.6652282198        4.6076733957
  H        17.9659016952        0.4271011581        5.6863418665
  O        14.8040665913        5.8360016338        7.5491586916
  H        15.6247039210        5.8258437895        6.9526963950
  H        14.5644183661        6.8680336911        7.4680297215
  O        10.9236364403        1.5298408301        5.4755568423
  H        11.0533707368        0.5115304239        5.5088184195
  H        10.1944323573        1.6239704838        4.8238743121
  O        24.2013022957        4.4808166047        9.1343199184
  H        23.9969437370        4.3239847508        8.1887799710
  H        24.2630587065        5.4711636995        9.1950896996
  O         9.3633500005        4.6762076205        7.0785932094
  H         9.1208529891        4.9594009523        7.9851109122
  H         8.6989314197        4.8493285668        6.3140188867
  O        11.6766670340        8.1224537390        6.8010418289
  H        12.2127699504        8.9854324709        6.8238235378
  H        11.8972075035        7.0815172470        6.5469493568
  O        16.4992313316        5.9190610321        5.8334838788
  H        17.4706292229        5.7554793598        5.4983478463
  H        16.3740393725        6.9303457413        5.5148032867
  O        12.7556727663       -0.7580178248        7.8387664383
  H        11.8548884158       -0.7530296661        8.2941705470
  H        13.3723228569       -0.8023920294        8.6637043703
  O        19.3845096834        2.6471392275        9.1023316785
  H        19.3084899980        1.6440805483        8.9801214172
  H        20.3484825755        2.7169434381        9.2942220923
  O        20.3176105363        8.1623818373        5.4702210045
  H        20.0325827797        8.1271241020        4.4967406651
  H        20.6120381192        9.1015125188        5.4930186141
  O        14.4245333119        7.0173897662        3.0780556847
  H        15.2076596881        7.0056036943        2.5202251450
  H        14.1119196141        8.0449648277        3.0436368035
  O        11.3720238553        1.5321207899        8.8489011763
  H        10.9540013393        1.5611703803        9.7405472690
  H        10.6403143505        1.5430421078        8.1887011370
  O        14.2689715259        2.6347322636       10.9113569713
  H        14.2635061351        1.6119492015       11.0541557818
  H        15.2072610874        2.8472278682       10.9221323370
  O        16.2181372840        3.6475056466        9.1206798238
  H        17.0082337346        3.9089857373        9.5530184966
  H        15.7363441119        4.5289756591        9.2133465954
  O        14.2520518540        5.6689165926       10.7450571592
  H        14.1309673535        4.7354838955       10.9624748138
  H        14.8799795416        5.8184221288       11.4238241539
  O        21.4773112172        4.1659295964        9.7775803949
  H        21.2838349283        4.3624112619        8.7798391832
  H        22.3291248726        4.6704041269        9.8484163740
     166
 i =      215, time =       64.500, E =     -1044.1991913441
  C        27.8158329906        5.7570044650        6.2630592990
  O        27.8051452546        6.9536110112        6.6661148919
  O        28.7546630270        5.0323818169        5.7095394897
  C        26.4670229351        4.9261726539        6.5408056163
  H        26.7150551311        4.0062096988        5.9036169618
  H        26.4432218089        4.6874600911        7.5527876404
  C        25.4191932701        5.8795493043        5.9472085871
  H        24.4794934608        5.8269643281        6.4406864583
  H        25.7182202499        6.9223787062        6.1398095884
  C        25.3116794608        5.7444491335        4.4291973602
  H        26.3181558110        5.4924003793        4.2065721707
  C        25.1231784099        6.9214509671        3.1634991543
  O        24.8652641096        8.1398278603        3.2006306464
  O        25.3256880419        6.0649568160        2.2468907190
  C        24.5031444564        4.5320791184        3.8972876707
  H        24.5594416476        4.5700892229        2.8263003655
  H        24.9462287345        3.6653054599        4.3400247870
  C        22.9404099940        4.6221028044        4.2613275804
  H        22.6302562671        5.7335609169        4.1169021673
  C        22.8834145342        4.3741068127        5.8953793678
  O        21.9759293017        4.7974455355        6.6961069363
  O        23.8140592213        3.6248371540        6.3126688694
  C        21.9467629526        3.7258450505        3.3597702469
  H        22.3468044883        3.3763408942        2.4162105599
  H        21.8238473760        2.7828030780        3.9490468470
  C        20.5836833698        4.5863724646        3.2076404105
  H        20.4134399538        4.7507154059        4.2893451489
  C        20.8931378057        5.8449158171        2.3693189312
  O        21.4717401895        5.7955838332        1.2737924492
  O        20.2491185169        6.9894415443        2.6550810695
  C        19.0815705218        4.6701000774        2.7076705218
  H        19.0417474159        4.7787939644        1.6116746638
  H        18.8003342781        5.7410301047        3.2071938267
  C        18.2790130962        3.4468698522        3.2565784641
  H        18.8533736174        2.6351000345        2.9409313620
  C        18.4137547764        3.6351908262        4.8303302614
  O        18.2254221543        4.7596181546        5.3283395453
  O        18.6270803715        2.7123494939        5.7003326003
  C        16.7849818403        3.0468346975        3.1786057134
  H        16.4984972772        2.6198985259        2.2341865040
  H        16.5707106145        2.6097633996        4.1171479968
  C        16.0247606267        4.5305001067        3.0963895281
  H        16.6549491451        5.4072041830        3.3300709217
  C        15.8801507771        4.7294882876        1.5380404209
  O        16.4225705644        5.7935186852        1.0841586046
  O        15.4690991918        3.8345430401        0.6982278925
  C        14.8781460587        4.5798549340        4.0519055634
  H        15.3644313582        4.4250966193        5.0396300652
  H        14.5867106568        5.6658945064        4.1885078768
  C        14.4325090899        1.6148998391        3.5792193147
  O        14.5288579281        1.5998795815        2.4265346562
  O        14.4261240476        1.5227907012        4.7504939872
  C        13.8453382448        3.7042480441        3.5532294209
  H        13.8597726002        3.5520214117        2.4375721150
  C        12.4213719309        3.5398518860        3.9329493361
  H        12.2088917685        2.6915607115        3.3785919849
  H        11.9516466808        3.1126458787        4.8685349073
  C        11.6118542494        4.6790354366        3.3904437582
  H        11.7187928702        4.7737487946        2.2378979955
  C        11.9989985890        5.8768858490        4.0031344959
  O        12.5791355130        5.8272914110        5.1935388476
  O        11.6122911569        6.9540945668        3.4986328530
  C        10.1092704879        4.6498961004        3.6085094735
  H         9.7571567753        4.5968379379        4.6324118297
  H         9.8259511226        5.6565342703        3.2899787243
  C         9.4409901846        3.6834230356        2.6020939222
  H         9.8070328357        2.7292822584        2.9347359388
  C         9.9136727462        3.7294864389        1.1156848864
  O         9.6638161645        2.7255789798        0.3370324140
  O        10.6535703224        4.6860431572        0.7717416864
  C         7.8624416513        3.6152019017        2.6430272917
  H         7.3236270165        4.2362667148        1.9551693371
  H         7.7452433231        2.5861375168        2.4489685151
  C         7.2394511814        3.9322177968        4.0250361430
  H         7.8037313297        3.4459912901        4.8237409243
  C         7.3304592283        5.4846826325        4.1807262803
  O         6.9665994140        5.8837506880        3.0697475396
  O         7.6962697439        5.8312452088        5.3364411113
  C         5.6922658007        3.7008861711        4.1760478177
  H         5.2665761338        3.9725088749        3.2044229648
  H         5.3661024814        4.2940343586        5.0604451422
  C         5.2232947090        2.1699408069        4.3426201784
  H         6.0828499906        1.6383627451        3.8226775993
  C         5.4701260997        1.6455320959        5.8563458904
  O         5.8572308746        2.7010651406        6.6225898244
  O         5.2848379481        0.4060963339        6.0184225732
  C         3.8264902314        1.6116872339        3.8122158898
  H         3.9263037222        1.5308600085        2.6678372934
  H         3.8503745932        0.4843345209        4.1371671110
  C         2.7482962714        2.7881632661        4.0334553931
  H         3.2770348521        3.7160028659        3.8049069895
  C         1.5639621481        2.8813832370        3.1017713215
  O         1.9106141596        3.3081348681        1.9537707671
  O         0.3231402347        2.7475814446        3.4384876093
  C         2.2548393196        2.7527967471        5.5285101328
  H         2.5785504007        1.5946846852        5.8781271897
  H         2.6792719175        3.5286773548        6.1730192951
  H         1.1349477619        2.7093740746        5.3825353745
 Cu        19.9153740688        4.0586365031        6.9621041632
 Pb        13.3764894112        4.0700813052        6.4029660755
  O        20.7627711917        7.0235018976       10.4281230035
  H        20.6862151624        6.0686327143       10.4012448735
  H        21.1949501203        7.0073857178       11.3395960537
  O        18.3994518548        4.7322761716        9.4665913526
  H        19.4081461446        4.7060394999        9.4775559646
  H        18.2334238802        5.7123971328        9.7354068050
  O        15.0321262076        1.5478806825        7.6568192852
  H        14.9379290951        1.6460291459        8.6697304074
  H        15.1953477701        0.5059115417        7.6208154464
  O        12.2796147126        5.9219559872        8.4156420904
  H        11.9605924353        5.8027054631        9.3631276092
  H        12.2645893045        6.9453124234        8.3004534017
  O        19.3184634978        5.8845415646        7.0026324129
  H        19.1635464212        5.7366974998        7.9632837661
  H        19.5818059244        6.8961757977        6.9712343250
  O        21.1816665388        2.6855565518        6.5417550593
  H        22.1646172125        2.7798180421        6.7173816795
  H        21.0226780496        1.6698108059        6.3724739268
  O        17.8281791176        0.3880353956        4.6890354978
  H        17.9012754525       -0.6657079994        4.6147459976
  H        17.9754937593        0.4221157192        5.6884360956
  O        14.8045020423        5.8375659379        7.5465342471
  H        15.6258054080        5.8241589221        6.9572701105
  H        14.5612962043        6.8682354710        7.4688997627
  O        10.9208210515        1.5339562696        5.4795642338
  H        11.0505294780        0.5095714164        5.5171380056
  H        10.1978296343        1.6209969731        4.8294358701
  O        24.2019519617        4.4799908041        9.1330257265
  H        23.9959301239        4.3303792761        8.1890050826
  H        24.2763928726        5.4739526657        9.1956286772
  O         9.3643817950        4.6783755293        7.0810414293
  H         9.1174169381        4.9701692763        7.9971903587
  H         8.6897131079        4.8375856866        6.3224652904
  O        11.6755997342        8.1207480839        6.8039489369
  H        12.2110910701        8.9864721862        6.8194390108
  H        11.8985893391        7.0812826022        6.5425710812
  O        16.4985530913        5.9170499560        5.8338519274
  H        17.4626010982        5.7628502474        5.4961927352
  H        16.3686450266        6.9346875499        5.5119723993
  O        12.7587632544       -0.7593123000        7.8407186202
  H        11.8586368765       -0.7568131817        8.3085545139
  H        13.3718365248       -0.7942814770        8.6627651564
  O        19.3865059662        2.6460385051        9.1011971598
  H        19.2993763805        1.6393687999        8.9818895857
  H        20.3441499160        2.7161962390        9.3021151403
  O        20.3158350278        8.1603107510        5.4715256441
  H        20.0423964784        8.1221740806        4.4962126102
  H        20.6079737044        9.0891812344        5.4974617930
  O        14.4281968981        7.0177602937        3.0759254228
  H        15.2059093158        7.0141164500        2.5179035946
  H        14.1048645616        8.0512228672        3.0300917278
  O        11.3684931339        1.5298942749        8.8471633237
  H        10.9335598962        1.5642993515        9.7365150456
  H        10.6441301218        1.5408805892        8.1912812370
  O        14.2690551526        2.6331277393       10.9163188192
  H        14.2726952639        1.6131792986       11.0635844284
  H        15.2112841775        2.8443845925       10.9247910348
  O        16.2168895558        3.6479908811        9.1196066006
  H        17.0058033997        3.9073247566        9.5603121749
  H        15.7426089295        4.5268954863        9.2153842290
  O        14.2518340200        5.6659915134       10.7479707252
  H        14.1402015996        4.7319864358       10.9708435546
  H        14.8804964766        5.8259083443       11.4167273108
  O        21.4774048056        4.1683931620        9.7792376828
  H        21.2809813112        4.3697091916        8.7845660454
  H        22.3404124810        4.6634595809        9.8577546845
     166
 i =      216, time =       64.800, E =     -1044.2029756845
  C        27.8187404356        5.7540319911        6.2611304994
  O        27.8027421786        6.9531019481        6.6650130346
  O        28.7588906017        5.0292263934        5.7127117669
  C        26.4681512114        4.9247629675        6.5394293974
  H        26.7143998437        4.0043827042        5.9005869992
  H        26.4507431322        4.6787792441        7.5505199453
  C        25.4205344148        5.8787643678        5.9489716157
  H        24.4817513914        5.8146156759        6.4455339670
  H        25.7219636280        6.9181152279        6.1380783641
  C        25.3109470649        5.7418399612        4.4301468807
  H        26.3136592750        5.5042392348        4.2029201147
  C        25.1248472421        6.9269353388        3.1598000036
  O        24.8685176584        8.1396499880        3.1970299385
  O        25.3240316368        6.0640914381        2.2491054103
  C        24.5017518006        4.5313643706        3.8971403179
  H        24.5601301960        4.5644376287        2.8315964374
  H        24.9511612018        3.6585407772        4.3473734292
  C        22.9395294953        4.6191318781        4.2592442394
  H        22.6264664646        5.7297884770        4.1193852888
  C        22.8866248508        4.3713866699        5.8949577994
  O        21.9757605678        4.7958407800        6.6960279984
  O        23.8203711398        3.6260777866        6.3132608136
  C        21.9491617638        3.7281606620        3.3587581929
  H        22.3459642979        3.3809113018        2.4202532558
  H        21.8207126526        2.7771808308        3.9384067522
  C        20.5854780342        4.5874538453        3.2065239716
  H        20.4093981318        4.7583866546        4.2929109143
  C        20.8931247575        5.8428492723        2.3682660647
  O        21.4744391581        5.7947009857        1.2752891415
  O        20.2487098537        6.9891588718        2.6560926312
  C        19.0808976907        4.6693355404        2.7079192770
  H        19.0408160219        4.7744118835        1.6068856460
  H        18.8053183932        5.7364661867        3.2009882741
  C        18.2737795486        3.4474285710        3.2589968720
  H        18.8460659846        2.6320154015        2.9463060734
  C        18.4119666925        3.6352322243        4.8339320595
  O        18.2251088549        4.7632554813        5.3259364906
  O        18.6284006614        2.7123714705        5.6984671186
  C        16.7854319649        3.0482997677        3.1763455671
  H        16.4896121285        2.6164085924        2.2289727296
  H        16.5732196301        2.6035689890        4.1167997400
  C        16.0219069735        4.5328792926        3.0936879175
  H        16.6556857761        5.4070074688        3.3235089478
  C        15.8815605501        4.7307767488        1.5362814337
  O        16.4236015950        5.7943013419        1.0778858881
  O        15.4707055908        3.8324978664        0.7019501712
  C        14.8779576127        4.5824589541        4.0536016327
  H        15.3647646603        4.4236504849        5.0383752455
  H        14.5855451188        5.6565681657        4.1914945218
  C        14.4341257455        1.6176993364        3.5736701332
  O        14.5312739131        1.5957951667        2.4228851512
  O        14.4268233896        1.5236006142        4.7482619823
  C        13.8434468379        3.7086677816        3.5514860998
  H        13.8610182764        3.5581742796        2.4306295759
  C        12.4221221657        3.5390921162        3.9330916674
  H        12.2060710868        2.6969787415        3.3782470244
  H        11.9614116781        3.1031036321        4.8733622962
  C        11.6081712950        4.6804734014        3.3892234057
  H        11.7262966101        4.7758030558        2.2404423215
  C        12.0010263785        5.8746818251        4.0016338136
  O        12.5827992836        5.8314096209        5.1929511186
  O        11.6124634375        6.9555805974        3.4993024922
  C        10.1082254703        4.6511830375        3.6077966969
  H         9.7613585374        4.5927000321        4.6319257573
  H         9.8240817530        5.6585571184        3.2966623819
  C         9.4387877036        3.6814754672        2.6006903793
  H         9.8021202237        2.7247023318        2.9397811564
  C         9.9130397937        3.7281149975        1.1153800282
  O         9.6636494906        2.7237834039        0.3350862626
  O        10.6574194107        4.6828831812        0.7718988357
  C         7.8607685678        3.6171464595        2.6430038401
  H         7.3177418597        4.2302606223        1.9576854369
  H         7.7473286359        2.5854909935        2.4562360821
  C         7.2396287999        3.9324972155        4.0231503915
  H         7.7935135367        3.4531267567        4.8184873408
  C         7.3319253296        5.4828713638        4.1811644756
  O         6.9671062658        5.8855596684        3.0695647957
  O         7.6967388869        5.8309972261        5.3361788044
  C         5.6918377162        3.7002260501        4.1766084995
  H         5.2655099512        3.9708321917        3.2078545059
  H         5.3683866562        4.2902596354        5.0627744181
  C         5.2226046261        2.1660727227        4.3429260995
  H         6.0843786790        1.6423578755        3.8241345981
  C         5.4721197427        1.6456385467        5.8543653262
  O         5.8551693627        2.6993759837        6.6244851262
  O         5.2856727518        0.4072854316        6.0188322591
  C         3.8225925209        1.6126323797        3.8115929050
  H         3.9299266421        1.5340698550        2.6635266990
  H         3.8428508987        0.4896209380        4.1441470021
  C         2.7482875359        2.7862071884        4.0323087432
  H         3.2748931007        3.7190693353        3.8127254726
  C         1.5639300952        2.8808236279        3.1018188154
  O         1.9089672012        3.3081926630        1.9510365097
  O         0.3207275315        2.7492515601        3.4349665203
  C         2.2536845411        2.7524647738        5.5253720544
  H         2.5757762413        1.5933291072        5.8764058983
  H         2.6921774860        3.5212704884        6.1582245513
  H         1.1390999741        2.7107550339        5.3849046381
 Cu        19.9152866681        4.0564719022        6.9605682829
 Pb        13.3765523010        4.0714469506        6.4028640290
  O        20.7620048903        7.0221117495       10.4285960985
  H        20.6785395910        6.0692940885       10.3854784914
  H        21.1912832636        7.0101296234       11.3370928227
  O        18.3963263823        4.7381642012        9.4712325541
  H        19.4048108240        4.7047187362        9.4914638344
  H        18.2307091904        5.7113706295        9.7413426979
  O        15.0338279013        1.5528807611        7.6559988497
  H        14.9379463737        1.6515903474        8.6662360111
  H        15.1955468927        0.4991952162        7.6229585269
  O        12.2804214321        5.9259749697        8.4169342486
  H        11.9519642011        5.7981962547        9.3647209672
  H        12.2654085161        6.9505580353        8.3060325505
  O        19.3165218153        5.8816388571        7.0032023831
  H        19.1443723822        5.7499417748        7.9710202610
  H        19.5773242177        6.8966644260        6.9741447654
  O        21.1818237469        2.6848913028        6.5382041995
  H        22.1540304225        2.7758268068        6.7124060450
  H        21.0267761490        1.6728971972        6.3848546025
  O        17.8248954978        0.3895529030        4.6851445766
  H        17.8968982319       -0.6699611662        4.6200519767
  H        17.9883028985        0.4171897256        5.6900585925
  O        14.8043224700        5.8386656859        7.5440988998
  H        15.6279143682        5.8249326252        6.9623678702
  H        14.5585773579        6.8710222017        7.4702062296
  O        10.9176911223        1.5383633943        5.4833960865
  H        11.0471668436        0.5047843422        5.5241481352
  H        10.2035473820        1.6171488325        4.8317905884
  O        24.2019976310        4.4795009189        9.1326366436
  H        23.9964872502        4.3361000613        8.1908634818
  H        24.2905407388        5.4750085033        9.1991164151
  O         9.3656504759        4.6802580938        7.0833618914
  H         9.1130487330        4.9798288244        8.0076397681
  H         8.6811195777        4.8263457521        6.3331078999
  O        11.6748079437        8.1191403760        6.8069464195
  H        12.2088917824        8.9890396161        6.8160324580
  H        11.9025295934        7.0827376039        6.5374896538
  O        16.4971511835        5.9156941559        5.8336774677
  H        17.4549831459        5.7696280236        5.4939694383
  H        16.3630357828        6.9366354596        5.5100013703
  O        12.7617498539       -0.7616619434        7.8430527480
  H        11.8660543665       -0.7609021191        8.3246006873
  H        13.3690794011       -0.7876914376        8.6601713300
  O        19.3886441944        2.6449322012        9.1004218808
  H        19.2901974212        1.6351501810        8.9819530757
  H        20.3376740645        2.7143787406        9.3103161396
  O        20.3148876265        8.1576950975        5.4722663648
  H        20.0521829507        8.1162191032        4.4952080870
  H        20.6025108829        9.0784561360        5.5031677698
  O        14.4312710923        7.0182822657        3.0736915407
  H        15.2062299742        7.0203298207        2.5138762508
  H        14.0963002041        8.0559104046        3.0197461462
  O        11.3646369156        1.5282961222        8.8451263136
  H        10.9121391831        1.5665418666        9.7335931293
  H        10.6475311610        1.5381018403        8.1924631892
  O        14.2693037128        2.6315900065       10.9213423279
  H        14.2785791237        1.6160310249       11.0750724829
  H        15.2148921721        2.8400080493       10.9299705344
  O        16.2155718099        3.6486607621        9.1179975631
  H        17.0083980645        3.9057801886        9.5675315576
  H        15.7517367236        4.5282086960        9.2160234091
  O        14.2511059913        5.6631215503       10.7511257111
  H        14.1488821572        4.7268219236       10.9792350818
  H        14.8821326111        5.8343989749       11.4121398785
  O        21.4777075421        4.1705641866        9.7809192011
  H        21.2753969849        4.3747086650        8.7890293859
  H        22.3515666536        4.6552048757        9.8645045316
     166
 i =      217, time =       65.100, E =     -1044.2047175339
  C        27.8216229583        5.7508112977        6.2596164840
  O        27.8008045675        6.9528343140        6.6640882574
  O        28.7632453337        5.0256555313        5.7159559449
  C        26.4688885512        4.9228049141        6.5383427657
  H        26.7151238130        4.0028851510        5.8948277622
  H        26.4581430745        4.6711992644        7.5509454515
  C        25.4221639100        5.8775739298        5.9508008848
  H        24.4819545270        5.8013682115        6.4487832777
  H        25.7262291697        6.9138791001        6.1388490151
  C        25.3103431522        5.7389374099        4.4307691251
  H        26.3064200493        5.5156180379        4.1990496982
  C        25.1261037584        6.9318477318        3.1565099948
  O        24.8723314541        8.1397227585        3.1930059753
  O        25.3226578133        6.0628432803        2.2516309319
  C        24.5008129404        4.5306486011        3.8972861358
  H        24.5613631246        4.5572056808        2.8331714698
  H        24.9575118465        3.6504846272        4.3563897395
  C        22.9392462114        4.6162807060        4.2564244512
  H        22.6241408300        5.7250759407        4.1228646756
  C        22.8895014931        4.3696503904        5.8947541448
  O        21.9756748439        4.7948982457        6.6965983370
  O        23.8268219712        3.6277074759        6.3140004165
  C        21.9511127723        3.7307791533        3.3576748443
  H        22.3453243546        3.3875158222        2.4255930740
  H        21.8170138458        2.7736239040        3.9283708817
  C        20.5865377713        4.5880228848        3.2056595787
  H        20.4067419849        4.7657778083        4.2934522374
  C        20.8932547790        5.8418337873        2.3671116365
  O        21.4768423306        5.7936565066        1.2770398105
  O        20.2483632900        6.9886965277        2.6574549423
  C        19.0806962241        4.6686303737        2.7081117444
  H        19.0383471746        4.7681946088        1.6022737185
  H        18.8116543620        5.7319494934        3.1932642330
  C        18.2688579432        3.4474790117        3.2612041527
  H        18.8396506610        2.6282332863        2.9528023725
  C        18.4102466480        3.6347636440        4.8379782366
  O        18.2249371169        4.7673359834        5.3238758980
  O        18.6296583876        2.7125324471        5.6962164251
  C        16.7850029786        3.0504924711        3.1740943669
  H        16.4796818848        2.6135280029        2.2260462575
  H        16.5760534060        2.5991601532        4.1144559090
  C        16.0193180838        4.5350746555        3.0905630687
  H        16.6588828779        5.4050290277        3.3167395175
  C        15.8828574763        4.7313260067        1.5345484832
  O        16.4253245373        5.7956319601        1.0719026253
  O        15.4727297978        3.8308365639        0.7053101264
  C        14.8776688136        4.5854511059        4.0556734827
  H        15.3644554656        4.4209852964        5.0352052465
  H        14.5820613923        5.6494102791        4.1951740989
  C        14.4354415700        1.6196656398        3.5679813527
  O        14.5340625106        1.5921214002        2.4195916818
  O        14.4280286249        1.5248623797        4.7458580862
  C        13.8414939283        3.7128812816        3.5499591617
  H        13.8633874482        3.5644841761        2.4243598220
  C        12.4223781028        3.5385744106        3.9332738059
  H        12.2053403138        2.7029822841        3.3755950988
  H        11.9722803650        3.0975754783        4.8773067281
  C        11.6047569134        4.6821419292        3.3877333351
  H        11.7316579979        4.7777221836        2.2439895972
  C        12.0032191718        5.8721371862        4.0004758094
  O        12.5862864955        5.8354407016        5.1925204949
  O        11.6131915288        6.9573685248        3.5000021531
  C        10.1073512644        4.6522454539        3.6074312710
  H         9.7681100166        4.5876489469        4.6329117499
  H         9.8219633027        5.6599825042        3.3036455143
  C         9.4360413520        3.6793047110        2.5994764710
  H         9.7990361423        2.7215981898        2.9442982506
  C         9.9133928754        3.7271655216        1.1143354815
  O         9.6630692275        2.7225019539        0.3327832523
  O        10.6609105230        4.6800328544        0.7720878595
  C         7.8579771567        3.6195690071        2.6437502113
  H         7.3142093184        4.2222693666        1.9602488016
  H         7.7471011552        2.5846252047        2.4648515166
  C         7.2398709785        3.9333978133        4.0211808949
  H         7.7852794379        3.4624534014        4.8147884945
  C         7.3332171967        5.4819723760        4.1813120169
  O         6.9672527430        5.8879591626        3.0697313073
  O         7.6964595334        5.8300856591        5.3363859394
  C         5.6910225321        3.6995813135        4.1771447588
  H         5.2608978108        3.9691959714        3.2100547937
  H         5.3705501168        4.2856756009        5.0624950291
  C         5.2217623976        2.1619196269        4.3432717333
  H         6.0835642571        1.6458023665        3.8268540388
  C         5.4743348271        1.6462384379        5.8522455890
  O         5.8529545594        2.6975528512        6.6266853750
  O         5.2869183704        0.4088719880        6.0193867311
  C         3.8191582297        1.6137559781        3.8121630653
  H         3.9318271375        1.5378075431        2.6609918498
  H         3.8353084798        0.4945029998        4.1502853799
  C         2.7477133679        2.7834967396        4.0315222887
  H         3.2742134084        3.7206109427        3.8214198688
  C         1.5639490530        2.8809097099        3.1016348071
  O         1.9077402070        3.3078415905        1.9477526113
  O         0.3182584452        2.7507303280        3.4316624004
  C         2.2529074906        2.7509906142        5.5231404684
  H         2.5732221910        1.5933244772        5.8743589002
  H         2.7052404491        3.5142326927        6.1413169296
  H         1.1436703437        2.7110390136        5.3881788563
 Cu        19.9150237131        4.0543859393        6.9594191066
 Pb        13.3766911693        4.0726275423        6.4029840774
  O        20.7612344853        7.0209629032       10.4298360158
  H        20.6703223742        6.0666909719       10.3677697563
  H        21.1887164906        7.0123678823       11.3339005001
  O        18.3932664369        4.7435762101        9.4764585241
  H        19.3997809370        4.7038710250        9.5060789247
  H        18.2307324989        5.7097708939        9.7465804089
  O        15.0356377174        1.5571541785        7.6550363365
  H        14.9386943236        1.6565927277        8.6608699360
  H        15.1935256513        0.4922018486        7.6254151260
  O        12.2810727528        5.9302178132        8.4183274716
  H        11.9436450093        5.7941218100        9.3680259751
  H        12.2651912520        6.9574867010        8.3102317679
  O        19.3145362831        5.8782439213        7.0029737074
  H        19.1297321461        5.7642125672        7.9787548164
  H        19.5732252038        6.8966450427        6.9778826363
  O        21.1820087282        2.6844157326        6.5350667449
  H        22.1438779090        2.7737500787        6.7061333165
  H        21.0283022712        1.6773564707        6.3943597073
  O        17.8213278066        0.3909546981        4.6812010114
  H        17.8899436594       -0.6744611274        4.6261056291
  H        18.0018195380        0.4119953936        5.6892528191
  O        14.8043891267        5.8392331291        7.5418886569
  H        15.6305165433        5.8247539060        6.9671089313
  H        14.5584658658        6.8740025946        7.4719297515
  O        10.9141943779        1.5424116440        5.4870375251
  H        11.0435722547        0.4944814119        5.5303647882
  H        10.2090426755        1.6139019947        4.8351298601
  O        24.2018293232        4.4791412908        9.1329160434
  H        23.9978508953        4.3416231713        8.1917314848
  H        24.3042265535        5.4745240619        9.2006828264
  O         9.3674266551        4.6819553635        7.0851664922
  H         9.1087727245        4.9879022904        8.0163811914
  H         8.6715509526        4.8168311409        6.3443068717
  O        11.6740728401        8.1178301612        6.8107470003
  H        12.2078442794        8.9925590752        6.8162135436
  H        11.9071737026        7.0827148489        6.5273172179
  O        16.4953899617        5.9139850009        5.8338123749
  H        17.4496449457        5.7752718460        5.4907424153
  H        16.3573548607        6.9356042564        5.5097203019
  O        12.7657562410       -0.7644747642        7.8456679704
  H        11.8758076112       -0.7655759110        8.3400170384
  H        13.3673167719       -0.7833402710        8.6569827804
  O        19.3908791020        2.6442074087        9.0994343350
  H        19.2808658395        1.6307637610        8.9821221805
  H        20.3315389247        2.7117340729        9.3176372703
  O        20.3143415938        8.1547912950        5.4731604560
  H        20.0633001355        8.1101414513        4.4959323200
  H        20.5993091025        9.0685543156        5.5103008443
  O        14.4342449219        7.0185899423        3.0716006710
  H        15.2057049898        7.0238615173        2.5100199410
  H        14.0901528959        8.0601799052        3.0087986717
  O        11.3601142410        1.5264287060        8.8434357806
  H        10.8919926390        1.5702731222        9.7308216170
  H        10.6509894446        1.5361106150        8.1928165491
  O        14.2695446937        2.6300545384       10.9263679218
  H        14.2870058538        1.6213669247       11.0861715229
  H        15.2194537677        2.8356336787       10.9344703761
  O        16.2140421910        3.6493266599        9.1162841432
  H        17.0123057403        3.9044834373        9.5761000605
  H        15.7625166604        4.5283765546        9.2165773274
  O        14.2504137199        5.6602405171       10.7538461236
  H        14.1579622490        4.7219820483       10.9890210260
  H        14.8844499961        5.8455647416       11.4113171633
  O        21.4773429814        4.1723073456        9.7829162677
  H        21.2711335342        4.3804474453        8.7952714729
  H        22.3602700437        4.6457652386        9.8711196182
     166
 i =      218, time =       65.400, E =     -1044.2067949997
  C        27.8245769640        5.7474701209        6.2580170324
  O        27.7985694690        6.9528704580        6.6631881184
  O        28.7675680118        5.0222795076        5.7190352643
  C        26.4696772380        4.9203079842        6.5367157113
  H        26.7163587866        4.0024622093        5.8927388913
  H        26.4647671570        4.6650014709        7.5540712803
  C        25.4231482319        5.8761385105        5.9522334577
  H        24.4809924498        5.7867019939        6.4534138933
  H        25.7302533131        6.9114885283        6.1383322554
  C        25.3097112615        5.7369948895        4.4313903932
  H        26.3039231609        5.5279308125        4.1948980095
  C        25.1268146456        6.9367196585        3.1535653606
  O        24.8764056366        8.1401660137        3.1890058698
  O        25.3213007205        6.0620607949        2.2534555557
  C        24.4993770763        4.5298099040        3.8968334746
  H        24.5632983211        4.5508419615        2.8322072023
  H        24.9622491815        3.6447637639        4.3650983531
  C        22.9389474390        4.6135621551        4.2538880448
  H        22.6191638744        5.7178327318        4.1242038533
  C        22.8920985321        4.3680786340        5.8949780031
  O        21.9752727994        4.7940289559        6.6970391688
  O        23.8336641863        3.6303304931        6.3147184997
  C        21.9529590783        3.7329589847        3.3563987381
  H        22.3451675702        3.3948396008        2.4293986547
  H        21.8130374678        2.7728795703        3.9195992058
  C        20.5879107293        4.5878942715        3.2045334150
  H        20.4034097853        4.7751435150        4.2937603604
  C        20.8936452563        5.8410989356        2.3659781603
  O        21.4789938753        5.7929072034        1.2786075520
  O        20.2478765322        6.9883099547        2.6591698829
  C        19.0804286659        4.6683190304        2.7083165916
  H        19.0351305477        4.7599472862        1.5989472722
  H        18.8180959371        5.7253708202        3.1840870873
  C        18.2643781622        3.4475980695        3.2634739206
  H        18.8333653654        2.6255762218        2.9593820500
  C        18.4079444969        3.6333724608        4.8414464739
  O        18.2253725378        4.7709297569        5.3216636222
  O        18.6307266422        2.7122681187        5.6940541354
  C        16.7839429684        3.0518858495        3.1715333154
  H        16.4716930672        2.6121188015        2.2212069140
  H        16.5782876777        2.5928433170        4.1130628040
  C        16.0168614584        4.5374512423        3.0873439935
  H        16.6620253948        5.4033833131        3.3104953619
  C        15.8837684411        4.7319438674        1.5328476410
  O        16.4273620065        5.7967777259        1.0654672451
  O        15.4748087321        3.8288343264        0.7089733792
  C        14.8764436313        4.5880474247        4.0582134216
  H        15.3662515068        4.4198309896        5.0318485839
  H        14.5811734764        5.6447310663        4.1982281853
  C        14.4357810274        1.6213866501        3.5637315556
  O        14.5364593676        1.5885655452        2.4157644047
  O        14.4291468441        1.5264732020        4.7433663751
  C        13.8395913619        3.7171196035        3.5483793850
  H        13.8671879920        3.5693583260        2.4188468663
  C        12.4229034727        3.5384070764        3.9333375450
  H        12.2032186160        2.7041825109        3.3731247990
  H        11.9824357011        3.0920146749        4.8807225774
  C        11.6011220492        4.6832812854        3.3863275466
  H        11.7377977047        4.7789235555        2.2493919010
  C        12.0052590549        5.8699299381        3.9997183407
  O        12.5902102916        5.8393101301        5.1922103180
  O        11.6143910290        6.9599544649        3.5014877472
  C        10.1058330270        4.6540475746        3.6075024256
  H         9.7748051873        4.5837906433        4.6344630639
  H         9.8213459399        5.6639681352        3.3116895480
  C         9.4327914567        3.6774303569        2.5991226830
  H         9.7957980156        2.7174405615        2.9508207442
  C         9.9141807944        3.7253107409        1.1126099057
  O         9.6623653942        2.7207378474        0.3304643509
  O        10.6643560026        4.6766195484        0.7718321177
  C         7.8552727485        3.6220158209        2.6446843132
  H         7.3089879363        4.2188214478        1.9626816237
  H         7.7470423408        2.5846988009        2.4716239421
  C         7.2397578095        3.9336952264        4.0189533766
  H         7.7793380359        3.4690077997        4.8128420143
  C         7.3352056241        5.4805712098        4.1817547413
  O         6.9666066049        5.8906283359        3.0698666917
  O         7.6959325311        5.8297577432        5.3362156688
  C         5.6902380403        3.6985858511        4.1770243074
  H         5.2558781086        3.9659018883        3.2138937983
  H         5.3704691408        4.2792475826        5.0624110103
  C         5.2211901214        2.1576110266        4.3439693002
  H         6.0813127635        1.6509223616        3.8300998922
  C         5.4758585005        1.6460827202        5.8505633586
  O         5.8505774836        2.6962040874        6.6288407728
  O         5.2884240102        0.4106529656        6.0201764289
  C         3.8157250990        1.6142791177        3.8124858206
  H         3.9337636414        1.5415160963        2.6584520887
  H         3.8269218494        0.5000234764        4.1573095444
  C         2.7467968140        2.7812679225        4.0301056913
  H         3.2735138988        3.7209555079        3.8289613767
  C         1.5640222038        2.8803055725        3.1018632025
  O         1.9066605715        3.3071560916        1.9441022731
  O         0.3164144089        2.7519330511        3.4288431217
  C         2.2524921377        2.7498064177        5.5208618826
  H         2.5696589728        1.5932182681        5.8693554469
  H         2.7151161632        3.5061247723        6.1265617172
  H         1.1481010885        2.7123139076        5.3932001774
 Cu        19.9147282931        4.0524155112        6.9581416952
 Pb        13.3769994751        4.0738967447        6.4031583840
  O        20.7606195022        7.0204812899       10.4311957921
  H        20.6617855038        6.0614081049       10.3503779667
  H        21.1851840362        7.0128651757       11.3302903629
  O        18.3910975927        4.7487165408        9.4817531347
  H        19.3920828373        4.7013436092        9.5201574117
  H        18.2288693805        5.7105044803        9.7520993807
  O        15.0378504791        1.5615716121        7.6549470118
  H        14.9388122368        1.6615344712        8.6539076975
  H        15.1920885167        0.4867425535        7.6255947670
  O        12.2812411916        5.9341375455        8.4203334930
  H        11.9363070600        5.7885691487        9.3725130514
  H        12.2645372870        6.9640892927        8.3149020710
  O        19.3126246813        5.8748714727        7.0026586656
  H        19.1148122833        5.7781708164        7.9843984100
  H        19.5681375935        6.8966453227        6.9824287194
  O        21.1826515465        2.6841567860        6.5322313662
  H        22.1333965656        2.7690940909        6.7021902700
  H        21.0311713195        1.6811059790        6.4030886261
  O        17.8182026703        0.3930317325        4.6776453412
  H        17.8812013987       -0.6791157373        4.6312699548
  H        18.0146364040        0.4055987652        5.6884174884
  O        14.8046209224        5.8397904682        7.5401538820
  H        15.6321786539        5.8242981870        6.9720461063
  H        14.5583946005        6.8787755759        7.4734753203
  O        10.9108492956        1.5457005872        5.4897564143
  H        11.0438983307        0.4872137862        5.5371232086
  H        10.2118124068        1.6091303250        4.8349520861
  O        24.2018702560        4.4792636672        9.1331151866
  H        23.9989856682        4.3456037645        8.1913515700
  H        24.3168319139        5.4738608975        9.2026789148
  O         9.3687525290        4.6834857729        7.0874221644
  H         9.1051768382        4.9954128156        8.0227852703
  H         8.6654245758        4.8022946707        6.3555810366
  O        11.6731601858        8.1174637745        6.8145984199
  H        12.2083593203        8.9958569297        6.8156089037
  H        11.9102495388        7.0845993202        6.5178412600
  O        16.4933715087        5.9124099852        5.8344014389
  H        17.4442731196        5.7815040744        5.4886221454
  H        16.3516531672        6.9325748324        5.5102064877
  O        12.7699859678       -0.7678359813        7.8488620891
  H        11.8862177045       -0.7698306443        8.3550504483
  H        13.3675218711       -0.7811435021        8.6542816322
  O        19.3929147623        2.6436291176        9.0983165656
  H        19.2721593204        1.6261629721        8.9794204579
  H        20.3284415291        2.7113210931        9.3252368129
  O        20.3135855118        8.1513409208        5.4742037110
  H        20.0765723070        8.1052464698        4.4960123109
  H        20.5969467218        9.0603941923        5.5194585451
  O        14.4373926098        7.0188015442        3.0700108485
  H        15.2064943172        7.0260483776        2.5072722311
  H        14.0850704689        8.0620813711        2.9989270456
  O        11.3558527926        1.5249872867        8.8415670256
  H        10.8735201102        1.5732643858        9.7249456953
  H        10.6500207663        1.5336978603        8.1923954407
  O        14.2698380330        2.6287186420       10.9310283148
  H        14.2952740211        1.6286447656       11.0959304727
  H        15.2251350595        2.8318271143       10.9360320270
  O        16.2122542232        3.6498230835        9.1148265302
  H        17.0144798334        3.9033538194        9.5843739362
  H        15.7726604957        4.5287202895        9.2167470773
  O        14.2499489862        5.6576814706       10.7565603371
  H        14.1648634578        4.7173646380       10.9953670834
  H        14.8899603511        5.8587002434       11.4121418720
  O        21.4772973609        4.1740217021        9.7850819084
  H        21.2680235494        4.3896551950        8.7996288258
  H        22.3688807039        4.6345953688        9.8782199056
     166
 i =      219, time =       65.700, E =     -1044.2084694221
  C        27.8266107707        5.7442601915        6.2563960260
  O        27.7962019006        6.9537973023        6.6623613174
  O        28.7723946918        5.0191626278        5.7225763508
  C        26.4704201461        4.9184959489        6.5348596511
  H        26.7192260687        4.0000716987        5.8903873071
  H        26.4695845044        4.6589435314        7.5592639199
  C        25.4241505382        5.8745239629        5.9539206256
  H        24.4788326633        5.7750740243        6.4563439145
  H        25.7324132775        6.9101145826        6.1365584102
  C        25.3093287872        5.7348512485        4.4319760487
  H        26.3009732920        5.5399958615        4.1915018788
  C        25.1274802517        6.9412865926        3.1504492325
  O        24.8798678952        8.1413525629        3.1850363549
  O        25.3199165078        6.0617273372        2.2552536656
  C        24.4978286745        4.5288155742        3.8970283238
  H        24.5648789449        4.5420656571        2.8307022813
  H        24.9666675121        3.6385962804        4.3748147339
  C        22.9394148161        4.6110420829        4.2511838059
  H        22.6140498845        5.7087600333        4.1251803812
  C        22.8947620510        4.3658856587        5.8949574803
  O        21.9750213022        4.7932150627        6.6974359563
  O        23.8402419339        3.6328578188        6.3152181613
  C        21.9543786831        3.7343518741        3.3551860780
  H        22.3448248520        3.3999416985        2.4302234812
  H        21.8075583776        2.7727759908        3.9106750972
  C        20.5895673368        4.5884785861        3.2025358272
  H        20.4025509300        4.7854938804        4.2929178585
  C        20.8939772582        5.8409840400        2.3650563872
  O        21.4810099549        5.7922075271        1.2804759668
  O        20.2470355207        6.9875596547        2.6615187379
  C        19.0798485379        4.6685049524        2.7079082365
  H        19.0328045525        4.7500971897        1.5962471880
  H        18.8269616961        5.7169771436        3.1746967821
  C        18.2602113950        3.4480561150        3.2660343630
  H        18.8299057642        2.6222884450        2.9661450008
  C        18.4053191505        3.6318630361        4.8450602352
  O        18.2253723823        4.7744661677        5.3190666432
  O        18.6310656534        2.7117671315        5.6923252672
  C        16.7836515990        3.0533202410        3.1698101296
  H        16.4663855203        2.6101095725        2.2163882661
  H        16.5788405377        2.5874917613        4.1118870107
  C        16.0140949932        4.5397304592        3.0855429024
  H        16.6658867925        5.3995235385        3.3043463767
  C        15.8844251268        4.7326872504        1.5308694459
  O        16.4295253830        5.7973808111        1.0593787658
  O        15.4766500780        3.8261648006        0.7125826303
  C        14.8755005586        4.5911084539        4.0601679321
  H        15.3702526698        4.4175807662        5.0302107631
  H        14.5790825411        5.6420455533        4.2026445431
  C        14.4364279808        1.6223578716        3.5594943505
  O        14.5391217075        1.5849177722        2.4116998660
  O        14.4298246684        1.5280470006        4.7417713926
  C        13.8378419236        3.7215968013        3.5460618170
  H        13.8691926381        3.5740012666        2.4155993652
  C        12.4233634647        3.5389626886        3.9329585334
  H        12.1995523425        2.7031374652        3.3704074642
  H        11.9890782400        3.0873187446        4.8862361108
  C        11.5977048647        4.6850393096        3.3848134791
  H        11.7423730559        4.7772001674        2.2557433846
  C        12.0067903226        5.8682884058        3.9991772893
  O        12.5939881276        5.8430470351        5.1918471763
  O        11.6154691832        6.9620373785        3.5029219658
  C        10.1037307755        4.6552631553        3.6074263592
  H         9.7862550444        4.5797932929        4.6368539920
  H         9.8198794538        5.6690735681        3.3185310735
  C         9.4297493973        3.6755979231        2.5987749214
  H         9.7928297022        2.7122395334        2.9579827426
  C         9.9151884264        3.7228386750        1.1110587644
  O         9.6620776544        2.7191008471        0.3282311391
  O        10.6676050077        4.6728185138        0.7717046836
  C         7.8531844465        3.6235154760        2.6457381742
  H         7.3032590710        4.2153360775        1.9653379407
  H         7.7473281916        2.5826190225        2.4782512438
  C         7.2398917956        3.9334410208        4.0161596997
  H         7.7745743743        3.4763548007        4.8086320584
  C         7.3365106722        5.4787839185        4.1818483363
  O         6.9659251499        5.8935533438        3.0698028245
  O         7.6947866237        5.8298298643        5.3358525828
  C         5.6889541431        3.6975702584        4.1769734126
  H         5.2511145028        3.9627980352        3.2202294169
  H         5.3710916614        4.2734754269        5.0602164320
  C         5.2209342342        2.1532286430        4.3438950279
  H         6.0767501729        1.6563812844        3.8318978106
  C         5.4774517435        1.6450714355        5.8488534395
  O         5.8480226752        2.6937202579        6.6306428966
  O         5.2901444230        0.4118884054        6.0216163358
  C         3.8122240924        1.6145919392        3.8121026988
  H         3.9377610962        1.5459348687        2.6568295654
  H         3.8165819960        0.5045446141        4.1642878592
  C         2.7460066966        2.7792748713        4.0289034926
  H         3.2733983791        3.7214142466        3.8365603009
  C         1.5639296217        2.8798067749        3.1020738390
  O         1.9053104621        3.3061185000        1.9404941852
  O         0.3136137853        2.7532662257        3.4264250718
  C         2.2521498235        2.7483927456        5.5183352112
  H         2.5656345098        1.5977021871        5.8641759521
  H         2.7239682521        3.5013403584        6.1138792603
  H         1.1514230919        2.7136922374        5.3980654942
 Cu        19.9143191314        4.0507965413        6.9573271810
 Pb        13.3771715126        4.0751559309        6.4032995144
  O        20.7605056808        7.0195306354       10.4325168898
  H        20.6554858407        6.0527709574       10.3339369310
  H        21.1829923775        7.0128150610       11.3287755922
  O        18.3890847546        4.7539589451        9.4870399700
  H        19.3871044475        4.6992403188        9.5326835947
  H        18.2253790449        5.7135005805        9.7567927016
  O        15.0404430640        1.5658558697        7.6550778295
  H        14.9389566786        1.6653314429        8.6446724854
  H        15.1891367445        0.4803425917        7.6246779840
  O        12.2814068894        5.9378645367        8.4225606831
  H        11.9268829556        5.7839418613        9.3735548750
  H        12.2639550069        6.9698233931        8.3192500941
  O        19.3107674239        5.8714480406        7.0026610197
  H        19.0988207047        5.7924089407        7.9895438520
  H        19.5646252177        6.8951818495        6.9880973006
  O        21.1831402566        2.6843740218        6.5287021092
  H        22.1251715964        2.7633517284        6.6990993535
  H        21.0349602383        1.6828879368        6.4121534640
  O        17.8147479652        0.3947341489        4.6745088347
  H        17.8713966126       -0.6822922735        4.6360242294
  H        18.0273546683        0.3995366397        5.6855388205
  O        14.8049300418        5.8401503246        7.5382000739
  H        15.6361789497        5.8235985221        6.9753541291
  H        14.5584583738        6.8803806203        7.4726314207
  O        10.9082109078        1.5493380782        5.4923830977
  H        11.0441832694        0.4810950182        5.5460893332
  H        10.2137642438        1.6049995517        4.8315792263
  O        24.2016754274        4.4802162618        9.1341324131
  H        23.9994488190        4.3481845714        8.1906482322
  H        24.3310812049        5.4716058540        9.2039004641
  O         9.3699605749        4.6852644734        7.0892322089
  H         9.1004607161        5.0001927570        8.0271977232
  H         8.6612715538        4.7881714680        6.3666214385
  O        11.6719435698        8.1170947011        6.8185649563
  H        12.2106956823        8.9995442936        6.8154918364
  H        11.9121261481        7.0885318919        6.5097761209
  O        16.4916651226        5.9108526701        5.8351226630
  H        17.4388898701        5.7860012564        5.4854364469
  H        16.3468136894        6.9279825880        5.5104783464
  O        12.7735290354       -0.7711446124        7.8516900847
  H        11.8921258465       -0.7731080890        8.3683950916
  H        13.3684769991       -0.7767849262        8.6521915046
  O        19.3947718485        2.6432943056        9.0974495379
  H        19.2669256841        1.6214716379        8.9757727222
  H        20.3232365422        2.7106555830        9.3294798669
  O        20.3130105259        8.1475368332        5.4751632716
  H        20.0891197073        8.1000625401        4.4970191072
  H        20.5939400301        9.0537422214        5.5270609318
  O        14.4406516709        7.0191277312        3.0681276944
  H        15.2076864456        7.0271124154        2.5007687153
  H        14.0824877914        8.0614314390        2.9877044046
  O        11.3517281226        1.5239318183        8.8399800346
  H        10.8551518445        1.5768926727        9.7192928504
  H        10.6457596518        1.5333674028        8.1906243001
  O        14.2699579820        2.6277714875       10.9348092196
  H        14.3026373928        1.6333318411       11.1077358344
  H        15.2285923240        2.8275328024       10.9384482107
  O        16.2102482661        3.6502428008        9.1137914395
  H        17.0175751591        3.9001562418        9.5915010326
  H        15.7800408505        4.5289252686        9.2174200523
  O        14.2498672309        5.6549647496       10.7588359668
  H        14.1721974247        4.7128043291       11.0028003619
  H        14.8938787213        5.8697725347       11.4150587820
  O        21.4768868995        4.1761295134        9.7867822907
  H        21.2631695253        4.3955113078        8.8044607034
  H        22.3788667108        4.6236718093        9.8840264601
     166
 i =      220, time =       66.000, E =     -1044.2113123866
  C        27.8286789815        5.7404416964        6.2556366900
  O        27.7935824992        6.9546260240        6.6610331254
  O        28.7770522434        5.0157841831        5.7257449943
  C        26.4711500783        4.9163165277        6.5324008687
  H        26.7208893257        3.9971620499        5.8884953556
  H        26.4725549261        4.6491780441        7.5643305712
  C        25.4253315797        5.8725962421        5.9555047967
  H        24.4755735030        5.7624941021        6.4593335269
  H        25.7368946255        6.9099844114        6.1360683680
  C        25.3091378439        5.7336262619        4.4327239725
  H        26.3008388944        5.5522194919        4.1888395689
  C        25.1285845575        6.9460822408        3.1468518759
  O        24.8839325480        8.1421979525        3.1812445388
  O        25.3187827090        6.0615279269        2.2575781693
  C        24.4963730813        4.5277180385        3.8975762671
  H        24.5686971972        4.5334740918        2.8302007694
  H        24.9718216183        3.6321174759        4.3842075337
  C        22.9400315965        4.6084530457        4.2486769724
  H        22.6088981187        5.6986270480        4.1250034707
  C        22.8975579283        4.3643151466        5.8943054653
  O        21.9741182617        4.7929147939        6.6976797321
  O        23.8467829900        3.6350537797        6.3160210512
  C        21.9566647740        3.7355256300        3.3546402029
  H        22.3418301894        3.4043524987        2.4284461115
  H        21.8013225221        2.7745450733        3.9018702362
  C        20.5915297390        4.5896906793        3.2010058506
  H        20.4025874028        4.7903960677        4.2936215040
  C        20.8939606030        5.8407956542        2.3639910054
  O        21.4839698152        5.7915801757        1.2822351915
  O        20.2459278672        6.9872606384        2.6628973949
  C        19.0795606094        4.6685046429        2.7081049893
  H        19.0279415436        4.7424584871        1.5922828781
  H        18.8372797818        5.7052349487        3.1642305483
  C        18.2561658355        3.4485108487        3.2686142114
  H        18.8270201935        2.6180583139        2.9736804110
  C        18.4031808857        3.6304368250        4.8485157739
  O        18.2257841218        4.7776347523        5.3162370889
  O        18.6318550160        2.7115514420        5.6907313712
  C        16.7834799099        3.0540768980        3.1683952197
  H        16.4618529347        2.6095217284        2.2129882437
  H        16.5805785723        2.5848735171        4.1083167202
  C        16.0116495294        4.5418234966        3.0838549896
  H        16.6702518183        5.3948815555        3.2989114176
  C        15.8854775406        4.7332902546        1.5291135553
  O        16.4306837753        5.7982469784        1.0537193579
  O        15.4787186309        3.8232038984        0.7157909991
  C        14.8751103126        4.5944528693        4.0630349929
  H        15.3744566415        4.4169726149        5.0272170329
  H        14.5767707965        5.6384991832        4.2037477899
  C        14.4373366544        1.6234228075        3.5550601605
  O        14.5422698321        1.5814157794        2.4075899885
  O        14.4305669377        1.5304351480        4.7404187853
  C        13.8360852460        3.7248943114        3.5443320066
  H        13.8700582063        3.5803339001        2.4125848996
  C        12.4237186710        3.5390023414        3.9328128002
  H        12.1967070654        2.7017311913        3.3653763697
  H        11.9970508624        3.0806658093        4.8935014184
  C        11.5941893847        4.6860938876        3.3830343199
  H        11.7477203867        4.7740009477        2.2646885819
  C        12.0084496031        5.8668206213        3.9982618858
  O        12.5975407863        5.8461189032        5.1920704784
  O        11.6168365480        6.9646452933        3.5047922251
  C        10.1010931787        4.6565857874        3.6067526163
  H         9.7948050767        4.5746058471        4.6401423981
  H         9.8181434574        5.6726508800        3.3244620487
  C         9.4274247741        3.6740196495        2.5979943388
  H         9.7892865052        2.7062759723        2.9628779397
  C         9.9158850698        3.7201162141        1.1094975313
  O         9.6614860942        2.7174597793        0.3261285532
  O        10.6702606267        4.6691824268        0.7712454917
  C         7.8505173456        3.6251452306        2.6464536012
  H         7.2985983525        4.2132373357        1.9679624449
  H         7.7463886891        2.5792049754        2.4852860078
  C         7.2400327791        3.9329285375        4.0138570158
  H         7.7689620752        3.4849176520        4.8064354571
  C         7.3376252897        5.4771228109        4.1820135217
  O         6.9653770635        5.8967778724        3.0699261843
  O         7.6935315100        5.8305680590        5.3354091183
  C         5.6880416193        3.6964562537        4.1771021539
  H         5.2509251667        3.9594745000        3.2244439425
  H         5.3692286889        4.2705783880        5.0623225131
  C         5.2217526015        2.1491354997        4.3442035511
  H         6.0728924523        1.6589315036        3.8339926778
  C         5.4793916325        1.6443806508        5.8471634240
  O         5.8450778518        2.6912725245        6.6327608930
  O         5.2922413113        0.4133569845        6.0233176925
  C         3.8085528564        1.6144428553        3.8118998574
  H         3.9416875426        1.5484840716        2.6544295595
  H         3.8068400911        0.5101450825        4.1706076301
  C         2.7451190276        2.7772030839        4.0285084829
  H         3.2737023621        3.7198152540        3.8426559540
  C         1.5637304987        2.8791354499        3.1020470987
  O         1.9036387359        3.3048155235        1.9371959204
  O         0.3108214263        2.7541295241        3.4244120533
  C         2.2509361226        2.7462609273        5.5158778063
  H         2.5619141905        1.6049412430        5.8604379624
  H         2.7307521278        3.4961905398        6.1045785142
  H         1.1528176079        2.7177346281        5.4047236608
 Cu        19.9143489585        4.0491182551        6.9565473540
 Pb        13.3773029628        4.0762067335        6.4036135141
  O        20.7606146452        7.0184439523       10.4339272243
  H        20.6514033001        6.0406556514       10.3218415982
  H        21.1833782933        7.0120556450       11.3291300948
  O        18.3866148739        4.7591641774        9.4925586583
  H        19.3822585920        4.6942403623        9.5487377505
  H        18.2232134089        5.7153133763        9.7612903369
  O        15.0428016167        1.5698371317        7.6556977724
  H        14.9407248910        1.6675279361        8.6352399222
  H        15.1853183553        0.4774433017        7.6218965721
  O        12.2814854208        5.9411993920        8.4244286704
  H        11.9201266485        5.7840578853        9.3708862588
  H        12.2615269745        6.9733531325        8.3250061074
  O        19.3083714686        5.8677778912        7.0029359951
  H        19.0811686746        5.8041485037        7.9927621523
  H        19.5595718080        6.8918530808        6.9903691141
  O        21.1832560428        2.6840012799        6.5258197322
  H        22.1219067826        2.7567562718        6.6942747482
  H        21.0383195134        1.6835340732        6.4209692123
  O        17.8114125481        0.3963675283        4.6710706066
  H        17.8598086902       -0.6818609139        4.6404760006
  H        18.0388028941        0.3918558911        5.6821762264
  O        14.8053799826        5.8401251626        7.5361444856
  H        15.6387969500        5.8236432877        6.9761869340
  H        14.5579547202        6.8815768960        7.4745773678
  O        10.9053892475        1.5529718679        5.4950463102
  H        11.0425381053        0.4748561848        5.5525388532
  H        10.2181138013        1.5991440841        4.8273270487
  O        24.2017909865        4.4809587200        9.1350636788
  H        24.0007260012        4.3484434816        8.1892471893
  H        24.3440464121        5.4691227980        9.2024887914
  O         9.3712180510        4.6859724319        7.0912438986
  H         9.0962615293        5.0013796708        8.0307167684
  H         8.6603694525        4.7736666457        6.3789538296
  O        11.6706457676        8.1162965921        6.8222147672
  H        12.2133169082        9.0042660677        6.8142217768
  H        11.9136295873        7.0899405115        6.5027416150
  O        16.4903839181        5.9087306589        5.8358167038
  H        17.4334072116        5.7893298053        5.4835620913
  H        16.3416356088        6.9228601743        5.5115398483
  O        12.7769068333       -0.7749467617        7.8540897482
  H        11.8975328873       -0.7765040907        8.3804018559
  H        13.3706509977       -0.7738679084        8.6496196720
  O        19.3972171148        2.6427248521        9.0963202294
  H        19.2597771222        1.6177108762        8.9733941381
  H        20.3190522823        2.7079144199        9.3374821892
  O        20.3127138179        8.1431096646        5.4759089793
  H        20.1004071606        8.0940146069        4.4996695780
  H        20.5921322532        9.0481519653        5.5347710624
  O        14.4438382466        7.0192126545        3.0660224576
  H        15.2099779177        7.0264868095        2.4941998987
  H        14.0822740129        8.0580555198        2.9785767573
  O        11.3480282314        1.5236589047        8.8391050594
  H        10.8380174614        1.5799534926        9.7141498555
  H        10.6409205161        1.5341801947        8.1871804545
  O        14.2700714318        2.6266672179       10.9386944302
  H        14.3089013007        1.6369691299       11.1201286457
  H        15.2301120158        2.8231470191       10.9393473842
  O        16.2084057670        3.6507889735        9.1133435453
  H        17.0177070125        3.8960716228        9.5968788660
  H        15.7841487396        4.5281933351        9.2184702796
  O        14.2491662257        5.6528843686       10.7610278227
  H        14.1772949713        4.7082691373       11.0093892393
  H        14.9007724218        5.8804985305       11.4179002001
  O        21.4768966486        4.1777992020        9.7890162905
  H        21.2577553922        4.4032945632        8.8109265108
  H        22.3881932617        4.6130213500        9.8879154247
     166
 i =      221, time =       66.300, E =     -1044.2144198610
  C        27.8313048272        5.7369828131        6.2546539981
  O        27.7906842866        6.9554462700        6.6596571603
  O        28.7813870469        5.0125559417        5.7290849838
  C        26.4718251751        4.9138853793        6.5290973891
  H        26.7217767485        3.9943422654        5.8856698863
  H        26.4742095762        4.6408801994        7.5680233990
  C        25.4259900859        5.8709006849        5.9568309778
  H        24.4714739271        5.7534819513        6.4629413213
  H        25.7414969045        6.9117142459        6.1370437922
  C        25.3087470248        5.7321510555        4.4331446753
  H        26.3000005517        5.5646763111        4.1855944090
  C        25.1293534435        6.9513238748        3.1428690382
  O        24.8880456829        8.1426586008        3.1769906266
  O        25.3168964234        6.0605831916        2.2606239812
  C        24.4940655005        4.5267579957        3.8976213322
  H        24.5731509475        4.5247515727        2.8289675128
  H        24.9785715777        3.6276366699        4.3899083513
  C        22.9405305328        4.6061385112        4.2465403622
  H        22.6037555873        5.6875371742        4.1270715754
  C        22.9005582592        4.3627490400        5.8929285007
  O        21.9733116237        4.7927418795        6.6978789203
  O        23.8532359319        3.6380713075        6.3168870537
  C        21.9591576525        3.7363381215        3.3532225499
  H        22.3410845821        3.4109203303        2.4252337369
  H        21.7953626868        2.7738782335        3.8947733185
  C        20.5933634198        4.5909310004        3.1989142010
  H        20.4042082802        4.7937821739        4.2941198525
  C        20.8941227922        5.8406927097        2.3636040835
  O        21.4867160983        5.7909443801        1.2833358881
  O        20.2449139331        6.9871554351        2.6642377241
  C        19.0796984051        4.6679284583        2.7081723169
  H        19.0231070817        4.7340539479        1.5876852849
  H        18.8450026952        5.6951869344        3.1528235327
  C        18.2521718922        3.4490778524        3.2716168212
  H        18.8229617660        2.6145679036        2.9818909048
  C        18.4010762932        3.6291006313        4.8514286093
  O        18.2264653559        4.7800069712        5.3137843000
  O        18.6328960735        2.7116003700        5.6896052742
  C        16.7835775196        3.0548021577        3.1672286975
  H        16.4585539709        2.6091348636        2.2107212518
  H        16.5827862587        2.5853041422        4.1046264965
  C        16.0085699836        4.5428700470        3.0816754246
  H        16.6786107051        5.3913959488        3.2933282703
  C        15.8864839541        4.7342646625        1.5270446390
  O        16.4321110158        5.7987627338        1.0482430966
  O        15.4812991747        3.8198178492        0.7195745939
  C        14.8747729339        4.5976643438        4.0658596676
  H        15.3788100669        4.4192570767        5.0272805489
  H        14.5738313341        5.6357282328        4.2057321226
  C        14.4391795727        1.6253943151        3.5504017648
  O        14.5459330532        1.5777327871        2.4030680449
  O        14.4310811087        1.5333339998        4.7390269857
  C        13.8344833247        3.7285645777        3.5425984223
  H        13.8708878401        3.5866286131        2.4113400081
  C        12.4244557304        3.5393135543        3.9326480928
  H        12.1936328926        2.6972734387        3.3602094009
  H        12.0065245633        3.0743690965        4.8991138631
  C        11.5914738811        4.6875397018        3.3822682290
  H        11.7533502854        4.7706283362        2.2747731689
  C        12.0096572859        5.8655744896        3.9977065664
  O        12.6008677452        5.8490067929        5.1921797547
  O        11.6189737145        6.9670409221        3.5067528730
  C        10.0988519406        4.6579677128        3.6057538950
  H         9.8039323566        4.5702374980        4.6441490525
  H         9.8164188184        5.6772574071        3.3326677456
  C         9.4255188805        3.6726514269        2.5975774744
  H         9.7857367794        2.7011764039        2.9661547061
  C         9.9162787052        3.7175357876        1.1076078663
  O         9.6610130259        2.7160473806        0.3242744394
  O        10.6731445064        4.6653868007        0.7706266162
  C         7.8485545812        3.6255841937        2.6466584405
  H         7.2947227158        4.2126773033        1.9711550803
  H         7.7440010180        2.5739187626        2.4913314889
  C         7.2407147948        3.9322580428        4.0117465375
  H         7.7632057686        3.4920545738        4.8046438091
  C         7.3380476946        5.4756981278        4.1823580302
  O         6.9646152913        5.9001204056        3.0704256569
  O         7.6925231577        5.8315080592        5.3344317329
  C         5.6870822711        3.6949870115        4.1770727166
  H         5.2516869999        3.9569064487        3.2286047574
  H         5.3658747592        4.2703169386        5.0646622304
  C         5.2226362017        2.1450739383        4.3444381559
  H         6.0699242588        1.6578347399        3.8348374477
  C         5.4814184788        1.6444897994        5.8456159588
  O         5.8424595938        2.6885529928        6.6352815892
  O         5.2952393372        0.4143179118        6.0244738408
  C         3.8049635856        1.6138357894        3.8111786783
  H         3.9448498375        1.5508630379        2.6521072592
  H         3.7940156360        0.5119941028        4.1755444936
  C         2.7436795275        2.7747225219        4.0282219167
  H         3.2745533493        3.7180457460        3.8470812004
  C         1.5626200261        2.8783711159        3.1014814364
  O         1.9019444753        3.3031513107        1.9344263390
  O         0.3075827713        2.7552797922        3.4220257647
  C         2.2494258208        2.7439122811        5.5126674145
  H         2.5574000197        1.6115162916        5.8553017663
  H         2.7364223678        3.4923193437        6.0959052282
  H         1.1544625710        2.7205582854        5.4122079385
 Cu        19.9144948220        4.0474662145        6.9557104024
 Pb        13.3773633795        4.0772404423        6.4039935903
  O        20.7607318571        7.0169210684       10.4352315490
  H        20.6468071051        6.0254160810       10.3102070176
  H        21.1835266912        7.0122339508       11.3317328495
  O        18.3845634106        4.7640169037        9.4977848313
  H        19.3760906580        4.6883668563        9.5639967722
  H        18.2212036519        5.7169346239        9.7657330059
  O        15.0448724287        1.5737443632        7.6562241701
  H        14.9414410220        1.6716291629        8.6271281166
  H        15.1822927878        0.4729112113        7.6204306550
  O        12.2814817773        5.9449182648        8.4256460450
  H        11.9133021542        5.7842393214        9.3685551156
  H        12.2601373537        6.9778700098        8.3346332063
  O        19.3062048962        5.8644565826        7.0027302981
  H        19.0627218597        5.8148547472        7.9951055732
  H        19.5526080133        6.8892530853        6.9927026021
  O        21.1830644390        2.6831137877        6.5229612280
  H        22.1202951526        2.7497435801        6.6895102951
  H        21.0411531118        1.6824014296        6.4315138392
  O        17.8082404818        0.3976867224        4.6679276950
  H        17.8477285124       -0.6804257589        4.6439072715
  H        18.0500322444        0.3884434647        5.6775920393
  O        14.8060011516        5.8399732572        7.5345636276
  H        15.6451890077        5.8223385031        6.9746704930
  H        14.5591601027        6.8823434615        7.4763391827
  O        10.9031984747        1.5569443670        5.4977912737
  H        11.0424096674        0.4706143810        5.5582275030
  H        10.2219499322        1.5965318692        4.8218140303
  O        24.2023505001        4.4815038001        9.1366905208
  H        23.9993248298        4.3477668582        8.1884881415
  H        24.3584287041        5.4670963729        9.2031954219
  O         9.3723148150        4.6868296652        7.0935784934
  H         9.0934060783        5.0010280678        8.0297900339
  H         8.6590086320        4.7623075045        6.3931177313
  O        11.6690897776        8.1155783795        6.8255160195
  H        12.2115458146        9.0100121465        6.8122025687
  H        11.9162825167        7.0910161053        6.4957188844
  O        16.4879973934        5.9064707945        5.8369041339
  H        17.4287005253        5.7915106449        5.4841507110
  H        16.3344112999        6.9176573868        5.5156887350
  O        12.7803426147       -0.7781207821        7.8560342743
  H        11.9034561687       -0.7780714655        8.3911645132
  H        13.3728755125       -0.7708663127        8.6447601753
  O        19.3989712514        2.6418964509        9.0952508999
  H        19.2527592099        1.6147145490        8.9697115912
  H        20.3150447052        2.7056187139        9.3458808466
  O        20.3124667432        8.1385303834        5.4765370708
  H        20.1104347802        8.0892718009        4.5029756056
  H        20.5912004858        9.0459339413        5.5432510981
  O        14.4466490655        7.0193586752        3.0641961261
  H        15.2120969754        7.0236849637        2.4870433062
  H        14.0804553149        8.0573091404        2.9703217759
  O        11.3436835605        1.5238321503        8.8381787508
  H        10.8220943024        1.5845717662        9.7076885985
  H        10.6347373730        1.5402489610        8.1839726293
  O        14.2694516946        2.6252169181       10.9423802154
  H        14.3138408999        1.6418477768       11.1314983727
  H        15.2332888554        2.8190812439       10.9437403981
  O        16.2065065780        3.6511563418        9.1126902590
  H        17.0178336438        3.8925426842        9.5990467644
  H        15.7882363653        4.5288956472        9.2185005590
  O        14.2484372894        5.6512873869       10.7640816980
  H        14.1807477431        4.7058656597       11.0167597669
  H        14.9084299434        5.8936980621       11.4214831261
  O        21.4759988205        4.1804376701        9.7911137814
  H        21.2547485402        4.4106131440        8.8168914054
  H        22.3971603154        4.6028287397        9.8903823207
     166
 i =      222, time =       66.600, E =     -1044.2186463285
  C        27.8343760890        5.7332261779        6.2533649532
  O        27.7877845753        6.9565227132        6.6582932953
  O        28.7852112761        5.0090079252        5.7328475446
  C        26.4729795037        4.9113421247        6.5257121142
  H        26.7201302289        3.9933590847        5.8840918869
  H        26.4750663037        4.6322035359        7.5724109164
  C        25.4267855579        5.8687876437        5.9581891325
  H        24.4677906890        5.7462181848        6.4647327319
  H        25.7458498648        6.9140117279        6.1376035150
  C        25.3083658822        5.7305024654        4.4335759793
  H        26.3015927704        5.5751868560        4.1811624936
  C        25.1302125667        6.9561252760        3.1388397708
  O        24.8922377385        8.1426752433        3.1733654208
  O        25.3154373043        6.0598503304        2.2628358226
  C        24.4915070288        4.5257861786        3.8973327037
  H        24.5773443685        4.5138891631        2.8280746215
  H        24.9848436703        3.6249826734        4.3927573191
  C        22.9413559290        4.6038213490        4.2449386352
  H        22.5994353753        5.6754201146        4.1311621184
  C        22.9029842097        4.3616721359        5.8919019163
  O        21.9726388033        4.7920842883        6.6982510772
  O        23.8593011524        3.6407095929        6.3176009797
  C        21.9610438123        3.7370221347        3.3519710199
  H        22.3399653613        3.4179604411        2.4199241886
  H        21.7899304635        2.7708708091        3.8881673299
  C        20.5950758240        4.5925683020        3.1972248427
  H        20.4049724068        4.7990356402        4.2973299262
  C        20.8942849192        5.8401786846        2.3630950501
  O        21.4896695634        5.7900972691        1.2841962887
  O        20.2441019040        6.9869416275        2.6648125305
  C        19.0790574960        4.6676711291        2.7076153222
  H        19.0196737020        4.7259514557        1.5825128504
  H        18.8503450448        5.6852692312        3.1414494552
  C        18.2489518481        3.4496541301        3.2751402153
  H        18.8196797165        2.6125116168        2.9884926835
  C        18.3988862662        3.6279200927        4.8540448451
  O        18.2267331579        4.7814477057        5.3114757000
  O        18.6342003217        2.7120318886        5.6878347392
  C        16.7836111083        3.0553966489        3.1657721172
  H        16.4562129991        2.6089929635        2.2090709111
  H        16.5857411100        2.5860382962        4.0996666774
  C        16.0053301356        4.5436664399        3.0790282405
  H        16.6887191013        5.3892024231        3.2882132670
  C        15.8878566313        4.7352751127        1.5249985796
  O        16.4335320802        5.7990893710        1.0436743225
  O        15.4831170367        3.8166058564        0.7236831964
  C        14.8742275382        4.6005600444        4.0677408198
  H        15.3827792437        4.4215911845        5.0261706848
  H        14.5700757504        5.6366012800        4.2073196331
  C        14.4410171273        1.6276116117        3.5460213761
  O        14.5502377494        1.5735839779        2.3983254154
  O        14.4316809831        1.5363476244        4.7377141395
  C        13.8330193433        3.7319739809        3.5396537829
  H        13.8684782005        3.5959197862        2.4120478623
  C        12.4253396625        3.5401350363        3.9318002765
  H        12.1899667153        2.6909628712        3.3521501330
  H        12.0191636844        3.0671756257        4.9034868725
  C        11.5890989742        4.6882553755        3.3811632592
  H        11.7582499217        4.7663690018        2.2846847605
  C        12.0112327983        5.8642841496        3.9972921050
  O        12.6044191600        5.8514678548        5.1926819904
  O        11.6210110874        6.9697105909        3.5091310445
  C        10.0968236655        4.6598183709        3.6042838344
  H         9.8106505788        4.5667992575        4.6513585947
  H         9.8146670141        5.6816912520        3.3405639614
  C         9.4230483833        3.6711653294        2.5968197511
  H         9.7810101259        2.6962273485        2.9688501229
  C         9.9168852246        3.7149831985        1.1055673677
  O         9.6602008461        2.7150793095        0.3223760367
  O        10.6770117540        4.6617735418        0.7701181481
  C         7.8468830532        3.6263896157        2.6468415789
  H         7.2890071828        4.2155488799        1.9715016799
  H         7.7406768130        2.5687836286        2.4932187645
  C         7.2417572568        3.9317500088        4.0096008397
  H         7.7563857777        3.4992065211        4.8008496674
  C         7.3377897076        5.4737884159        4.1819631225
  O         6.9640157489        5.9033538277        3.0708412151
  O         7.6917628848        5.8321251771        5.3332789100
  C         5.6862394328        3.6931707186        4.1771286873
  H         5.2515448353        3.9561983671        3.2310761629
  H         5.3624392073        4.2700817443        5.0643512371
  C         5.2239738608        2.1410988934        4.3449511643
  H         6.0657982039        1.6546303369        3.8351237101
  C         5.4838610843        1.6447519410        5.8441518733
  O         5.8399235595        2.6852252491        6.6372719602
  O         5.2987550209        0.4151096512        6.0254053375
  C         3.8013397108        1.6136876860        3.8097416302
  H         3.9481166053        1.5551740339        2.6534440554
  H         3.7836955079        0.5135330757        4.1804476848
  C         2.7422317465        2.7727778011        4.0275407406
  H         3.2743952027        3.7186247279        3.8518191093
  C         1.5621342820        2.8780534189        3.1007180028
  O         1.9008386452        3.3012311551        1.9314958909
  O         0.3039926904        2.7561391609        3.4195393327
  C         2.2480116862        2.7420719691        5.5089106691
  H         2.5532182780        1.6195012085        5.8490740639
  H         2.7403523742        3.4901370727        6.0903850891
  H         1.1579762256        2.7228273203        5.4225820973
 Cu        19.9148096380        4.0456898789        6.9553808306
 Pb        13.3774357570        4.0784665941        6.4042993604
  O        20.7606293418        7.0153040116       10.4359761502
  H        20.6408541285        6.0101279783       10.2986812292
  H        21.1809320329        7.0133520963       11.3344039748
  O        18.3826598171        4.7686663805        9.5031230760
  H        19.3701107128        4.6822235149        9.5790723415
  H        18.2220954942        5.7171489253        9.7718427294
  O        15.0465267632        1.5780123141        7.6569697122
  H        14.9416553279        1.6752465664        8.6158404106
  H        15.1798945171        0.4662275915        7.6197630610
  O        12.2815303024        5.9483111251        8.4264004743
  H        11.9079162742        5.7854518756        9.3625683252
  H        12.2570644718        6.9827277804        8.3397261948
  O        19.3037805721        5.8607506665        7.0028475048
  H        19.0456662641        5.8262426104        7.9974624472
  H        19.5457148617        6.8844869430        6.9943788436
  O        21.1826374269        2.6826791874        6.5198534227
  H        22.1216325177        2.7447152066        6.6843325632
  H        21.0437646566        1.6817868210        6.4413577329
  O        17.8048600103        0.3993403568        4.6646335065
  H        17.8385878340       -0.6802340528        4.6458944150
  H        18.0575535823        0.3871325654        5.6725722705
  O        14.8062424043        5.8399831354        7.5333442364
  H        15.6544557540        5.8211551636        6.9723555538
  H        14.5610868058        6.8814759863        7.4776289664
  O        10.9008977082        1.5611658414        5.5006646282
  H        11.0435842138        0.4675529912        5.5627879770
  H        10.2267088796        1.5939230968        4.8176298024
  O        24.2029647777        4.4826281922        9.1380246159
  H        23.9990856416        4.3475397376        8.1845366766
  H        24.3719908455        5.4643345450        9.2051557485
  O         9.3735878431        4.6873672089        7.0968347770
  H         9.0931428106        4.9989057218        8.0301167153
  H         8.6544497785        4.7495261732        6.4091027438
  O        11.6676960406        8.1152369340        6.8290115965
  H        12.2086281862        9.0167337027        6.8111234961
  H        11.9208106640        7.0934576175        6.4894999281
  O        16.4855502058        5.9045317346        5.8382790985
  H        17.4235068623        5.7918528958        5.4848643269
  H        16.3254936475        6.9141709731        5.5185264261
  O        12.7842216907       -0.7808266206        7.8582492487
  H        11.9078342670       -0.7777541706        8.4026334186
  H        13.3743462440       -0.7701016304        8.6400756635
  O        19.4006013496        2.6411073502        9.0941150106
  H        19.2446510609        1.6133958743        8.9658212128
  H        20.3136148787        2.7037853620        9.3523470335
  O        20.3123200927        8.1349983836        5.4768762990
  H        20.1213578865        8.0835394319        4.5049703887
  H        20.5898262342        9.0469223098        5.5534745112
  O        14.4494717907        7.0201323335        3.0624320696
  H        15.2151933272        7.0181914120        2.4763355781
  H        14.0802572049        8.0557397663        2.9617471971
  O        11.3392171456        1.5240203669        8.8376795345
  H        10.8063488365        1.5891122804        9.7014593421
  H        10.6326879209        1.5469345813        8.1814179913
  O        14.2693189489        2.6238615671       10.9454165671
  H        14.3178994292        1.6462095313       11.1421507997
  H        15.2366867973        2.8139464457       10.9482044249
  O        16.2049587783        3.6507465602        9.1116667809
  H        17.0193689687        3.8869496864        9.6028906598
  H        15.7920786014        4.5301871413        9.2186818014
  O        14.2476989878        5.6506593345       10.7669189693
  H        14.1810134968        4.7038294410       11.0267405022
  H        14.9165740464        5.9045796203       11.4247488943
  O        21.4760382110        4.1827598279        9.7928405991
  H        21.2541007076        4.4207495285        8.8228040837
  H        22.4058601768        4.5917727765        9.8927884516
     166
 i =      223, time =       66.900, E =     -1044.2234239741
  C        27.8376238075        5.7301214687        6.2523781226
  O        27.7854010858        6.9580147758        6.6567633511
  O        28.7888782015        5.0061154487        5.7365136941
  C        26.4732375039        4.9091833510        6.5221209295
  H        26.7178100041        3.9957311240        5.8833442957
  H        26.4744849049        4.6252556139        7.5787695645
  C        25.4273664107        5.8665973701        5.9598703531
  H        24.4637044778        5.7413662451        6.4672330073
  H        25.7500665167        6.9177275572        6.1390857370
  C        25.3068340395        5.7281814348        4.4340661553
  H        26.3069118353        5.5846951618        4.1766865695
  C        25.1311272943        6.9601448629        3.1343864815
  O        24.8963028737        8.1425686222        3.1691476228
  O        25.3139484877        6.0587809397        2.2652428970
  C        24.4887627460        4.5243952866        3.8971950300
  H        24.5789378880        4.5037844349        2.8282785580
  H        24.9894639052        3.6239794248        4.3941204643
  C        22.9422759640        4.6019289691        4.2433334151
  H        22.5945003260        5.6660268290        4.1367163394
  C        22.9055591475        4.3605963702        5.8905237646
  O        21.9722395222        4.7914291099        6.6985054713
  O        23.8652174805        3.6438636317        6.3183762096
  C        21.9621415409        3.7384162639        3.3509492744
  H        22.3380457831        3.4251483932        2.4139877950
  H        21.7864646201        2.7676974274        3.8802225205
  C        20.5970692409        4.5944574080        3.1968024619
  H        20.4089259194        4.8058297672        4.2991865037
  C        20.8939887845        5.8401490768        2.3620040148
  O        21.4929380991        5.7893344875        1.2852674957
  O        20.2436838278        6.9866318216        2.6652213467
  C        19.0784165839        4.6674250716        2.7063006872
  H        19.0197463135        4.7178527852        1.5814981312
  H        18.8563010974        5.6736212801        3.1308787186
  C        18.2458031462        3.4502488534        3.2788534204
  H        18.8134567793        2.6088238864        2.9943688808
  C        18.3961439436        3.6273578326        4.8562943732
  O        18.2269706645        4.7834685757        5.3089889520
  O        18.6350903984        2.7126753112        5.6857958684
  C        16.7834575869        3.0555417017        3.1640821021
  H        16.4536148888        2.6093090740        2.2112318643
  H        16.5857413675        2.5881310279        4.0966043126
  C        16.0025476261        4.5445088398        3.0765982578
  H        16.6973789451        5.3861979996        3.2840747347
  C        15.8886159744        4.7362148065        1.5227416335
  O        16.4342613279        5.7991023362        1.0384264776
  O        15.4849343911        3.8131560996        0.7275223916
  C        14.8735298162        4.6031823527        4.0693793917
  H        15.3873213678        4.4239561844        5.0265092348
  H        14.5691309509        5.6387316168        4.2081014136
  C        14.4420338683        1.6301157832        3.5425515730
  O        14.5544603092        1.5698565611        2.3941874186
  O        14.4321372680        1.5397501437        4.7360391789
  C        13.8324008333        3.7356251300        3.5369093670
  H        13.8680599132        3.6081012947        2.4174479104
  C        12.4258951163        3.5408267156        3.9312675253
  H        12.1828437524        2.6830130088        3.3443485756
  H        12.0334268617        3.0577535509        4.9077919837
  C        11.5867862296        4.6878718472        3.3802325851
  H        11.7621883506        4.7612466951        2.2938203599
  C        12.0138264138        5.8637813937        3.9964669536
  O        12.6080072778        5.8535414741        5.1931478979
  O        11.6240452850        6.9733785943        3.5106715577
  C        10.0949199553        4.6614142423        3.6028804959
  H         9.8155603455        4.5625785247        4.6570766714
  H         9.8128625055        5.6866261228        3.3469355036
  C         9.4201376451        3.6694811318        2.5961044850
  H         9.7768673345        2.6939362886        2.9718188247
  C         9.9176354362        3.7122463739        1.1027346244
  O         9.6587021261        2.7143395061        0.3207530195
  O        10.6808256608        4.6583195428        0.7696044251
  C         7.8453115276        3.6267727661        2.6466955563
  H         7.2839497858        4.2170364107        1.9706456168
  H         7.7374797039        2.5657278387        2.4933174306
  C         7.2427922656        3.9305644962        4.0081252499
  H         7.7499958611        3.5066852231        4.7995435687
  C         7.3373760956        5.4718222719        4.1810289455
  O         6.9636878242        5.9069001232        3.0709253826
  O         7.6915277960        5.8328432131        5.3322200655
  C         5.6851713439        3.6915871205        4.1773617172
  H         5.2490299949        3.9566271870        3.2328685660
  H         5.3585826093        4.2679277013        5.0644554544
  C         5.2256307984        2.1383636648        4.3452264170
  H         6.0624227253        1.6497506544        3.8373881829
  C         5.4864551848        1.6452375869        5.8433681563
  O         5.8377008609        2.6816051803        6.6390008133
  O         5.3022989703        0.4158195108        6.0267008130
  C         3.7993510280        1.6139283269        3.8081396674
  H         3.9527646924        1.5585383583        2.6568208450
  H         3.7712899616        0.5165061819        4.1864012004
  C         2.7410408938        2.7716064641        4.0273148093
  H         3.2725421976        3.7191112394        3.8562032585
  C         1.5618957966        2.8773085759        3.0999311517
  O         1.8992901698        3.2991611489        1.9281558856
  O         0.3005830898        2.7569844304        3.4168438927
  C         2.2460673569        2.7399027845        5.5053083308
  H         2.5494491688        1.6289974075        5.8420854697
  H         2.7424360064        3.4887732179        6.0849276131
  H         1.1600216674        2.7282413713        5.4330836964
 Cu        19.9150785277        4.0438678403        6.9550787000
 Pb        13.3774827040        4.0798065227        6.4047071937
  O        20.7609534949        7.0137294382       10.4365734574
  H        20.6357912392        5.9960795993       10.2881021526
  H        21.1774533272        7.0116001973       11.3367907298
  O        18.3809415470        4.7736743836        9.5084007411
  H        19.3665769219        4.6735809335        9.5934111650
  H        18.2241471676        5.7161692861        9.7807250761
  O        15.0482337550        1.5824463984        7.6572442525
  H        14.9403282975        1.6805323497        8.6076937202
  H        15.1767233265        0.4587724621        7.6164384441
  O        12.2818693470        5.9516747408        8.4266232697
  H        11.9015868833        5.7885204988        9.3565175382
  H        12.2546782226        6.9861814195        8.3437031828
  O        19.3011469068        5.8577053108        7.0025304350
  H        19.0278030210        5.8371711277        7.9971394238
  H        19.5384547668        6.8778038291        6.9952261584
  O        21.1815765028        2.6819982398        6.5165983956
  H        22.1235044987        2.7402270265        6.6771435332
  H        21.0469503054        1.6811190245        6.4490762323
  O        17.8017244613        0.4010311000        4.6613535543
  H        17.8280104094       -0.6801434131        4.6466378089
  H        18.0640968774        0.3873061547        5.6667623669
  O        14.8064869706        5.8401404819        7.5316060588
  H        15.6634414178        5.8196333703        6.9715568138
  H        14.5635525742        6.8828296203        7.4819925697
  O        10.8981703816        1.5652888935        5.5031780294
  H        11.0446650217        0.4676452350        5.5687817101
  H        10.2332276314        1.5915176148        4.8109541343
  O        24.2041976683        4.4841609277        9.1395391373
  H        23.9988363402        4.3479215582        8.1805736429
  H        24.3835895754        5.4614358781        9.2070773447
  O         9.3746135978        4.6871935122        7.1000852865
  H         9.0922560381        4.9986848624        8.0285752040
  H         8.6492084276        4.7385651372        6.4229360879
  O        11.6669912610        8.1150256163        6.8328806736
  H        12.2062615722        9.0213676537        6.8092285903
  H        11.9231366178        7.0979742067        6.4856616297
  O        16.4834811068        5.9025752776        5.8397300290
  H        17.4168910616        5.7889550853        5.4839093491
  H        16.3122631717        6.9120005681        5.5211380980
  O        12.7879746624       -0.7839022846        7.8610115936
  H        11.9142756474       -0.7777120451        8.4123722818
  H        13.3771881124       -0.7701832528        8.6354262997
  O        19.4019249341        2.6407584109        9.0931483784
  H        19.2358953883        1.6136333163        8.9630024735
  H        20.3154226285        2.7027565615        9.3571949210
  O        20.3115281157        8.1313389936        5.4775390611
  H        20.1327688229        8.0787135513        4.5094840923
  H        20.5877524038        9.0496902731        5.5655783882
  O        14.4524740892        7.0213257204        3.0605589281
  H        15.2171692908        7.0120445340        2.4625084146
  H        14.0805361708        8.0541047018        2.9523663607
  O        11.3350703625        1.5242473933        8.8375571394
  H        10.7925725327        1.5932284198        9.6952185695
  H        10.6307612487        1.5540225431        8.1762946766
  O        14.2681786169        2.6221774844       10.9486638469
  H        14.3210511492        1.6504568469       11.1515664998
  H        15.2418467166        2.8060210728       10.9529084262
  O        16.2026554139        3.6502602952        9.1110549903
  H        17.0205347615        3.8816166492        9.6035343618
  H        15.7971261487        4.5296947411        9.2208466437
  O        14.2465308017        5.6504029553       10.7704740179
  H        14.1830919422        4.7023262370       11.0381857182
  H        14.9277907911        5.9125889177       11.4272219098
  O        21.4755893657        4.1850545388        9.7949615238
  H        21.2571771748        4.4298286870        8.8274198310
  H        22.4119933222        4.5806366664        9.8969188925
     166
 i =      224, time =       67.200, E =     -1044.2276923444
  C        27.8402908776        5.7263957305        6.2512294257
  O        27.7822469025        6.9586943539        6.6554122782
  O        28.7929546055        5.0030761350        5.7399985952
  C        26.4739744250        4.9070141023        6.5181733982
  H        26.7152318842        3.9992995646        5.8820714126
  H        26.4724240954        4.6191814225        7.5844504023
  C        25.4277908416        5.8648474384        5.9611813664
  H        24.4600720711        5.7382382295        6.4685980458
  H        25.7513584003        6.9188697283        6.1420242513
  C        25.3054119794        5.7266202515        4.4345908743
  H        26.3152728862        5.5936488821        4.1697376280
  C        25.1319644671        6.9639945128        3.1296144205
  O        24.9007889067        8.1416830641        3.1652122668
  O        25.3122989417        6.0575135724        2.2673874461
  C        24.4857142809        4.5226121548        3.8971976136
  H        24.5834038152        4.4965324845        2.8275141418
  H        24.9930810135        3.6240468337        4.3938814037
  C        22.9431983864        4.6002621183        4.2423039313
  H        22.5913287153        5.6571936264        4.1425890482
  C        22.9082243151        4.3602542657        5.8895239882
  O        21.9719257328        4.7902584311        6.6983380494
  O        23.8708290973        3.6469974351        6.3198531100
  C        21.9633982857        3.7403348227        3.3502664607
  H        22.3368541427        3.4307913692        2.4056995192
  H        21.7846704124        2.7638802323        3.8693269767
  C        20.5995942314        4.5964643194        3.1963356969
  H        20.4125898239        4.8119623680        4.2978572452
  C        20.8937299701        5.8400806772        2.3610457169
  O        21.4960391442        5.7883497941        1.2862436178
  O        20.2424824346        6.9859189880        2.6651148874
  C        19.0774053998        4.6675074053        2.7047939326
  H        19.0204572408        4.7102486055        1.5823988690
  H        18.8624223255        5.6624823770        3.1214694019
  C        18.2427875897        3.4508129177        3.2820818184
  H        18.8084828778        2.6038346595        3.0020273724
  C        18.3932952061        3.6266982467        4.8586848945
  O        18.2266269145        4.7850858353        5.3066401707
  O        18.6359786532        2.7128559158        5.6837889111
  C        16.7830650939        3.0554820625        3.1621381073
  H        16.4496495902        2.6104743134        2.2140928228
  H        16.5838457600        2.5904604267        4.0951409158
  C        16.0000774407        4.5461299370        3.0741571865
  H        16.7062913273        5.3839516180        3.2817540900
  C        15.8887221510        4.7359785203        1.5212111800
  O        16.4349340106        5.7990994136        1.0331989008
  O        15.4868870459        3.8102176232        0.7311842228
  C        14.8728790732        4.6064475388        4.0703363687
  H        15.3947921298        4.4261897063        5.0263923011
  H        14.5664974846        5.6395969760        4.2092080386
  C        14.4424375234        1.6331028235        3.5401284802
  O        14.5584440490        1.5663577224        2.3893494690
  O        14.4326506860        1.5433732026        4.7342930383
  C        13.8320170625        3.7388410075        3.5335448795
  H        13.8682898362        3.6196523775        2.4213021151
  C        12.4266697343        3.5414474542        3.9307568679
  H        12.1732573058        2.6751809108        3.3356878819
  H        12.0468735902        3.0499135742        4.9101306129
  C        11.5839681565        4.6872515708        3.3794897134
  H        11.7652871951        4.7541310413        2.3029384519
  C        12.0167831774        5.8636608976        3.9956938502
  O        12.6116719215        5.8560623799        5.1929856047
  O        11.6271193937        6.9772891385        3.5125270275
  C        10.0926891082        4.6632876826        3.6015563849
  H         9.8217879189        4.5599053472        4.6620937455
  H         9.8129286803        5.6926750238        3.3496080893
  C         9.4178397576        3.6675908811        2.5948348375
  H         9.7707293688        2.6905892465        2.9748230801
  C         9.9184194902        3.7100137268        1.1000503576
  O         9.6573041557        2.7138108954        0.3192807096
  O        10.6854247120        4.6548501667        0.7686053700
  C         7.8436004057        3.6271325651        2.6466429551
  H         7.2798042816        4.2194560275        1.9696824499
  H         7.7347833859        2.5606557273        2.4927287013
  C         7.2433674410        3.9296164342        4.0068421795
  H         7.7445190386        3.5135165078        4.7968078103
  C         7.3373719675        5.4704441184        4.1806261452
  O         6.9635230313        5.9100113700        3.0716106403
  O         7.6909232814        5.8337958913        5.3309117489
  C         5.6842348768        3.6895815890        4.1776264399
  H         5.2485078502        3.9570237973        3.2324978254
  H         5.3547602273        4.2660266128        5.0654637838
  C         5.2272952089        2.1353510570        4.3459130154
  H         6.0601494754        1.6429980773        3.8384843741
  C         5.4893388549        1.6452876433        5.8430187606
  O         5.8353936492        2.6779779517        6.6403601444
  O         5.3055248517        0.4172697010        6.0281533519
  C         3.7970366977        1.6140007367        3.8065361155
  H         3.9544468015        1.5602506512        2.6603484605
  H         3.7586381150        0.5196661460        4.1908210941
  C         2.7395923823        2.7700571069        4.0274327114
  H         3.2707964827        3.7177023673        3.8585547015
  C         1.5613562943        2.8762507255        3.0989294664
  O         1.8974400353        3.2970754087        1.9256528577
  O         0.2973397416        2.7580646700        3.4148891551
  C         2.2444568481        2.7383895076        5.5020982640
  H         2.5467508579        1.6405922480        5.8360505464
  H         2.7460048822        3.4889682875        6.0799799572
  H         1.1612954817        2.7350765459        5.4421477178
 Cu        19.9153241890        4.0422163978        6.9546826767
 Pb        13.3775095616        4.0811668791        6.4050804220
  O        20.7610791335        7.0118895056       10.4370569626
  H        20.6305398630        5.9836769506       10.2776446575
  H        21.1750179680        7.0089319292       11.3386602049
  O        18.3786761743        4.7778710568        9.5138836792
  H        19.3627663105        4.6673842917        9.6073929081
  H        18.2237389193        5.7152940697        9.7905812246
  O        15.0494678486        1.5863545680        7.6576926818
  H        14.9426481441        1.6851076696        8.5996223609
  H        15.1730140608        0.4531076766        7.6100779597
  O        12.2821554281        5.9544284612        8.4271058080
  H        11.8980383686        5.7910735465        9.3489849916
  H        12.2549145859        6.9868590392        8.3469598594
  O        19.2986300925        5.8553739001        7.0016830101
  H        19.0110928725        5.8454404108        7.9935442691
  H        19.5360103492        6.8729317382        6.9964760207
  O        21.1810017532        2.6807251470        6.5133741629
  H        22.1230129892        2.7393086903        6.6727395423
  H        21.0526047317        1.6772764114        6.4555238334
  O        17.7987010688        0.4024199318        4.6582640679
  H        17.8179615595       -0.6806049545        4.6455908877
  H        18.0708014442        0.3869032301        5.6612402639
  O        14.8063355970        5.8411653471        7.5297963374
  H        15.6723526854        5.8206343667        6.9708519229
  H        14.5673288829        6.8834209085        7.4880550050
  O        10.8960470317        1.5691975921        5.5052847669
  H        11.0437032118        0.4713199171        5.5756663810
  H        10.2375554856        1.5916413096        4.8043879880
  O        24.2054642018        4.4858378398        9.1409640871
  H        23.9978277221        4.3490138652        8.1752499628
  H        24.3935002254        5.4589737351        9.2102686584
  O         9.3751667711        4.6870047218        7.1039973187
  H         9.0932296352        4.9955837423        8.0230137004
  H         8.6411112545        4.7306500624        6.4367341911
  O        11.6668565304        8.1147082207        6.8362865616
  H        12.2049745978        9.0251696360        6.8065454720
  H        11.9244116524        7.1010635909        6.4814990688
  O        16.4818119121        5.9010084953        5.8406459669
  H        17.4116416097        5.7892435524        5.4834828186
  H        16.2971827429        6.9109349133        5.5209145964
  O        12.7910246798       -0.7871742145        7.8633440250
  H        11.9228241234       -0.7755588996        8.4212346635
  H        13.3818923148       -0.7702609868        8.6300123907
  O        19.4025471185        2.6406136017        9.0921866373
  H        19.2265019730        1.6158279514        8.9596459952
  H        20.3178500637        2.7022904208        9.3645049602
  O        20.3108080359        8.1276135153        5.4781290826
  H        20.1457917266        8.0744843110        4.5132100976
  H        20.5845671675        9.0527856397        5.5777996857
  O        14.4551045012        7.0230230095        3.0575110325
  H        15.2176851994        7.0091921938        2.4488288118
  H        14.0800824615        8.0520214624        2.9416415511
  O        11.3307281920        1.5245537254        8.8368117690
  H        10.7788300417        1.5962211113        9.6872361620
  H        10.6293876346        1.5587615290        8.1699972477
  O        14.2674348449        2.6206047301       10.9519470563
  H        14.3236365066        1.6518292218       11.1585730355
  H        15.2452247644        2.7967795553       10.9563790828
  O        16.2004417124        3.6495024850        9.1105801904
  H        17.0218408945        3.8762417214        9.6049800211
  H        15.8037064674        4.5290288080        9.2226277673
  O        14.2457127737        5.6501432443       10.7742324059
  H        14.1851634843        4.6980854896       11.0493649315
  H        14.9394874569        5.9185359683       11.4316831763
  O        21.4752899089        4.1874368714        9.7969104826
  H        21.2608422300        4.4401859296        8.8310930892
  H        22.4196000891        4.5673881547        9.9014968151
     166
 i =      225, time =       67.500, E =     -1044.2322088865
  C        27.8424565858        5.7232972138        6.2498365747
  O        27.7794932723        6.9595735891        6.6539368806
  O        28.7968546675        4.9998183130        5.7431345792
  C        26.4742359087        4.9054039610        6.5143580946
  H        26.7110838569        4.0022608434        5.8813633134
  H        26.4703292220        4.6138215678        7.5912843923
  C        25.4282146396        5.8627225303        5.9627646924
  H        24.4607692673        5.7364971298        6.4702034426
  H        25.7519890406        6.9186068734        6.1461147703
  C        25.3033941516        5.7251898313        4.4354536633
  H        26.3211857902        5.6034994794        4.1616003696
  C        25.1326311855        6.9670674577        3.1249506025
  O        24.9052746139        8.1408068989        3.1616130751
  O        25.3104538231        6.0564661661        2.2688044735
  C        24.4825480990        4.5214602945        3.8978804247
  H        24.5891709614        4.4873606703        2.8267152545
  H        24.9968470929        3.6258855980        4.3929932814
  C        22.9448350138        4.5979203536        4.2424451925
  H        22.5858384404        5.6483359613        4.1494231658
  C        22.9110154033        4.3597583846        5.8888043022
  O        21.9715045474        4.7880796387        6.6984325653
  O        23.8762413356        3.6502902021        6.3210596848
  C        21.9642559702        3.7423014019        3.3502167237
  H        22.3360549171        3.4377968685        2.3975017310
  H        21.7803536649        2.7627532902        3.8602892188
  C        20.6019320984        4.5989148489        3.1966284482
  H        20.4186688186        4.8185279273        4.2948522895
  C        20.8939878974        5.8396658114        2.3603541616
  O        21.4992224441        5.7873958502        1.2872697300
  O        20.2412476994        6.9857635282        2.6649330135
  C        19.0766187768        4.6671222980        2.7028492661
  H        19.0224164365        4.7034285182        1.5841306274
  H        18.8677225189        5.6532274163        3.1075761443
  C        18.2400170149        3.4511603771        3.2846517793
  H        18.8047727940        2.5989756272        3.0104307979
  C        18.3912618287        3.6264215177        4.8611799242
  O        18.2263887280        4.7862194435        5.3046433023
  O        18.6367977462        2.7129142911        5.6815510725
  C        16.7823428634        3.0551515807        3.1603823875
  H        16.4427788120        2.6121996842        2.2188780150
  H        16.5835407306        2.5937617224        4.0948191825
  C        15.9979468041        4.5478795555        3.0720364726
  H        16.7162989524        5.3813821426        3.2820861278
  C        15.8885505879        4.7348836532        1.5198742028
  O        16.4360883479        5.7990371281        1.0282543712
  O        15.4892213148        3.8068378463        0.7353205279
  C        14.8718818964        4.6104154498        4.0712739489
  H        15.4017153014        4.4295969996        5.0249362384
  H        14.5614632774        5.6425829058        4.2090186070
  C        14.4425044103        1.6362175486        3.5373371136
  O        14.5625235852        1.5630601037        2.3840805072
  O        14.4332023020        1.5467389786        4.7320760522
  C        13.8314378048        3.7421088375        3.5302182204
  H        13.8664454801        3.6324209327        2.4255016744
  C        12.4270721376        3.5415304701        3.9303707048
  H        12.1632731753        2.6679906585        3.3268106060
  H        12.0608698410        3.0423642221        4.9090321860
  C        11.5809317103        4.6871478516        3.3785792124
  H        11.7692579181        4.7479869072        2.3127753298
  C        12.0193166359        5.8627301408        3.9951169299
  O        12.6152583852        5.8588820028        5.1918998079
  O        11.6296564335        6.9810652263        3.5139917065
  C        10.0907505970        4.6651759872        3.5996956990
  H         9.8283833061        4.5574164443        4.6665313722
  H         9.8128474757        5.7001479539        3.3520684419
  C         9.4152662775        3.6650941744        2.5933046915
  H         9.7667379866        2.6864557818        2.9769598973
  C         9.9191488892        3.7082195066        1.0978678367
  O         9.6554222239        2.7131924006        0.3178043246
  O        10.6898273128        4.6510447507        0.7675135394
  C         7.8420463893        3.6277056335        2.6473149244
  H         7.2735407756        4.2247950309        1.9683677665
  H         7.7325223616        2.5584272635        2.4885909335
  C         7.2436333953        3.9290031860        4.0053711089
  H         7.7405886084        3.5180557497        4.7963361897
  C         7.3379702915        5.4691179733        4.1801640108
  O         6.9632974590        5.9125759681        3.0725039049
  O         7.6905707598        5.8341238558        5.3293976190
  C         5.6837784037        3.6875915637        4.1782397297
  H         5.2440989971        3.9590085052        3.2331276619
  H         5.3521431761        4.2649964407        5.0664810066
  C         5.2294986339        2.1326348527        4.3467730044
  H         6.0591490989        1.6332721817        3.8408027490
  C         5.4920541371        1.6451942195        5.8427308824
  O         5.8331564977        2.6744083165        6.6420509896
  O         5.3091293628        0.4183383009        6.0286217852
  C         3.7954990273        1.6144946867        3.8044871067
  H         3.9568778066        1.5638978480        2.6642054054
  H         3.7479825980        0.5211897802        4.1959360849
  C         2.7387432461        2.7682632469        4.0271423089
  H         3.2698302749        3.7179760618        3.8605973629
  C         1.5613477352        2.8746478700        3.0982656971
  O         1.8953101998        3.2955519897        1.9228508405
  O         0.2943189998        2.7585855977        3.4128614352
  C         2.2429861491        2.7366723618        5.4997208131
  H         2.5446703638        1.6510498833        5.8315198551
  H         2.7514841573        3.4923848410        6.0761461302
  H         1.1648032628        2.7443875819        5.4532064756
 Cu        19.9156820034        4.0407291946        6.9543634221
 Pb        13.3776952049        4.0823808040        6.4055058970
  O        20.7610001165        7.0099626031       10.4380553000
  H        20.6303158504        5.9708446779       10.2681364102
  H        21.1714265518        7.0050764693       11.3408646992
  O        18.3771224332        4.7819839085        9.5199236838
  H        19.3559007707        4.6621754865        9.6203936190
  H        18.2228276807        5.7164348586        9.7977868524
  O        15.0507903203        1.5903318582        7.6586180120
  H        14.9441307376        1.6892763437        8.5927313096
  H        15.1700566246        0.4498746638        7.6050476709
  O        12.2826697404        5.9576064731        8.4281570378
  H        11.8966983736        5.7927409187        9.3406871941
  H        12.2552699444        6.9857720186        8.3502934765
  O        19.2955529343        5.8530261521        7.0009822665
  H        18.9940725367        5.8528212198        7.9872133442
  H        19.5314465243        6.8729279987        6.9967173812
  O        21.1804345302        2.6791832904        6.5102180186
  H        22.1273148390        2.7393595023        6.6670010919
  H        21.0555196316        1.6712057363        6.4630303569
  O        17.7961090493        0.4033996854        4.6554430386
  H        17.8076120788       -0.6846941486        4.6420335111
  H        18.0781791393        0.3868546129        5.6542962798
  O        14.8055372034        5.8421993114        7.5277271916
  H        15.6835416202        5.8217555488        6.9714188508
  H        14.5678968124        6.8828238780        7.4954110908
  O        10.8939004903        1.5724634893        5.5073424727
  H        11.0416464628        0.4768723797        5.5809535567
  H        10.2413472771        1.5936986290        4.7983647835
  O        24.2066826021        4.4874736620        9.1421996554
  H        23.9968108626        4.3485941345        8.1692791766
  H        24.4038839023        5.4545972723        9.2141607666
  O         9.3756435065        4.6868887417        7.1075025540
  H         9.0953508297        4.9916352487        8.0169769410
  H         8.6334681848        4.7210256931        6.4520902809
  O        11.6672299531        8.1149812249        6.8389898210
  H        12.2035317105        9.0292783479        6.8013301999
  H        11.9272106257        7.1050661558        6.4786103731
  O        16.4803177250        5.9000958596        5.8409769967
  H        17.4067629858        5.7880549924        5.4821887566
  H        16.2823862920        6.9105116905        5.5216577654
  O        12.7930174125       -0.7908403679        7.8659253413
  H        11.9344642412       -0.7738544655        8.4306868140
  H        13.3881870969       -0.7685369472        8.6238847222
  O        19.4035284162        2.6403922978        9.0912535114
  H        19.2178839137        1.6207512082        8.9587597686
  H        20.3230321316        2.7012491687        9.3715287763
  O        20.3100525073        8.1240524386        5.4786870819
  H        20.1590107858        8.0693322496        4.5163086630
  H        20.5818430866        9.0590555878        5.5896024191
  O        14.4576240912        7.0246627341        3.0547435627
  H        15.2194246770        7.0051038585        2.4341032072
  H        14.0789428158        8.0479100010        2.9335845934
  O        11.3261228932        1.5256174294        8.8365071591
  H        10.7666834730        1.6001637754        9.6771295794
  H        10.6269706593        1.5628675487        8.1661339161
  O        14.2668814750        2.6190876025       10.9551068614
  H        14.3265011220        1.6515925607       11.1668352229
  H        15.2474956808        2.7864518204       10.9588378325
  O        16.1985339459        3.6489498436        9.1100608058
  H        17.0235840779        3.8690669774        9.6085898437
  H        15.8084692064        4.5292413927        9.2246383978
  O        14.2448250454        5.6497690551       10.7783673341
  H        14.1861975799        4.6937671203       11.0585936742
  H        14.9536884770        5.9226428689       11.4360692415
  O        21.4752341954        4.1903634686        9.7985067579
  H        21.2619531999        4.4501414689        8.8346989214
  H        22.4253873776        4.5523492853        9.9063721414
     166
 i =      226, time =       67.800, E =     -1044.2366234272
  C        27.8441677457        5.7199643298        6.2478314554
  O        27.7767987329        6.9612505995        6.6524613681
  O        28.8006739271        4.9971596929        5.7465788056
  C        26.4747124276        4.9036861662        6.5102536066
  H        26.7058565898        4.0071739361        5.8830356675
  H        26.4689499884        4.6078232075        7.5994448901
  C        25.4285943533        5.8600846420        5.9644434750
  H        24.4614714825        5.7353800514        6.4733984807
  H        25.7538769192        6.9183306145        6.1533935726
  C        25.3012474460        5.7239887046        4.4368860247
  H        26.3257550859        5.6151862932        4.1528018113
  C        25.1337919140        6.9694838044        3.1206129940
  O        24.9096068829        8.1408046271        3.1578126945
  O        25.3094373400        6.0551127181        2.2698430816
  C        24.4794063134        4.5204730050        3.8987292323
  H        24.5953027259        4.4797369530        2.8294882096
  H        24.9993118346        3.6267950243        4.3916392078
  C        22.9458810003        4.5955799950        4.2425238865
  H        22.5822515328        5.6427436567        4.1561177524
  C        22.9131723710        4.3596081084        5.8878982939
  O        21.9711278663        4.7856874064        6.6986259913
  O        23.8821059802        3.6524668432        6.3226934473
  C        21.9645662531        3.7433497463        3.3505397005
  H        22.3343962175        3.4436417162        2.3893221518
  H        21.7724125760        2.7613298954        3.8529822917
  C        20.6037283011        4.6014145363        3.1969586219
  H        20.4234823955        4.8246034920        4.2907670213
  C        20.8934451885        5.8392859290        2.3601130423
  O        21.5024577939        5.7869600937        1.2878507472
  O        20.2397294490        6.9857562348        2.6642785279
  C        19.0755447327        4.6666142519        2.7003275555
  H        19.0234735056        4.6993927405        1.5865385292
  H        18.8707132514        5.6453742359        3.0919379892
  C        18.2374547441        3.4517821181        3.2868676870
  H        18.8030962668        2.5977065815        3.0190619756
  C        18.3889426784        3.6264796955        4.8632588576
  O        18.2260349256        4.7871206604        5.3020900390
  O        18.6382790997        2.7127850894        5.6797570451
  C        16.7813042689        3.0554003915        3.1584698660
  H        16.4368836106        2.6146683789        2.2207667973
  H        16.5858818134        2.5976036031        4.0956387142
  C        15.9962347420        4.5498233715        3.0698828072
  H        16.7254560503        5.3777429054        3.2795894906
  C        15.8885661361        4.7346194672        1.5180175219
  O        16.4371640105        5.7993707158        1.0239130073
  O        15.4919185012        3.8030482099        0.7396041620
  C        14.8711947029        4.6140525330        4.0716840267
  H        15.4082665619        4.4336274248        5.0236119209
  H        14.5563584201        5.6472586995        4.2053479282
  C        14.4428809280        1.6392401284        3.5344248048
  O        14.5664250742        1.5594017595        2.3788744141
  O        14.4340010189        1.5491808421        4.7300115294
  C        13.8307891569        3.7456300518        3.5263313943
  H        13.8630004334        3.6477249649        2.4289777038
  C        12.4270658353        3.5416045518        3.9302468170
  H        12.1558962823        2.6609237793        3.3190978985
  H        12.0776641579        3.0354063221        4.9059488129
  C        11.5778220428        4.6861683620        3.3778424930
  H        11.7738669356        4.7436879793        2.3190796543
  C        12.0206905595        5.8612411322        3.9945126787
  O        12.6187425901        5.8616224313        5.1899578104
  O        11.6319741139        6.9849940236        3.5149804295
  C        10.0890862154        4.6662694806        3.5976951917
  H         9.8353759223        4.5564411446        4.6700136121
  H         9.8154583588        5.7082234983        3.3538826924
  C         9.4125908738        3.6628951234        2.5921703082
  H         9.7619005449        2.6802546881        2.9776178962
  C         9.9203489965        3.7066244334        1.0957481720
  O         9.6534810365        2.7126992083        0.3161824823
  O        10.6942539331        4.6476979209        0.7666916689
  C         7.8404679552        3.6285407711        2.6477868551
  H         7.2677282892        4.2282425480        1.9680489627
  H         7.7256020546        2.5578732780        2.4842907138
  C         7.2432938305        3.9281800050        4.0037475055
  H         7.7369436051        3.5185673137        4.7967021856
  C         7.3385277483        5.4666024646        4.1795752519
  O         6.9630571777        5.9153835709        3.0738323019
  O         7.6899560749        5.8343512763        5.3281769952
  C         5.6829724176        3.6858199264        4.1788157441
  H         5.2369870921        3.9608797009        3.2334263308
  H         5.3493540613        4.2661858672        5.0661351115
  C         5.2319527493        2.1301151465        4.3474948818
  H         6.0577514474        1.6242091864        3.8420907904
  C         5.4947285510        1.6451133587        5.8425440903
  O         5.8313901532        2.6713725918        6.6430292152
  O         5.3122928340        0.4196830082        6.0287771288
  C         3.7940072286        1.6151977140        3.8020758337
  H         3.9589852328        1.5669002605        2.6692178904
  H         3.7400119069        0.5216476180        4.2014278980
  C         2.7382769291        2.7662409952        4.0267655004
  H         3.2705710830        3.7148333269        3.8623808410
  C         1.5617482044        2.8722463476        3.0969757588
  O         1.8923093023        3.2934208574        1.9197965390
  O         0.2911269778        2.7596468552        3.4099056967
  C         2.2409505774        2.7349410374        5.4972556273
  H         2.5404166384        1.6615527815        5.8269084879
  H         2.7568012022        3.4958863127        6.0724412597
  H         1.1638420830        2.7548573491        5.4633737988
 Cu        19.9159428586        4.0391210665        6.9543059239
 Pb        13.3777927711        4.0834761717        6.4060422094
  O        20.7608477978        7.0077008573       10.4384209941
  H        20.6286890927        5.9594380034       10.2599991552
  H        21.1670397833        7.0015912986       11.3424710731
  O        18.3751472530        4.7862013722        9.5254018012
  H        19.3468930457        4.6587792694        9.6352459406
  H        18.2204967871        5.7162398870        9.8068876422
  O        15.0524398962        1.5938283066        7.6594718058
  H        14.9462860946        1.6886962654        8.5873443519
  H        15.1674500036        0.4512634057        7.5976796011
  O        12.2835531232        5.9606097370        8.4289246244
  H        11.8978809144        5.7937331844        9.3317805330
  H        12.2559993441        6.9821791658        8.3544677744
  O        19.2928621893        5.8505284600        7.0003948479
  H        18.9773733307        5.8602989214        7.9807537303
  H        19.5280264959        6.8718277645        6.9953956861
  O        21.1794188588        2.6775352507        6.5067023880
  H        22.1332137378        2.7391044957        6.6627933835
  H        21.0578320441        1.6654797496        6.4708465108
  O        17.7929865242        0.4043694954        4.6529251664
  H        17.7979573440       -0.6887888328        4.6391135385
  H        18.0846271496        0.3907627684        5.6471381787
  O        14.8051393354        5.8431881392        7.5257826855
  H        15.6960014333        5.8215273019        6.9712805763
  H        14.5672992604        6.8830294759        7.5032905865
  O        10.8922048513        1.5754248386        5.5099880106
  H        11.0390466794        0.4838837467        5.5862550840
  H        10.2440054708        1.5929572119        4.7926295176
  O        24.2082412412        4.4894001147        9.1430744677
  H        23.9939706172        4.3498208333        8.1653642649
  H        24.4167565317        5.4501885622        9.2163071051
  O         9.3760510671        4.6867881147        7.1110650037
  H         9.0988165409        4.9857907229        8.0104580044
  H         8.6252204757        4.7127448378        6.4659313648
  O        11.6668898799        8.1150679885        6.8418000425
  H        12.2039967128        9.0302522333        6.7943125688
  H        11.9275056444        7.1093584011        6.4743332209
  O        16.4785470322        5.8988472479        5.8413006636
  H        17.4006205624        5.7883518498        5.4842884740
  H        16.2678739069        6.9117447819        5.5247997017
  O        12.7947207298       -0.7949680133        7.8683799451
  H        11.9435273625       -0.7733832533        8.4409870663
  H        13.3972931777       -0.7671333219        8.6168201316
  O        19.4042412105        2.6408749353        9.0904695645
  H        19.2088457148        1.6256630600        8.9585842969
  H        20.3320657782        2.6998875279        9.3785672327
  O        20.3101244736        8.1198081769        5.4794178910
  H        20.1729160090        8.0661784669        4.5187714218
  H        20.5805106519        9.0647989990        5.6002243346
  O        14.4600649322        7.0261145021        3.0516838984
  H        15.2188137344        7.0017408052        2.4216101083
  H        14.0797027448        8.0399148121        2.9265337825
  O        11.3217289475        1.5270755462        8.8357756749
  H        10.7563857462        1.6054674125        9.6652882002
  H        10.6238366846        1.5668305800        8.1620550328
  O        14.2664578563        2.6176281627       10.9575316630
  H        14.3283610106        1.6522340860       11.1739412185
  H        15.2495702057        2.7771186897       10.9605230396
  O        16.1971840404        3.6478878512        9.1094941009
  H        17.0248722604        3.8628765029        9.6099133065
  H        15.8119417518        4.5309482300        9.2275013964
  O        14.2441982517        5.6494127127       10.7824474337
  H        14.1849793846        4.6882066677       11.0690472063
  H        14.9645850638        5.9275074520       11.4398546217
  O        21.4750848935        4.1927977038        9.7993245822
  H        21.2607658311        4.4587214583        8.8385202499
  H        22.4273551464        4.5369419350        9.9109229229
     166
 i =      227, time =       68.100, E =     -1044.2400635015
  C        27.8456835603        5.7162453745        6.2460771677
  O        27.7738572475        6.9624993670        6.6508957307
  O        28.8043052638        4.9947267100        5.7496263453
  C        26.4764013464        4.9020789549        6.5067568611
  H        26.7002595486        4.0123628734        5.8824584159
  H        26.4664726223        4.6060770356        7.6071129946
  C        25.4288579439        5.8580542084        5.9665457233
  H        24.4624669184        5.7337517872        6.4753288228
  H        25.7552231581        6.9164943672        6.1596333288
  C        25.2992838898        5.7228749242        4.4390433861
  H        26.3292069967        5.6288268031        4.1433437719
  C        25.1349724883        6.9714279884        3.1167496513
  O        24.9141289582        8.1408626770        3.1543236768
  O        25.3086841630        6.0536379420        2.2711655296
  C        24.4764988596        4.5194857700        3.8996335693
  H        24.6020461506        4.4761806347        2.8289487945
  H        25.0014624780        3.6259796461        4.3897934764
  C        22.9467013860        4.5946169091        4.2424836085
  H        22.5800936191        5.6372102737        4.1633620875
  C        22.9153832893        4.3594998262        5.8873752766
  O        21.9704807534        4.7829980567        6.6990580057
  O        23.8882137544        3.6548539951        6.3244685941
  C        21.9649921046        3.7445512486        3.3508262944
  H        22.3327883639        3.4489677960        2.3819359643
  H        21.7630578139        2.7589546828        3.8466585245
  C        20.6048626651        4.6040650724        3.1975257535
  H        20.4257061529        4.8282721848        4.2855622420
  C        20.8930712272        5.8396864916        2.3592667931
  O        21.5062651438        5.7863195495        1.2886144000
  O        20.2391054085        6.9852738890        2.6637892024
  C        19.0748789910        4.6658594180        2.6979036346
  H        19.0218844165        4.6971432601        1.5851136380
  H        18.8755322707        5.6388756414        3.0749937188
  C        18.2358668617        3.4524068670        3.2888567860
  H        18.8058434450        2.5953746015        3.0267753408
  C        18.3873010731        3.6267862494        4.8649111863
  O        18.2257431678        4.7876250862        5.2997700829
  O        18.6402186849        2.7121429847        5.6786849205
  C        16.7806132806        3.0551225877        3.1564244181
  H        16.4274599313        2.6180940561        2.2239555059
  H        16.5875489310        2.6036865305        4.0993431588
  C        15.9946594205        4.5517503681        3.0684721446
  H        16.7333801821        5.3737540111        3.2762462542
  C        15.8884450210        4.7338917223        1.5159447073
  O        16.4379509119        5.7997635261        1.0187682391
  O        15.4941945883        3.7987937568        0.7440862352
  C        14.8703975745        4.6174857704        4.0722569120
  H        15.4139964490        4.4384964602        5.0237659315
  H        14.5491854663        5.6518910220        4.2022363940
  C        14.4432245516        1.6426002344        3.5309629130
  O        14.5701411382        1.5560863278        2.3736583760
  O        14.4348474707        1.5519992488        4.7280322405
  C        13.8298007635        3.7483734023        3.5228696704
  H        13.8608309391        3.6630401810        2.4318754533
  C        12.4275270234        3.5414894977        3.9304536347
  H        12.1483632794        2.6515786235        3.3104608996
  H        12.0951856168        3.0309560549        4.9045434955
  C        11.5748802403        4.6840948208        3.3770870101
  H        11.7790270812        4.7374655706        2.3240644722
  C        12.0224767334        5.8603938667        3.9937112190
  O        12.6223603028        5.8640931359        5.1878467846
  O        11.6340760868        6.9885096231        3.5156143639
  C        10.0878947162        4.6675990323        3.5954886303
  H         9.8438132962        4.5547697647        4.6730035325
  H         9.8168100036        5.7165850769        3.3576114317
  C         9.4097187203        3.6610623180        2.5914551402
  H         9.7561796859        2.6742696482        2.9806177615
  C         9.9217626807        3.7050305217        1.0944190550
  O         9.6518488493        2.7124674134        0.3145016516
  O        10.6983766792        4.6444782491        0.7660821570
  C         7.8390285651        3.6300936302        2.6481378135
  H         7.2603750349        4.2317757278        1.9664826965
  H         7.7162267806        2.5566450271        2.4805299965
  C         7.2426932486        3.9275887883        4.0011164083
  H         7.7359498334        3.5164485684        4.7996855235
  C         7.3388182657        5.4636825681        4.1792309059
  O         6.9627182945        5.9180990019        3.0750609025
  O         7.6900470638        5.8346086501        5.3278638319
  C         5.6825541333        3.6838272759        4.1793506628
  H         5.2269881764        3.9612079251        3.2317988171
  H         5.3459978045        4.2678900337        5.0668442350
  C         5.2338762851        2.1278990926        4.3485291816
  H         6.0570039311        1.6137244826        3.8435593569
  C         5.4966041992        1.6451644981        5.8422126263
  O         5.8298837899        2.6682788685        6.6440089090
  O         5.3158297355        0.4200357373        6.0281177750
  C         3.7926795750        1.6156860204        3.7991683592
  H         3.9613795981        1.5708453801        2.6747324728
  H         3.7321419360        0.5174795329        4.2066336399
  C         2.7382459611        2.7639653710        4.0260497156
  H         3.2716982630        3.7106775782        3.8663375346
  C         1.5615941679        2.8701324000        3.0941659288
  O         1.8894693202        3.2914524520        1.9173925648
  O         0.2886041937        2.7604803540        3.4073418068
  C         2.2401868871        2.7330107079        5.4951583094
  H         2.5365270066        1.6737189891        5.8228974094
  H         2.7644299256        3.4966188132        6.0696190447
  H         1.1600363599        2.7645470872        5.4717456396
 Cu        19.9160433017        4.0373853683        6.9540354251
 Pb        13.3779886201        4.0847373067        6.4064104363
  O        20.7608173090        7.0056076784       10.4387636793
  H        20.6280404007        5.9520653494       10.2535114800
  H        21.1635807250        6.9982181903       11.3438493809
  O        18.3739527448        4.7901015165        9.5304218003
  H        19.3383053651        4.6560019552        9.6521849388
  H        18.2164139601        5.7161565153        9.8186383257
  O        15.0539920504        1.5978334560        7.6601510269
  H        14.9493172443        1.6851325727        8.5851687155
  H        15.1648565651        0.4557650605        7.5909445463
  O        12.2845620374        5.9633303883        8.4294341743
  H        11.8986255685        5.7934707551        9.3254370001
  H        12.2578584079        6.9788108668        8.3570549240
  O        19.2898556017        5.8487528197        7.0002721647
  H        18.9609582953        5.8664484995        7.9706972432
  H        19.5248703042        6.8703211242        6.9959651489
  O        21.1783956106        2.6759840866        6.5032494983
  H        22.1386247936        2.7397682607        6.6584856387
  H        21.0609231008        1.6590489275        6.4770429406
  O        17.7904019604        0.4049765233        4.6511130516
  H        17.7864468799       -0.6939188527        4.6353374129
  H        18.0916132231        0.3963193425        5.6387927306
  O        14.8051234708        5.8439551995        7.5242655698
  H        15.7080922704        5.8202531713        6.9716884397
  H        14.5649247444        6.8846679958        7.5114693229
  O        10.8896862038        1.5783231284        5.5129955452
  H        11.0374471147        0.4888213660        5.5900378944
  H        10.2458242843        1.5909847058        4.7885189463
  O        24.2099341130        4.4905791548        9.1436977899
  H        23.9941747345        4.3501446258        8.1630759941
  H        24.4304180425        5.4469080814        9.2203673797
  O         9.3765151960        4.6865018798        7.1141985910
  H         9.1033439089        4.9795268627        8.0015060541
  H         8.6177090775        4.7037614886        6.4783608996
  O        11.6658776450        8.1150480238        6.8442302223
  H        12.2026203525        9.0317350924        6.7857219678
  H        11.9249751766        7.1122522716        6.4701030976
  O        16.4769029387        5.8970895819        5.8421140384
  H        17.3935824076        5.7867028462        5.4831123229
  H        16.2545710729        6.9126597914        5.5283078521
  O        12.7970780069       -0.7990349124        7.8712172066
  H        11.9522826594       -0.7743078500        8.4481397152
  H        13.4066781205       -0.7649605080        8.6105425197
  O        19.4053383755        2.6413114491        9.0896361746
  H        19.2007032961        1.6300452277        8.9593282266
  H        20.3426039874        2.6966897384        9.3860618076
  O        20.3096629525        8.1160475358        5.4802960664
  H        20.1854501998        8.0626614522        4.5198309452
  H        20.5794453301        9.0694383981        5.6094327841
  O        14.4631004803        7.0273375957        3.0494367612
  H        15.2213623026        7.0003379661        2.4103975010
  H        14.0826440325        8.0311746506        2.9203455741
  O        11.3166434970        1.5287171215        8.8350129977
  H        10.7468490687        1.6091825350        9.6512696496
  H        10.6194724293        1.5687538960        8.1555457506
  O        14.2659581393        2.6168695988       10.9596481720
  H        14.3321512571        1.6511400297       11.1809709779
  H        15.2497678264        2.7704519853       10.9618624772
  O        16.1953689381        3.6469744537        9.1091317073
  H        17.0282883935        3.8550096822        9.6130276585
  H        15.8156564396        4.5344791006        9.2287659325
  O        14.2439615356        5.6487228010       10.7862541957
  H        14.1833382678        4.6824118873       11.0790148149
  H        14.9762611462        5.9327119278       11.4460679841
  O        21.4756574101        4.1956623375        9.8003818553
  H        21.2586475669        4.4672520508        8.8450207025
  H        22.4296789964        4.5201118637        9.9158036065
     166
 i =      228, time =       68.400, E =     -1044.2418772846
  C        27.8472081130        5.7129062308        6.2445818241
  O        27.7710990840        6.9639391730        6.6492009289
  O        28.8074105888        4.9928700117        5.7531735365
  C        26.4781740125        4.9006941197        6.5034002449
  H        26.6935541519        4.0182756434        5.8849672747
  H        26.4635134651        4.6053383191        7.6140080918
  C        25.4293443977        5.8557964886        5.9684681975
  H        24.4637707966        5.7330953525        6.4767606118
  H        25.7589307599        6.9142209931        6.1631697826
  C        25.2966251977        5.7221898765        4.4406939730
  H        26.3332467869        5.6420715695        4.1351512928
  C        25.1370409385        6.9735254156        3.1136980084
  O        24.9189640254        8.1414905791        3.1514488845
  O        25.3077696789        6.0514745634        2.2725464411
  C        24.4743550359        4.5184833462        3.8999141887
  H        24.6081403021        4.4733618333        2.8283803267
  H        25.0029490997        3.6242853611        4.3866631906
  C        22.9469486251        4.5940821419        4.2430126081
  H        22.5766068400        5.6334005808        4.1676062768
  C        22.9182061768        4.3597793246        5.8866073508
  O        21.9703520289        4.7807048615        6.6993789620
  O        23.8943058865        3.6569713210        6.3251969074
  C        21.9643811793        3.7456268348        3.3521616319
  H        22.3303630315        3.4555937283        2.3752013628
  H        21.7504764052        2.7573941403        3.8386512180
  C        20.6055518773        4.6079881510        3.1974955135
  H        20.4282149400        4.8306048042        4.2825661541
  C        20.8920813196        5.8399732362        2.3580774501
  O        21.5098560413        5.7854728065        1.2889356206
  O        20.2384769491        6.9845930488        2.6629919914
  C        19.0740511810        4.6649926700        2.6950296393
  H        19.0203611292        4.6939764367        1.5831187033
  H        18.8797631569        5.6339742228        3.0568361265
  C        18.2344864578        3.4531929032        3.2911553693
  H        18.8064577383        2.5945792076        3.0339913869
  C        18.3857512105        3.6276789375        4.8669002475
  O        18.2256579222        4.7881691416        5.2968142134
  O        18.6422390792        2.7114195765        5.6776154485
  C        16.7809228665        3.0545025866        3.1544201816
  H        16.4199745743        2.6217344819        2.2284677795
  H        16.5883293495        2.6080830072        4.1036680711
  C        15.9935994432        4.5543398463        3.0677785093
  H        16.7389159538        5.3687585499        3.2716110954
  C        15.8883492206        4.7333670743        1.5136421535
  O        16.4385391728        5.8001445788        1.0141442977
  O        15.4963079499        3.7942952999        0.7486275213
  C        14.8699391315        4.6209678088        4.0727122375
  H        15.4185073882        4.4460523638        5.0268610237
  H        14.5425292776        5.6575382811        4.2024726251
  C        14.4433024480        1.6462070205        3.5273671317
  O        14.5736018110        1.5527971035        2.3677660477
  O        14.4353201241        1.5547063168        4.7254682271
  C        13.8284439416        3.7509855032        3.5190034966
  H        13.8595489138        3.6777102231        2.4332168411
  C        12.4272895310        3.5415669104        3.9301551898
  H        12.1399945555        2.6437871060        3.3000129734
  H        12.1100852649        3.0278305130        4.9028097851
  C        11.5718976568        4.6824208229        3.3764838366
  H        11.7834164783        4.7302486409        2.3296999647
  C        12.0246711732        5.8601637633        3.9928257796
  O        12.6259870408        5.8663979583        5.1855966887
  O        11.6357428047        6.9913399637        3.5161659680
  C        10.0861439631        4.6696115807        3.5932457996
  H         9.8528432212        4.5539450156        4.6754741149
  H         9.8183964114        5.7261753979        3.3621947184
  C         9.4071381407        3.6594221987        2.5903113104
  H         9.7510349140        2.6693690133        2.9845064505
  C         9.9224521648        3.7037085536        1.0926576051
  O         9.6502520667        2.7126313175        0.3126632696
  O        10.7020874190        4.6411101342        0.7649589732
  C         7.8373965619        3.6312939239        2.6490699509
  H         7.2531321479        4.2353267854        1.9670563192
  H         7.7052061915        2.5553970134        2.4782591202
  C         7.2418836643        3.9272276616        3.9991342839
  H         7.7344707453        3.5151752678        4.8035421401
  C         7.3388538274        5.4601229912        4.1787601030
  O         6.9631486675        5.9205132515        3.0765838586
  O         7.6901026724        5.8351820467        5.3277936140
  C         5.6825210399        3.6818642034        4.1799462736
  H         5.2153034050        3.9609175905        3.2315560449
  H         5.3440929291        4.2697617681        5.0657038007
  C         5.2355511350        2.1252514303        4.3498805627
  H         6.0558648545        1.6023229136        3.8440788178
  C         5.4985374710        1.6449141290        5.8420082374
  O         5.8277793180        2.6652895169        6.6455175513
  O         5.3202267120        0.4211734392        6.0279173587
  C         3.7912103916        1.6162462189        3.7956511704
  H         3.9624156177        1.5726029873        2.6815671662
  H         3.7245705199        0.5121771185        4.2107701665
  C         2.7390182530        2.7620803399        4.0250217836
  H         3.2716276952        3.7085001760        3.8695931669
  C         1.5607321625        2.8686111969        3.0922673635
  O         1.8869402730        3.2897631297        1.9150397731
  O         0.2861233491        2.7612601658        3.4047981043
  C         2.2389373080        2.7308849600        5.4927305875
  H         2.5323339163        1.6857582289        5.8187032933
  H         2.7712248527        3.4970334358        6.0663436393
  H         1.1585062070        2.7711213742        5.4784834772
 Cu        19.9163630271        4.0358496772        6.9535566689
 Pb        13.3783077873        4.0859281453        6.4069211493
  O        20.7612152332        7.0032050589       10.4384808188
  H        20.6266718060        5.9475871246       10.2495862813
  H        21.1617623874        6.9944203254       11.3477074575
  O        18.3723797857        4.7936256057        9.5354876165
  H        19.3283015667        4.6541139126        9.6710794694
  H        18.2109597464        5.7166825872        9.8302123533
  O        15.0556985433        1.6010709735        7.6606127998
  H        14.9514871971        1.6829557078        8.5854455289
  H        15.1648278583        0.4640952111        7.5835160386
  O        12.2849412161        5.9655031414        8.4300060531
  H        11.8997996907        5.7956579849        9.3186640917
  H        12.2581895828        6.9749254590        8.3559383621
  O        19.2866764823        5.8473801476        7.0001913268
  H        18.9436233310        5.8713453522        7.9618707772
  H        19.5241046089        6.8705877301        6.9950178561
  O        21.1782096721        2.6744146761        6.4996252192
  H        22.1450257825        2.7409622149        6.6541715822
  H        21.0636373856        1.6538359197        6.4831037266
  O        17.7880019433        0.4057885417        4.6492976616
  H        17.7739145970       -0.7003571665        4.6298189550
  H        18.0998168584        0.4014441672        5.6268797616
  O        14.8049438084        5.8448544707        7.5226574067
  H        15.7192516283        5.8190140119        6.9703811228
  H        14.5606388935        6.8870571933        7.5215517573
  O        10.8872313012        1.5810801704        5.5163029610
  H        11.0380171250        0.4924006839        5.5958607296
  H        10.2465456186        1.5913492069        4.7856386667
  O        24.2111939847        4.4917433787        9.1443863019
  H        23.9938040434        4.3516364216        8.1634405467
  H        24.4439744808        5.4438256349        9.2238919786
  O         9.3773718830        4.6856908705        7.1171711150
  H         9.1063449420        4.9761129888        7.9925440332
  H         8.6107241834        4.6935013798        6.4908236438
  O        11.6646211288        8.1153025487        6.8468340768
  H        12.2005505902        9.0320674564        6.7786954779
  H        11.9231492153        7.1144426792        6.4671499010
  O        16.4748022865        5.8957629166        5.8429930367
  H        17.3881614267        5.7869195280        5.4808860459
  H        16.2408831699        6.9120150368        5.5322755742
  O        12.7991795199       -0.8024508345        7.8748448217
  H        11.9633230455       -0.7765442136        8.4551007582
  H        13.4154288827       -0.7615207024        8.6062835509
  O        19.4072894649        2.6410837969        9.0891829085
  H        19.1938968482        1.6343550780        8.9603664476
  H        20.3514826486        2.6958461501        9.3948680217
  O        20.3095599794        8.1121575100        5.4815898068
  H        20.1978599256        8.0622428009        4.5223329000
  H        20.5786992267        9.0747451312        5.6188030985
  O        14.4657912597        7.0278240160        3.0471022224
  H        15.2217916730        6.9962798555        2.3999713320
  H        14.0839760952        8.0209171431        2.9161604184
  O        11.3116585589        1.5314331530        8.8338240984
  H        10.7377721732        1.6118780876        9.6402005544
  H        10.6147899088        1.5688505945        8.1521880985
  O        14.2658483064        2.6159093806       10.9622936761
  H        14.3362119742        1.6495172730       11.1909293687
  H        15.2481028892        2.7671582773       10.9621094807
  O        16.1940349296        3.6461269592        9.1077947248
  H        17.0305913543        3.8465710434        9.6182831159
  H        15.8187051171        4.5401504566        9.2294010651
  O        14.2440289744        5.6486269506       10.7897672491
  H        14.1799944377        4.6769432565       11.0882037549
  H        14.9864977862        5.9370250132       11.4494180940
  O        21.4767451664        4.1987660237        9.8015664848
  H        21.2539021511        4.4771779706        8.8498071678
  H        22.4303458010        4.5043355832        9.9207943743
     166
 i =      229, time =       68.700, E =     -1044.2425902317
  C        27.8492411254        5.7107212999        6.2426292888
  O        27.7682667733        6.9652034838        6.6477355479
  O        28.8104805638        4.9908315672        5.7570558468
  C        26.4800988863        4.8999942232        6.4994717814
  H        26.6869905495        4.0208435402        5.8860714065
  H        26.4626263206        4.6038452149        7.6183441047
  C        25.4294666295        5.8534736691        5.9703441958
  H        24.4657797897        5.7334690046        6.4791044529
  H        25.7610964772        6.9112188656        6.1654163315
  C        25.2942173900        5.7216804591        4.4420167891
  H        26.3391394038        5.6548680947        4.1308842958
  C        25.1385126398        6.9751881484        3.1111823289
  O        24.9238453210        8.1425598170        3.1485222907
  O        25.3071431035        6.0486825741        2.2739224868
  C        24.4723636713        4.5172633516        3.9003118118
  H        24.6129859700        4.4715069022        2.8266043026
  H        25.0037784764        3.6223286689        4.3849191960
  C        22.9474642045        4.5939294196        4.2430959777
  H        22.5752610055        5.6305086837        4.1711917121
  C        22.9211243675        4.3598708356        5.8856597058
  O        21.9708877364        4.7784004441        6.6997429099
  O        23.9005277472        3.6587852769        6.3262519615
  C        21.9633970555        3.7472768949        3.3536633202
  H        22.3290025842        3.4617336952        2.3711010534
  H        21.7375892638        2.7543524858        3.8338125938
  C        20.6057271589        4.6115008928        3.1973821767
  H        20.4336096684        4.8320075057        4.2797755546
  C        20.8911571177        5.8406735313        2.3573886118
  O        21.5135288007        5.7840371109        1.2891685720
  O        20.2376300929        6.9848646532        2.6628681759
  C        19.0734918037        4.6631391001        2.6924292026
  H        19.0190754076        4.6892509468        1.5819634654
  H        18.8822395915        5.6293169399        3.0394881102
  C        18.2332718726        3.4537202002        3.2939907687
  H        18.8046116901        2.5920956848        3.0412344644
  C        18.3848094035        3.6283236529        4.8690460363
  O        18.2257024401        4.7887338318        5.2936910306
  O        18.6444350708        2.7109998837        5.6765705780
  C        16.7820530056        3.0543539707        3.1527013838
  H        16.4144363121        2.6260391839        2.2346932986
  H        16.5861902320        2.6118904109        4.1063955795
  C        15.9924781709        4.5571288053        3.0668094342
  H        16.7416056472        5.3630810847        3.2672747583
  C        15.8877601379        4.7330279770        1.5103154663
  O        16.4391157086        5.8001742118        1.0099069330
  O        15.4991247975        3.7897642653        0.7532381845
  C        14.8702613227        4.6241311478        4.0734557987
  H        15.4223374348        4.4528316766        5.0289603615
  H        14.5378765165        5.6631139750        4.2036199833
  C        14.4427328549        1.6487857644        3.5233533149
  O        14.5779201023        1.5494947989        2.3621894477
  O        14.4357748241        1.5572883372        4.7229058402
  C        13.8274469712        3.7542259888        3.5147667281
  H        13.8566421697        3.6921356653        2.4335811822
  C        12.4270518881        3.5414643723        3.9298555962
  H        12.1307530860        2.6364872665        3.2923467377
  H        12.1250214312        3.0243752377        4.8996600712
  C        11.5688936474        4.6806833088        3.3767268166
  H        11.7884982609        4.7214428505        2.3334247867
  C        12.0272883265        5.8606207314        3.9920030875
  O        12.6295560947        5.8682743783        5.1841094559
  O        11.6372569879        6.9936842094        3.5168114937
  C        10.0842605762        4.6709928500        3.5911776336
  H         9.8605903665        4.5561774740        4.6773695796
  H         9.8177262159        5.7372368253        3.3648886766
  C         9.4046487732        3.6587036344        2.5891677537
  H         9.7471115561        2.6634311483        2.9882313068
  C         9.9230337196        3.7031397853        1.0905798785
  O         9.6487704315        2.7125645613        0.3109112635
  O        10.7053711338        4.6376926328        0.7644999886
  C         7.8355253763        3.6329351056        2.6501919748
  H         7.2472441270        4.2386267787        1.9624228108
  H         7.6924961000        2.5560751940        2.4756761666
  C         7.2416694615        3.9271119945        3.9974371529
  H         7.7347143485        3.5124285189        4.8099702855
  C         7.3393718677        5.4568252479        4.1780438083
  O         6.9635171719        5.9226874484        3.0781580798
  O         7.6904439499        5.8360232508        5.3278334093
  C         5.6829265410        3.6800349736        4.1803286361
  H         5.2046931919        3.9610986964        3.2317701453
  H         5.3416213939        4.2728520016        5.0643858557
  C         5.2372958827        2.1228697118        4.3506041594
  H         6.0529592064        1.5913598802        3.8425790271
  C         5.5004964660        1.6445834814        5.8413716736
  O         5.8253622158        2.6626534360        6.6466176607
  O         5.3241633899        0.4222708202        6.0273760767
  C         3.7904638344        1.6174516915        3.7924275506
  H         3.9628593890        1.5754972797        2.6894903501
  H         3.7164238815        0.5076609469        4.2130092419
  C         2.7400439826        2.7599376560        4.0242521770
  H         3.2705451978        3.7060827859        3.8721099389
  C         1.5599585475        2.8670248275        3.0900340755
  O         1.8844300631        3.2886955772        1.9128138011
  O         0.2842324975        2.7618475068        3.4021165331
  C         2.2372657918        2.7282669810        5.4908965376
  H         2.5274695392        1.6930894182        5.8121382783
  H         2.7821401685        3.4966019647        6.0607158767
  H         1.1608758851        2.7790143534        5.4850568573
 Cu        19.9169034068        4.0342653555        6.9530675680
 Pb        13.3782369621        4.0871195859        6.4076090778
  O        20.7609643387        7.0011049297       10.4386271129
  H        20.6251665044        5.9460494429       10.2449998422
  H        21.1616394143        6.9895886064       11.3514928088
  O        18.3703917802        4.7968185648        9.5405736012
  H        19.3184431750        4.6511007164        9.6913072887
  H        18.2084212844        5.7182625163        9.8394065490
  O        15.0573810082        1.6038565626        7.6606522219
  H        14.9556372330        1.6801968383        8.5889888575
  H        15.1668195780        0.4768770498        7.5749080937
  O        12.2861731915        5.9674731717        8.4304904826
  H        11.9018487864        5.7972110945        9.3109916211
  H        12.2574252809        6.9721705758        8.3548126594
  O        19.2838152120        5.8464045262        7.0005638352
  H        18.9259908910        5.8724667979        7.9529238522
  H        19.5223682535        6.8721928242        6.9934216583
  O        21.1779468585        2.6729065412        6.4957363875
  H        22.1502173223        2.7423096036        6.6518296971
  H        21.0661739285        1.6467296423        6.4873959840
  O        17.7853651160        0.4065701629        4.6471219881
  H        17.7640227390       -0.7071657760        4.6260683278
  H        18.1058516536        0.4072031560        5.6116815711
  O        14.8051250159        5.8459556500        7.5208617351
  H        15.7280039474        5.8177852143        6.9692567656
  H        14.5579371909        6.8915587390        7.5316001900
  O        10.8844145209        1.5837345790        5.5201082511
  H        11.0371507935        0.4949941616        5.6005113780
  H        10.2494357679        1.5907053482        4.7837390944
  O        24.2124237267        4.4929018154        9.1452747016
  H        23.9936307464        4.3516625664        8.1629240642
  H        24.4556892551        5.4402705035        9.2258764659
  O         9.3787363530        4.6850703605        7.1198123897
  H         9.1054928149        4.9702003791        7.9856380778
  H         8.6050128087        4.6845686216        6.5011764772
  O        11.6633331667        8.1155920953        6.8494670695
  H        12.1996003266        9.0326606120        6.7703222563
  H        11.9222473314        7.1159766306        6.4630005191
  O        16.4721298944        5.8942458505        5.8438739899
  H        17.3836785841        5.7896425507        5.4799584044
  H        16.2285737850        6.9111548614        5.5373661141
  O        12.8008135124       -0.8051870758        7.8784700623
  H        11.9751579723       -0.7762082366        8.4629763613
  H        13.4270379825       -0.7578054343        8.6025675862
  O        19.4088526629        2.6407007303        9.0893018507
  H        19.1842358564        1.6394458891        8.9619592850
  H        20.3600659102        2.6976440436        9.4019115763
  O        20.3090198652        8.1082799063        5.4822912376
  H        20.2106853182        8.0624480744        4.5259998829
  H        20.5800752767        9.0773344873        5.6257258031
  O        14.4690666510        7.0279507129        3.0445542412
  H        15.2229463606        6.9927301252        2.3911634152
  H        14.0886633294        8.0139670675        2.9107130385
  O        11.3062825146        1.5341230429        8.8322098538
  H        10.7280497293        1.6144594022        9.6292353315
  H        10.6155376844        1.5707345812        8.1494762188
  O        14.2659981173        2.6143601360       10.9643985637
  H        14.3400444406        1.6460563580       11.2012461238
  H        15.2448942994        2.7634937227       10.9634533428
  O        16.1926600643        3.6451669843        9.1062813797
  H        17.0352418422        3.8391804804        9.6217016888
  H        15.8221059863        4.5464208255        9.2312816517
  O        14.2443582317        5.6487140542       10.7930160521
  H        14.1786406868        4.6709256622       11.0964649234
  H        14.9949155754        5.9413168883       11.4512507255
  O        21.4781105816        4.2020587589        9.8026874444
  H        21.2479994062        4.4870028453        8.8535940976
  H        22.4301073233        4.4894372913        9.9267276102
     166
 i =      230, time =       69.000, E =     -1044.2411317873
  C        27.8511928615        5.7083345588        6.2411700798
  O        27.7658627247        6.9662691328        6.6465257714
  O        28.8142264502        4.9886742652        5.7606751209
  C        26.4819536845        4.8986287530        6.4956687997
  H        26.6820211779        4.0214765406        5.8883738250
  H        26.4607854981        4.6041840459        7.6185598893
  C        25.4305286587        5.8512556371        5.9729247576
  H        24.4673665701        5.7348590631        6.4813841874
  H        25.7642538551        6.9093798289        6.1668658875
  C        25.2913302396        5.7211474726        4.4424187099
  H        26.3462371551        5.6649542992        4.1266778607
  C        25.1394412116        6.9763793005        3.1090815073
  O        24.9284020309        8.1441938845        3.1458067189
  O        25.3063389078        6.0463419544        2.2751619417
  C        24.4701083726        4.5170105404        3.9006727760
  H        24.6197426228        4.4703183381        2.8257014518
  H        25.0028227384        3.6230115818        4.3810631714
  C        22.9482699950        4.5935447446        4.2425351096
  H        22.5751868001        5.6294215278        4.1744697552
  C        22.9230941599        4.3600297287        5.8844522869
  O        21.9713890934        4.7755815775        6.7001748133
  O        23.9061786004        3.6602394721        6.3268620384
  C        21.9627654438        3.7488920526        3.3555697637
  H        22.3259519274        3.4702102639        2.3666525323
  H        21.7266548258        2.7504903383        3.8308630976
  C        20.6062028533        4.6148995768        3.1976842763
  H        20.4388777375        4.8335534843        4.2765923719
  C        20.8903202753        5.8409403878        2.3571358329
  O        21.5168859948        5.7825932402        1.2893103125
  O        20.2372026113        6.9851109550        2.6623660558
  C        19.0730609675        4.6618261588        2.6897021322
  H        19.0186451006        4.6838025923        1.5865741588
  H        18.8870870514        5.6254641492        3.0242437845
  C        18.2314141945        3.4540195455        3.2969888152
  H        18.8021289875        2.5886306474        3.0482866910
  C        18.3837080450        3.6296001752        4.8709827808
  O        18.2261965185        4.7895488713        5.2910239918
  O        18.6459433845        2.7101775127        5.6752987366
  C        16.7834515347        3.0546989721        3.1506618670
  H        16.4068121787        2.6296990642        2.2390718603
  H        16.5830960854        2.6189152947        4.1088762303
  C        15.9914374298        4.5603706265        3.0663269116
  H        16.7428091635        5.3577896166        3.2601870661
  C        15.8869721889        4.7328740115        1.5075805848
  O        16.4392578702        5.8005959325        1.0063181965
  O        15.5018583167        3.7854898748        0.7575707178
  C        14.8720941361        4.6275192509        4.0734669665
  H        15.4251618560        4.4563738366        5.0290782992
  H        14.5323515709        5.6664965923        4.2031156189
  C        14.4421376187        1.6505743019        3.5199173674
  O        14.5825404297        1.5456474193        2.3566849290
  O        14.4371192652        1.5601724006        4.7205340834
  C        13.8259081240        3.7574703155        3.5109500292
  H        13.8537037894        3.7021989081        2.4358956240
  C        12.4269814894        3.5403248035        3.9288297880
  H        12.1236833819        2.6292721080        3.2880534955
  H        12.1411668922        3.0174697975        4.8974787550
  C        11.5652793643        4.6792562965        3.3768019636
  H        11.7923771594        4.7122958694        2.3343396308
  C        12.0289073291        5.8611010412        3.9910979368
  O        12.6326217695        5.8706750885        5.1827709626
  O        11.6396019585        6.9957911116        3.5171767458
  C        10.0824659070        4.6722568381        3.5885231393
  H         9.8672692437        4.5578861603        4.6777857451
  H         9.8170194284        5.7485964292        3.3675274189
  C         9.4028768503        3.6581193160        2.5875556689
  H         9.7426474029        2.6591403002        2.9949281758
  C         9.9236686834        3.7026832189        1.0885035170
  O         9.6473520309        2.7130581887        0.3091664206
  O        10.7086171601        4.6349813494        0.7637686374
  C         7.8330511383        3.6348559265        2.6505621165
  H         7.2399373288        4.2437368844        1.9580378859
  H         7.6810921581        2.5595881138        2.4723847795
  C         7.2417303171        3.9269359576        3.9959519772
  H         7.7347124731        3.5096115864        4.8138004642
  C         7.3404287687        5.4536459374        4.1786572036
  O         6.9639243734        5.9242089951        3.0800163356
  O         7.6908088010        5.8370166919        5.3283484308
  C         5.6831319582        3.6776562339        4.1806202330
  H         5.1929025475        3.9600911399        3.2320517682
  H         5.3385582310        4.2754640263        5.0624738824
  C         5.2389010128        2.1206967137        4.3516182389
  H         6.0505657074        1.5817412205        3.8391983805
  C         5.5028800723        1.6444909480        5.8405103709
  O         5.8226584526        2.6600534042        6.6476365351
  O         5.3284215666        0.4228935775        6.0264414505
  C         3.7896133910        1.6192120918        3.7897100546
  H         3.9631954271        1.5779897319        2.6954902351
  H         3.7036306453        0.5005609752        4.2137196008
  C         2.7407953307        2.7580217273        4.0236201293
  H         3.2704012500        3.7063519517        3.8779656920
  C         1.5599864103        2.8652201460        3.0874667934
  O         1.8818769482        3.2870846107        1.9099716391
  O         0.2824627051        2.7626922895        3.3992977148
  C         2.2352213067        2.7255886455        5.4888959463
  H         2.5226634678        1.7036008955        5.8059986103
  H         2.7941782900        3.4997280824        6.0551168855
  H         1.1629577970        2.7880483743        5.4915070542
 Cu        19.9171624571        4.0329455955        6.9524557193
 Pb        13.3782577755        4.0882666026        6.4083316710
  O        20.7602745327        6.9993037254       10.4386135836
  H        20.6244292978        5.9436813766       10.2407629186
  H        21.1596434915        6.9846651011       11.3548486376
  O        18.3685544299        4.8004176058        9.5463141948
  H        19.3087719205        4.6473503073        9.7121306208
  H        18.2036134351        5.7200113021        9.8461507019
  O        15.0590444689        1.6062289091        7.6606740610
  H        14.9615274781        1.6773119623        8.5945132204
  H        15.1647679871        0.4876978228        7.5648854454
  O        12.2868778218        5.9685494307        8.4310566547
  H        11.9023335400        5.7979560914        9.3029649668
  H        12.2569945087        6.9712232211        8.3514504861
  O        19.2807183944        5.8450381503        7.0008387466
  H        18.9087155017        5.8732071752        7.9440422041
  H        19.5223090709        6.8744605941        6.9905524541
  O        21.1774958815        2.6714431549        6.4922229765
  H        22.1549246350        2.7423934369        6.6485635210
  H        21.0704865713        1.6412672385        6.4934643806
  O        17.7824736720        0.4066431367        4.6454799657
  H        17.7535388355       -0.7122685333        4.6205813681
  H        18.1114743625        0.4140377811        5.5937093519
  O        14.8060622026        5.8473228158        7.5199732452
  H        15.7363497338        5.8143262231        6.9686547120
  H        14.5549733726        6.8956666614        7.5418432346
  O        10.8816072628        1.5862952629        5.5235135238
  H        11.0335622210        0.4988413610        5.6036831077
  H        10.2514656417        1.5919309149        4.7805721264
  O        24.2139102413        4.4943325945        9.1465128818
  H        23.9898496377        4.3497706226        8.1636533173
  H        24.4673834073        5.4375308170        9.2273676063
  O         9.3806942094        4.6846585897        7.1226335057
  H         9.1019984721        4.9645115478        7.9802530055
  H         8.5999094926        4.6750572525        6.5090563694
  O        11.6615841932        8.1153426663        6.8521066768
  H        12.1989109881        9.0314696434        6.7631368134
  H        11.9212389107        7.1168826914        6.4570908415
  O        16.4697459350        5.8923740085        5.8446890400
  H        17.3798367169        5.7918742164        5.4788199027
  H        16.2156131500        6.9122169730        5.5414423633
  O        12.8024165814       -0.8074869798        7.8818505581
  H        11.9855588880       -0.7770791909        8.4732079399
  H        13.4384443843       -0.7565467265        8.5976576031
  O        19.4105738519        2.6408561317        9.0896050453
  H        19.1750167353        1.6452334503        8.9644241444
  H        20.3648452941        2.7024643605        9.4069735530
  O        20.3088899007        8.1047196543        5.4830043278
  H        20.2242286560        8.0607893566        4.5233644429
  H        20.5775142976        9.0811221067        5.6295826529
  O        14.4721862949        7.0280973918        3.0424121238
  H        15.2230082986        6.9918871839        2.3824181255
  H        14.0952241112        8.0070230467        2.9062065938
  O        11.3008559524        1.5365448049        8.8305506513
  H        10.7171419084        1.6177690214        9.6202115231
  H        10.6158550571        1.5746906281        8.1459031409
  O        14.2655971428        2.6130174264       10.9672660377
  H        14.3410519077        1.6394998163       11.2081473933
  H        15.2426638370        2.7578664232       10.9650087411
  O        16.1915480562        3.6443648262        9.1050878130
  H        17.0402219684        3.8317340521        9.6270005785
  H        15.8240789733        4.5532524153        9.2333719574
  O        14.2440323611        5.6496244858       10.7967177402
  H        14.1773382470        4.6678981434       11.1028624575
  H        15.0038010969        5.9427733480       11.4545177735
  O        21.4795579718        4.2051779943        9.8037785363
  H        21.2438134866        4.4985007572        8.8585264072
  H        22.4301637952        4.4768123428        9.9312103017
     166
 i =      231, time =       69.300, E =     -1044.2393666483
  C        27.8532212493        5.7059415234        6.2399468337
  O        27.7631336349        6.9675208345        6.6446919868
  O        28.8176765264        4.9861098643        5.7644287976
  C        26.4845413393        4.8969093060        6.4918894405
  H        26.6780418778        4.0224291766        5.8917691715
  H        26.4573618824        4.6026816215        7.6158605034
  C        25.4310203325        5.8489465454        5.9752878373
  H        24.4667506140        5.7341765696        6.4850935348
  H        25.7670320778        6.9097408992        6.1681493233
  C        25.2886922580        5.7207287742        4.4428611033
  H        26.3541363201        5.6740631741        4.1203366890
  C        25.1415259032        6.9772498582        3.1073229891
  O        24.9323172337        8.1456093797        3.1430891399
  O        25.3055808061        6.0450026964        2.2762223145
  C        24.4676144148        4.5170027288        3.9004624725
  H        24.6241263826        4.4685496805        2.8246894403
  H        25.0025489351        3.6222099975        4.3774477406
  C        22.9488140112        4.5935945956        4.2419209731
  H        22.5746365155        5.6283767302        4.1773470380
  C        22.9246868216        4.3595347920        5.8831813380
  O        21.9722395649        4.7726803309        6.7002339315
  O        23.9115760936        3.6613263324        6.3278354074
  C        21.9624093854        3.7504922652        3.3581194205
  H        22.3240984736        3.4763787907        2.3621472949
  H        21.7168479074        2.7455966258        3.8246650191
  C        20.6078237820        4.6183442213        3.1978689777
  H        20.4412827248        4.8363524808        4.2755780752
  C        20.8888840820        5.8410667178        2.3565817233
  O        21.5204087234        5.7816620897        1.2894365826
  O        20.2368986971        6.9857499318        2.6612366273
  C        19.0725784272        4.6598123112        2.6870291045
  H        19.0190565482        4.6783504360        1.5885129928
  H        18.8900307939        5.6232553899        3.0081372572
  C        18.2298313402        3.4546398813        3.2999080739
  H        18.8018005461        2.5835270357        3.0597916658
  C        18.3815327926        3.6311359566        4.8732950781
  O        18.2273574587        4.7908820743        5.2881570690
  O        18.6474529737        2.7087005871        5.6739267084
  C        16.7849716483        3.0549039582        3.1492600649
  H        16.3988778239        2.6335933398        2.2429477104
  H        16.5783940633        2.6258649745        4.1106743851
  C        15.9913101062        4.5634861529        3.0653666246
  H        16.7465239981        5.3532757504        3.2524327953
  C        15.8858723655        4.7327146347        1.5053461581
  O        16.4392111568        5.8010436785        1.0019870702
  O        15.5045854508        3.7812404226        0.7620571333
  C        14.8732758149        4.6310509923        4.0734755140
  H        15.4278783852        4.4598382538        5.0297565676
  H        14.5282618400        5.6721955853        4.2040993259
  C        14.4416291377        1.6530965959        3.5170292344
  O        14.5868014668        1.5417538663        2.3510315191
  O        14.4383505524        1.5635212090        4.7189813244
  C        13.8244750394        3.7599703093        3.5070342225
  H        13.8501887848        3.7128865761        2.4397299268
  C        12.4263053379        3.5388916301        3.9277364934
  H        12.1162814829        2.6253920878        3.2835400507
  H        12.1594597430        3.0111582794        4.8959310844
  C        11.5619858278        4.6775365723        3.3770182324
  H        11.7960295137        4.7017457906        2.3347879891
  C        12.0302402020        5.8618906440        3.9901258656
  O        12.6359040649        5.8730898817        5.1822539592
  O        11.6426431475        6.9979098293        3.5175189600
  C        10.0794890452        4.6730970242        3.5861220478
  H         9.8733558424        4.5577710328        4.6772567605
  H         9.8128382718        5.7590944899        3.3689056112
  C         9.4004867487        3.6578916138        2.5855675952
  H         9.7405811598        2.6565065209        3.0009265675
  C         9.9238687302        3.7031081661        1.0866027342
  O         9.6459308574        2.7138791851        0.3072173442
  O        10.7118079165        4.6321294814        0.7634369604
  C         7.8305218827        3.6370338969        2.6512157008
  H         7.2356235204        4.2485750982        1.9522069452
  H         7.6697888752        2.5654022441        2.4700542130
  C         7.2416530193        3.9263528068        3.9932440888
  H         7.7375543270        3.5066298043        4.8199386218
  C         7.3415900990        5.4503392339        4.1787304281
  O         6.9647617214        5.9255148703        3.0814827868
  O         7.6904865687        5.8381939906        5.3295095136
  C         5.6824869641        3.6749174063        4.1808339638
  H         5.1825139285        3.9587575833        3.2304324449
  H         5.3360899455        4.2767936880        5.0589043802
  C         5.2400348267        2.1191693278        4.3525499895
  H         6.0490434454        1.5723351390        3.8371131129
  C         5.5048175500        1.6442367978        5.8398394977
  O         5.8201772852        2.6576970065        6.6483271406
  O         5.3327221150        0.4238998324        6.0256322737
  C         3.7892314747        1.6212903935        3.7878795766
  H         3.9613712996        1.5808279322        2.6990680556
  H         3.6930768900        0.4933506594        4.2120881312
  C         2.7407655976        2.7555819479        4.0237035373
  H         3.2738487232        3.7057186517        3.8828938320
  C         1.5601034840        2.8637944131        3.0843915305
  O         1.8794322524        3.2859364503        1.9078597516
  O         0.2815478560        2.7644724267        3.3972305317
  C         2.2332440362        2.7224034374        5.4873445723
  H         2.5164480434        1.7122618256        5.8018978654
  H         2.8074406405        3.5052462780        6.0499444974
  H         1.1662945447        2.7959158124        5.4989315105
 Cu        19.9174505471        4.0314907589        6.9518618043
 Pb        13.3782144768        4.0894796218        6.4091758567
  O        20.7601600689        6.9977928744       10.4380762160
  H        20.6239650411        5.9419932850       10.2383271130
  H        21.1573907854        6.9825064219       11.3565344918
  O        18.3668289037        4.8042318850        9.5519964808
  H        19.3011364616        4.6427480699        9.7310453645
  H        18.1969077997        5.7231958198        9.8543928021
  O        15.0612211073        1.6083669506        7.6609335214
  H        14.9642702368        1.6742480837        8.6017045179
  H        15.1611072828        0.5017800435        7.5571539564
  O        12.2878399063        5.9688355605        8.4317385956
  H        11.9034870529        5.8005025979        9.2962417889
  H        12.2557028153        6.9685188758        8.3489819595
  O        19.2776495392        5.8437382970        7.0009217719
  H        18.8907979057        5.8731225717        7.9341372693
  H        19.5211024514        6.8780230486        6.9834281239
  O        21.1774049762        2.6695166184        6.4884832044
  H        22.1588584698        2.7412266315        6.6444923422
  H        21.0746277640        1.6378627069        6.5010403189
  O        17.7793976859        0.4071255263        4.6430568661
  H        17.7430246971       -0.7185374663        4.6156660656
  H        18.1150010686        0.4184428656        5.5769045653
  O        14.8072587297        5.8482430506        7.5185795788
  H        15.7429724335        5.8101037922        6.9704099098
  H        14.5541146403        6.9001399045        7.5506744461
  O        10.8790781047        1.5893044727        5.5267529711
  H        11.0297530263        0.5013731434        5.6039523844
  H        10.2533656314        1.5914164929        4.7773976651
  O        24.2155722213        4.4956971064        9.1478417357
  H        23.9849309210        4.3498081891        8.1651241240
  H        24.4801966201        5.4340190997        9.2287881140
  O         9.3826874760        4.6844120557        7.1250863130
  H         9.0972712832        4.9601295950        7.9750821382
  H         8.5982061528        4.6639074088        6.5175942015
  O        11.6598813878        8.1151596550        6.8551924107
  H        12.1958702666        9.0276567690        6.7556958487
  H        11.9203760260        7.1181343162        6.4506755669
  O        16.4673934250        5.8911286831        5.8451997108
  H        17.3766954535        5.7920537809        5.4809634803
  H        16.2049195943        6.9121631935        5.5479436533
  O        12.8037648510       -0.8097605732        7.8849007745
  H        11.9963612560       -0.7773505439        8.4820212952
  H        13.4498935507       -0.7569833696        8.5923610218
  O        19.4126093803        2.6411679359        9.0903678626
  H        19.1666314467        1.6530301248        8.9679425733
  H        20.3695402115        2.7073042762        9.4104051759
  O        20.3081479238        8.1012620134        5.4840621866
  H        20.2353413221        8.0627133731        4.5193953878
  H        20.5753972196        9.0813412046        5.6330914984
  O        14.4748441847        7.0282955899        3.0402344430
  H        15.2246793428        6.9926031617        2.3711752623
  H        14.0997083355        7.9987310060        2.9010849722
  O        11.2960072011        1.5389158502        8.8289932353
  H        10.7061977981        1.6225539883        9.6129394392
  H        10.6138428931        1.5790673755        8.1403245233
  O        14.2656267384        2.6113820093       10.9697736902
  H        14.3414440418        1.6330654508       11.2164528153
  H        15.2410310868        2.7562911223       10.9668857641
  O        16.1897564911        3.6439008869        9.1046501388
  H        17.0421489972        3.8255083917        9.6277078356
  H        15.8260370243        4.5612234334        9.2333979657
  O        14.2434711180        5.6511062029       10.8010968398
  H        14.1760847710        4.6666721550       11.1086455503
  H        15.0109756315        5.9437032526       11.4553934306
  O        21.4806732386        4.2081214315        9.8048968241
  H        21.2420455497        4.5110605456        8.8637742727
  H        22.4314867820        4.4637300479        9.9347433936
     166
 i =      232, time =       69.600, E =     -1044.2381437931
  C        27.8554842227        5.7031721486        6.2382949576
  O        27.7602900879        6.9693987392        6.6425918296
  O        28.8206355871        4.9837033828        5.7676710786
  C        26.4876800038        4.8945338862        6.4882105940
  H        26.6729598721        4.0216345485        5.8931413539
  H        26.4552251390        4.6008047262        7.6088801213
  C        25.4310055356        5.8472804980        5.9773757238
  H        24.4646276619        5.7336570109        6.4919861325
  H        25.7676462147        6.9085106373        6.1700709098
  C        25.2863098030        5.7202064752        4.4432053601
  H        26.3611796430        5.6826053520        4.1154274538
  C        25.1440082629        6.9779101091        3.1058739522
  O        24.9362534720        8.1470004320        3.1406804323
  O        25.3043566367        6.0443012554        2.2773077068
  C        24.4652039959        4.5168021897        3.9004482890
  H        24.6301442217        4.4671193730        2.8238934345
  H        25.0001974433        3.6190114999        4.3768070568
  C        22.9498867800        4.5932320070        4.2410741288
  H        22.5761236802        5.6267090868        4.1803368545
  C        22.9267639981        4.3590908622        5.8819753039
  O        21.9736094383        4.7697462102        6.6997045437
  O        23.9167612600        3.6627707930        6.3283835293
  C        21.9623941882        3.7514842701        3.3600182313
  H        22.3259046633        3.4807934376        2.3583325893
  H        21.7073178964        2.7414719115        3.8191928098
  C        20.6100950540        4.6220442998        3.1988880310
  H        20.4430849078        4.8388036200        4.2724783511
  C        20.8870936912        5.8416438054        2.3552604590
  O        21.5241259376        5.7803781155        1.2897371625
  O        20.2361922375        6.9861143719        2.6602947811
  C        19.0720783576        4.6573489522        2.6844072044
  H        19.0164733840        4.6736794818        1.5891510719
  H        18.8891432620        5.6216738894        2.9914486147
  C        18.2281381850        3.4553673388        3.3024272471
  H        18.8050340668        2.5799028054        3.0715800887
  C        18.3796604847        3.6323767448        4.8755541497
  O        18.2286306956        4.7912062874        5.2847286977
  O        18.6486905098        2.7073580169        5.6729696302
  C        16.7858191115        3.0552225214        3.1481309577
  H        16.3919455445        2.6383024837        2.2447576061
  H        16.5731722531        2.6331805227        4.1097106900
  C        15.9908767025        4.5657361040        3.0631321252
  H        16.7500359230        5.3499304057        3.2463887006
  C        15.8854411475        4.7328518769        1.5029547142
  O        16.4390250869        5.8016869644        0.9976654949
  O        15.5069677630        3.7772578551        0.7663676642
  C        14.8738460481        4.6346640494        4.0731846380
  H        15.4318101144        4.4609144810        5.0308170865
  H        14.5242682775        5.6789487982        4.2058634452
  C        14.4407852927        1.6552338510        3.5132284728
  O        14.5913762209        1.5389488837        2.3451487938
  O        14.4389015906        1.5659889646        4.7175599362
  C        13.8234919814        3.7622933186        3.5032396029
  H        13.8464473346        3.7247733689        2.4416088557
  C        12.4255317222        3.5373313082        3.9266433506
  H        12.1101819190        2.6238430844        3.2762502735
  H        12.1762687288        3.0043294476        4.8939844726
  C        11.5592242405        4.6756398480        3.3768345762
  H        11.8006685397        4.6917020551        2.3342273478
  C        12.0314942061        5.8630746487        3.9883853719
  O        12.6397076544        5.8755307091        5.1823495578
  O        11.6459695695        7.0003611047        3.5169544807
  C        10.0763755561        4.6740425234        3.5830993085
  H         9.8782348196        4.5568987471        4.6777245070
  H         9.8083399638        5.7678210725        3.3700180299
  C         9.3979573110        3.6577253345        2.5832327421
  H         9.7402276136        2.6555097841        3.0090890373
  C         9.9237452585        3.7039079096        1.0846220766
  O         9.6444025131        2.7148643059        0.3057992553
  O        10.7148247903        4.6294576107        0.7632082688
  C         7.8280144981        3.6395670284        2.6525116111
  H         7.2313640006        4.2514219373        1.9473254598
  H         7.6581719813        2.5715985184        2.4665824652
  C         7.2412305964        3.9256445108        3.9911073081
  H         7.7392293828        3.5046040645        4.8263670584
  C         7.3417369253        5.4473906850        4.1792593340
  O         6.9652803785        5.9261824944        3.0820066366
  O         7.6899119135        5.8393793762        5.3306527091
  C         5.6820692773        3.6722596590        4.1811025678
  H         5.1754501102        3.9604100023        3.2301086829
  H         5.3363395291        4.2768736939        5.0557697192
  C         5.2411560529        2.1175966207        4.3540174191
  H         6.0467412060        1.5615180875        3.8318424143
  C         5.5068087665        1.6441911019        5.8389834605
  O         5.8173208510        2.6550382963        6.6490100498
  O         5.3368410970        0.4252897738        6.0255855748
  C         3.7890715819        1.6234377199        3.7859855872
  H         3.9604272937        1.5814871368        2.7016744983
  H         3.6822075431        0.4864062016        4.2100448322
  C         2.7407044322        2.7527200258        4.0236077304
  H         3.2768906754        3.7061676701        3.8850239329
  C         1.5601013605        2.8624406754        3.0816005417
  O         1.8767631163        3.2850238372        1.9054942009
  O         0.2804622040        2.7661816184        3.3953235565
  C         2.2306915289        2.7192893123        5.4853555459
  H         2.5115986016        1.7167787834        5.7997002520
  H         2.8190857869        3.5089604149        6.0449832843
  H         1.1684704381        2.8029040404        5.5056612676
 Cu        19.9178522538        4.0297249575        6.9511214695
 Pb        13.3781976191        4.0907003210        6.4100355275
  O        20.7603783399        6.9965793226       10.4370366723
  H        20.6235594053        5.9417835160       10.2376117984
  H        21.1543229864        6.9809252625       11.3557358337
  O        18.3647201221        4.8082924842        9.5572975801
  H        19.2950388656        4.6379273392        9.7527845272
  H        18.1904448601        5.7273587576        9.8616147122
  O        15.0633241637        1.6100590174        7.6614852312
  H        14.9645241541        1.6687639709        8.6081865418
  H        15.1569790883        0.5152752620        7.5483651955
  O        12.2878914741        5.9679091838        8.4318949641
  H        11.9042582271        5.8015086203        9.2908362450
  H        12.2521059164        6.9677546735        8.3493761681
  O        19.2741818098        5.8421384850        7.0006670184
  H        18.8748351445        5.8712678123        7.9254829000
  H        19.5218001214        6.8814497616        6.9765668942
  O        21.1783096752        2.6672644552        6.4846446088
  H        22.1642362276        2.7362392607        6.6424463001
  H        21.0785283698        1.6352431229        6.5089352784
  O        17.7760291267        0.4070051687        4.6406007720
  H        17.7336516957       -0.7192880987        4.6106327012
  H        18.1186572209        0.4244346126        5.5618167683
  O        14.8084894860        5.8495941799        7.5173024066
  H        15.7468926662        5.8077995752        6.9737611788
  H        14.5532129693        6.9041904090        7.5594243190
  O        10.8758301150        1.5924523823        5.5305662107
  H        11.0236775383        0.5028801775        5.6035580773
  H        10.2561001515        1.5920768456        4.7725081706
  O        24.2165009583        4.4969512524        9.1485000049
  H        23.9806928616        4.3508177313        8.1653494949
  H        24.4916492751        5.4311374797        9.2296692654
  O         9.3846714415        4.6838704132        7.1272824015
  H         9.0912111559        4.9549350075        7.9687313694
  H         8.5943396825        4.6529221194        6.5269289630
  O        11.6588224338        8.1148138121        6.8582025079
  H        12.1936004346        9.0232753608        6.7508399642
  H        11.9198845387        7.1194858642        6.4428229681
  O        16.4657507641        5.8901384836        5.8461548049
  H        17.3747959790        5.7932301376        5.4827333281
  H        16.1974288779        6.9119908110        5.5564272477
  O        12.8055506974       -0.8117679297        7.8877468110
  H        12.0089748899       -0.7780382324        8.4913062590
  H        13.4627230755       -0.7577498030        8.5886666002
  O        19.4145041757        2.6412910321        9.0914865314
  H        19.1579113272        1.6613976371        8.9716254380
  H        20.3711523581        2.7124057057        9.4139752285
  O        20.3068066060        8.0980613476        5.4855756402
  H        20.2453949205        8.0655099779        4.5154431804
  H        20.5733122116        9.0813072261        5.6356668757
  O        14.4781671815        7.0286884971        3.0376726544
  H        15.2260946283        6.9934326861        2.3599532968
  H        14.1056890062        7.9887695888        2.8957334310
  O        11.2919857949        1.5420177307        8.8275912984
  H        10.6949721579        1.6264295229        9.6045822111
  H        10.6088374055        1.5808269612        8.1353503381
  O        14.2658366164        2.6105636981       10.9723827917
  H        14.3405082189        1.6239549394       11.2258648031
  H        15.2375713433        2.7542366310       10.9701624457
  O        16.1880937849        3.6435072384        9.1038129579
  H        17.0445160374        3.8177969951        9.6298658265
  H        15.8275591684        4.5692077881        9.2331097482
  O        14.2432936079        5.6528449171       10.8048669578
  H        14.1759273345        4.6657221146       11.1132253637
  H        15.0166851557        5.9397216883       11.4550142689
  O        21.4811058710        4.2116573975        9.8065538851
  H        21.2415337408        4.5245391505        8.8702443605
  H        22.4356922168        4.4531859204        9.9362758827
     166
 i =      233, time =       69.900, E =     -1044.2373431842
  C        27.8586459306        5.7010730105        6.2370957796
  O        27.7578685026        6.9717962571        6.6404943509
  O        28.8228728272        4.9812537932        5.7713927137
  C        26.4900463644        4.8928287036        6.4839135961
  H        26.6668637535        4.0202896746        5.8946682286
  H        26.4554918693        4.5987597754        7.6001891050
  C        25.4305541859        5.8460241689        5.9796746030
  H        24.4613128463        5.7344596674        6.4972618753
  H        25.7703971105        6.9098789015        6.1711074730
  C        25.2844572207        5.7203760225        4.4436598176
  H        26.3674420526        5.6907758170        4.1125253962
  C        25.1466056332        6.9785464103        3.1048636466
  O        24.9394890184        8.1476547812        3.1390399738
  O        25.3034498841        6.0431684723        2.2784317878
  C        24.4615371800        4.5163555066        3.9007070021
  H        24.6366852195        4.4662110466        2.8240403487
  H        24.9942834346        3.6177410919        4.3773405352
  C        22.9505907731        4.5930197553        4.2399357098
  H        22.5792894616        5.6266181277        4.1853578836
  C        22.9291262694        4.3583034696        5.8809859881
  O        21.9751346054        4.7666686935        6.6987221965
  O        23.9221586334        3.6639743064        6.3292229874
  C        21.9629017367        3.7530835473        3.3613041196
  H        22.3295550342        3.4878604249        2.3529397851
  H        21.6990075513        2.7373521667        3.8159613050
  C        20.6122537190        4.6259449510        3.2003958308
  H        20.4460511285        4.8408494328        4.2698699456
  C        20.8852840352        5.8425721153        2.3544225970
  O        21.5278088295        5.7784588012        1.2902726376
  O        20.2359033435        6.9854790108        2.6593299539
  C        19.0712622125        4.6539972206        2.6818423648
  H        19.0139695755        4.6679135793        1.5877550129
  H        18.8870781226        5.6219432982        2.9763075719
  C        18.2271069445        3.4565421869        3.3059346871
  H        18.8083829188        2.5774909745        3.0802252026
  C        18.3777020817        3.6333638794        4.8771199563
  O        18.2297482710        4.7917610287        5.2817462819
  O        18.6492887096        2.7056402211        5.6730011796
  C        16.7857740530        3.0554457814        3.1469571421
  H        16.3854176269        2.6420682119        2.2471086466
  H        16.5658131823        2.6397436326        4.1092958056
  C        15.9905958765        4.5680068608        3.0606978008
  H        16.7533046269        5.3497526027        3.2421030175
  C        15.8849053398        4.7328675745        1.5003392501
  O        16.4388521329        5.8021064829        0.9933160694
  O        15.5092222917        3.7732945302        0.7699877924
  C        14.8746949396        4.6382012115        4.0729875956
  H        15.4352257753        4.4638017430        5.0317738373
  H        14.5237812071        5.6858375215        4.2083909780
  C        14.4400129496        1.6563919479        3.5105841469
  O        14.5958384865        1.5359767350        2.3401180482
  O        14.4394299171        1.5686104124        4.7163503386
  C        13.8228525133        3.7648752803        3.4993080233
  H        13.8409160269        3.7385677092        2.4421099976
  C        12.4249895439        3.5353479423        3.9252955734
  H        12.1066173074        2.6256416359        3.2718281797
  H        12.1951590032        2.9940058682        4.8910316018
  C        11.5566056970        4.6742632417        3.3760952596
  H        11.8037926419        4.6815050814        2.3327345418
  C        12.0321948370        5.8643281430        3.9861493416
  O        12.6432437119        5.8777413894        5.1820076169
  O        11.6494486644        7.0032398172        3.5165676579
  C        10.0731814235        4.6754683101        3.5800138088
  H         9.8834183606        4.5548500329        4.6773420352
  H         9.8043967725        5.7754706084        3.3709332963
  C         9.3953551994        3.6576421524        2.5813124514
  H         9.7383515394        2.6556219498        3.0146544557
  C         9.9243391919        3.7036110241        1.0825049642
  O         9.6426376693        2.7153649396        0.3047480792
  O        10.7179613003        4.6269348970        0.7629736984
  C         7.8253301715        3.6421333751        2.6528712788
  H         7.2279122130        4.2533457439        1.9441797712
  H         7.6491063447        2.5767052091        2.4643362316
  C         7.2398305092        3.9250567264        3.9889768935
  H         7.7441228007        3.5002382867        4.8330835760
  C         7.3427312467        5.4452917361        4.1801142575
  O         6.9658758525        5.9264241907        3.0828253323
  O         7.6888548365        5.8401796316        5.3311423259
  C         5.6809132484        3.6689193932        4.1814886300
  H         5.1654891768        3.9636771627        3.2300230158
  H         5.3346191313        4.2760417292        5.0507430320
  C         5.2419871210        2.1155789822        4.3556236200
  H         6.0453282768        1.5502793070        3.8272241866
  C         5.5087097827        1.6438158847        5.8379224352
  O         5.8147735215        2.6526937600        6.6499676498
  O         5.3402709280        0.4262164851        6.0253500772
  C         3.7891853506        1.6252580219        3.7838763759
  H         3.9614517607        1.5805021040        2.7049757486
  H         3.6732318847        0.4813862535        4.2079973720
  C         2.7398341936        2.7498327887        4.0241188140
  H         3.2818556818        3.7031337094        3.8864507040
  C         1.5592082506        2.8607334600        3.0795593059
  O         1.8739808099        3.2839956591        1.9024168646
  O         0.2800972354        2.7672855088        3.3930422281
  C         2.2287845781        2.7162842683        5.4834224026
  H         2.5044083875        1.7237753536        5.7959889184
  H         2.8280125609        3.5118980785        6.0401222842
  H         1.1695190406        2.8086703766        5.5120061156
 Cu        19.9182685667        4.0277448355        6.9503207259
 Pb        13.3781481343        4.0918363545        6.4107085670
  O        20.7603757280        6.9950594885       10.4354935744
  H        20.6249410200        5.9415613812       10.2370032041
  H        21.1509874420        6.9786310408       11.3567956349
  O        18.3628615733        4.8119217803        9.5626567459
  H        19.2885499256        4.6315562447        9.7744476064
  H        18.1861773388        5.7341092793        9.8700624240
  O        15.0650988663        1.6122948353        7.6614514770
  H        14.9659727631        1.6610898627        8.6135365785
  H        15.1519907311        0.5258296116        7.5418923229
  O        12.2878971921        5.9666427600        8.4319305731
  H        11.9056719844        5.8008971320        9.2845870090
  H        12.2470437973        6.9680072907        8.3499933252
  O        19.2702941486        5.8410689299        7.0001754764
  H        18.8593076787        5.8702961775        7.9158597294
  H        19.5207144258        6.8877785661        6.9726679058
  O        21.1792525022        2.6653088744        6.4814797121
  H        22.1681779905        2.7284079318        6.6391480869
  H        21.0808118239        1.6342142044        6.5184012656
  O        17.7719832108        0.4070482698        4.6384011838
  H        17.7238486005       -0.7176638549        4.6049489403
  H        18.1221221710        0.4287601398        5.5466224562
  O        14.8095972180        5.8509047019        7.5159231942
  H        15.7493005998        5.8079828749        6.9777351328
  H        14.5525812541        6.9084939023        7.5703473127
  O        10.8728442901        1.5951547128        5.5344397531
  H        11.0178343346        0.5046840236        5.6043324446
  H        10.2588380642        1.5941818701        4.7675130847
  O        24.2171293401        4.4987856306        9.1497011658
  H        23.9805081305        4.3525594280        8.1675833363
  H        24.5016778186        5.4277164504        9.2294373100
  O         9.3866566405        4.6829841123        7.1286870056
  H         9.0864186510        4.9498234824        7.9632519829
  H         8.5899887771        4.6407391193        6.5374195665
  O        11.6583383472        8.1148541244        6.8621157036
  H        12.1902703701        9.0191362952        6.7450719983
  H        11.9195684690        7.1204344464        6.4353836004
  O        16.4645209039        5.8899474938        5.8477488215
  H        17.3742780602        5.7921225408        5.4815084017
  H        16.1910482433        6.9110412418        5.5653563699
  O        12.8075282544       -0.8131042510        7.8911567838
  H        12.0199570101       -0.7804594805        8.5011709568
  H        13.4744070723       -0.7593494963        8.5832803336
  O        19.4157156816        2.6415310330        9.0922725408
  H        19.1477412490        1.6681885127        8.9756173396
  H        20.3719779092        2.7162672692        9.4195119749
  O        20.3058922363        8.0956624013        5.4872423214
  H        20.2541144215        8.0698036820        4.5141364272
  H        20.5712687910        9.0789591992        5.6370023988
  O        14.4812155144        7.0287734385        3.0352656805
  H        15.2274743842        6.9938211273        2.3494771330
  H        14.1114535693        7.9801072284        2.8904996174
  O        11.2878329010        1.5450048308        8.8258147414
  H        10.6859400892        1.6306492485        9.5965242349
  H        10.6038223273        1.5834900844        8.1281400360
  O        14.2659974551        2.6099606539       10.9752608279
  H        14.3403251350        1.6167499031       11.2324393301
  H        15.2330058721        2.7529553787       10.9737707673
  O        16.1866084796        3.6429659537        9.1027114189
  H        17.0473030771        3.8110004525        9.6293902132
  H        15.8281412115        4.5764055477        9.2315244306
  O        14.2432876253        5.6547780076       10.8088054091
  H        14.1765361997        4.6653592515       11.1157864046
  H        15.0241921492        5.9357687782       11.4526076221
  O        21.4814916794        4.2153697058        9.8081798666
  H        21.2390846995        4.5345741572        8.8778891850
  H        22.4407665851        4.4423699147        9.9367915943
     166
 i =      234, time =       70.200, E =     -1044.2379167933
  C        27.8622651792        5.6996893022        6.2356680956
  O        27.7554924042        6.9740378607        6.6383194137
  O        28.8247977514        4.9783613963        5.7753180974
  C        26.4923330657        4.8901645373        6.4806535514
  H        26.6599591532        4.0205856700        5.8935612965
  H        26.4555019371        4.5970731484        7.5893463961
  C        25.4298445245        5.8453177017        5.9816431592
  H        24.4581879914        5.7369356267        6.5004282032
  H        25.7723214278        6.9117227745        6.1715450186
  C        25.2824672411        5.7199202510        4.4443436884
  H        26.3743317053        5.6993716880        4.1072723984
  C        25.1484107563        6.9783934575        3.1032654399
  O        24.9430538035        8.1481777589        3.1374620267
  O        25.3025082822        6.0421014850        2.2795708513
  C        24.4581643399        4.5150841860        3.9008385146
  H        24.6422030777        4.4631713879        2.8257445110
  H        24.9880339574        3.6181753969        4.3746164453
  C        22.9510289225        4.5927362809        4.2386671679
  H        22.5822163606        5.6275961990        4.1895448345
  C        22.9317196176        4.3576871606        5.8797960131
  O        21.9767735325        4.7638661276        6.6976851726
  O        23.9272162295        3.6647906038        6.3298078183
  C        21.9634153655        3.7542145774        3.3619890738
  H        22.3332067872        3.4950456570        2.3492465177
  H        21.6896020786        2.7347253430        3.8097954853
  C        20.6144936246        4.6289242366        3.2019844021
  H        20.4486658007        4.8428755942        4.2682733673
  C        20.8840498207        5.8431506872        2.3527511036
  O        21.5315997324        5.7773586166        1.2905268052
  O        20.2362785726        6.9850961624        2.6588743738
  C        19.0708138647        4.6513804157        2.6796529048
  H        19.0126036987        4.6627255608        1.5855546985
  H        18.8854024206        5.6241833368        2.9653439562
  C        18.2263864926        3.4579713965        3.3099923052
  H        18.8104716578        2.5771370711        3.0884321588
  C        18.3758550283        3.6347394154        4.8790361069
  O        18.2314193699        4.7921731584        5.2792837800
  O        18.6498415681        2.7040985895        5.6732164551
  C        16.7858872131        3.0556498758        3.1464195440
  H        16.3778712208        2.6477955239        2.2496754866
  H        16.5574811398        2.6441740064        4.1073545505
  C        15.9904158641        4.5705524816        3.0585953377
  H        16.7577815470        5.3503204717        3.2415198201
  C        15.8843474023        4.7326725741        1.4974529912
  O        16.4387604329        5.8027673575        0.9888334058
  O        15.5117270252        3.7693070830        0.7734589526
  C        14.8753650227        4.6408705742        4.0737447898
  H        15.4374048660        4.4684087600        5.0356096023
  H        14.5254640742        5.6923676729        4.2112410158
  C        14.4397242617        1.6577151455        3.5076785927
  O        14.5999068129        1.5330846882        2.3357409882
  O        14.4406709189        1.5709820286        4.7161349091
  C        13.8219819757        3.7679353759        3.4961451862
  H        13.8367921365        3.7501973712        2.4426327660
  C        12.4247339858        3.5330439711        3.9239967128
  H        12.1048110249        2.6262454075        3.2664489548
  H        12.2155310861        2.9852418239        4.8907813026
  C        11.5541924666        4.6718966938        3.3757072119
  H        11.8060626929        4.6725931849        2.3311950682
  C        12.0326295441        5.8655779554        3.9836257174
  O        12.6473385826        5.8795719457        5.1820453361
  O        11.6527545189        7.0061278242        3.5165439752
  C        10.0697049936        4.6769937278        3.5765397400
  H         9.8876372509        4.5554457665        4.6770836853
  H         9.7978179079        5.7802012134        3.3762356324
  C         9.3925116708        3.6578905889        2.5796491383
  H         9.7359496444        2.6567734140        3.0200262984
  C         9.9247410292        3.7027503862        1.0805770962
  O         9.6401235844        2.7160112744        0.3032907812
  O        10.7206007171        4.6244917967        0.7631502320
  C         7.8228439600        3.6439339921        2.6532241750
  H         7.2275855352        4.2530757001        1.9398232609
  H         7.6419745461        2.5783909565        2.4610362973
  C         7.2384954538        3.9248064704        3.9868463482
  H         7.7482802527        3.4957482448        4.8383687727
  C         7.3435659872        5.4435456153        4.1804152413
  O         6.9666894418        5.9264769187        3.0840116112
  O         7.6875602068        5.8415200575        5.3317035649
  C         5.6798693785        3.6661032676        4.1816645758
  H         5.1528452387        3.9683988751        3.2314255486
  H         5.3312827509        4.2749780304        5.0451171256
  C         5.2426491847        2.1133628958        4.3572869257
  H         6.0435767000        1.5402755801        3.8199461299
  C         5.5095952987        1.6437116258        5.8367056813
  O         5.8119311182        2.6500324297        6.6511755587
  O         5.3441625951        0.4260189781        6.0248185108
  C         3.7895270800        1.6266156155        3.7811707816
  H         3.9648158942        1.5803211628        2.7074787791
  H         3.6614248807        0.4787953043        4.2078381628
  C         2.7391975891        2.7475393186        4.0239823448
  H         3.2853815905        3.7013861701        3.8916136845
  C         1.5577621917        2.8590358989        3.0768193302
  O         1.8713723614        3.2826971520        1.8993149397
  O         0.2796987928        2.7677640139        3.3910234131
  C         2.2265343060        2.7136533790        5.4814304227
  H         2.4969803165        1.7274633200        5.7901047678
  H         2.8355444819        3.5152752296        6.0343245076
  H         1.1692924717        2.8115984903        5.5159652041
 Cu        19.9188091990        4.0260115217        6.9494852014
 Pb        13.3783372374        4.0928692173        6.4112837751
  O        20.7602483515        6.9938700104       10.4341587380
  H        20.6236960394        5.9411414403       10.2359755671
  H        21.1465752592        6.9789457676       11.3569082922
  O        18.3613768818        4.8159478858        9.5678219281
  H        19.2808517631        4.6253973842        9.7953799764
  H        18.1800041861        5.7407259416        9.8777426957
  O        15.0668600701        1.6140134068        7.6614055899
  H        14.9669934432        1.6499177954        8.6190564018
  H        15.1469440853        0.5363767830        7.5374315145
  O        12.2882122314        5.9647680904        8.4316972501
  H        11.9079099498        5.7967830833        9.2814694035
  H        12.2404858669        6.9678244388        8.3486150234
  O        19.2656868161        5.8399213783        7.0006261741
  H        18.8441926867        5.8676189792        7.9081581191
  H        19.5183157238        6.8920112908        6.9679157152
  O        21.1810041598        2.6632819258        6.4786609434
  H        22.1694661098        2.7217645914        6.6354814897
  H        21.0816891126        1.6336520115        6.5264631013
  O        17.7677217681        0.4067693632        4.6365844228
  H        17.7132806789       -0.7133217377        4.5969939810
  H        18.1273678396        0.4320526156        5.5329397428
  O        14.8110889777        5.8515286183        7.5142516110
  H        15.7492200416        5.8077983609        6.9819333075
  H        14.5525372780        6.9110380098        7.5818955074
  O        10.8700263469        1.5973000823        5.5391499268
  H        11.0107518432        0.5065094422        5.6070952144
  H        10.2613746359        1.5985482358        4.7608459620
  O        24.2172391443        4.5001280068        9.1511420969
  H        23.9783799548        4.3518792989        8.1713353884
  H        24.5137983065        5.4274063686        9.2300704217
  O         9.3886821066        4.6820036862        7.1302757018
  H         9.0814349374        4.9453351776        7.9623976464
  H         8.5862070208        4.6254540718        6.5496839883
  O        11.6575736107        8.1150021660        6.8654456591
  H        12.1846749164        9.0160409886        6.7399932392
  H        11.9191143447        7.1195794170        6.4317783043
  O        16.4625777809        5.8898571257        5.8485460782
  H        17.3770540616        5.7905138363        5.4824424050
  H        16.1834237973        6.9086760005        5.5750995624
  O        12.8090681551       -0.8138268813        7.8950248233
  H        12.0283450762       -0.7832879544        8.5097787977
  H        13.4874858394       -0.7605801447        8.5786395782
  O        19.4167127965        2.6422536377        9.0930725739
  H        19.1403932394        1.6740074313        8.9833848979
  H        20.3708192743        2.7179888022        9.4251918351
  O        20.3046622369        8.0937332368        5.4885706843
  H        20.2605597473        8.0753891480        4.5106383609
  H        20.5678101747        9.0783079071        5.6386179913
  O        14.4838990401        7.0283810569        3.0328071109
  H        15.2296406751        6.9938899155        2.3419783578
  H        14.1165908709        7.9700861673        2.8850959118
  O        11.2833311849        1.5482382750        8.8242641725
  H        10.6790313095        1.6312584785        9.5873280583
  H        10.6014303497        1.5887726640        8.1202557409
  O        14.2659332749        2.6097110887       10.9777167183
  H        14.3415942130        1.6124302044       11.2404125164
  H        15.2278885126        2.7505005337       10.9760153420
  O        16.1853041871        3.6425945603        9.1014989182
  H        17.0468994892        3.8039898417        9.6288577235
  H        15.8272115066        4.5836334079        9.2278170745
  O        14.2437037559        5.6564516175       10.8128155691
  H        14.1790329137        4.6646540127       11.1164542780
  H        15.0307231572        5.9301798436       11.4481924821
  O        21.4819280683        4.2190035531        9.8097672840
  H        21.2381546715        4.5449008811        8.8847920752
  H        22.4491357328        4.4329490747        9.9362694336
     166
 i =      235, time =       70.500, E =     -1044.2408947321
  C        27.8658692513        5.6988611136        6.2341828459
  O        27.7532506872        6.9764709190        6.6363332419
  O        28.8273970277        4.9752961808        5.7794906564
  C        26.4942032296        4.8873978251        6.4779436736
  H        26.6545460600        4.0199250072        5.8946143706
  H        26.4547522127        4.5974380167        7.5789697810
  C        25.4287972630        5.8450186888        5.9826325890
  H        24.4559126738        5.7401699226        6.5025555614
  H        25.7720355052        6.9149902667        6.1741637168
  C        25.2808067562        5.7194856666        4.4451054546
  H        26.3784563713        5.7077153203        4.1037102846
  C        25.1490625169        6.9777368119        3.1018512146
  O        24.9464008115        8.1483859797        3.1362845192
  O        25.3019553740        6.0412569335        2.2809167926
  C        24.4541424763        4.5137284022        3.9014909710
  H        24.6480565972        4.4596251310        2.8301373430
  H        24.9818031122        3.6202750058        4.3713137325
  C        22.9513340794        4.5918141921        4.2372132305
  H        22.5845987827        5.6290381994        4.1915166855
  C        22.9343871893        4.3567143179        5.8783471928
  O        21.9785045356        4.7611165626        6.6967980118
  O        23.9322072426        3.6660481704        6.3304942202
  C        21.9631155967        3.7547389303        3.3625947818
  H        22.3375318898        3.5034286032        2.3467389186
  H        21.6817716192        2.7306591468        3.8040364576
  C        20.6172500914        4.6322990238        3.2037224474
  H        20.4512906830        4.8451615912        4.2660517028
  C        20.8825276802        5.8438499826        2.3520279799
  O        21.5354519922        5.7764020250        1.2907051683
  O        20.2362725086        6.9848744527        2.6586526898
  C        19.0705594608        4.6488066364        2.6774432179
  H        19.0136407399        4.6562549325        1.5845382751
  H        18.8827859301        5.6281399169        2.9574351967
  C        18.2259900396        3.4587909193        3.3137975203
  H        18.8140217900        2.5752999666        3.0975071573
  C        18.3739665516        3.6356523414        4.8806090328
  O        18.2330338942        4.7926889736        5.2762233066
  O        18.6501470046        2.7025639284        5.6730117345
  C        16.7850834530        3.0569106940        3.1462408066
  H        16.3690431213        2.6534129088        2.2533008607
  H        16.5476441088        2.6514533394        4.1083210293
  C        15.9909632757        4.5725154202        3.0567263179
  H        16.7616842807        5.3502894284        3.2394031917
  C        15.8842282329        4.7323844354        1.4942589862
  O        16.4386988890        5.8035412151        0.9837506193
  O        15.5141496903        3.7647479424        0.7775542368
  C        14.8757473699        4.6433210579        4.0748896315
  H        15.4389246159        4.4738388563        5.0389837579
  H        14.5258276973        5.6955489220        4.2143291841
  C        14.4398708673        1.6591715459        3.5052881590
  O        14.6042120002        1.5307595366        2.3316695174
  O        14.4417152388        1.5732281322        4.7157263473
  C        13.8217371127        3.7704216570        3.4939048845
  H        13.8334858303        3.7612075018        2.4414545664
  C        12.4244032676        3.5310922633        3.9230549497
  H        12.1032361244        2.6306704842        3.2627574208
  H        12.2338197864        2.9770497278        4.8887834310
  C        11.5517408331        4.6701266098        3.3758466288
  H        11.8093138096        4.6685201378        2.3266644049
  C        12.0336953144        5.8670952309        3.9810632983
  O        12.6512677357        5.8814065867        5.1820464201
  O        11.6559057107        7.0091995848        3.5166978051
  C        10.0663251027        4.6788372095        3.5727840161
  H         9.8926574435        4.5543400801        4.6757310785
  H         9.7901029910        5.7853412216        3.3801895054
  C         9.3900174528        3.6583534501        2.5777372587
  H         9.7314710418        2.6590729323        3.0229057623
  C         9.9246628064        3.7016488207        1.0781571063
  O         9.6382285050        2.7168215953        0.3018582250
  O        10.7235039783        4.6221914180        0.7631359082
  C         7.8212777523        3.6452494347        2.6536700637
  H         7.2294110345        4.2525059272        1.9342986258
  H         7.6350958886        2.5799081610        2.4579218017
  C         7.2367434090        3.9243605297        3.9847025037
  H         7.7541484870        3.4912939390        4.8462208521
  C         7.3442389272        5.4409008048        4.1803597208
  O         6.9675873077        5.9266531636        3.0857445813
  O         7.6859258683        5.8425024289        5.3329184954
  C         5.6793939306        3.6628418033        4.1821926045
  H         5.1438137451        3.9744435499        3.2350462377
  H         5.3307435057        4.2718715865        5.0404063782
  C         5.2439614746        2.1106436162        4.3580336765
  H         6.0433196155        1.5327178608        3.8120254695
  C         5.5099971850        1.6442566739        5.8348404048
  O         5.8093386016        2.6474853088        6.6524393373
  O         5.3480878332        0.4258376333        6.0242841624
  C         3.7903194162        1.6291795925        3.7783407045
  H         3.9677022367        1.5806638041        2.7064639632
  H         3.6486425984        0.4761446658        4.2058117465
  C         2.7377754630        2.7445571409        4.0230079159
  H         3.2891213933        3.6999858951        3.8984396268
  C         1.5556396913        2.8579878199        3.0748423947
  O         1.8688412102        3.2815700385        1.8963223399
  O         0.2795302809        2.7681357274        3.3889994921
  C         2.2257333492        2.7110457214        5.4794854491
  H         2.4885155517        1.7282303488        5.7856026164
  H         2.8419811486        3.5177949831        6.0257260539
  H         1.1682638840        2.8154372895        5.5189880664
 Cu        19.9194841118        4.0244811361        6.9489093329
 Pb        13.3785751281        4.0938611401        6.4118805859
  O        20.7607573306        6.9920350583       10.4328517130
  H        20.6223950976        5.9404054043       10.2366395045
  H        21.1398085102        6.9797437884       11.3572685337
  O        18.3591486537        4.8197304394        9.5733214301
  H        19.2753636318        4.6183126122        9.8161961544
  H        18.1749184877        5.7485725364        9.8877310675
  O        15.0680032640        1.6154317325        7.6619325883
  H        14.9662309180        1.6362153570        8.6236533182
  H        15.1400872332        0.5429997188        7.5334059367
  O        12.2895888508        5.9628783559        8.4322286753
  H        11.9108009952        5.7938213591        9.2771746414
  H        12.2338660347        6.9690211559        8.3477884768
  O        19.2616716147        5.8392961159        7.0016104043
  H        18.8290097580        5.8655642797        7.8988161921
  H        19.5184254448        6.8962127405        6.9605453575
  O        21.1824835973        2.6607857684        6.4759884287
  H        22.1717609766        2.7139445553        6.6318640131
  H        21.0806450707        1.6314159829        6.5327603786
  O        17.7635144968        0.4064010983        4.6348532216
  H        17.7019139209       -0.7072603806        4.5906359009
  H        18.1313515737        0.4336787651        5.5214797097
  O        14.8125438422        5.8526912085        7.5126643410
  H        15.7485619210        5.8092378536        6.9877087073
  H        14.5521505948        6.9109230613        7.5911051473
  O        10.8676202401        1.5990656700        5.5442008987
  H        11.0045580611        0.5074592055        5.6100665606
  H        10.2641894801        1.6021126703        4.7522982435
  O        24.2169943530        4.5014115833        9.1531747519
  H        23.9785330205        4.3540908926        8.1744389296
  H        24.5240765210        5.4269815770        9.2291190939
  O         9.3904006566        4.6804983692        7.1321632546
  H         9.0755165538        4.9397978945        7.9643680131
  H         8.5841586695        4.6113164332        6.5627859741
  O        11.6569528721        8.1148009024        6.8688382909
  H        12.1781866325        9.0112969652        6.7341403473
  H        11.9189703823        7.1176117860        6.4291431395
  O        16.4607452018        5.8900330039        5.8481282288
  H        17.3801245179        5.7879867114        5.4828185086
  H        16.1740906110        6.9049224179        5.5849133705
  O        12.8105860026       -0.8139332076        7.8982506287
  H        12.0369500757       -0.7872024256        8.5207099709
  H        13.5012262478       -0.7643631214        8.5747027539
  O        19.4177595555        2.6432913765        9.0940211038
  H        19.1348650754        1.6803112858        8.9919582630
  H        20.3696290049        2.7190602142        9.4308920261
  O        20.3033647137        8.0920532238        5.4898565297
  H        20.2681268088        8.0789056370        4.5050716714
  H        20.5635032300        9.0767253454        5.6397959368
  O        14.4870923016        7.0281761942        3.0302245414
  H        15.2325835994        6.9954480629        2.3355365885
  H        14.1205196021        7.9613723805        2.8815022396
  O        11.2788145027        1.5516467492        8.8228569736
  H        10.6719085635        1.6308913585        9.5768898208
  H        10.5993811928        1.5943748183        8.1138100912
  O        14.2650590753        2.6098201238       10.9803766138
  H        14.3414130459        1.6109701916       11.2477662546
  H        15.2246860621        2.7481063642       10.9792133035
  O        16.1833997824        3.6421888849        9.1004786887
  H        17.0475761017        3.8005221225        9.6269201103
  H        15.8240182070        4.5857151536        9.2245850747
  O        14.2440604046        5.6581845178       10.8172490757
  H        14.1840965373        4.6639314200       11.1177517403
  H        15.0338085915        5.9249861883       11.4428236933
  O        21.4820652878        4.2225622754        9.8114509779
  H        21.2405717007        4.5530403072        8.8921733424
  H        22.4567769075        4.4259546902        9.9340671066
     166
 i =      236, time =       70.800, E =     -1044.2448851757
  C        27.8697174914        5.6973989441        6.2326530150
  O        27.7510159140        6.9787680652        6.6346056962
  O        28.8296835555        4.9718527804        5.7834765177
  C        26.4953905485        4.8847523925        6.4751237625
  H        26.6509604339        4.0175648670        5.8939158026
  H        26.4538850824        4.5984300732        7.5701416747
  C        25.4274813857        5.8449484083        5.9838611767
  H        24.4550453901        5.7431360490        6.5063024642
  H        25.7703846629        6.9177987059        6.1777669314
  C        25.2790622875        5.7193997481        4.4461763405
  H        26.3804812096        5.7139910875        4.0998755175
  C        25.1492567076        6.9767111833        3.1003009729
  O        24.9496370734        8.1491793663        3.1351319167
  O        25.3010899493        6.0401870105        2.2824290782
  C        24.4512798118        4.5125748731        3.9020640491
  H        24.6533134435        4.4576404928        2.8325362572
  H        24.9758132698        3.6215608371        4.3697056750
  C        22.9518781389        4.5905441833        4.2359928192
  H        22.5858094748        5.6323410683        4.1910078917
  C        22.9363338081        4.3560276228        5.8766285928
  O        21.9806427880        4.7590924336        6.6961221008
  O        23.9368748911        3.6671899561        6.3309009190
  C        21.9629020943        3.7547057362        3.3630679660
  H        22.3411967172        3.5100881315        2.3433819260
  H        21.6739722129        2.7265319424        3.7973126234
  C        20.6199095926        4.6356958881        3.2057499258
  H        20.4550961245        4.8503120911        4.2647184667
  C        20.8805129696        5.8449576089        2.3518369452
  O        21.5400355982        5.7754652138        1.2905267981
  O        20.2363149244        6.9847015243        2.6589007909
  C        19.0701592935        4.6459558926        2.6753089095
  H        19.0158511777        4.6488349502        1.5842588525
  H        18.8803644338        5.6326118802        2.9502103240
  C        18.2258896582        3.4599122592        3.3175955009
  H        18.8205175237        2.5753582326        3.1080237569
  C        18.3723090630        3.6365720447        4.8823119510
  O        18.2347049021        4.7924397306        5.2734773298
  O        18.6502002159        2.7009373231        5.6724038406
  C        16.7841973135        3.0587225096        3.1457958023
  H        16.3612458888        2.6556127084        2.2568200877
  H        16.5398679596        2.6574927228        4.1101187492
  C        15.9917969189        4.5738231306        3.0544489849
  H        16.7646727687        5.3507686708        3.2384505895
  C        15.8840558720        4.7320962627        1.4905379197
  O        16.4384616949        5.8037977219        0.9787246669
  O        15.5169770028        3.7603560144        0.7813348892
  C        14.8761553149        4.6455855300        4.0755466818
  H        15.4405935854        4.4790236860        5.0411021813
  H        14.5239434353        5.6964970401        4.2132261973
  C        14.4403509715        1.6601089193        3.5029120034
  O        14.6078983980        1.5286343878        2.3270925808
  O        14.4424728571        1.5751023982        4.7156920191
  C        13.8214097675        3.7724891539        3.4917719271
  H        13.8320763463        3.7706230317        2.4386177426
  C        12.4238112180        3.5298455792        3.9215832954
  H        12.0990369751        2.6341401351        3.2600883833
  H        12.2514517238        2.9672429585        4.8860645208
  C        11.5498056675        4.6681240767        3.3760583990
  H        11.8124521633        4.6651514323        2.3233644141
  C        12.0348123794        5.8690782435        3.9787764032
  O        12.6547752246        5.8833356369        5.1813707212
  O        11.6592102754        7.0125034951        3.5170091128
  C        10.0633222348        4.6798457988        3.5691904590
  H         9.8940598120        4.5518099815        4.6724908151
  H         9.7831531902        5.7894168056        3.3844849602
  C         9.3878133086        3.6585556770        2.5753203196
  H         9.7267309407        2.6612232525        3.0238329383
  C         9.9246174159        3.7007664432        1.0760890384
  O         9.6364869370        2.7170380814        0.2999299715
  O        10.7270956507        4.6193967506        0.7622590177
  C         7.8198556849        3.6461344008        2.6535703384
  H         7.2304635703        4.2529405619        1.9322469188
  H         7.6294468137        2.5787155939        2.4532168313
  C         7.2350315174        3.9239302495        3.9829569148
  H         7.7582539735        3.4886401757        4.8536365531
  C         7.3440254146        5.4380769531        4.1805249051
  O         6.9676992662        5.9265481462        3.0874124577
  O         7.6842672915        5.8435049509        5.3341377111
  C         5.6788279469        3.6598214783        4.1830998770
  H         5.1358959215        3.9815905495        3.2363635430
  H         5.3289003619        4.2693519041        5.0369656211
  C         5.2447069989        2.1083033438        4.3584093675
  H         6.0408169857        1.5284624771        3.8057620836
  C         5.5103841914        1.6442502276        5.8342621243
  O         5.8063411877        2.6449819515        6.6532671838
  O         5.3520866373        0.4259991539        6.0235921238
  C         3.7911937014        1.6314399582        3.7751814083
  H         3.9703710872        1.5825810850        2.7031674351
  H         3.6343933512        0.4726120927        4.2048454926
  C         2.7369721421        2.7419605043        4.0228077150
  H         3.2940876639        3.6995836369        3.9079626777
  C         1.5528711650        2.8570967742        3.0733750305
  O         1.8663761134        3.2795468316        1.8932865169
  O         0.2797476918        2.7683897308        3.3870062071
  C         2.2252193117        2.7092690257        5.4774929676
  H         2.4800742634        1.7288492899        5.7818963791
  H         2.8459944263        3.5177552024        6.0181178020
  H         1.1654598158        2.8219323403        5.5218780954
 Cu        19.9203862499        4.0227450190        6.9487738339
 Pb        13.3788208933        4.0949198918        6.4126097409
  O        20.7615223716        6.9899539099       10.4317578197
  H        20.6223833091        5.9418748620       10.2386280892
  H        21.1328279284        6.9790289139       11.3565233395
  O        18.3565985132        4.8234659372        9.5794884950
  H        19.2716928275        4.6092893155        9.8337347852
  H        18.1718479717        5.7554838572        9.9012566439
  O        15.0688916666        1.6166232131        7.6622473033
  H        14.9658320661        1.6208386145        8.6273838627
  H        15.1318716617        0.5461279988        7.5304822856
  O        12.2909432456        5.9613129570        8.4325125883
  H        11.9130403876        5.7891739438        9.2726457522
  H        12.2267811988        6.9694019771        8.3456204863
  O        19.2582816477        5.8390873194        7.0030111538
  H        18.8141300565        5.8646165214        7.8892528240
  H        19.5203956465        6.9002961866        6.9513058491
  O        21.1834997827        2.6583681326        6.4734050235
  H        22.1720648583        2.7084774449        6.6295815385
  H        21.0799896486        1.6277281222        6.5390243551
  O        17.7594504364        0.4057734861        4.6327786248
  H        17.6914259523       -0.7004720656        4.5856213781
  H        18.1358886271        0.4352275490        5.5119493788
  O        14.8136897566        5.8537621599        7.5113908473
  H        15.7465658909        5.8069562789        6.9933676602
  H        14.5492495914        6.9124548111        7.6001822502
  O        10.8656237688        1.5996303026        5.5484213400
  H        10.9980804404        0.5097988052        5.6132935884
  H        10.2670730583        1.6057617607        4.7422885154
  O        24.2163299096        4.5025001357        9.1550759133
  H        23.9772096531        4.3592256302        8.1789791152
  H        24.5348780427        5.4266271513        9.2267309660
  O         9.3911502312        4.6787664277        7.1338369476
  H         9.0688095406        4.9325492429        7.9668769823
  H         8.5826458328        4.6004172600        6.5736644995
  O        11.6560866841        8.1145426596        6.8717617853
  H        12.1736614674        9.0082117869        6.7284718258
  H        11.9179898292        7.1163576371        6.4260089704
  O        16.4585720261        5.8899508547        5.8479100116
  H        17.3845506223        5.7872980666        5.4823575943
  H        16.1659686093        6.9044344098        5.5988864990
  O        12.8116642808       -0.8142846629        7.9011993203
  H        12.0466590319       -0.7887514129        8.5309622406
  H        13.5148608224       -0.7680339201        8.5720874354
  O        19.4189692421        2.6438551648        9.0946443806
  H        19.1334675706        1.6856079491        8.9994499321
  H        20.3697760216        2.7187895650        9.4361331481
  O        20.3017954755        8.0910909770        5.4907752703
  H        20.2780106733        8.0826439332        4.4988384391
  H        20.5602799814        9.0734298369        5.6438304275
  O        14.4898874928        7.0278435943        3.0282934594
  H        15.2355648617        6.9981735329        2.3302752764
  H        14.1236664320        7.9550774194        2.8787962035
  O        11.2745920046        1.5555700829        8.8221144443
  H        10.6636551531        1.6289034872        9.5695740431
  H        10.5958409827        1.5966130581        8.1065999551
  O        14.2642328366        2.6102129548       10.9822246237
  H        14.3418487858        1.6114854269       11.2548780824
  H        15.2208046892        2.7463670453       10.9804440536
  O        16.1812479744        3.6421601843        9.0996372401
  H        17.0497367706        3.7964223253        9.6249858417
  H        15.8203984818        4.5868190479        9.2231798374
  O        14.2452366982        5.6598867817       10.8226602648
  H        14.1890021079        4.6667093621       11.1152359284
  H        15.0385836354        5.9180508343       11.4341024641
  O        21.4815429633        4.2264220070        9.8137028007
  H        21.2446088652        4.5604770884        8.8997955826
  H        22.4625664392        4.4200277456        9.9328680420
     166
 i =      237, time =       71.100, E =     -1044.2509132623
  C        27.8738005350        5.6958826143        6.2307942568
  O        27.7491324607        6.9804623046        6.6328325762
  O        28.8315296106        4.9689537935        5.7873591701
  C        26.4967382651        4.8817941370        6.4724228142
  H        26.6465435269        4.0149353245        5.8915938074
  H        26.4537014268        4.6012479834        7.5636294688
  C        25.4266669948        5.8446039488        5.9851045828
  H        24.4547981019        5.7478911818        6.5069732953
  H        25.7706709427        6.9199415558        6.1806832104
  C        25.2771370912        5.7189012043        4.4476271753
  H        26.3784974776        5.7202471259        4.0980138457
  C        25.1498484161        6.9756020930        3.0996133221
  O        24.9535133498        8.1502054756        3.1343541402
  O        25.3003153915        6.0389012830        2.2837676445
  C        24.4482412430        4.5118286114        3.9026575172
  H        24.6578862762        4.4547451878        2.8356455538
  H        24.9700650796        3.6240350660        4.3688994533
  C        22.9523107723        4.5887604369        4.2351435878
  H        22.5881537269        5.6358970122        4.1878440838
  C        22.9384230282        4.3558688201        5.8757050197
  O        21.9824830840        4.7569281144        6.6953682023
  O        23.9413089050        3.6685754238        6.3313885628
  C        21.9630243279        3.7548286873        3.3638783867
  H        22.3462448461        3.5167839519        2.3415346333
  H        21.6666232969        2.7232431839        3.7910007177
  C        20.6220169562        4.6391233471        3.2070861209
  H        20.4582523791        4.8552043860        4.2654494977
  C        20.8786324124        5.8458066858        2.3513442957
  O        21.5441229895        5.7741696446        1.2903257253
  O        20.2364402179        6.9848955567        2.6586592486
  C        19.0697440494        4.6428857398        2.6741380919
  H        19.0159555075        4.6426496561        1.5852166567
  H        18.8768235250        5.6383499638        2.9430989066
  C        18.2255589589        3.4618158063        3.3212414245
  H        18.8282520182        2.5755345462        3.1174521016
  C        18.3701138722        3.6374179474        4.8834800299
  O        18.2352791474        4.7921921252        5.2705716634
  O        18.6511127957        2.6988295318        5.6725399473
  C        16.7836335942        3.0606994632        3.1446821156
  H        16.3560856521        2.6553920983        2.2598292867
  H        16.5307057147        2.6638452216        4.1101810515
  C        15.9926384219        4.5751604141        3.0524652389
  H        16.7673062816        5.3504307191        3.2372569107
  C        15.8844159600        4.7317327474        1.4865468352
  O        16.4386862949        5.8046216891        0.9738636037
  O        15.5195144352        3.7558362820        0.7850872905
  C        14.8768465893        4.6477876700        4.0761220109
  H        15.4410807761        4.4837087758        5.0435786826
  H        14.5249537750        5.6983529338        4.2132915231
  C        14.4408831793        1.6613775520        3.5005996239
  O        14.6113662266        1.5270469455        2.3224380749
  O        14.4428763803        1.5768996666        4.7158517747
  C        13.8208719192        3.7747543298        3.4899383892
  H        13.8321687902        3.7817407284        2.4373443020
  C        12.4228788196        3.5286275411        3.9200394470
  H        12.0950199525        2.6382441398        3.2563134949
  H        12.2683671616        2.9584717829        4.8841754073
  C        11.5480029830        4.6661474863        3.3757034658
  H        11.8151146184        4.6603826824        2.3205781684
  C        12.0359446628        5.8716447989        3.9772865526
  O        12.6587567185        5.8855907585        5.1810204510
  O        11.6627675301        7.0153520088        3.5170188089
  C        10.0599751285        4.6812176775        3.5656885308
  H         9.8963538791        4.5488042009        4.6682411813
  H         9.7785257906        5.7918610598        3.3883993919
  C         9.3849239617        3.6589809760        2.5736206575
  H         9.7194029778        2.6644905822        3.0226288732
  C         9.9243756756        3.6993060298        1.0744352175
  O         9.6340992726        2.7175287280        0.2975483703
  O        10.7297810900        4.6161959964        0.7609623044
  C         7.8182789388        3.6466514215        2.6524496689
  H         7.2341783260        4.2564036128        1.9287904038
  H         7.6245916238        2.5791006834        2.4464957356
  C         7.2333742192        3.9234689489        3.9811741401
  H         7.7640705114        3.4871279249        4.8585188378
  C         7.3437866837        5.4350911726        4.1809967739
  O         6.9678110586        5.9266956390        3.0890347332
  O         7.6824507323        5.8438757010        5.3351626068
  C         5.6782206946        3.6576039594        4.1827577179
  H         5.1308106637        3.9874052215        3.2383980428
  H         5.3286705547        4.2678884695        5.0342283304
  C         5.2456950139        2.1051917364        4.3588841648
  H         6.0401805766        1.5258645081        3.7995292012
  C         5.5107484099        1.6446518692        5.8337105901
  O         5.8031371037        2.6420385087        6.6535188633
  O         5.3564233318        0.4256280498        6.0236528302
  C         3.7918852118        1.6328920626        3.7729943970
  H         3.9686606725        1.5867670336        2.7013230683
  H         3.6186122500        0.4721814245        4.2044173029
  C         2.7370603340        2.7393024576        4.0226521481
  H         3.2982401076        3.7006680231        3.9165158245
  C         1.5501429559        2.8563557319        3.0716304560
  O         1.8638172461        3.2776325801        1.8903805171
  O         0.2797614571        2.7685062865        3.3856961038
  C         2.2248627700        2.7076189323        5.4757855668
  H         2.4713692643        1.7275742232        5.7794242500
  H         2.8502728360        3.5178628154        6.0116504866
  H         1.1628589699        2.8266978943        5.5281836050
 Cu        19.9211021841        4.0207480747        6.9486622598
 Pb        13.3788772203        4.0959575693        6.4133073246
  O        20.7622452214        6.9880612771       10.4311793873
  H        20.6234513043        5.9459015404       10.2433021752
  H        21.1242201008        6.9782612061       11.3579539843
  O        18.3536848707        4.8271938983        9.5863625455
  H        19.2670489684        4.5981903995        9.8512181046
  H        18.1716173662        5.7614757018        9.9171263278
  O        15.0696209521        1.6169562906        7.6627313998
  H        14.9652730706        1.6063281075        8.6322072578
  H        15.1253013309        0.5465972732        7.5278276393
  O        12.2928081240        5.9599275202        8.4327358501
  H        11.9134550059        5.7847195740        9.2707674376
  H        12.2204811798        6.9699175510        8.3428477304
  O        19.2548463773        5.8395697204        7.0048716589
  H        18.7995478508        5.8631539861        7.8784367802
  H        19.5204169347        6.9048579570        6.9438055468
  O        21.1841596865        2.6558680654        6.4703370332
  H        22.1728048028        2.7043619453        6.6246069397
  H        21.0802989085        1.6210053391        6.5453720404
  O        17.7554222638        0.4047662244        4.6308333631
  H        17.6789343048       -0.6917699528        4.5812274057
  H        18.1447455444        0.4353654437        5.5059772712
  O        14.8147338520        5.8549569337        7.5104024711
  H        15.7436532831        5.8033265026        6.9984254495
  H        14.5488295445        6.9115245972        7.6065931812
  O        10.8633311099        1.6000613541        5.5527384965
  H        10.9920257659        0.5142420835        5.6167048018
  H        10.2693973223        1.6070697944        4.7343445807
  O        24.2163315627        4.5035623919        9.1566535022
  H        23.9774064771        4.3645634556        8.1833775405
  H        24.5468856646        5.4274852760        9.2223455326
  O         9.3917604929        4.6766170895        7.1365917325
  H         9.0612977809        4.9254553989        7.9708937627
  H         8.5819902001        4.5894583811        6.5857592639
  O        11.6555756549        8.1148762246        6.8746202638
  H        12.1687336815        9.0023856822        6.7238797787
  H        11.9168271687        7.1179816509        6.4192894377
  O        16.4563835042        5.8899678878        5.8477335170
  H        17.3885059113        5.7858205092        5.4783934283
  H        16.1590240617        6.9036138228        5.6117618305
  O        12.8124954355       -0.8142203558        7.9039571095
  H        12.0567543795       -0.7874818752        8.5387817638
  H        13.5274397535       -0.7744553651        8.5702539894
  O        19.4205313906        2.6452406834        9.0950897539
  H        19.1305642340        1.6897025222        9.0069644577
  H        20.3716051303        2.7157777359        9.4422779258
  O        20.3001337525        8.0901537477        5.4916121133
  H        20.2881849081        8.0894920996        4.4921067820
  H        20.5566812411        9.0692906813        5.6469018621
  O        14.4924498263        7.0271683394        3.0268468852
  H        15.2391412516        7.0016543790        2.3271902931
  H        14.1273168892        7.9527469529        2.8776782327
  O        11.2709283018        1.5595942781        8.8217730315
  H        10.6541265416        1.6263189462        9.5654097695
  H        10.5919685733        1.5992621207        8.1007484925
  O        14.2632883196        2.6103208618       10.9841734773
  H        14.3403811128        1.6148693751       11.2634764992
  H        15.2170883520        2.7475005561       10.9825899496
  O        16.1796615058        3.6421373335        9.0988542656
  H        17.0504508936        3.7922187193        9.6225925785
  H        15.8161954104        4.5868530088        9.2233711669
  O        14.2466509029        5.6610498331       10.8280371918
  H        14.1939812213        4.6724859805       11.1124183968
  H        15.0411086991        5.9127352407       11.4269338937
  O        21.4810629492        4.2299218855        9.8158207610
  H        21.2496944771        4.5679148382        8.9088703219
  H        22.4685436808        4.4134450780        9.9320138910
     166
 i =      238, time =       71.400, E =     -1044.2585392205
  C        27.8780697642        5.6941020323        6.2294894688
  O        27.7469285404        6.9824974019        6.6309098411
  O        28.8336940117        4.9657451614        5.7908269769
  C        26.4978840483        4.8790533001        6.4704244263
  H        26.6386429521        4.0114017994        5.8867015386
  H        26.4549230162        4.6031336825        7.5550204246
  C        25.4262895763        5.8438128874        5.9865226586
  H        24.4550322406        5.7529651888        6.5038908637
  H        25.7718929736        6.9206386063        6.1835507706
  C        25.2755632626        5.7190000048        4.4492391512
  H        26.3754785170        5.7252270918        4.0996818762
  C        25.1497209915        6.9750386914        3.0985239317
  O        24.9568865471        8.1508195387        3.1328732913
  O        25.2997038970        6.0374658373        2.2850268400
  C        24.4451770355        4.5110063552        3.9035650270
  H        24.6614732609        4.4533887369        2.8403687592
  H        24.9649181955        3.6273055857        4.3692317387
  C        22.9530270641        4.5871599299        4.2347031198
  H        22.5890804188        5.6414278283        4.1887591391
  C        22.9401634108        4.3560736587        5.8751914416
  O        21.9848724451        4.7549476101        6.6948046533
  O        23.9457647072        3.6705408413        6.3322228781
  C        21.9628749794        3.7554171530        3.3648556554
  H        22.3506975003        3.5240161246        2.3410564644
  H        21.6633879924        2.7198802503        3.7845910101
  C        20.6234712250        4.6426166710        3.2080930358
  H        20.4598612680        4.8609851082        4.2673511800
  C        20.8772084512        5.8469915747        2.3508070518
  O        21.5481871849        5.7728362710        1.2901901687
  O        20.2360931046        6.9848424031        2.6587090356
  C        19.0699580631        4.6395016995        2.6724372103
  H        19.0151019399        4.6341457436        1.5846556829
  H        18.8702793564        5.6452277543        2.9368859970
  C        18.2253170428        3.4630237681        3.3252176191
  H        18.8346289626        2.5757902668        3.1252265897
  C        18.3678182520        3.6384965981        4.8840609302
  O        18.2360168488        4.7919915279        5.2674621960
  O        18.6522672816        2.6961945320        5.6735267915
  C        16.7833499145        3.0638210839        3.1431376473
  H        16.3512004214        2.6564484447        2.2615781522
  H        16.5187843223        2.6684679942        4.1112498535
  C        15.9932161139        4.5755871924        3.0503941222
  H        16.7658139940        5.3505029537        3.2355770897
  C        15.8847896620        4.7310579709        1.4830246627
  O        16.4389686566        5.8056033715        0.9689641643
  O        15.5224540797        3.7516118216        0.7888939428
  C        14.8768909725        4.6510299607        4.0769712029
  H        15.4447129759        4.4891720135        5.0467222080
  H        14.5255961454        5.7017982340        4.2113977866
  C        14.4421727910        1.6621370589        3.4981957632
  O        14.6148167126        1.5262732513        2.3173738879
  O        14.4432223759        1.5782379824        4.7154174101
  C        13.8205107032        3.7771233700        3.4883321231
  H        13.8324079932        3.7923158924        2.4339892287
  C        12.4211745953        3.5272713295        3.9181470210
  H        12.0884252167        2.6462182580        3.2544104728
  H        12.2842222682        2.9486704203        4.8837667229
  C        11.5466180767        4.6645915684        3.3762783456
  H        11.8175881033        4.6544652998        2.3166995829
  C        12.0374880284        5.8748335383        3.9756342918
  O        12.6626364181        5.8874444263        5.1801279759
  O        11.6667079456        7.0183479719        3.5175415484
  C        10.0572806281        4.6821115542        3.5625240169
  H         9.8988124568        4.5466143453        4.6639653266
  H         9.7767314264        5.7933454451        3.3889278618
  C         9.3814899594        3.6595295583        2.5721164384
  H         9.7127982866        2.6671177143        3.0211218437
  C         9.9240621321        3.6973750699        1.0726174973
  O         9.6319823462        2.7186578315        0.2952545874
  O        10.7324604834        4.6135011456        0.7603275362
  C         7.8171139987        3.6472759137        2.6510196760
  H         7.2389005544        4.2604450093        1.9217247797
  H         7.6201328140        2.5800464456        2.4388660728
  C         7.2309264375        3.9226116282        3.9797028407
  H         7.7696118484        3.4875831350        4.8607966420
  C         7.3433328095        5.4315921212        4.1815671704
  O         6.9679511712        5.9272921083        3.0904967303
  O         7.6809982601        5.8447208074        5.3354320875
  C         5.6775854259        3.6554353146        4.1825406710
  H         5.1267539836        3.9947770195        3.2437419875
  H         5.3283268760        4.2672702682        5.0332053717
  C         5.2458133296        2.1017870120        4.3590294054
  H         6.0385369950        1.5243701666        3.7941830277
  C         5.5110548945        1.6454257411        5.8337762532
  O         5.8003919119        2.6398008027        6.6537420733
  O         5.3600454085        0.4253217899        6.0233884169
  C         3.7924674618        1.6333666471        3.7712916822
  H         3.9667642765        1.5917290149        2.6986792081
  H         3.6050319386        0.4746853745        4.1999847786
  C         2.7370401004        2.7365616139        4.0227569952
  H         3.2987109636        3.7028552317        3.9227446201
  C         1.5469826436        2.8553726751        3.0706319011
  O         1.8607152604        3.2762782402        1.8871069820
  O         0.2798161990        2.7681007412        3.3843672736
  C         2.2250038493        2.7060748458        5.4747376526
  H         2.4626413559        1.7235917670        5.7776390233
  H         2.8520548482        3.5167902612        6.0003185763
  H         1.1600305246        2.8313547365        5.5333663379
 Cu        19.9214858969        4.0187173016        6.9486031224
 Pb        13.3790028963        4.0971787678        6.4138942932
  O        20.7633717047        6.9861997434       10.4302034532
  H        20.6256415517        5.9506363181       10.2468140549
  H        21.1183443314        6.9778501532       11.3600909486
  O        18.3507734137        4.8304681085        9.5932972268
  H        19.2625636278        4.5838027318        9.8709919474
  H        18.1705951643        5.7677202251        9.9337112835
  O        15.0709565704        1.6176072002        7.6629614449
  H        14.9664066793        1.5935478276        8.6395213130
  H        15.1172087550        0.5472209712        7.5255902657
  O        12.2939428130        5.9584732997        8.4326341793
  H        11.9139883352        5.7808927604        9.2687786680
  H        12.2139828956        6.9717462076        8.3399692637
  O        19.2506937150        5.8407223120        7.0067258720
  H        18.7836520581        5.8609750022        7.8661351428
  H        19.5191769002        6.9088061494        6.9389849213
  O        21.1845974592        2.6535415154        6.4668420660
  H        22.1750699084        2.7019436609        6.6198985187
  H        21.0807927071        1.6139339102        6.5503726865
  O        17.7519428250        0.4034408905        4.6289423279
  H        17.6654256767       -0.6840998875        4.5774414101
  H        18.1543984424        0.4351387193        5.5030281477
  O        14.8160579573        5.8562818689        7.5089575036
  H        15.7383492044        5.8017234954        7.0049616527
  H        14.5483408849        6.9106628706        7.6141227807
  O        10.8614507319        1.6003435286        5.5570712727
  H        10.9830249041        0.5232857471        5.6207734974
  H        10.2737857256        1.6087396841        4.7279968823
  O        24.2163341717        4.5051329348        9.1581895336
  H        23.9778109798        4.3684632332        8.1886178900
  H        24.5598326415        5.4289156127        9.2189164680
  O         9.3929812825        4.6744254422        7.1392562298
  H         9.0531013004        4.9155463826        7.9749937132
  H         8.5818327499        4.5781128240        6.5969465895
  O        11.6558215582        8.1142369161        6.8781105407
  H        12.1638619251        8.9984192397        6.7176830741
  H        11.9147280486        7.1213867002        6.4139713873
  O        16.4534160798        5.8902429392        5.8475906051
  H        17.3917122678        5.7856850550        5.4738836011
  H        16.1539868033        6.9027296834        5.6257658764
  O        12.8134871964       -0.8141930403        7.9070315208
  H        12.0664495452       -0.7868580014        8.5428405346
  H        13.5414441221       -0.7825101789        8.5673523868
  O        19.4216910041        2.6466868566        9.0949748544
  H        19.1285614778        1.6908048625        9.0148955022
  H        20.3720641670        2.7141381364        9.4484701831
  O        20.2987976414        8.0890761122        5.4926898637
  H        20.2985082703        8.0971872039        4.4855382724
  H        20.5539869535        9.0656786234        5.6495517512
  O        14.4946517303        7.0267144635        3.0251885674
  H        15.2376608767        7.0024619820        2.3231659412
  H        14.1346009112        7.9544207842        2.8733242268
  O        11.2673394411        1.5642374201        8.8202913460
  H        10.6449110419        1.6231997482        9.5597417250
  H        10.5889641853        1.6014505572        8.0947284114
  O        14.2621934594        2.6104536050       10.9865075561
  H        14.3385786139        1.6192486778       11.2701010091
  H        15.2157238751        2.7502015429       10.9857016402
  O        16.1776884015        3.6426017493        9.0987944714
  H        17.0498133629        3.7864575290        9.6202536756
  H        15.8132497831        4.5860137125        9.2252364256
  O        14.2475086234        5.6630992583       10.8331982666
  H        14.2006661915        4.6775275568       11.1100731762
  H        15.0427048516        5.9083738418       11.4203667487
  O        21.4801998549        4.2331627029        9.8177255479
  H        21.2542976582        4.5770284263        8.9200918932
  H        22.4724072667        4.4084976989        9.9313854599
     166
 i =      239, time =       71.700, E =     -1044.2660787297
  C        27.8817987138        5.6926363495        6.2283682628
  O        27.7456961842        6.9848688908        6.6296440927
  O        28.8364884596        4.9623693514        5.7944835496
  C        26.4995122320        4.8755860969        6.4685578149
  H        26.6304788823        4.0049642250        5.8801739833
  H        26.4544126965        4.6036639801        7.5460274638
  C        25.4257333872        5.8430337176        5.9874807221
  H        24.4547207608        5.7578944939        6.5019778239
  H        25.7736721804        6.9235268226        6.1864509047
  C        25.2743499542        5.7197602933        4.4516166485
  H        26.3705935187        5.7277618125        4.1037647076
  C        25.1492786441        6.9743169416        3.0971589272
  O        24.9598988425        8.1519515767        3.1310531639
  O        25.2997279285        6.0356251279        2.2857000072
  C        24.4425395427        4.5103331689        3.9049598221
  H        24.6644074782        4.4507442996        2.8439579527
  H        24.9604118247        3.6308392994        4.3709751341
  C        22.9536786455        4.5852671976        4.2341686338
  H        22.5912839610        5.6475914052        4.1900740671
  C        22.9422615104        4.3565574448        5.8751479228
  O        21.9876682830        4.7525683492        6.6940842042
  O        23.9500375162        3.6725471286        6.3327476407
  C        21.9631142296        3.7562713286        3.3654028916
  H        22.3556707933        3.5313094537        2.3416308366
  H        21.6603906129        2.7202659026        3.7770210120
  C        20.6249122017        4.6454762939        3.2094661480
  H        20.4609485106        4.8696692576        4.2700483835
  C        20.8757809113        5.8487779731        2.3506771969
  O        21.5517748039        5.7719178645        1.2896447857
  O        20.2355657800        6.9843747237        2.6593576984
  C        19.0707553980        4.6357376792        2.6712314541
  H        19.0113327045        4.6264497386        1.5839216591
  H        18.8616325734        5.6543606647        2.9303534620
  C        18.2249889909        3.4645100498        3.3287922403
  H        18.8443515310        2.5775611426        3.1355067284
  C        18.3655608960        3.6391924507        4.8846529107
  O        18.2368185963        4.7917030467        5.2641900706
  O        18.6539076309        2.6941318240        5.6737647117
  C        16.7825484195        3.0664670638        3.1415840981
  H        16.3477180513        2.6563517708        2.2620616615
  H        16.5113224535        2.6723235976        4.1124014526
  C        15.9943086277        4.5757613949        3.0481359890
  H        16.7661443012        5.3502791046        3.2346221966
  C        15.8850228779        4.7311598225        1.4800529258
  O        16.4392604278        5.8069150308        0.9648110433
  O        15.5254750868        3.7467878197        0.7927334428
  C        14.8766004805        4.6541002763        4.0780847849
  H        15.4498356547        4.4953596127        5.0503761688
  H        14.5258686736        5.7068879018        4.2109539188
  C        14.4437464591        1.6624003223        3.4962709688
  O        14.6178262739        1.5251347520        2.3122848799
  O        14.4435853162        1.5792757567        4.7149900337
  C        13.8199819100        3.7795941497        3.4864695740
  H        13.8344701813        3.8039240889        2.4321655906
  C        12.4199261329        3.5258094158        3.9166571752
  H        12.0845144565        2.6518726734        3.2556385403
  H        12.2982507607        2.9391956608        4.8860703922
  C        11.5458285512        4.6629317704        3.3770828173
  H        11.8216897372        4.6484049309        2.3103626902
  C        12.0398536698        5.8785081204        3.9742043927
  O        12.6668721441        5.8890028934        5.1794696515
  O        11.6704820368        7.0209613336        3.5177770722
  C        10.0543847564        4.6836385635        3.5591888441
  H         9.8987887644        4.5450936417        4.6589352027
  H         9.7762202777        5.7926305814        3.3884754393
  C         9.3786204546        3.6600087238        2.5708997953
  H         9.7068095944        2.6706239440        3.0206381535
  C         9.9238793789        3.6950237667        1.0704575608
  O         9.6299658971        2.7198313178        0.2929950396
  O        10.7352414146        4.6113942122        0.7595009773
  C         7.8162642798        3.6479837356        2.6503792726
  H         7.2436001734        4.2657178829        1.9121644380
  H         7.6154586523        2.5825446446        2.4290505934
  C         7.2280868649        3.9215249099        3.9786890309
  H         7.7761412783        3.4864159846        4.8637319708
  C         7.3422590967        5.4283243217        4.1821203994
  O         6.9687331952        5.9273382052        3.0919553859
  O         7.6799924131        5.8456149382        5.3354167067
  C         5.6773693259        3.6530701517        4.1819725681
  H         5.1255664036        4.0000143184        3.2514561714
  H         5.3280567245        4.2675199076        5.0320290674
  C         5.2455805639        2.0987314031        4.3592460759
  H         6.0350632656        1.5247081300        3.7876647887
  C         5.5108662423        1.6459240340        5.8337207228
  O         5.7978230770        2.6374246137        6.6541064041
  O         5.3638942469        0.4254795316        6.0228977265
  C         3.7922296652        1.6335639880        3.7694186997
  H         3.9643955088        1.5947176235        2.6966997866
  H         3.5880733484        0.4765339360        4.1964567912
  C         2.7367833600        2.7334679965        4.0224206075
  H         3.2997085882        3.7030589388        3.9311459628
  C         1.5437224124        2.8542508668        3.0691277082
  O         1.8578820189        3.2751648673        1.8835975700
  O         0.2797241344        2.7673326135        3.3837486075
  C         2.2251109618        2.7045132813        5.4731659809
  H         2.4530578461        1.7198484416        5.7786550060
  H         2.8539795032        3.5124751910        5.9902644997
  H         1.1573748342        2.8347273537        5.5391468154
 Cu        19.9217857747        4.0167729326        6.9482969128
 Pb        13.3790942656        4.0985335062        6.4145539123
  O        20.7650169394        6.9848379130       10.4289805249
  H        20.6261195993        5.9574932601       10.2503183598
  H        21.1115793867        6.9779728559       11.3620795982
  O        18.3482903855        4.8332749695        9.5997489200
  H        19.2568163077        4.5700046950        9.8919617138
  H        18.1705205718        5.7731098506        9.9513520541
  O        15.0721544857        1.6177446901        7.6630754043
  H        14.9659688727        1.5842269597        8.6467103673
  H        15.1113788588        0.5466657286        7.5196078602
  O        12.2954485468        5.9575282219        8.4329147316
  H        11.9170266627        5.7762514645        9.2692088950
  H        12.2086515978        6.9755064089        8.3381791392
  O        19.2463419860        5.8414809269        7.0084743324
  H        18.7678082781        5.8587965880        7.8562695932
  H        19.5193832513        6.9132613501        6.9368486490
  O        21.1860800180        2.6510055317        6.4633719736
  H        22.1731604869        2.7012948710        6.6131065271
  H        21.0759803912        1.6104340336        6.5553977164
  O        17.7483177730        0.4025963736        4.6273261595
  H        17.6517203475       -0.6771328499        4.5720708816
  H        18.1657831406        0.4357944858        5.4979857170
  O        14.8171509711        5.8579355520        7.5074140173
  H        15.7314246749        5.8001689292        7.0151104091
  H        14.5482650942        6.9103475344        7.6222408211
  O        10.8599374785        1.6005341976        5.5611028702
  H        10.9750637226        0.5315059697        5.6266711013
  H        10.2817324041        1.6099556295        4.7228185775
  O        24.2167320207        4.5070596529        9.1592198864
  H        23.9776802829        4.3688613594        8.1944506511
  H        24.5693715164        5.4312466888        9.2147736665
  O         9.3940202573        4.6717415878        7.1424595020
  H         9.0454897378        4.9073509734        7.9788579334
  H         8.5799082120        4.5692763791        6.6047106667
  O        11.6565462915        8.1133708754        6.8817294897
  H        12.1610783574        8.9939640491        6.7108164331
  H        11.9158034395        7.1211618930        6.4074374510
  O        16.4504387191        5.8902176865        5.8473153679
  H        17.3940907254        5.7825132405        5.4714211544
  H        16.1490116669        6.9002236305        5.6397385278
  O        12.8148568700       -0.8145009776        7.9090784285
  H        12.0741005618       -0.7863931634        8.5513006781
  H        13.5565496890       -0.7908156772        8.5608588230
  O        19.4231776286        2.6482870985        9.0942982187
  H        19.1257029542        1.6918269087        9.0206134072
  H        20.3713259222        2.7101192636        9.4526303035
  O        20.2975876839        8.0880566264        5.4937869103
  H        20.3080672744        8.1026057075        4.4810931556
  H        20.5508913604        9.0621871665        5.6532900838
  O        14.4968993003        7.0259432415        3.0236527369
  H        15.2369822219        7.0032039368        2.3186114082
  H        14.1432130568        7.9556039344        2.8679556248
  O        11.2634282256        1.5684873131        8.8193401220
  H        10.6353360379        1.6195576665        9.5555841954
  H        10.5875707297        1.6017419183        8.0887829975
  O        14.2614485029        2.6105719121       10.9884788256
  H        14.3383204074        1.6281601064       11.2776493694
  H        15.2158640525        2.7517004051       10.9869365706
  O        16.1762601472        3.6429655652        9.0992856972
  H        17.0476477579        3.7776694189        9.6156374129
  H        15.8104552318        4.5844498064        9.2275342180
  O        14.2485072990        5.6648262917       10.8379043096
  H        14.2082299816        4.6842388711       11.1088135480
  H        15.0424089116        5.9043249979       11.4123846093
  O        21.4793190057        4.2362902064        9.8200048563
  H        21.2587526497        4.5852466443        8.9319882921
  H        22.4734431581        4.4028446835        9.9305736953
     166
 i =      240, time =       72.000, E =     -1044.2739064383
  C        27.8852386708        5.6923018790        6.2271019673
  O        27.7441097001        6.9872531452        6.6282035435
  O        28.8389072323        4.9584498615        5.7982406061
  C        26.5010289947        4.8727539467        6.4670888058
  H        26.6202588193        3.9963243726        5.8712085734
  H        26.4545689940        4.6050647503        7.5376330087
  C        25.4251714695        5.8418265252        5.9886663787
  H        24.4552393513        5.7639533462        6.5007813565
  H        25.7779109540        6.9262814415        6.1898001801
  C        25.2733959858        5.7204519786        4.4542862527
  H        26.3668650724        5.7297485245        4.1079976632
  C        25.1487074676        6.9733027107        3.0960917638
  O        24.9628647724        8.1532179578        3.1290142008
  O        25.2997099296        6.0332357780        2.2859999001
  C        24.4407979793        4.5096254570        3.9076182583
  H        24.6688828343        4.4473002005        2.8483216735
  H        24.9542118816        3.6344481322        4.3745653469
  C        22.9545258195        4.5840006339        4.2335137158
  H        22.5956036105        5.6544398292        4.1895984988
  C        22.9444646193        4.3567302934        5.8744909545
  O        21.9909051307        4.7498876783        6.6933268996
  O        23.9548170859        3.6744692821        6.3334656007
  C        21.9623925196        3.7574535410        3.3658527797
  H        22.3608797951        3.5408399944        2.3421644719
  H        21.6569489444        2.7219005159        3.7683328511
  C        20.6260803444        4.6490388280        3.2108760054
  H        20.4608015128        4.8785177772        4.2726736958
  C        20.8737843012        5.8507358217        2.3498578020
  O        21.5555134680        5.7709992411        1.2892202883
  O        20.2349588313        6.9835889878        2.6598267672
  C        19.0712922591        4.6312451971        2.6704850563
  H        19.0089127618        4.6151820989        1.5826951174
  H        18.8539177207        5.6641550929        2.9235476129
  C        18.2243673165        3.4661414419        3.3319210517
  H        18.8549604364        2.5820025665        3.1437641305
  C        18.3631221820        3.6398287315        4.8845209953
  O        18.2379251762        4.7912243957        5.2610069329
  O        18.6560194237        2.6917964572        5.6736165385
  C        16.7811348209        3.0698167071        3.1401119622
  H        16.3432775677        2.6569123155        2.2613471758
  H        16.5041220966        2.6768941648        4.1119499146
  C        15.9962482708        4.5770012348        3.0460837380
  H        16.7673281799        5.3500036089        3.2330766496
  C        15.8849025091        4.7325308667        1.4764738756
  O        16.4399412657        5.8079500398        0.9602340028
  O        15.5286270346        3.7418636902        0.7963817906
  C        14.8761753766        4.6578151299        4.0780300136
  H        15.4525592439        4.5006670317        5.0534241427
  H        14.5248130017        5.7118626180        4.2127653755
  C        14.4452998070        1.6620899104        3.4943808497
  O        14.6213802046        1.5238629608        2.3072023370
  O        14.4437671641        1.5802338109        4.7144295539
  C        13.8198052826        3.7818589892        3.4851618839
  H        13.8358269721        3.8142855886        2.4297014083
  C        12.4185171020        3.5241125448        3.9148872601
  H        12.0800221354        2.6564162456        3.2562142281
  H        12.3119263429        2.9317251575        4.8879663996
  C        11.5455290525        4.6607197405        3.3780623832
  H        11.8214703694        4.6456377076        2.3056869560
  C        12.0416366133        5.8823073139        3.9723485248
  O        12.6716873117        5.8902661381        5.1793999370
  O        11.6737912862        7.0228104630        3.5184737257
  C        10.0509005757        4.6851345727        3.5564498711
  H         9.9007083851        4.5425035152        4.6547661377
  H         9.7739517333        5.7906050765        3.3884154552
  C         9.3762391525        3.6604806306        2.5697653809
  H         9.7006088644        2.6739860905        3.0181428011
  C         9.9244051744        3.6935955419        1.0676834000
  O         9.6279673790        2.7210474603        0.2903843474
  O        10.7380872974        4.6086887066        0.7585620348
  C         7.8152307779        3.6484712894        2.6499232350
  H         7.2474291518        4.2696248594        1.9044450179
  H         7.6096247983        2.5860612407        2.4216336369
  C         7.2256783876        3.9206517126        3.9779179709
  H         7.7842289871        3.4824549778        4.8665602488
  C         7.3411799602        5.4258759138        4.1816224819
  O         6.9691941435        5.9273040294        3.0931943117
  O         7.6789770740        5.8457779520        5.3357663328
  C         5.6769329450        3.6512789969        4.1821504762
  H         5.1258209974        4.0055786989        3.2584250334
  H         5.3274922920        4.2679371136        5.0301335476
  C         5.2458811162        2.0951646181        4.3598342102
  H         6.0311497947        1.5282539398        3.7819032671
  C         5.5110171406        1.6461190650        5.8337662430
  O         5.7951648675        2.6353090892        6.6548498578
  O         5.3676750591        0.4253919405        6.0223512570
  C         3.7930312375        1.6340502935        3.7669310180
  H         3.9609135805        1.5927591341        2.6917614133
  H         3.5705950947        0.4812502710        4.1918382918
  C         2.7365033103        2.7305430634        4.0218837945
  H         3.3016555206        3.7012836628        3.9371451698
  C         1.5408947818        2.8534981069        3.0682298835
  O         1.8551983096        3.2747153207        1.8807007285
  O         0.2796915266        2.7667443389        3.3828082935
  C         2.2257597225        2.7027947251        5.4720961590
  H         2.4428628434        1.7119637316        5.7800881149
  H         2.8554396377        3.5059373197        5.9795462625
  H         1.1526539231        2.8389371744        5.5439433214
 Cu        19.9221691969        4.0149620454        6.9480748230
 Pb        13.3791357167        4.0996660305        6.4152051804
  O        20.7670393175        6.9837898458       10.4283415077
  H        20.6280484848        5.9664757903       10.2542978568
  H        21.1045221553        6.9778759551       11.3630732518
  O        18.3455302520        4.8360852763        9.6059966025
  H        19.2501525173        4.5585306448        9.9129534924
  H        18.1696590722        5.7745435029        9.9654437224
  O        15.0730864136        1.6169387118        7.6635842666
  H        14.9675011603        1.5738753167        8.6538689153
  H        15.1076327934        0.5446169710        7.5120605210
  O        12.2965023929        5.9567026298        8.4332176173
  H        11.9183760915        5.7696420798        9.2714714622
  H        12.2026667869        6.9777876968        8.3358943737
  O        19.2422044901        5.8425121564        7.0099386324
  H        18.7528482972        5.8560561073        7.8475228323
  H        19.5185040331        6.9139958836        6.9352502141
  O        21.1869083036        2.6483940193        6.4595204166
  H        22.1736501231        2.7009940015        6.6071937245
  H        21.0724444799        1.6088849231        6.5612342991
  O        17.7448757798        0.4010842620        4.6255504263
  H        17.6375690687       -0.6674478645        4.5678782577
  H        18.1763096974        0.4350546485        5.4928518023
  O        14.8184325427        5.8591291037        7.5059067938
  H        15.7254869938        5.7985164282        7.0246510923
  H        14.5488310816        6.9083105483        7.6296623621
  O        10.8579095633        1.6009263625        5.5659330376
  H        10.9679076924        0.5367936579        5.6326699705
  H        10.2900249635        1.6122833590        4.7177866093
  O        24.2172062230        4.5094847728        9.1599510589
  H        23.9773406679        4.3705540656        8.1997813432
  H        24.5787840871        5.4340434755        9.2104471755
  O         9.3948924532        4.6694323602        7.1451664766
  H         9.0386735726        4.8974676562        7.9814707029
  H         8.5791809698        4.5626393516        6.6118516932
  O        11.6568562183        8.1122798671        6.8852973900
  H        12.1558077625        8.9903792870        6.7039439298
  H        11.9168300924        7.1217249329        6.4005511367
  O        16.4478366852        5.8904966833        5.8463365623
  H        17.3985877297        5.7791728280        5.4709267627
  H        16.1437998507        6.8978802031        5.6515008803
  O        12.8163062947       -0.8146734461        7.9112682583
  H        12.0846885124       -0.7865143715        8.5567878207
  H        13.5717725089       -0.7992309629        8.5546439006
  O        19.4246010975        2.6500353988        9.0930011393
  H        19.1234915896        1.6915910736        9.0259057160
  H        20.3717870343        2.7051713709        9.4549030647
  O        20.2962309698        8.0871960265        5.4946085256
  H        20.3174860695        8.1088220496        4.4744659344
  H        20.5492268242        9.0577283725        5.6564337522
  O        14.4985972527        7.0254816334        3.0211392667
  H        15.2384910951        7.0040901576        2.3137342634
  H        14.1493867508        7.9582778330        2.8619742541
  O        11.2596629008        1.5731330523        8.8178132969
  H        10.6261594167        1.6156557372        9.5510398004
  H        10.5867783709        1.6032447330        8.0842630306
  O        14.2603899683        2.6101987631       10.9912988611
  H        14.3361155882        1.6361511099       11.2848905342
  H        15.2181904152        2.7528668096       10.9877930207
  O        16.1748458992        3.6432445909        9.0994151635
  H        17.0443041849        3.7702753956        9.6101637356
  H        15.8109745098        4.5807641687        9.2301157218
  O        14.2497897968        5.6662160914       10.8428691640
  H        14.2150663991        4.6931432011       11.1104095594
  H        15.0408687355        5.8955502944       11.4014874289
  O        21.4778486872        4.2395861895        9.8216783350
  H        21.2622837415        4.5917828858        8.9429825806
  H        22.4726321324        4.3978510565        9.9324973499
     166
 i =      241, time =       72.300, E =     -1044.2808164187
  C        27.8891786586        5.6928895435        6.2254416265
  O        27.7427192870        6.9897394006        6.6262975441
  O        28.8411031215        4.9549691228        5.8014393811
  C        26.5025364777        4.8707947851        6.4663720520
  H        26.6111987653        3.9864800794        5.8656161809
  H        26.4541327853        4.6078844717        7.5313246336
  C        25.4242960916        5.8412759422        5.9902039330
  H        24.4592465921        5.7695251039        6.5012583209
  H        25.7819825223        6.9274957429        6.1916293399
  C        25.2721126956        5.7207700477        4.4575057425
  H        26.3619383955        5.7320774117        4.1119754241
  C        25.1477777981        6.9720776547        3.0944172792
  O        24.9656898262        8.1537866950        3.1265120391
  O        25.2992033296        6.0308776785        2.2860412393
  C        24.4391206189        4.5093306114        3.9105945177
  H        24.6713775830        4.4443584463        2.8517848328
  H        24.9486646916        3.6370406388        4.3784246837
  C        22.9550206290        4.5820294883        4.2326134947
  H        22.5981199368        5.6604605816        4.1905494788
  C        22.9469123040        4.3567379677        5.8737425289
  O        21.9938943166        4.7472900416        6.6916440553
  O        23.9590051610        3.6765996204        6.3348869478
  C        21.9615631628        3.7583129903        3.3661286638
  H        22.3654001111        3.5503033018        2.3424462152
  H        21.6570800293        2.7240234212        3.7592679532
  C        20.6275446203        4.6520166035        3.2125639595
  H        20.4575020767        4.8861281503        4.2739057261
  C        20.8719777869        5.8527185614        2.3487835452
  O        21.5601000436        5.7698262100        1.2882165822
  O        20.2343730245        6.9829008170        2.6605604943
  C        19.0715135817        4.6263904739        2.6699918267
  H        19.0019552907        4.6063407550        1.5824330245
  H        18.8463763951        5.6726707617        2.9201673060
  C        18.2246196903        3.4672621032        3.3342494383
  H        18.8657092433        2.5886551055        3.1518401848
  C        18.3604567721        3.6405280400        4.8847262063
  O        18.2386509809        4.7905551671        5.2583692785
  O        18.6574129388        2.6901420218        5.6735967141
  C        16.7797504974        3.0735793491        3.1382720931
  H        16.3405296721        2.6578227082        2.2604398686
  H        16.4970174098        2.6803347327        4.1113500411
  C        15.9980892952        4.5778808712        3.0438934207
  H        16.7678277317        5.3484678832        3.2304672124
  C        15.8849603308        4.7339275060        1.4724341604
  O        16.4402184364        5.8086519637        0.9563759454
  O        15.5315056006        3.7364961508        0.8000451509
  C        14.8750842489        4.6618308477        4.0788009996
  H        15.4567040598        4.5068954267        5.0579822582
  H        14.5224814203        5.7175886348        4.2146128682
  C        14.4472393238        1.6624356540        3.4927080031
  O        14.6246542536        1.5231307518        2.3023609943
  O        14.4443643285        1.5808323716        4.7139962529
  C        13.8196126010        3.7842890657        3.4835011830
  H        13.8380955468        3.8269588355        2.4269114526
  C        12.4169649567        3.5221176401        3.9134865420
  H        12.0753690053        2.6627122111        3.2562437825
  H        12.3257828071        2.9243604136        4.8896294741
  C        11.5447013324        4.6582261185        3.3787749078
  H        11.8192136411        4.6436251543        2.2995639390
  C        12.0427076604        5.8864563165        3.9714736527
  O        12.6761366640        5.8913343110        5.1792459961
  O        11.6772923812        7.0247017109        3.5200358694
  C        10.0474461309        4.6862811508        3.5541168222
  H         9.9016241394        4.5387835069        4.6487822519
  H         9.7694762215        5.7861036105        3.3883433607
  C         9.3738560501        3.6612229583        2.5686559894
  H         9.6965864905        2.6773779322        3.0151265168
  C         9.9259196577        3.6918469587        1.0650912132
  O         9.6265035335        2.7218309849        0.2884414046
  O        10.7407182267        4.6063144952        0.7579648769
  C         7.8141147487        3.6489479742        2.6492891383
  H         7.2520575146        4.2713560208        1.8975785703
  H         7.6060258140        2.5878016862        2.4134621435
  C         7.2235799372        3.9204336703        3.9766228304
  H         7.7928754397        3.4803559672        4.8695723518
  C         7.3396922009        5.4230843623        4.1815322181
  O         6.9693678734        5.9270728532        3.0933279719
  O         7.6780920350        5.8463646848        5.3360345491
  C         5.6770361419        3.6496040016        4.1819181939
  H         5.1267961792        4.0106018408        3.2655805493
  H         5.3263006319        4.2670005144        5.0283051781
  C         5.2455317737        2.0913778751        4.3611704210
  H         6.0279777708        1.5346787782        3.7748025519
  C         5.5108253034        1.6459824656        5.8336907409
  O         5.7927941228        2.6331073050        6.6552337194
  O         5.3713647988        0.4248083380        6.0223741938
  C         3.7932317518        1.6336936462        3.7642877073
  H         3.9580537435        1.5911780175        2.6858010726
  H         3.5536936551        0.4868339923        4.1876364820
  C         2.7363400351        2.7285187989        4.0210590325
  H         3.3034711857        3.6979862710        3.9413549694
  C         1.5377752179        2.8530255886        3.0667535837
  O         1.8522800881        3.2742104297        1.8782503089
  O         0.2794986615        2.7660434286        3.3820550861
  C         2.2259328516        2.7008303512        5.4714965884
  H         2.4333974917        1.7028852766        5.7788158906
  H         2.8559145263        3.4961904285        5.9705866909
  H         1.1479381786        2.8402245432        5.5464199420
 Cu        19.9224711651        4.0134041949        6.9477543275
 Pb        13.3791668507        4.1007809503        6.4158406118
  O        20.7687840669        6.9829269788       10.4277432022
  H        20.6310030003        5.9748617403       10.2592965049
  H        21.0997136829        6.9815820134       11.3649790937
  O        18.3423749264        4.8386517821        9.6119847589
  H        19.2432947992        4.5489097386        9.9340318041
  H        18.1672772831        5.7749383141        9.9798816609
  O        15.0742018057        1.6167232182        7.6637352099
  H        14.9703027575        1.5656616955        8.6619308252
  H        15.1029556298        0.5415096628        7.5041910813
  O        12.2972037983        5.9555689351        8.4327519194
  H        11.9195536461        5.7627881089        9.2743056057
  H        12.1958278713        6.9779327157        8.3336619949
  O        19.2379713717        5.8434501914        7.0113939816
  H        18.7369264808        5.8534523048        7.8395261754
  H        19.5153880102        6.9119324132        6.9346262156
  O        21.1872885156        2.6459821243        6.4558195455
  H        22.1740513327        2.6995549368        6.6009046839
  H        21.0692814391        1.6066088667        6.5675606754
  O        17.7413412628        0.3988879860        4.6236331714
  H        17.6227105573       -0.6596751540        4.5605943221
  H        18.1877968804        0.4325146424        5.4889093887
  O        14.8196761752        5.8600579704        7.5046841078
  H        15.7215740878        5.7996901382        7.0337825036
  H        14.5508956579        6.9069139057        7.6341869485
  O        10.8560020242        1.6017542284        5.5706856601
  H        10.9619997742        0.5387838553        5.6373092885
  H        10.2989865666        1.6121128788        4.7130036476
  O        24.2170647684        4.5121428477        9.1608138772
  H        23.9762222572        4.3721305908        8.2035966780
  H        24.5869691368        5.4371933364        9.2068640403
  O         9.3967047145        4.6678015888        7.1482465579
  H         9.0330820394        4.8886421581        7.9841070499
  H         8.5775710254        4.5566518236        6.6197983885
  O        11.6570769954        8.1108258088        6.8883035841
  H        12.1517765692        8.9860175248        6.6970670771
  H        11.9206525821        7.1220824737        6.3948036555
  O        16.4452960229        5.8899979651        5.8449683621
  H        17.4018497432        5.7737248113        5.4722437876
  H        16.1363664773        6.8929443594        5.6631729955
  O        12.8176705461       -0.8142204196        7.9135915829
  H        12.0926729642       -0.7886686897        8.5600245030
  H        13.5855859351       -0.8074007013        8.5490998457
  O        19.4259715021        2.6515421264        9.0928062272
  H        19.1246640412        1.6881131926        9.0314389405
  H        20.3687387998        2.6989022304        9.4564030690
  O        20.2952285451        8.0861939129        5.4953466794
  H        20.3265707267        8.1132910697        4.4673088308
  H        20.5466202745        9.0535430317        5.6606887508
  O        14.5005904930        7.0247174024        3.0188366607
  H        15.2378257181        7.0073408630        2.3083134394
  H        14.1543727854        7.9651663382        2.8562497594
  O        11.2556042125        1.5777741285        8.8170090162
  H        10.6190479729        1.6080921533        9.5485202575
  H        10.5865262025        1.6064002938        8.0802508503
  O        14.2592335374        2.6098662075       10.9941963196
  H        14.3315547849        1.6444399944       11.2911989920
  H        15.2222014405        2.7544827973       10.9905175551
  O        16.1737403556        3.6433212536        9.1000938194
  H        17.0395928526        3.7618537839        9.6057478075
  H        15.8111050293        4.5746837334        9.2323825042
  O        14.2513004407        5.6677643932       10.8481878331
  H        14.2200133475        4.7027461474       11.1103788029
  H        15.0401528509        5.8894735589       11.3914087934
  O        21.4769332571        4.2434584626        9.8226727584
  H        21.2662068413        4.5994135804        8.9506234004
  H        22.4721486450        4.3926945600        9.9343098189
     166
 i =      242, time =       72.600, E =     -1044.2860263144
  C        27.8928951463        5.6940312956        6.2243363657
  O        27.7414670078        6.9917745310        6.6244437363
  O        28.8433399374        4.9516341497        5.8047078924
  C        26.5041661742        4.8696351580        6.4657084552
  H        26.6031242517        3.9781143108        5.8606328446
  H        26.4528784993        4.6113054468        7.5258353749
  C        25.4238584695        5.8403511975        5.9910196189
  H        24.4637214007        5.7737443420        6.5017339651
  H        25.7856653416        6.9316258421        6.1923929301
  C        25.2702290230        5.7211910497        4.4602535666
  H        26.3568400428        5.7367839322        4.1154148530
  C        25.1467225834        6.9705519466        3.0926419676
  O        24.9689356372        8.1540072779        3.1233350984
  O        25.2986188407        6.0281889948        2.2864716034
  C        24.4368803284        4.5084072732        3.9134172813
  H        24.6757961141        4.4431838295        2.8540861121
  H        24.9416859289        3.6392343442        4.3803903322
  C        22.9547776217        4.5801510968        4.2320664582
  H        22.6019600169        5.6678153544        4.1909746760
  C        22.9495528904        4.3570382510        5.8730643455
  O        21.9966773304        4.7440070073        6.6899303951
  O        23.9630076331        3.6786715835        6.3364357986
  C        21.9598705836        3.7596264804        3.3662241297
  H        22.3704220661        3.5587874940        2.3412868466
  H        21.6553468979        2.7261221660        3.7482550176
  C        20.6285225719        4.6551083622        3.2147741504
  H        20.4556118406        4.8927815078        4.2746454712
  C        20.8703195863        5.8547363233        2.3467585640
  O        21.5644203338        5.7689112497        1.2869985882
  O        20.2336170104        6.9821101826        2.6606975296
  C        19.0722218238        4.6221920622        2.6697132493
  H        18.9973569377        4.5970138765        1.5817893423
  H        18.8395271937        5.6820369537        2.9195222940
  C        18.2246291265        3.4690970792        3.3362608372
  H        18.8764820453        2.5955247472        3.1585728905
  C        18.3579245414        3.6414424671        4.8850974648
  O        18.2390279411        4.7900015350        5.2554790098
  O        18.6590670553        2.6883691061        5.6731093519
  C        16.7786102915        3.0776711746        3.1365595681
  H        16.3377430913        2.6579835495        2.2591047258
  H        16.4897792985        2.6838067478        4.1112259378
  C        16.0000656135        4.5793805086        3.0415839597
  H        16.7703362366        5.3476202091        3.2294591948
  C        15.8852750688        4.7354576675        1.4689192683
  O        16.4406201477        5.8087676289        0.9526529044
  O        15.5344429026        3.7307508895        0.8040585391
  C        14.8733286791        4.6660175283        4.0793806370
  H        15.4583020394        4.5120962699        5.0640574387
  H        14.5197098415        5.7223256158        4.2165186388
  C        14.4491012430        1.6623532968        3.4912034539
  O        14.6278352536        1.5227774595        2.2976139121
  O        14.4444574696        1.5814480745        4.7131413152
  C        13.8198310279        3.7862562832        3.4813839226
  H        13.8417823910        3.8388146063        2.4229110603
  C        12.4154542945        3.5203265943        3.9122554473
  H        12.0694629680        2.6721554181        3.2577860645
  H        12.3365778501        2.9180475952        4.8884772002
  C        11.5438260217        4.6562309745        3.3794126696
  H        11.8177347513        4.6428623709        2.2949241669
  C        12.0434485314        5.8913709346        3.9708358742
  O        12.6807204937        5.8923860961        5.1794426791
  O        11.6805355768        7.0266340906        3.5212102052
  C        10.0449757823        4.6874800298        3.5511039772
  H         9.9021501450        4.5378385096        4.6426170467
  H         9.7637470788        5.7818262706        3.3892715546
  C         9.3714952368        3.6614001713        2.5682030613
  H         9.6925936706        2.6805493388        3.0118670408
  C         9.9271149412        3.6901027663        1.0626700799
  O         9.6247209181        2.7226525616        0.2863993275
  O        10.7433019968        4.6036580121        0.7569227006
  C         7.8125457562        3.6500631558        2.6480330743
  H         7.2564582481        4.2735281252        1.8898460913
  H         7.6021284720        2.5923827961        2.4045185955
  C         7.2213949577        3.9203952390        3.9755495284
  H         7.8008615697        3.4772385959        4.8745508235
  C         7.3383094499        5.4202239589        4.1816357497
  O         6.9692825221        5.9269998697        3.0940211168
  O         7.6766422805        5.8463131209        5.3362599762
  C         5.6769470132        3.6473437180        4.1812309766
  H         5.1307826085        4.0144166600        3.2728491608
  H         5.3289562964        4.2655145476        5.0239104266
  C         5.2454307101        2.0875414777        4.3625538734
  H         6.0233635059        1.5407438392        3.7701122365
  C         5.5109048345        1.6461072902        5.8332341200
  O         5.7905749901        2.6302856886        6.6561098649
  O         5.3749706462        0.4246575650        6.0221408223
  C         3.7931316992        1.6333800052        3.7629212536
  H         3.9543063428        1.5912905004        2.6797494203
  H         3.5404170430        0.4930159462        4.1841185369
  C         2.7363627582        2.7269244344        4.0203486367
  H         3.3047877668        3.6950140820        3.9438438436
  C         1.5354313693        2.8520917582        3.0642934265
  O         1.8497109938        3.2738973097        1.8760634669
  O         0.2794237302        2.7650573323        3.3807959379
  C         2.2264644564        2.6993052851        5.4707499166
  H         2.4246690349        1.6913885670        5.7791819467
  H         2.8573591785        3.4851199237        5.9653351544
  H         1.1413533725        2.8427083213        5.5501121522
 Cu        19.9226482345        4.0117717583        6.9477648175
 Pb        13.3792805084        4.1018631987        6.4166188745
  O        20.7699271844        6.9819344394       10.4277143273
  H        20.6314031445        5.9817588640       10.2630434289
  H        21.0944095937        6.9856667271       11.3665679406
  O        18.3391821952        4.8405738073        9.6186011906
  H        19.2357850086        4.5377244591        9.9566704339
  H        18.1634680231        5.7763139831        9.9938785324
  O        15.0753656954        1.6163202804        7.6644783928
  H        14.9729889822        1.5589397485        8.6680444194
  H        15.0991883751        0.5374953736        7.4960816963
  O        12.2983321076        5.9536308335        8.4326432933
  H        11.9216864201        5.7569212176        9.2789946943
  H        12.1879401855        6.9799873251        8.3337422984
  O        19.2337408922        5.8445981722        7.0128193700
  H        18.7227135109        5.8517294717        7.8321723152
  H        19.5136364553        6.9113496173        6.9316169457
  O        21.1885200557        2.6431279007        6.4526207815
  H        22.1732030169        2.6993010733        6.5944220120
  H        21.0667432709        1.6042911799        6.5708025105
  O        17.7380274313        0.3967525988        4.6220080536
  H        17.6085157159       -0.6541483055        4.5510359851
  H        18.2005035263        0.4319065921        5.4850604770
  O        14.8209898901        5.8610180438        7.5038338645
  H        15.7181527437        5.8009765256        7.0430880682
  H        14.5521327786        6.9053593966        7.6373127184
  O        10.8541199174        1.6027005708        5.5755696879
  H        10.9563450539        0.5422148922        5.6437682444
  H        10.3065301996        1.6127549845        4.7102720188
  O        24.2173562549        4.5149864458        9.1614979972
  H        23.9775029142        4.3745961959        8.2056874507
  H        24.5963408480        5.4387002693        9.2050203109
  O         9.3985227582        4.6660980968        7.1514748098
  H         9.0272647833        4.8759640725        7.9898639736
  H         8.5762485183        4.5514850946        6.6253482316
  O        11.6577008396        8.1094718524        6.8916062671
  H        12.1474654453        8.9811200942        6.6913645271
  H        11.9225406813        7.1229232585        6.3909758627
  O        16.4433287732        5.8895628117        5.8434225018
  H        17.4033020897        5.7708697138        5.4711342873
  H        16.1289091105        6.8911320375        5.6734643206
  O        12.8193797377       -0.8137900119        7.9163756375
  H        12.0991472301       -0.7910854661        8.5611900347
  H        13.6003593503       -0.8138235419        8.5421341172
  O        19.4281743619        2.6527122765        9.0930309240
  H        19.1265090426        1.6838957068        9.0362122653
  H        20.3675369747        2.6930994061        9.4609921204
  O        20.2943771723        8.0850047612        5.4968228009
  H        20.3357249551        8.1181477769        4.4626576908
  H        20.5427262426        9.0474711081        5.6619470302
  O        14.5031517336        7.0244185548        3.0160282024
  H        15.2365200674        7.0101800492        2.3025248753
  H        14.1599136400        7.9722779192        2.8484507383
  O        11.2506670016        1.5825627596        8.8153495468
  H        10.6105821955        1.6027600432        9.5446520493
  H        10.5888770145        1.6105568972        8.0728992580
  O        14.2583437073        2.6094093767       10.9975783226
  H        14.3244699862        1.6514951966       11.2984871493
  H        15.2252126429        2.7563663223       10.9949846314
  O        16.1728410454        3.6437414086        9.1011794028
  H        17.0353048721        3.7514272367        9.5985883361
  H        15.8072828935        4.5665759565        9.2349774963
  O        14.2533505034        5.6699734570       10.8534236036
  H        14.2232315624        4.7098504409       11.1104483567
  H        15.0397387705        5.8866005776       11.3818606359
  O        21.4756429540        4.2482394840        9.8239286087
  H        21.2690244819        4.6078045566        8.9563005457
  H        22.4701289061        4.3862725706        9.9377718945
     166
 i =      243, time =       72.900, E =     -1044.2903596523
  C        27.8970631546        5.6946941620        6.2226463906
  O        27.7400053774        6.9938205946        6.6231539475
  O        28.8455579212        4.9475331155        5.8081089323
  C        26.5061298168        4.8683474618        6.4650339479
  H        26.5960894709        3.9674442847        5.8542656657
  H        26.4515962100        4.6145936489        7.5213191251
  C        25.4232957407        5.8397064656        5.9917508279
  H        24.4692123168        5.7783169595        6.5034409217
  H        25.7889277202        6.9356098507        6.1925533462
  C        25.2680344168        5.7216069219        4.4631711659
  H        26.3512052515        5.7398073973        4.1186458484
  C        25.1456465262        6.9695857748        3.0910308454
  O        24.9720134883        8.1540089118        3.1198812077
  O        25.2985584977        6.0251997764        2.2867748177
  C        24.4353314064        4.5076847271        3.9168822497
  H        24.6788340718        4.4412185583        2.8564178344
  H        24.9379354560        3.6417568327        4.3818164773
  C        22.9537605614        4.5778953316        4.2307333623
  H        22.6056608497        5.6771229592        4.1922798383
  C        22.9523447602        4.3582605511        5.8726784084
  O        21.9984794613        4.7405188676        6.6882666782
  O        23.9666308484        3.6807519952        6.3377083655
  C        21.9587248189        3.7613929832        3.3665561794
  H        22.3740884635        3.5685386759        2.3396512324
  H        21.6513888659        2.7302192490        3.7366842779
  C        20.6290164904        4.6579907620        3.2170042013
  H        20.4524019663        4.8988062867        4.2769457340
  C        20.8692304698        5.8567312804        2.3448174015
  O        21.5687479619        5.7676865886        1.2861354830
  O        20.2333306837        6.9812908975        2.6608285938
  C        19.0725036853        4.6181537037        2.6689150952
  H        18.9938045532        4.5868614785        1.5823752202
  H        18.8332505326        5.6899531269        2.9184814552
  C        18.2247747160        3.4710316058        3.3382612934
  H        18.8867957204        2.6003980029        3.1649232481
  C        18.3551265341        3.6427011564        4.8850832880
  O        18.2394912419        4.7890975312        5.2526369081
  O        18.6605304987        2.6871078468        5.6722059412
  C        16.7772147644        3.0816137982        3.1354166767
  H        16.3368880765        2.6580771733        2.2581207872
  H        16.4817783663        2.6873783079        4.1100581040
  C        16.0029946582        4.5806004670        3.0396979607
  H        16.7725881565        5.3456536879        3.2332788360
  C        15.8856867083        4.7365765813        1.4652832950
  O        16.4412905574        5.8089880570        0.9489491654
  O        15.5373291820        3.7247384020        0.8085773248
  C        14.8721213238        4.6702848548        4.0799329455
  H        15.4573341465        4.5186576024        5.0687015666
  H        14.5159701220        5.7264086852        4.2178249251
  C        14.4506319575        1.6621250772        3.4902733738
  O        14.6306964892        1.5230923029        2.2936227133
  O        14.4447446909        1.5824885070        4.7121428175
  C        13.8200243716        3.7885721217        3.4791256955
  H        13.8466037710        3.8531782209        2.4176496029
  C        12.4132224517        3.5186317106        3.9107326501
  H        12.0638792455        2.6825278892        3.2605775162
  H        12.3473395873        2.9102647180        4.8832842587
  C        11.5422660444        4.6541489960        3.3804419774
  H        11.8174011058        4.6428726018        2.2919614034
  C        12.0439819485        5.8965441922        3.9701143493
  O        12.6851536530        5.8930831091        5.1801267332
  O        11.6833381536        7.0278799463        3.5224476114
  C        10.0422852791        4.6888262603        3.5483944366
  H         9.9014861675        4.5387242846        4.6362546889
  H         9.7599371300        5.7757677378        3.3902178193
  C         9.3688247198        3.6614489068        2.5676219854
  H         9.6889500224        2.6846941185        3.0084065448
  C         9.9283943790        3.6884283302        1.0599661599
  O         9.6227729424        2.7236524714        0.2850863573
  O        10.7464634962        4.6009846017        0.7562251664
  C         7.8111317274        3.6509365270        2.6467889087
  H         7.2644331825        4.2745862841        1.8827645087
  H         7.5960606925        2.5959641536        2.3949490063
  C         7.2192947371        3.9197520782        3.9738475101
  H         7.8069836102        3.4771541942        4.8777558183
  C         7.3374560882        5.4175440382        4.1822538524
  O         6.9692982245        5.9275159562        3.0945492873
  O         7.6747193164        5.8459525435        5.3358331840
  C         5.6767840417        3.6447138492        4.1806143013
  H         5.1368821718        4.0169651910        3.2804476091
  H         5.3293010748        4.2630895635        5.0215342002
  C         5.2456771898        2.0834711509        4.3635308687
  H         6.0189977879        1.5469461534        3.7655606152
  C         5.5116413188        1.6463433247        5.8327480664
  O         5.7880567085        2.6276382642        6.6571761059
  O         5.3785224937        0.4248194649        6.0217746189
  C         3.7929569760        1.6337286497        3.7616071943
  H         3.9536206045        1.5913491121        2.6709049911
  H         3.5303759485        0.5012186654        4.1794148441
  C         2.7359841966        2.7259252760        4.0198914225
  H         3.3037570694        3.6921284464        3.9462212549
  C         1.5333805689        2.8510627164        3.0625352396
  O         1.8474174060        3.2731060317        1.8736782837
  O         0.2796591429        2.7643910870        3.3795639303
  C         2.2274691924        2.6978758021        5.4697592870
  H         2.4131547559        1.6791842826        5.7806383242
  H         2.8599945160        3.4745091961        5.9584602752
  H         1.1360994009        2.8470082197        5.5518568222
 Cu        19.9229889018        4.0102190038        6.9479781551
 Pb        13.3794573119        4.1028872704        6.4171963455
  O        20.7699878262        6.9813251954       10.4273096710
  H        20.6325461504        5.9924393677       10.2694034425
  H        21.0879177068        6.9933605295       11.3666616408
  O        18.3361663355        4.8426406569        9.6251782787
  H        19.2256029092        4.5296682650        9.9781311937
  H        18.1597794672        5.7772751976       10.0062422684
  O        15.0765923880        1.6160110300        7.6656067191
  H        14.9722835548        1.5524984071        8.6736725257
  H        15.0962323862        0.5314783408        7.4883855865
  O        12.2985530550        5.9513911768        8.4328942449
  H        11.9241303282        5.7514797846        9.2834374153
  H        12.1805063553        6.9850132149        8.3334996788
  O        19.2296203494        5.8465300071        7.0144945048
  H        18.7059158751        5.8505573986        7.8244641601
  H        19.5114799253        6.9095232980        6.9270214320
  O        21.1897606752        2.6409285112        6.4497125419
  H        22.1721682089        2.7014865830        6.5887995117
  H        21.0662540300        1.6037218904        6.5714859533
  O        17.7347556734        0.3949300099        4.6209282968
  H        17.5944505809       -0.6485350124        4.5422458613
  H        18.2127025967        0.4323681756        5.4815969491
  O        14.8216877559        5.8617255507        7.5029326172
  H        15.7162175432        5.8053991878        7.0522855476
  H        14.5546255327        6.9042987686        7.6405994934
  O        10.8526405505        1.6035760264        5.5806926159
  H        10.9488488044        0.5449625144        5.6503470129
  H        10.3154003131        1.6144053867        4.7109785133
  O        24.2179331941        4.5174944435        9.1619946888
  H        23.9816192619        4.3775071381        8.2081853108
  H        24.6041644781        5.4358495889        9.2034353362
  O         9.4004417076        4.6637972671        7.1544748193
  H         9.0188256311        4.8650076437        7.9987697958
  H         8.5732925644        4.5480260155        6.6310065124
  O        11.6584800853        8.1084569635        6.8947540844
  H        12.1427277984        8.9790599682        6.6886033811
  H        11.9240220913        7.1226114994        6.3853529508
  O        16.4413126580        5.8893560267        5.8419564453
  H        17.4052062102        5.7679582674        5.4700783555
  H        16.1208966984        6.8885963701        5.6873774112
  O        12.8212560477       -0.8130413418        7.9190113594
  H        12.1068193280       -0.7970422616        8.5639471040
  H        13.6142637848       -0.8192077550        8.5338708579
  O        19.4309550359        2.6536301365        9.0930425330
  H        19.1286464347        1.6786339723        9.0412505628
  H        20.3679855897        2.6873234530        9.4618338018
  O        20.2932144130        8.0843755484        5.4981907238
  H        20.3448084978        8.1225847019        4.4574452948
  H        20.5375805487        9.0457148076        5.6651707124
  O        14.5049537487        7.0241380320        3.0135079120
  H        15.2341031144        7.0129130221        2.2965103071
  H        14.1630877472        7.9794149412        2.8416293306
  O        11.2457888041        1.5877970628        8.8136157928
  H        10.6056884101        1.5975358375        9.5412479533
  H        10.5894848539        1.6157797928        8.0652668621
  O        14.2573839352        2.6090329599       11.0008500140
  H        14.3158916102        1.6599595905       11.3053104502
  H        15.2278535343        2.7603971440       11.0002464752
  O        16.1714349560        3.6439768712        9.1021246873
  H        17.0302604616        3.7425736237        9.5900016811
  H        15.8031793792        4.5585183072        9.2376394054
  O        14.2552034629        5.6728903830       10.8584487219
  H        14.2278892809        4.7178338396       11.1090279842
  H        15.0396811740        5.8825061176       11.3755029710
  O        21.4747663391        4.2530427159        9.8239994845
  H        21.2732734839        4.6164017747        8.9590276607
  H        22.4687017097        4.3792454213        9.9383103179
     166
 i =      244, time =       73.200, E =     -1044.2934962324
  C        27.9005448881        5.6954819233        6.2219909665
  O        27.7383805025        6.9961216001        6.6215664073
  O        28.8480530808        4.9450438907        5.8113121512
  C        26.5072878073        4.8671714255        6.4638468481
  H        26.5866732490        3.9609305792        5.8503406927
  H        26.4498854098        4.6167445313        7.5175475810
  C        25.4229522629        5.8398620365        5.9921753113
  H        24.4737381178        5.7845884029        6.5044878259
  H        25.7928160385        6.9384469848        6.1898551070
  C        25.2662569934        5.7225653862        4.4659125176
  H        26.3455329877        5.7461539584        4.1227234289
  C        25.1448584721        6.9687627418        3.0892092926
  O        24.9755274022        8.1539136386        3.1165612646
  O        25.2985311038        6.0220556839        2.2869894930
  C        24.4347412830        4.5071175343        3.9196864344
  H        24.6803541103        4.4405426338        2.8569799698
  H        24.9325470823        3.6441922870        4.3848412533
  C        22.9530969561        4.5758868449        4.2300322236
  H        22.6100717729        5.6852893032        4.1912465347
  C        22.9555625010        4.3597539212        5.8727777536
  O        22.0005816095        4.7373639866        6.6868554519
  O        23.9707555898        3.6828869314        6.3387849848
  C        21.9570101611        3.7631154006        3.3667168559
  H        22.3747820471        3.5781241577        2.3387676024
  H        21.6478439351        2.7342250430        3.7248260345
  C        20.6294925494        4.6611516721        3.2189435072
  H        20.4490473325        4.9041459272        4.2774166354
  C        20.8680870233        5.8592788074        2.3432372021
  O        21.5727535181        5.7672029714        1.2854989563
  O        20.2329852969        6.9805867839        2.6608882799
  C        19.0730317493        4.6137739297        2.6683353800
  H        18.9894356192        4.5787130864        1.5835239640
  H        18.8273787230        5.7005056795        2.9187723783
  C        18.2253638591        3.4727761257        3.3410479598
  H        18.8956066210        2.6065064525        3.1672244018
  C        18.3520456761        3.6441124441        4.8840264830
  O        18.2400355733        4.7877252798        5.2501367804
  O        18.6622032603        2.6857487037        5.6717132831
  C        16.7759995061        3.0852552853        3.1345046435
  H        16.3384543562        2.6561987597        2.2583048809
  H        16.4714693612        2.6902926766        4.1073104572
  C        16.0060247308        4.5822945118        3.0375115290
  H        16.7758421493        5.3448266322        3.2384564041
  C        15.8861743491        4.7375215493        1.4613512875
  O        16.4407292106        5.8089341884        0.9451255463
  O        15.5393768478        3.7184945239        0.8130016047
  C        14.8714899847        4.6744304333        4.0803962575
  H        15.4546419179        4.5230037520        5.0726738060
  H        14.5109563501        5.7308730736        4.2171826177
  C        14.4520331870        1.6621979849        3.4891913726
  O        14.6334917365        1.5242898452        2.2897700031
  O        14.4451225558        1.5838480951        4.7109840800
  C        13.8197746437        3.7911065927        3.4761818252
  H        13.8498822890        3.8661041631        2.4130937540
  C        12.4111382628        3.5173313133        3.9089148174
  H        12.0609543393        2.6927908619        3.2644150766
  H        12.3576640427        2.9023882284        4.8781672182
  C        11.5410420152        4.6518294142        3.3817340120
  H        11.8177069647        4.6402923950        2.2871788205
  C        12.0437434074        5.9013260760        3.9688821203
  O        12.6892252467        5.8931725931        5.1808809583
  O        11.6862826900        7.0285285820        3.5234603702
  C        10.0392991678        4.6905692397        3.5463343027
  H         9.8987520331        4.5398305211        4.6283323096
  H         9.7558511721        5.7703465653        3.3908324833
  C         9.3660877975        3.6614535412        2.5669457960
  H         9.6845448517        2.6847984221        3.0072889683
  C         9.9298048676        3.6869167551        1.0578309408
  O         9.6217140414        2.7251708801        0.2835031915
  O        10.7492131845        4.5983042877        0.7559920817
  C         7.8096787694        3.6519396184        2.6465834571
  H         7.2711436439        4.2755085421        1.8758107638
  H         7.5906219211        2.6028804952        2.3858185419
  C         7.2176525150        3.9191869831        3.9727426549
  H         7.8112602863        3.4778214537        4.8805183671
  C         7.3367955116        5.4152208843        4.1824326188
  O         6.9696769434        5.9276780691        3.0953373535
  O         7.6727255621        5.8457157954        5.3353911066
  C         5.6765319036        3.6425854346        4.1805781154
  H         5.1429777005        4.0188673203        3.2866353265
  H         5.3308980434        4.2597767491        5.0206139395
  C         5.2461184638        2.0791774727        4.3639227136
  H         6.0133672980        1.5528169543        3.7606811479
  C         5.5116941429        1.6459339445        5.8314434519
  O         5.7854907348        2.6251389410        6.6587857996
  O         5.3829376428        0.4249739157        6.0217714140
  C         3.7928041122        1.6329288312        3.7596010307
  H         3.9521177366        1.5904143760        2.6619260826
  H         3.5196728618        0.5078164995        4.1740712060
  C         2.7353851873        2.7242944632        4.0192878661
  H         3.3020466467        3.6882923632        3.9486620651
  C         1.5310993356        2.8493161275        3.0614746341
  O         1.8447970969        3.2724963572        1.8714989789
  O         0.2797874251        2.7638129654        3.3785154608
  C         2.2283223149        2.6966094277        5.4677879768
  H         2.4018519224        1.6674938279        5.7830554875
  H         2.8624791862        3.4643511032        5.9495213324
  H         1.1329994737        2.8529628186        5.5555709141
 Cu        19.9230808499        4.0090553488        6.9483795074
 Pb        13.3797654381        4.1040313069        6.4179805551
  O        20.7698201356        6.9808906758       10.4262472020
  H        20.6338928338        6.0035778640       10.2761492235
  H        21.0799772410        6.9992681329       11.3669320654
  O        18.3329662598        4.8446461556        9.6315553798
  H        19.2149109055        4.5212526260        9.9978441221
  H        18.1570896462        5.7759549280       10.0177425951
  O        15.0776445848        1.6149587127        7.6668046675
  H        14.9720924712        1.5463158388        8.6776358934
  H        15.0924810053        0.5265029544        7.4806510495
  O        12.2988161419        5.9483052345        8.4331239468
  H        11.9257212416        5.7474159624        9.2877623290
  H        12.1751211606        6.9912343910        8.3327773228
  O        19.2260821767        5.8484214386        7.0159839654
  H        18.6877259108        5.8484725964        7.8173962244
  H        19.5098063659        6.9051649222        6.9212856002
  O        21.1905823068        2.6386133515        6.4467786293
  H        22.1704394878        2.7053706298        6.5834912946
  H        21.0676015842        1.6045203555        6.5731430626
  O        17.7313864783        0.3933300779        4.6202751919
  H        17.5816289809       -0.6430091114        4.5333811386
  H        18.2238869694        0.4334259173        5.4779136960
  O        14.8221157573        5.8622984378        7.5019700152
  H        15.7144097253        5.8067556092        7.0605535081
  H        14.5570610738        6.9045699859        7.6423759378
  O        10.8507068698        1.6039302537        5.5851938947
  H        10.9424880872        0.5469810819        5.6572983550
  H        10.3249187164        1.6159896421        4.7125818210
  O        24.2180630264        4.5199669798        9.1623321284
  H        23.9838840659        4.3809478589        8.2100192454
  H        24.6117353424        5.4316513876        9.2044736671
  O         9.4023827598        4.6612126410        7.1572756515
  H         9.0126803961        4.8527638954        8.0069206178
  H         8.5694165982        4.5474317599        6.6373962911
  O        11.6590044531        8.1074547894        6.8972670271
  H        12.1374193996        8.9756201940        6.6866518269
  H        11.9246908873        7.1229352492        6.3780829852
  O        16.4397676242        5.8885910494        5.8401243740
  H        17.4085471503        5.7670123683        5.4696721919
  H        16.1138308943        6.8870162167        5.7023493060
  O        12.8230665037       -0.8129379708        7.9213018139
  H        12.1116972188       -0.8030279035        8.5687715491
  H        13.6281375672       -0.8232261518        8.5258932018
  O        19.4332641698        2.6540451189        9.0924383103
  H        19.1294465192        1.6736606044        9.0457078014
  H        20.3671227019        2.6840368337        9.4626780390
  O        20.2928224130        8.0837085665        5.4999262253
  H        20.3543978695        8.1263040153        4.4553759641
  H        20.5297944344        9.0404661671        5.6664012396
  O        14.5069773003        7.0238069875        3.0104438226
  H        15.2315734999        7.0160802218        2.2910395143
  H        14.1676885206        7.9896904872        2.8357961262
  O        11.2407355239        1.5927988777        8.8118021081
  H        10.6008449097        1.5941158664        9.5405308740
  H        10.5931329508        1.6193784353        8.0547433744
  O        14.2566795495        2.6085330917       11.0038505277
  H        14.3066425278        1.6676945372       11.3124879447
  H        15.2283227920        2.7677217735       11.0044855110
  O        16.1699682893        3.6435749363        9.1024369638
  H        17.0231453735        3.7355220783        9.5811847851
  H        15.7989581292        4.5513861977        9.2376438673
  O        14.2573214842        5.6762054498       10.8638945766
  H        14.2327412842        4.7261502460       11.1078468043
  H        15.0415462588        5.8756312234       11.3687237223
  O        21.4738325103        4.2577862165        9.8243123728
  H        21.2771617057        4.6279861473        8.9603720093
  H        22.4693729873        4.3729314119        9.9374364501
     166
 i =      245, time =       73.500, E =     -1044.2956043443
  C        27.9037295333        5.6963804006        6.2219664152
  O        27.7370598500        6.9985377345        6.6202818162
  O        28.8508712841        4.9418107446        5.8140086059
  C        26.5093021007        4.8662564212        6.4628118745
  H        26.5782046055        3.9536186376        5.8463574951
  H        26.4468646801        4.6190604719        7.5167387970
  C        25.4236364726        5.8402395770        5.9924745334
  H        24.4771824559        5.7926727128        6.5056863397
  H        25.7973724616        6.9426061890        6.1883424414
  C        25.2644510106        5.7238607797        4.4690308075
  H        26.3384770949        5.7503286149        4.1267068336
  C        25.1443169894        6.9679072178        3.0872780675
  O        24.9791790790        8.1532764261        3.1130757290
  O        25.2990067805        6.0185818709        2.2873857991
  C        24.4345657164        4.5064257621        3.9225184066
  H        24.6810673271        4.4404861091        2.8577268276
  H        24.9265850535        3.6476018644        4.3869350796
  C        22.9526964536        4.5741297301        4.2296196477
  H        22.6173095278        5.6903236955        4.1906613857
  C        22.9585228635        4.3615642123        5.8731870041
  O        22.0022065280        4.7344118666        6.6851440244
  O        23.9744366664        3.6854222905        6.3401568380
  C        21.9552371671        3.7651305734        3.3672289299
  H        22.3760790346        3.5900364960        2.3382511388
  H        21.6463174074        2.7396111284        3.7156103907
  C        20.6294370536        4.6641920130        3.2209089129
  H        20.4476873796        4.9121826748        4.2756326527
  C        20.8685253145        5.8625514767        2.3416905695
  O        21.5770458693        5.7667563328        1.2848497310
  O        20.2331188438        6.9807361617        2.6608726525
  C        19.0736158876        4.6100442873        2.6672950396
  H        18.9860236620        4.5700099296        1.5844019509
  H        18.8207559752        5.7125287670        2.9172733554
  C        18.2258789301        3.4746003725        3.3435986914
  H        18.9043873729        2.6120481681        3.1691310585
  C        18.3492197590        3.6451962059        4.8831207316
  O        18.2405479585        4.7861568341        5.2475543745
  O        18.6643333881        2.6840474512        5.6707399126
  C        16.7750576467        3.0891454927        3.1331001944
  H        16.3399900487        2.6565428766        2.2583285782
  H        16.4560627631        2.6936956930        4.1030759477
  C        16.0094159100        4.5845461460        3.0359463216
  H        16.7793361135        5.3466023213        3.2418200858
  C        15.8870967663        4.7380697083        1.4579185672
  O        16.4399403143        5.8091769521        0.9416183390
  O        15.5409569339        3.7124470433        0.8165919092
  C        14.8706197263        4.6783279765        4.0806948277
  H        15.4555725921        4.5275833537        5.0743675779
  H        14.5057956143        5.7371622222        4.2167946173
  C        14.4527552454        1.6619630005        3.4886128635
  O        14.6361989652        1.5248648967        2.2863058833
  O        14.4459281217        1.5851950683        4.7101035186
  C        13.8190020731        3.7931791656        3.4740380773
  H        13.8526621276        3.8775718768        2.4079750590
  C        12.4092716676        3.5153820412        3.9070119531
  H        12.0554251985        2.7020930751        3.2686797466
  H        12.3662985990        2.8943966646        4.8729780957
  C        11.5405834895        4.6498791223        3.3826296479
  H        11.8173489581        4.6378798455        2.2831172805
  C        12.0429490277        5.9055929189        3.9673701930
  O        12.6931539890        5.8932574505        5.1813784123
  O        11.6889198127        7.0285543383        3.5243560612
  C        10.0371853690        4.6928941200        3.5432049841
  H         9.8965514509        4.5416570501        4.6197491627
  H         9.7532661179        5.7639461687        3.3922483004
  C         9.3631238723        3.6614715815        2.5663668606
  H         9.6788519076        2.6861277588        3.0041630270
  C         9.9308180460        3.6853863172        1.0557806347
  O         9.6204124830        2.7260732711        0.2819561798
  O        10.7517778182        4.5957717188        0.7556953277
  C         7.8082982091        3.6516793767        2.6459137390
  H         7.2784609635        4.2757129577        1.8709857171
  H         7.5823174338        2.6119242263        2.3758566144
  C         7.2159891700        3.9183080756        3.9726178977
  H         7.8165060266        3.4771519152        4.8816913984
  C         7.3367406642        5.4134197010        4.1828088859
  O         6.9700440817        5.9280138960        3.0958307659
  O         7.6708211610        5.8456421959        5.3342686780
  C         5.6764269243        3.6398803772        4.1800721333
  H         5.1490132102        4.0187357576        3.2915361667
  H         5.3321572699        4.2568398449        5.0217903234
  C         5.2469541855        2.0752010794        4.3643998259
  H         6.0071276472        1.5613268453        3.7571581392
  C         5.5117693293        1.6459274198        5.8302623601
  O         5.7834605105        2.6225167468        6.6596826369
  O         5.3868500294        0.4249201831        6.0218851827
  C         3.7924061818        1.6321403788        3.7579019227
  H         3.9499584720        1.5892900237        2.6543324529
  H         3.5080092285        0.5136373027        4.1688422912
  C         2.7346192699        2.7228204730        4.0187027678
  H         3.2980409780        3.6839891405        3.9529786107
  C         1.5287649097        2.8476391207        3.0607480786
  O         1.8418353372        3.2718811211        1.8694581821
  O         0.2797134392        2.7630983576        3.3772224506
  C         2.2290649820        2.6946615396        5.4656137688
  H         2.3919119025        1.6536254490        5.7853312702
  H         2.8629968598        3.4541310367        5.9389135968
  H         1.1278106314        2.8582737497        5.5573769555
 Cu        19.9232573712        4.0083456015        6.9489102283
 Pb        13.3799413102        4.1052632120        6.4187999581
  O        20.7691740382        6.9805595469       10.4252697672
  H        20.6360524470        6.0114447355       10.2816466265
  H        21.0757177919        7.0020494197       11.3670464043
  O        18.3287997886        4.8469362944        9.6377665153
  H        19.2027829156        4.5164543656       10.0183287002
  H        18.1533701899        5.7769806644       10.0262582968
  O        15.0782383371        1.6133676364        7.6677678156
  H        14.9714755729        1.5396133094        8.6792332752
  H        15.0893053333        0.5215258903        7.4709012530
  O        12.2987697141        5.9447873591        8.4331585943
  H        11.9280011182        5.7456855866        9.2960067028
  H        12.1696062312        6.9946864148        8.3323963556
  O        19.2225604213        5.8501286710        7.0175367498
  H        18.6693237519        5.8437353700        7.8083680925
  H        19.5063926697        6.8983912859        6.9116787690
  O        21.1913989173        2.6359680480        6.4438789490
  H        22.1703978288        2.7116144653        6.5754038505
  H        21.0671331861        1.6043321928        6.5754979858
  O        17.7278523197        0.3925363196        4.6195177607
  H        17.5687101701       -0.6369654606        4.5238063463
  H        18.2320243935        0.4322704914        5.4747589140
  O        14.8226900017        5.8625620937        7.5006426589
  H        15.7127096345        5.8098128665        7.0658319190
  H        14.5592166980        6.9051264101        7.6465439122
  O        10.8490354117        1.6047291339        5.5894851401
  H        10.9362590514        0.5464569236        5.6646421319
  H        10.3374439111        1.6182866085        4.7172507323
  O        24.2181417066        4.5222684394        9.1623138461
  H        23.9851385606        4.3844425911        8.2111377435
  H        24.6200279593        5.4289310139        9.2061937463
  O         9.4036019748        4.6585289107        7.1598985985
  H         9.0053240367        4.8409464455        8.0180115639
  H         8.5672493894        4.5483039136        6.6414796625
  O        11.6591698852        8.1065154593        6.8997007101
  H        12.1326072664        8.9714378567        6.6825515237
  H        11.9229399858        7.1234140891        6.3701809906
  O        16.4384902018        5.8884927488        5.8382992807
  H        17.4114419187        5.7670791300        5.4679474197
  H        16.1061922253        6.8854406304        5.7167470523
  O        12.8249243629       -0.8129169266        7.9230550732
  H        12.1180933792       -0.8091447242        8.5759234282
  H        13.6421368486       -0.8285236353        8.5169414738
  O        19.4352871196        2.6543632402        9.0920307116
  H        19.1279135769        1.6715352054        9.0500648336
  H        20.3658991064        2.6772903024        9.4641905757
  O        20.2925538638        8.0840080547        5.5013849186
  H        20.3631157563        8.1256577683        4.4563993192
  H        20.5205383173        9.0374641701        5.6722753727
  O        14.5091970317        7.0230867160        3.0077718175
  H        15.2291200520        7.0202564653        2.2832606609
  H        14.1719638346        8.0007537863        2.8310170124
  O        11.2357522190        1.5970855983        8.8099580266
  H        10.5982027849        1.5909991316        9.5408819730
  H        10.5988695882        1.6241712994        8.0454492398
  O        14.2559423254        2.6077026397       11.0070746712
  H        14.2957478524        1.6745741602       11.3211381031
  H        15.2278783408        2.7744333004       11.0084169836
  O        16.1683096349        3.6436229458        9.1030186942
  H        17.0143314641        3.7262238937        9.5719875281
  H        15.7931679221        4.5440233145        9.2380141683
  O        14.2596662829        5.6799145762       10.8692481957
  H        14.2355714644        4.7340349305       11.1046275338
  H        15.0444462871        5.8702326911       11.3616498266
  O        21.4730948250        4.2632035740        9.8249675901
  H        21.2799496777        4.6410731374        8.9584953730
  H        22.4691006206        4.3666211325        9.9367273307
     166
 i =      246, time =       73.800, E =     -1044.2974708528
  C        27.9074950056        5.6971097340        6.2216596488
  O        27.7360565496        7.0009119234        6.6187425094
  O        28.8546484911        4.9378007373        5.8167132656
  C        26.5116451335        4.8655069426        6.4612983664
  H        26.5721112809        3.9448187086        5.8453007706
  H        26.4429961768        4.6192537483        7.5149728893
  C        25.4244228519        5.8405387719        5.9925121065
  H        24.4812028505        5.8004863168        6.5096552482
  H        25.8021426458        6.9460414406        6.1870597889
  C        25.2634808937        5.7251790777        4.4720157466
  H        26.3326898937        5.7537575151        4.1309531579
  C        25.1436391375        6.9670347581        3.0852475295
  O        24.9822792429        8.1519044536        3.1097566455
  O        25.2994512334        6.0144306637        2.2876548669
  C        24.4352506949        4.5064607248        3.9251108616
  H        24.6814724438        4.4417085925        2.8578979889
  H        24.9201947085        3.6526496345        4.3898192656
  C        22.9523328839        4.5728204224        4.2296628768
  H        22.6272119231        5.6945245309        4.1919466076
  C        22.9607180054        4.3626148761        5.8735041356
  O        22.0036951973        4.7310191092        6.6829819046
  O        23.9776125099        3.6875499090        6.3411796494
  C        21.9530750359        3.7673181933        3.3670592356
  H        22.3762644064        3.6002807992        2.3368177780
  H        21.6470898373        2.7449002720        3.7060930912
  C        20.6295568471        4.6666184250        3.2229680037
  H        20.4463672022        4.9189683329        4.2735842402
  C        20.8677767737        5.8661053939        2.3402189275
  O        21.5818770520        5.7665046148        1.2847895343
  O        20.2332625011        6.9803833954        2.6605207003
  C        19.0740026651        4.6058910559        2.6660898260
  H        18.9842529263        4.5623916678        1.5857477758
  H        18.8190191556        5.7246023150        2.9152097414
  C        18.2256711354        3.4764263351        3.3463776735
  H        18.9133008137        2.6192682992        3.1735731304
  C        18.3471775794        3.6460420921        4.8820663106
  O        18.2415006400        4.7848342570        5.2456066304
  O        18.6667770869        2.6816543708        5.6700877623
  C        16.7736084045        3.0940378324        3.1316196922
  H        16.3424343772        2.6582672198        2.2580589474
  H        16.4409654756        2.6981134002        4.1023030866
  C        16.0121807343        4.5871371150        3.0345059150
  H        16.7822529247        5.3459894166        3.2451292275
  C        15.8884213575        4.7388649455        1.4545408766
  O        16.4392675366        5.8089105866        0.9386174477
  O        15.5424357330        3.7065275079        0.8200463039
  C        14.8701299769        4.6824642609        4.0807180202
  H        15.4562912428        4.5327846364        5.0751194874
  H        14.5038675479        5.7418572998        4.2150356252
  C        14.4541435196        1.6604366579        3.4881392879
  O        14.6386699373        1.5263674985        2.2834521624
  O        14.4463727937        1.5860977874        4.7093069353
  C        13.8184422291        3.7953675174        3.4718861296
  H        13.8573571559        3.8888073397        2.4004543895
  C        12.4073740967        3.5141621040        3.9055639447
  H        12.0476513090        2.7087128945        3.2693515904
  H        12.3729237841        2.8891826176        4.8653898871
  C        11.5400106228        4.6476284527        3.3828454754
  H        11.8147883555        4.6354681244        2.2765303203
  C        12.0408856761        5.9094985518        3.9660523178
  O        12.6961631610        5.8934098768        5.1822357015
  O        11.6916202334        7.0289257007        3.5254265239
  C        10.0348029334        4.6951725882        3.5406210132
  H         9.8958312450        4.5447073273        4.6125123943
  H         9.7507415691        5.7581015742        3.3929143900
  C         9.3605188489        3.6604675446        2.5653985893
  H         9.6741052487        2.6877898742        3.0016911437
  C         9.9319720699        3.6835113919        1.0536042783
  O         9.6188309323        2.7274088624        0.2806752072
  O        10.7550181945        4.5934569685        0.7551274503
  C         7.8073157536        3.6521798701        2.6443688339
  H         7.2850231395        4.2777108857        1.8670275871
  H         7.5740375266        2.6241053107        2.3642574172
  C         7.2134662060        3.9173107758        3.9723945559
  H         7.8207687524        3.4731733793        4.8819140772
  C         7.3364286863        5.4113230161        4.1838276255
  O         6.9702251280        5.9277676181        3.0962515114
  O         7.6694301614        5.8459039345        5.3333245655
  C         5.6763084122        3.6371151715        4.1796551806
  H         5.1543283341        4.0202164743        3.2947326007
  H         5.3304156805        4.2549493203        5.0223641309
  C         5.2478415237        2.0713957596        4.3646827957
  H         6.0012130069        1.5686199391        3.7524236426
  C         5.5120166547        1.6461914819        5.8295934030
  O         5.7817668730        2.6192497566        6.6608731014
  O         5.3913249763        0.4245179743        6.0226754185
  C         3.7912826239        1.6310951676        3.7555297557
  H         3.9472485832        1.5880406703        2.6463773963
  H         3.4987365183        0.5168676592        4.1620909654
  C         2.7340592775        2.7208860317        4.0191571920
  H         3.2945741447        3.6802523636        3.9563667485
  C         1.5266159701        2.8463881283        3.0597602891
  O         1.8390333794        3.2714290337        1.8672761600
  O         0.2800706681        2.7625462557        3.3760846943
  C         2.2305545458        2.6921850161        5.4635844201
  H         2.3831007017        1.6386617928        5.7885160045
  H         2.8627966188        3.4421108231        5.9300504906
  H         1.1233056767        2.8652040147        5.5584484960
 Cu        19.9237736911        4.0078439432        6.9494703809
 Pb        13.3802128196        4.1065975777        6.4195612809
  O        20.7684091161        6.9796938058       10.4241490497
  H        20.6379848196        6.0187996628       10.2875152490
  H        21.0706426013        7.0027835248       11.3683507019
  O        18.3250932534        4.8487397486        9.6441879656
  H        19.1913300834        4.5134104455       10.0366693696
  H        18.1502276293        5.7758579800       10.0346247946
  O        15.0785688038        1.6113107996        7.6690595363
  H        14.9712044214        1.5349066074        8.6797160509
  H        15.0847044996        0.5152000587        7.4605996570
  O        12.2991174937        5.9416353129        8.4331490943
  H        11.9306987088        5.7422163001        9.3042633191
  H        12.1601690388        6.9949276743        8.3305282189
  O        19.2193388431        5.8518639749        7.0195027701
  H        18.6511931344        5.8430159221        7.8001363537
  H        19.5035271406        6.8908024751        6.9037414314
  O        21.1929276527        2.6327222434        6.4414635148
  H        22.1704834858        2.7164138874        6.5660199152
  H        21.0651619395        1.6051332096        6.5779757821
  O        17.7244434693        0.3920377524        4.6187942547
  H        17.5547991303       -0.6341121150        4.5154115594
  H        18.2401217212        0.4293664672        5.4723403194
  O        14.8230734348        5.8628886664        7.4995906444
  H        15.7137103211        5.8129559472        7.0697356023
  H        14.5618224915        6.9048588285        7.6483998440
  O        10.8476170713        1.6056603902        5.5943827113
  H        10.9310512213        0.5443161585        5.6718540345
  H        10.3478972687        1.6196077918        4.7234757430
  O        24.2185944336        4.5247629355        9.1625541989
  H        23.9871631760        4.3896609368        8.2114760831
  H        24.6288276677        5.4260639212        9.2073395376
  O         9.4042615606        4.6555797956        7.1623924522
  H         8.9969806631        4.8274010052        8.0285962906
  H         8.5653715276        4.5479165784        6.6453785701
  O        11.6591912745        8.1053241919        6.9015260722
  H        12.1289783406        8.9722556205        6.6764901483
  H        11.9209523550        7.1254610588        6.3643862434
  O        16.4367331921        5.8885410765        5.8360990968
  H        17.4123115345        5.7706919486        5.4658308062
  H        16.1007901016        6.8862654359        5.7289199497
  O        12.8267383243       -0.8124413473        7.9249274913
  H        12.1211645171       -0.8153874791        8.5814991113
  H        13.6550996226       -0.8336486907        8.5099411463
  O        19.4372392598        2.6546935536        9.0918746922
  H        19.1276498178        1.6663935749        9.0577014597
  H        20.3637283727        2.6728530551        9.4643492300
  O        20.2926470149        8.0843888324        5.5026305437
  H        20.3709517120        8.1238158119        4.4583602411
  H        20.5115267623        9.0330689201        5.6776772091
  O        14.5112202449        7.0231723537        3.0051485007
  H        15.2267243878        7.0235419858        2.2757627194
  H        14.1764219269        8.0127616372        2.8271361765
  O        11.2305883894        1.6021927637        8.8079547008
  H        10.5941282298        1.5876394437        9.5427977189
  H        10.6022661944        1.6289577975        8.0352668416
  O        14.2547459832        2.6072177858       11.0097770957
  H        14.2834603052        1.6788065141       11.3261711780
  H        15.2306446679        2.7789235613       11.0094518611
  O        16.1662450499        3.6438466315        9.1034871774
  H        17.0063598181        3.7197398207        9.5612270214
  H        15.7868630806        4.5382234363        9.2386623143
  O        14.2625806309        5.6839057582       10.8745809381
  H        14.2354842115        4.7375606796       11.0997304260
  H        15.0496886283        5.8654729796       11.3538851626
  O        21.4724142020        4.2683367078        9.8256624988
  H        21.2819401332        4.6528491933        8.9564095860
  H        22.4680317332        4.3602156267        9.9345184050
     166
 i =      247, time =       74.100, E =     -1044.2980974403
  C        27.9109798569        5.6975542807        6.2204387128
  O        27.7349781209        7.0029810871        6.6172840875
  O        28.8575588193        4.9348149324        5.8194305388
  C        26.5146845684        4.8645862469        6.4602592158
  H        26.5643771234        3.9368181054        5.8439954023
  H        26.4369085905        4.6172114491        7.5149732932
  C        25.4248188587        5.8404255189        5.9925119106
  H        24.4873843549        5.8088505651        6.5169541371
  H        25.8046808217        6.9484644153        6.1865236944
  C        25.2627860151        5.7259746088        4.4750556663
  H        26.3279602441        5.7555525917        4.1346200634
  C        25.1423280912        6.9667745630        3.0835325296
  O        24.9857974304        8.1506588586        3.1057923349
  O        25.3002452263        6.0110451523        2.2871649000
  C        24.4356698338        4.5070555275        3.9279905077
  H        24.6799102195        4.4423869119        2.8582425473
  H        24.9131263856        3.6574809942        4.3935714885
  C        22.9523682923        4.5725436558        4.2302814591
  H        22.6374480390        5.6983959232        4.1918211490
  C        22.9631668205        4.3638079129        5.8735532499
  O        22.0054301430        4.7270231141        6.6813721230
  O        23.9807409797        3.6894105287        6.3423139411
  C        21.9503493911        3.7690248443        3.3667183318
  H        22.3765729425        3.6111092503        2.3363998317
  H        21.6475118715        2.7470523400        3.6979425666
  C        20.6307292011        4.6683050619        3.2245376979
  H        20.4463573197        4.9250675947        4.2711351196
  C        20.8666591861        5.8695036671        2.3391634666
  O        21.5860034371        5.7663129565        1.2844195170
  O        20.2334814192        6.9808075369        2.6602434933
  C        19.0744748427        4.6028418186        2.6646626372
  H        18.9810606349        4.5534630804        1.5851333625
  H        18.8161528322        5.7334987635        2.9146200148
  C        18.2252037607        3.4774016311        3.3493936211
  H        18.9213314158        2.6275795531        3.1795130765
  C        18.3457483712        3.6468964602        4.8809181197
  O        18.2415860206        4.7835420713        5.2440217544
  O        18.6693182300        2.6790292908        5.6696684083
  C        16.7725280958        3.0993322552        3.1309508174
  H        16.3433590968        2.6588692082        2.2590169922
  H        16.4265336122        2.7040319977        4.0995908093
  C        16.0153802262        4.5900696949        3.0327532354
  H        16.7867085308        5.3473127816        3.2475783092
  C        15.8894965510        4.7399110742        1.4511423052
  O        16.4390743818        5.8089319088        0.9358024766
  O        15.5442521912        3.7013769980        0.8235152423
  C        14.8695138760        4.6870991797        4.0806915463
  H        15.4549510709        4.5368975044        5.0755173437
  H        14.5039597717        5.7471164853        4.2124153576
  C        14.4552570296        1.6586606797        3.4873448862
  O        14.6409811986        1.5285666061        2.2804444386
  O        14.4465409075        1.5870319525        4.7080356872
  C        13.8168562403        3.7974984253        3.4701027260
  H        13.8647694963        3.8970142124        2.3906830106
  C        12.4057345893        3.5127856270        3.9043347328
  H        12.0425082579        2.7147131681        3.2673521661
  H        12.3793643686        2.8821000977        4.8606853539
  C        11.5394354420        4.6453398670        3.3830150297
  H        11.8108893654        4.6312672844        2.2699119449
  C        12.0386257613        5.9133648958        3.9645648343
  O        12.6990031966        5.8931066533        5.1840439812
  O        11.6939872108        7.0293107076        3.5267148018
  C        10.0322890534        4.6965844014        3.5385054839
  H         9.8956162477        4.5468732133        4.6068079558
  H         9.7475641695        5.7522544822        3.3930411593
  C         9.3580571138        3.6599700777        2.5645015492
  H         9.6685183784        2.6882171151        2.9970560370
  C         9.9330693498        3.6823125590        1.0509398120
  O         9.6173996717        2.7283734006        0.2789467152
  O        10.7583989282        4.5918366127        0.7549734348
  C         7.8062205443        3.6523557542        2.6424846743
  H         7.2911604108        4.2811280431        1.8672833471
  H         7.5639822251        2.6375696492        2.3518381622
  C         7.2109985642        3.9159193027        3.9724367468
  H         7.8217173412        3.4692557609        4.8825520979
  C         7.3364400679        5.4090345127        4.1849318772
  O         6.9700879549        5.9277201011        3.0969621290
  O         7.6681606165        5.8461670000        5.3323422740
  C         5.6757364949        3.6336512781        4.1791406688
  H         5.1609992240        4.0215847028        3.2962157056
  H         5.3318736334        4.2523801262        5.0224669360
  C         5.2481767676        2.0670666968        4.3644182118
  H         5.9930009132        1.5748005340        3.7482464825
  C         5.5120456213        1.6473035513        5.8289442811
  O         5.7803981003        2.6160688512        6.6618004768
  O         5.3964205916        0.4240860576        6.0228608753
  C         3.7896264670        1.6303716528        3.7534815883
  H         3.9428305055        1.5852892482        2.6389715687
  H         3.4904310995        0.5172562307        4.1529366593
  C         2.7332357630        2.7190087520        4.0186114291
  H         3.2903559963        3.6770872448        3.9591268859
  C         1.5247813889        2.8452146976        3.0586330185
  O         1.8360949117        3.2705510686        1.8655199501
  O         0.2805641740        2.7617926333        3.3749303666
  C         2.2325083049        2.6903918766        5.4611828779
  H         2.3748971831        1.6220157644        5.7915811306
  H         2.8628380020        3.4306369279        5.9232581347
  H         1.1177837951        2.8716113103        5.5571953301
 Cu        19.9239963528        4.0069897800        6.9498802756
 Pb        13.3805121072        4.1076826421        6.4201917716
  O        20.7675953306        6.9791805948       10.4229767744
  H        20.6405163364        6.0230427014       10.2930991835
  H        21.0651382783        7.0052767606       11.3709764511
  O        18.3218003149        4.8507922403        9.6504521367
  H        19.1790754703        4.5119771247       10.0551806005
  H        18.1458721694        5.7705744453       10.0436114892
  O        15.0791400390        1.6096943494        7.6703059666
  H        14.9708710309        1.5299163580        8.6810046083
  H        15.0810815210        0.5099376204        7.4540183036
  O        12.3003679713        5.9392712705        8.4335655999
  H        11.9324720172        5.7395978785        9.3110371705
  H        12.1516654219        6.9970160754        8.3292843184
  O        19.2162291458        5.8533477510        7.0214455277
  H        18.6345175591        5.8457570788        7.7924715391
  H        19.5012375502        6.8824558455        6.8950239814
  O        21.1940015969        2.6293819728        6.4392474642
  H        22.1681878321        2.7211734461        6.5558300195
  H        21.0608576619        1.6053907769        6.5773088650
  O        17.7211227743        0.3920907407        4.6182900216
  H        17.5380646030       -0.6333429014        4.5071089557
  H        18.2487226956        0.4253612028        5.4700520129
  O        14.8225561320        5.8635816504        7.4986292725
  H        15.7173133474        5.8133396730        7.0728137865
  H        14.5656982286        6.9067266048        7.6481143904
  O        10.8461509731        1.6063464250        5.5993170105
  H        10.9250236214        0.5394450834        5.6777401900
  H        10.3583402163        1.6217772320        4.7292826966
  O        24.2186760050        4.5269790604        9.1632910186
  H        23.9900495907        4.3949560773        8.2139887020
  H        24.6385193181        5.4206100541        9.2078825122
  O         9.4053217277        4.6526744420        7.1651980265
  H         8.9900413721        4.8151656922        8.0402186066
  H         8.5654165530        4.5489303237        6.6473423728
  O        11.6592513955        8.1041838658        6.9034932667
  H        12.1254205509        8.9724762328        6.6706223934
  H        11.9171611089        7.1278360908        6.3589947617
  O        16.4353192493        5.8887374274        5.8346114363
  H        17.4107024247        5.7721317854        5.4623332936
  H        16.0990102715        6.8866741580        5.7415295146
  O        12.8291124263       -0.8113071116        7.9276133727
  H        12.1278263943       -0.8232826324        8.5872784102
  H        13.6660401290       -0.8372654278        8.5034254291
  O        19.4394186305        2.6557249428        9.0917252042
  H        19.1301265382        1.6626987910        9.0664492989
  H        20.3644712496        2.6695976273        9.4651196901
  O        20.2922178490        8.0848142152        5.5035748987
  H        20.3766990402        8.1205413985        4.4583598475
  H        20.5007537216        9.0276230658        5.6835192693
  O        14.5135782982        7.0237508199        3.0023469067
  H        15.2225001539        7.0238745901        2.2692021600
  H        14.1806457267        8.0252697067        2.8249388977
  O        11.2251724862        1.6072278828        8.8057147029
  H        10.5886046797        1.5869639774        9.5458079573
  H        10.6073870026        1.6333612929        8.0243650268
  O        14.2536256016        2.6071870087       11.0126742117
  H        14.2718101281        1.6816597773       11.3307660163
  H        15.2343375703        2.7826576536       11.0119549981
  O        16.1643222873        3.6438768353        9.1036006325
  H        16.9987364764        3.7136029035        9.5511995513
  H        15.7811138659        4.5323137256        9.2410238727
  O        14.2649294837        5.6874774802       10.8798434883
  H        14.2351982346        4.7407441201       11.0944789754
  H        15.0575544358        5.8625565281       11.3477008332
  O        21.4712281940        4.2736108906        9.8269642887
  H        21.2819445055        4.6655041057        8.9534259978
  H        22.4670680817        4.3560268619        9.9336072462
     166
 i =      248, time =       74.400, E =     -1044.2991847703
  C        27.9141500567        5.6983881893        6.2195876566
  O        27.7337014961        7.0051152347        6.6153737227
  O        28.8605985845        4.9327649375        5.8224818135
  C        26.5184997928        4.8632899869        6.4592230872
  H        26.5579129182        3.9318831202        5.8426933189
  H        26.4327679211        4.6141517354        7.5113251903
  C        25.4254522646        5.8399569363        5.9931080972
  H        24.4916104097        5.8174141872        6.5238155757
  H        25.8046278933        6.9521397093        6.1881397503
  C        25.2626893713        5.7272519532        4.4780453220
  H        26.3214745262        5.7577751174        4.1426409666
  C        25.1415159179        6.9667758395        3.0818636290
  O        24.9894179654        8.1490705288        3.1030848284
  O        25.3008385578        6.0081962490        2.2869133108
  C        24.4366794021        4.5073355188        3.9307836899
  H        24.6757676126        4.4437260472        2.8590196329
  H        24.9037453301        3.6621263294        4.3970878281
  C        22.9520899462        4.5725089765        4.2305248697
  H        22.6461947453        5.6988637106        4.1932658042
  C        22.9653599103        4.3645687434        5.8738811046
  O        22.0080585708        4.7228644699        6.6802095058
  O        23.9838882641        3.6906557854        6.3435813990
  C        21.9483239975        3.7713931811        3.3659998304
  H        22.3750406846        3.6216476839        2.3386057397
  H        21.6464098400        2.7506210421        3.6900047963
  C        20.6322035227        4.6704829501        3.2263555341
  H        20.4490147836        4.9316490170        4.2686367338
  C        20.8664556545        5.8736056536        2.3377633900
  O        21.5897484498        5.7661253598        1.2842697041
  O        20.2338163382        6.9811085802        2.6604868703
  C        19.0742161939        4.6005793785        2.6638214680
  H        18.9809807297        4.5436903036        1.5832948471
  H        18.8095178351        5.7383404113        2.9148822112
  C        18.2246968066        3.4775995443        3.3521635001
  H        18.9284721548        2.6361685026        3.1845285290
  C        18.3448026424        3.6475505357        4.8797332301
  O        18.2415867848        4.7828633437        5.2428032791
  O        18.6713660870        2.6768718528        5.6694568313
  C        16.7711747086        3.1047681138        3.1299648998
  H        16.3485436321        2.6595482453        2.2586166624
  H        16.4121998618        2.7098732906        4.0993294253
  C        16.0183569691        4.5928470315        3.0301041318
  H        16.7888189250        5.3527161846        3.2489238603
  C        15.8907496728        4.7410144394        1.4474581735
  O        16.4390331095        5.8087777605        0.9324092598
  O        15.5460894227        3.6974844773        0.8271559817
  C        14.8683479505        4.6907398930        4.0802992798
  H        15.4511861668        4.5416103397        5.0766684771
  H        14.5028602326        5.7504969591        4.2113449238
  C        14.4561995944        1.6575550473        3.4862452790
  O        14.6436792125        1.5312620652        2.2766672404
  O        14.4466694756        1.5880492932        4.7064524416
  C        13.8150322634        3.7993225766        3.4679913266
  H        13.8712477964        3.9051636142        2.3813460187
  C        12.4034124537        3.5112394060        3.9030281369
  H        12.0363651771        2.7219222791        3.2656563428
  H        12.3836447224        2.8743243166        4.8542643945
  C        11.5398798968        4.6433264921        3.3826670603
  H        11.8086436531        4.6253303581        2.2668415017
  C        12.0362925541        5.9170116169        3.9632102403
  O        12.7019141746        5.8935594626        5.1856569196
  O        11.6965827351        7.0296551878        3.5281398862
  C        10.0296075519        4.6972250769        3.5356380289
  H         9.8919048702        4.5490278910        4.6024399599
  H         9.7444687266        5.7446848093        3.3928318920
  C         9.3550662859        3.6591233641        2.5634673592
  H         9.6645480977        2.6885229431        2.9919985301
  C         9.9333063961        3.6814298992        1.0492041827
  O         9.6161159964        2.7287435870        0.2767063076
  O        10.7619040637        4.5903983572        0.7544746140
  C         7.8054500992        3.6523936078        2.6412604655
  H         7.2995757660        4.2841228761        1.8661259595
  H         7.5541331832        2.6490491915        2.3399505749
  C         7.2088081935        3.9143031192        3.9722984040
  H         7.8235823733        3.4643603519        4.8847131449
  C         7.3355569161        5.4066410158        4.1854302481
  O         6.9700524362        5.9274742032        3.0978769561
  O         7.6666470114        5.8460442017        5.3310768372
  C         5.6758378301        3.6306477263        4.1784724626
  H         5.1671847150        4.0249514715        3.2953304734
  H         5.3332538329        4.2529219259        5.0215128117
  C         5.2492932433        2.0626233658        4.3643698825
  H         5.9848225056        1.5815943060        3.7441850627
  C         5.5121592422        1.6484139905        5.8279537855
  O         5.7787002384        2.6125132231        6.6620087915
  O         5.4017804817        0.4225700515        6.0226746447
  C         3.7881705075        1.6293796548        3.7523771288
  H         3.9372518058        1.5857353731        2.6323208608
  H         3.4834253488        0.5178900157        4.1426430104
  C         2.7325304829        2.7169535508        4.0183310291
  H         3.2860885690        3.6747799788        3.9593414804
  C         1.5224175497        2.8441119248        3.0580099823
  O         1.8329495716        3.2698968932        1.8632141361
  O         0.2814920355        2.7612300034        3.3736487232
  C         2.2339448874        2.6882002829        5.4594587447
  H         2.3668215813        1.6057108257        5.7927106738
  H         2.8628251975        3.4213149561        5.9173423480
  H         1.1131250219        2.8780201865        5.5575414561
 Cu        19.9242494006        4.0060702453        6.9500211394
 Pb        13.3806447655        4.1086544990        6.4208017470
  O        20.7670433055        6.9792273441       10.4218230524
  H        20.6456426861        6.0298791989       10.3003351036
  H        21.0580917245        7.0075473958       11.3719097972
  O        18.3192180189        4.8530650671        9.6569726077
  H        19.1667184146        4.5131925853       10.0752158748
  H        18.1426506370        5.7663666946       10.0539163494
  O        15.0795488651        1.6076468002        7.6714538864
  H        14.9722184889        1.5282691365        8.6822658193
  H        15.0748977292        0.5046086058        7.4456536623
  O        12.3010031885        5.9364586562        8.4341412544
  H        11.9366137973        5.7385847297        9.3165254568
  H        12.1443824737        6.9955438536        8.3249664984
  O        19.2131873159        5.8550410350        7.0227168173
  H        18.6178676962        5.8496679503        7.7866787947
  H        19.4959425226        6.8751045065        6.8843865805
  O        21.1947567755        2.6262058353        6.4364736238
  H        22.1664156634        2.7242484124        6.5471985732
  H        21.0589253575        1.6076604135        6.5769827139
  O        17.7179187349        0.3922630469        4.6171738839
  H        17.5242797294       -0.6370655339        4.4985470705
  H        18.2581672063        0.4218004233        5.4668598762
  O        14.8224766115        5.8644463401        7.4976531203
  H        15.7195792579        5.8120670173        7.0739888844
  H        14.5687386442        6.9072125437        7.6500876411
  O        10.8445927444        1.6068731063        5.6043776802
  H        10.9194308779        0.5330208168        5.6845137238
  H        10.3680223434        1.6214075318        4.7329227594
  O        24.2190883780        4.5297684912        9.1639438143
  H        23.9935400500        4.4008940269        8.2125966719
  H        24.6490591460        5.4139836042        9.2099112223
  O         9.4063396344        4.6492936737        7.1681855265
  H         8.9852162820        4.8058289192        8.0527486306
  H         8.5660170152        4.5522510188        6.6468381314
  O        11.6588297254        8.1034360183        6.9052692887
  H        12.1246212729        8.9749411554        6.6649588093
  H        11.9130660645        7.1310181913        6.3543589008
  O        16.4336992013        5.8889162990        5.8330756570
  H        17.4097619827        5.7745694047        5.4588889516
  H        16.0978100421        6.8871630865        5.7544612380
  O        12.8311635856       -0.8105375529        7.9297436226
  H        12.1338712339       -0.8311003226        8.5964447511
  H        13.6752891846       -0.8387059438        8.4949098964
  O        19.4416413002        2.6566710302        9.0918682856
  H        19.1309748226        1.6573742797        9.0721234220
  H        20.3640901725        2.6685928462        9.4638831439
  O        20.2921694715        8.0860867035        5.5046666058
  H        20.3815981472        8.1149066760        4.4586431157
  H        20.4886110766        9.0267707829        5.6891467586
  O        14.5160070052        7.0248295003        2.9995195989
  H        15.2180982120        7.0238415142        2.2617712247
  H        14.1875182000        8.0381915427        2.8246475724
  O        11.2199014066        1.6118789991        8.8036175716
  H        10.5854719168        1.5877469048        9.5493119612
  H        10.6127717055        1.6369464130        8.0136019552
  O        14.2520305113        2.6071854848       11.0150961484
  H        14.2586219568        1.6825183649       11.3352766004
  H        15.2382014392        2.7851586363       11.0145966708
  O        16.1622608700        3.6432297785        9.1040931014
  H        16.9917590289        3.7060314949        9.5410485678
  H        15.7766457359        4.5267393878        9.2408448508
  O        14.2669868069        5.6906835811       10.8845776481
  H        14.2332614063        4.7433374043       11.0885599790
  H        15.0677605720        5.8607701867       11.3441725711
  O        21.4707593259        4.2788939115        9.8283379154
  H        21.2822026605        4.6766971458        8.9514075499
  H        22.4651241257        4.3547795145        9.9269577654
     166
 i =      249, time =       74.700, E =     -1044.3008854276
  C        27.9171222828        5.6991075321        6.2188300199
  O        27.7324046620        7.0073551533        6.6130878001
  O        28.8635566521        4.9307302695        5.8255402879
  C        26.5217016604        4.8616023516        6.4584326375
  H        26.5513513748        3.9292088172        5.8452581322
  H        26.4279815648        4.6096221564        7.5070654643
  C        25.4262009517        5.8407805259        5.9931553517
  H        24.4947109088        5.8237227683        6.5328585538
  H        25.8063724958        6.9534295694        6.1915383700
  C        25.2624326284        5.7294353013        4.4813125505
  H        26.3137696139        5.7591955874        4.1499575242
  C        25.1401255188        6.9669042393        3.0802505462
  O        24.9925610743        8.1473373337        3.0999703561
  O        25.3011595346        6.0054774823        2.2868006379
  C        24.4371598089        4.5077166873        3.9336072430
  H        24.6701286403        4.4454987151        2.8603944383
  H        24.8949392589        3.6630485278        4.4003372206
  C        22.9515710927        4.5729097428        4.2307454552
  H        22.6534130595        5.6965757218        4.1934102806
  C        22.9673456653        4.3656202085        5.8732602900
  O        22.0108341050        4.7185458408        6.6786767890
  O        23.9869635932        3.6914800884        6.3444944958
  C        21.9466588725        3.7739938159        3.3654912944
  H        22.3721291497        3.6291027369        2.3399073617
  H        21.6446164420        2.7552605043        3.6812683379
  C        20.6326973659        4.6724350624        3.2281980747
  H        20.4507250014        4.9366680026        4.2645246977
  C        20.8665119717        5.8779540653        2.3348101655
  O        21.5938065396        5.7664274453        1.2839749809
  O        20.2342277468        6.9821697871        2.6602205118
  C        19.0731851039        4.5982181357        2.6631588785
  H        18.9831466514        4.5350728356        1.5807446184
  H        18.8038170315        5.7426598709        2.9118059621
  C        18.2242022751        3.4784033317        3.3556834334
  H        18.9350567055        2.6417525018        3.1877738757
  C        18.3435287547        3.6473686215        4.8788337147
  O        18.2415330500        4.7830590769        5.2419051398
  O        18.6739824979        2.6751059481        5.6688193680
  C        16.7704581836        3.1093575662        3.1298150278
  H        16.3544223885        2.6583030376        2.2578060361
  H        16.3981977910        2.7129471294        4.0993543921
  C        16.0208314521        4.5949867513        3.0277652336
  H        16.7905180051        5.3562440463        3.2507903183
  C        15.8918271345        4.7422677362        1.4442717511
  O        16.4390498729        5.8085419705        0.9294561189
  O        15.5481456030        3.6943463347        0.8310688457
  C        14.8671890307        4.6948356087        4.0803374441
  H        15.4472361144        4.5441546877        5.0764177676
  H        14.5030588445        5.7537913113        4.2070903593
  C        14.4566894255        1.6568737419        3.4840307808
  O        14.6465426492        1.5341487545        2.2727720382
  O        14.4470102791        1.5889207739        4.7047546796
  C        13.8126542500        3.8011804421        3.4660261369
  H        13.8749575852        3.9134255504        2.3704174055
  C        12.4012163364        3.5101106817        3.9017991465
  H        12.0294185171        2.7277452428        3.2643754299
  H        12.3899577838        2.8633654766        4.8487132818
  C        11.5402483003        4.6408398888        3.3830057132
  H        11.8068008338        4.6201021729        2.2646795033
  C        12.0340853360        5.9203273207        3.9621375055
  O        12.7052013040        5.8933869475        5.1869745642
  O        11.6993936248        7.0298334343        3.5295502349
  C        10.0266950821        4.6980253540        3.5321360629
  H         9.8847420727        4.5492900897        4.5988576970
  H         9.7450473034        5.7403821985        3.3934299062
  C         9.3522945070        3.6583303307        2.5623273412
  H         9.6611993423        2.6892049438        2.9853093606
  C         9.9342647782        3.6808767520        1.0474182877
  O         9.6145757264        2.7292137537        0.2743084354
  O        10.7653145787        4.5886210381        0.7537167526
  C         7.8046155636        3.6528148174        2.6400780728
  H         7.3087296882        4.2886359509        1.8650760822
  H         7.5452882882        2.6585800882        2.3294446310
  C         7.2073831641        3.9127514340        3.9724268517
  H         7.8248952835        3.4586609394        4.8839029191
  C         7.3339051627        5.4043264710        4.1866271567
  O         6.9699406450        5.9269587042        3.0985590515
  O         7.6652444383        5.8458462247        5.3298414609
  C         5.6759068619        3.6280428629        4.1779767528
  H         5.1729271761        4.0286566599        3.2977562996
  H         5.3352140391        4.2524667159        5.0178869563
  C         5.2498389189        2.0586796482        4.3646712979
  H         5.9779384395        1.5846720964        3.7416835986
  C         5.5122842270        1.6490863433        5.8272423000
  O         5.7764646236        2.6096639299        6.6622254935
  O         5.4064443827        0.4217126062        6.0228162643
  C         3.7871837779        1.6284540032        3.7510114590
  H         3.9326834540        1.5871077134        2.6257944734
  H         3.4754571178        0.5191824044        4.1317889639
  C         2.7310333153        2.7154068134        4.0177067079
  H         3.2815545746        3.6726431353        3.9579931065
  C         1.5196120633        2.8436276576        3.0566645965
  O         1.8297809330        3.2685659737        1.8601749442
  O         0.2822880132        2.7604121300        3.3720070075
  C         2.2354051981        2.6865131411        5.4574056022
  H         2.3625185833        1.5896860724        5.7980459725
  H         2.8626646063        3.4129117087        5.9116516137
  H         1.1134366594        2.8854449890        5.5553395723
 Cu        19.9244419523        4.0053581006        6.9501292145
 Pb        13.3809184376        4.1097278505        6.4214811250
  O        20.7671902148        6.9793297076       10.4207804556
  H        20.6498226348        6.0337280279       10.3092635399
  H        21.0517062979        7.0115310906       11.3739824688
  O        18.3168205519        4.8554214246        9.6638816973
  H        19.1551799197        4.5148165328       10.0960373339
  H        18.1389539386        5.7607631409       10.0652332330
  O        15.0795789202        1.6051340377        7.6727113015
  H        14.9765213298        1.5302071587        8.6816383218
  H        15.0694118543        0.4992231186        7.4368720742
  O        12.3021219207        5.9330663243        8.4346538894
  H        11.9405843454        5.7356044800        9.3196571448
  H        12.1379040536        6.9934895409        8.3218454808
  O        19.2098966314        5.8563035263        7.0240854011
  H        18.6002466830        5.8501085747        7.7784056752
  H        19.4892965260        6.8695360584        6.8746402210
  O        21.1957262587        2.6229020879        6.4337021101
  H        22.1645672703        2.7277787571        6.5415171766
  H        21.0529174204        1.6123790556        6.5762741984
  O        17.7137588736        0.3928052032        4.6157692871
  H        17.5141457318       -0.6444137072        4.4900774589
  H        18.2682705074        0.4179480093        5.4632953553
  O        14.8226239997        5.8654329691        7.4964750633
  H        15.7236511545        5.8129348658        7.0731847321
  H        14.5734721268        6.9090059078        7.6537765663
  O        10.8430598135        1.6069375233        5.6086928571
  H        10.9123010062        0.5272434844        5.6940237747
  H        10.3795504421        1.6202618759        4.7380157783
  O        24.2194283655        4.5322218563        9.1643288580
  H        23.9959780379        4.4055816941        8.2108250062
  H        24.6615643095        5.4084903301        9.2116560364
  O         9.4070143997        4.6455478598        7.1708062254
  H         8.9808228437        4.7951330370        8.0642668302
  H         8.5671442909        4.5578287174        6.6454283206
  O        11.6588562866        8.1029026403        6.9072949369
  H        12.1247101926        8.9791569523        6.6574939667
  H        11.9073413099        7.1330975121        6.3525574722
  O        16.4316005562        5.8894397936        5.8311906019
  H        17.4073861329        5.7779772958        5.4570554844
  H        16.0944587000        6.8904475267        5.7697632862
  O        12.8333178812       -0.8090876638        7.9323705358
  H        12.1374035234       -0.8381879068        8.6064210112
  H        13.6849182304       -0.8389764063        8.4866490453
  O        19.4433728977        2.6581870657        9.0923608627
  H        19.1317846729        1.6561323086        9.0784220594
  H        20.3641110643        2.6691599082        9.4631007095
  O        20.2918971875        8.0872897074        5.5054691396
  H        20.3881242192        8.1067597896        4.4594480875
  H        20.4764970885        9.0258411713        5.6938455850
  O        14.5186607968        7.0260034565        2.9962533709
  H        15.2126733386        7.0234788708        2.2547339128
  H        14.1959122737        8.0510003592        2.8247615996
  O        11.2150232802        1.6160376205        8.8014624836
  H        10.5808823509        1.5877288152        9.5567188156
  H        10.6182798120        1.6407808903        8.0026940111
  O        14.2507134032        2.6071031903       11.0175939134
  H        14.2461026304        1.6823752082       11.3417387758
  H        15.2402798519        2.7858206246       11.0174059343
  O        16.1605233099        3.6429168291        9.1048903279
  H        16.9852379184        3.6970272743        9.5315284360
  H        15.7735069101        4.5226372879        9.2394930058
  O        14.2686774334        5.6935986462       10.8889591832
  H        14.2290709437        4.7455196649       11.0825237408
  H        15.0807054732        5.8585373794       11.3413237298
  O        21.4700052740        4.2841918991        9.8297361270
  H        21.2822077162        4.6850001485        8.9486033826
  H        22.4631836166        4.3527406402        9.9200671082
     166
 i =      250, time =       75.000, E =     -1044.3025044362
  C        27.9208742284        5.6998965037        6.2181857880
  O        27.7322218105        7.0098424778        6.6101927595
  O        28.8660547578        4.9281765652        5.8288530543
  C        26.5252256927        4.8599880883        6.4568806412
  H        26.5442660387        3.9289847109        5.8502298536
  H        26.4226057282        4.6060841200        7.5029656323
  C        25.4264243772        5.8422533213        5.9932690470
  H        24.4963889854        5.8306398817        6.5398317250
  H        25.8083184242        6.9551602927        6.1979878007
  C        25.2620210795        5.7322428588        4.4849206700
  H        26.3090419093        5.7593041225        4.1588312319
  C        25.1396886456        6.9663478348        3.0794657960
  O        24.9954046097        8.1461533324        3.0965757922
  O        25.3014597167        6.0023018107        2.2864207197
  C        24.4377414827        4.5076125687        3.9371112213
  H        24.6671436395        4.4459568484        2.8627707192
  H        24.8865949454        3.6638517218        4.4034341388
  C        22.9517045453        4.5735899407        4.2312726510
  H        22.6596682866        5.6934516632        4.1936079148
  C        22.9689238988        4.3663928079        5.8728135406
  O        22.0134578905        4.7144379257        6.6766990595
  O        23.9901295160        3.6921669747        6.3450254234
  C        21.9453067570        3.7767010951        3.3648418391
  H        22.3709445123        3.6367240494        2.3427627448
  H        21.6444713758        2.7618199951        3.6737498508
  C        20.6330280328        4.6738287176        3.2303650828
  H        20.4496270377        4.9438396551        4.2604626873
  C        20.8663485362        5.8825080209        2.3325951406
  O        21.5979106515        5.7671716817        1.2844986391
  O        20.2339834244        6.9835225401        2.6599638861
  C        19.0724462459        4.5956686265        2.6626666629
  H        18.9846922356        4.5247095215        1.5764267767
  H        18.7966013840        5.7449450861        2.9094457681
  C        18.2238966769        3.4788070136        3.3596121813
  H        18.9417478463        2.6484898521        3.1928367840
  C        18.3414859665        3.6469574770        4.8781973561
  O        18.2412670865        4.7828721459        5.2403461178
  O        18.6757438250        2.6738076970        5.6681822641
  C        16.7700458608        3.1137628706        3.1299714267
  H        16.3621709676        2.6577190037        2.2560781157
  H        16.3834592483        2.7151972924        4.1008076922
  C        16.0226532994        4.5970912925        3.0253899948
  H        16.7928496967        5.3591302887        3.2563192571
  C        15.8924628435        4.7431129266        1.4409861951
  O        16.4389111174        5.8083628952        0.9263502115
  O        15.5502164468        3.6913155684        0.8344449600
  C        14.8658076780        4.6984110675        4.0805895606
  H        15.4413905844        4.5476891796        5.0742321890
  H        14.5047262245        5.7571770170        4.2024688693
  C        14.4569265265        1.6561863600        3.4820107488
  O        14.6497876877        1.5370466371        2.2688467640
  O        14.4472922282        1.5900077543        4.7027540397
  C        13.8103972867        3.8033575685        3.4644167281
  H        13.8774706378        3.9227109902        2.3601052119
  C        12.3990326289        3.5094053588        3.9005216779
  H        12.0228959758        2.7333760346        3.2620040152
  H        12.3925746858        2.8552729863        4.8409724388
  C        11.5403743439        4.6386159821        3.3839156770
  H        11.8038765880        4.6163863494        2.2646995293
  C        12.0320398510        5.9234936120        3.9616055752
  O        12.7082400162        5.8931529505        5.1881988780
  O        11.7024346139        7.0304573072        3.5316520782
  C        10.0239138817        4.6986221008        3.5286722921
  H         9.8804711449        4.5491499042        4.5956366585
  H         9.7462137507        5.7374551203        3.3912821938
  C         9.3493060631        3.6569940607        2.5611783194
  H         9.6572547037        2.6916798036        2.9769879201
  C         9.9352099544        3.6794705534        1.0454123724
  O         9.6131827316        2.7295000479        0.2724227637
  O        10.7684959515        4.5866938962        0.7524360066
  C         7.8043271635        3.6532038865        2.6384686888
  H         7.3192743574        4.2923357718        1.8673621849
  H         7.5354899939        2.6665235856        2.3198661538
  C         7.2063920201        3.9113829274        3.9724346831
  H         7.8263154569        3.4551732191        4.8812638664
  C         7.3324438756        5.4018619553        4.1880002445
  O         6.9700905589        5.9267884193        3.0990056405
  O         7.6636667374        5.8455838076        5.3287060667
  C         5.6761256039        3.6256732608        4.1763262923
  H         5.1778182533        4.0344393772        3.3004863970
  H         5.3367548020        4.2530211530        5.0142193809
  C         5.2503312042        2.0551234872        4.3652050117
  H         5.9721824833        1.5865878720        3.7400496570
  C         5.5127843950        1.6501494460        5.8261741729
  O         5.7745641435        2.6073188454        6.6622311518
  O         5.4106012016        0.4206928402        6.0228807002
  C         3.7863899333        1.6269447243        3.7495059174
  H         3.9279830266        1.5883839935        2.6204965024
  H         3.4696842846        0.5204524840        4.1210305501
  C         2.7300239755        2.7134599137        4.0178185969
  H         3.2760654904        3.6718121257        3.9542650826
  C         1.5172075982        2.8434153019        3.0540349378
  O         1.8261992613        3.2674105537        1.8568919822
  O         0.2830665029        2.7594668526        3.3709108575
  C         2.2367678780        2.6841934396        5.4563077817
  H         2.3608399572        1.5761096397        5.8030609995
  H         2.8600660129        3.4046995390        5.9084283109
  H         1.1165397555        2.8918754356        5.5549808827
 Cu        19.9247248745        4.0045481707        6.9499186870
 Pb        13.3812368645        4.1108314362        6.4222608344
  O        20.7676860411        6.9791867850       10.4199386222
  H        20.6522028011        6.0363028737       10.3156144322
  H        21.0477625736        7.0136695152       11.3782290824
  O        18.3141950262        4.8577324232        9.6711293004
  H        19.1430595579        4.5174461665       10.1165444214
  H        18.1357442994        5.7562513743       10.0746980796
  O        15.0792834279        1.6025517709        7.6739277050
  H        14.9787477731        1.5349960105        8.6796127781
  H        15.0636717992        0.4900294667        7.4278379718
  O        12.3035992229        5.9288382159        8.4352165478
  H        11.9443356952        5.7337479118        9.3241844631
  H        12.1314855373        6.9907080937        8.3200698135
  O        19.2071353400        5.8578764031        7.0254450597
  H        18.5839790700        5.8471862575        7.7736879920
  H        19.4813241058        6.8589004085        6.8638288766
  O        21.1972715840        2.6198912196        6.4317384814
  H        22.1625028851        2.7312140190        6.5374385556
  H        21.0471295861        1.6175190970        6.5747812093
  O        17.7096857298        0.3939702575        4.6144879388
  H        17.5050043297       -0.6524022706        4.4831902501
  H        18.2797956880        0.4164528000        5.4596847374
  O        14.8224549861        5.8661375756        7.4948975219
  H        15.7251429595        5.8142374650        7.0700196350
  H        14.5792503621        6.9110632716        7.6589483279
  O        10.8415023674        1.6065592905        5.6124367607
  H        10.9051454841        0.5184017671        5.7064297685
  H        10.3914218239        1.6221717216        4.7418978601
  O        24.2200466197        4.5343690633        9.1649591811
  H        23.9946472991        4.4114352919        8.2104185394
  H        24.6742290997        5.4047736631        9.2106366822
  O         9.4080293637        4.6417468447        7.1741274019
  H         8.9782725061        4.7823773306        8.0722999918
  H         8.5674464736        4.5602960208        6.6414453791
  O        11.6582763324        8.1021752055        6.9096504249
  H        12.1233726408        8.9863679417        6.6491300808
  H        11.9014540305        7.1326591622        6.3502818460
  O        16.4298817218        5.8893761914        5.8292428885
  H        17.4048549537        5.7807047038        5.4579335562
  H        16.0921028041        6.8932862965        5.7827177861
  O        12.8347667125       -0.8077098784        7.9346598446
  H        12.1404095062       -0.8449110672        8.6171859105
  H        13.6944707394       -0.8381521420        8.4793064263
  O        19.4449069741        2.6594859700        9.0927248155
  H        19.1337624098        1.6596346776        9.0849807427
  H        20.3611290371        2.6684266849        9.4634319540
  O        20.2918381569        8.0891313529        5.5059053334
  H        20.3927969964        8.0966283850        4.4598675525
  H        20.4645095591        9.0255212558        5.6972929612
  O        14.5205889964        7.0280575464        2.9925969635
  H        15.2082139810        7.0243348661        2.2471178107
  H        14.2062442155        8.0619835900        2.8248099198
  O        11.2095399733        1.6200109367        8.7984373618
  H        10.5739836298        1.5853693777        9.5613556160
  H        10.6238650264        1.6438021375        7.9905562213
  O        14.2493300253        2.6073693735       11.0200166389
  H        14.2367493280        1.6819866215       11.3482439109
  H        15.2407252314        2.7870059072       11.0185453286
  O        16.1581658849        3.6424197505        9.1050645982
  H        16.9814758635        3.6863136172        9.5220704646
  H        15.7714945916        4.5183013736        9.2406518425
  O        14.2704383656        5.6966995781       10.8934149777
  H        14.2238579001        4.7480562599       11.0772081793
  H        15.0939517299        5.8556245629       11.3393214314
  O        21.4688851976        4.2895389508        9.8311345672
  H        21.2831140893        4.6918543794        8.9464048000
  H        22.4612093396        4.3504705937        9.9135267182
     166
 i =      251, time =       75.300, E =     -1044.3030227545
  C        27.9243740148        5.7008682354        6.2165100273
  O        27.7312329600        7.0113076228        6.6070014333
  O        28.8685869257        4.9254850832        5.8320513265
  C        26.5287678861        4.8582376750        6.4553396362
  H        26.5369852474        3.9279479608        5.8556432666
  H        26.4175774653        4.5995902894        7.4993423294
  C        25.4269116318        5.8437799476        5.9934348717
  H        24.4975543165        5.8367115088        6.5494450564
  H        25.8106863794        6.9546873005        6.2050396905
  C        25.2613450919        5.7343957676        4.4888294815
  H        26.3034641059        5.7604883913        4.1664088584
  C        25.1388056400        6.9652496000        3.0790660276
  O        24.9983519041        8.1447774359        3.0929628842
  O        25.3013611377        5.9984458943        2.2856781720
  C        24.4384917231        4.5070730471        3.9409154068
  H        24.6650054314        4.4459767358        2.8659353642
  H        24.8782451545        3.6645679964        4.4033551825
  C        22.9519234307        4.5732420091        4.2318557007
  H        22.6660621122        5.6901997068        4.1937438832
  C        22.9702143529        4.3675777726        5.8724966815
  O        22.0161633625        4.7103903565        6.6753231087
  O        23.9925403086        3.6935483464        6.3458529474
  C        21.9433476755        3.7789374927        3.3636144285
  H        22.3711951572        3.6459230908        2.3467058554
  H        21.6431859908        2.7672046052        3.6682445261
  C        20.6340954809        4.6747617858        3.2322793341
  H        20.4466880749        4.9483444969        4.2590000814
  C        20.8659575543        5.8868804772        2.3300701893
  O        21.6014845497        5.7677411676        1.2854599115
  O        20.2340513916        6.9842270156        2.6590868228
  C        19.0714804694        4.5926999369        2.6620679002
  H        18.9892381665        4.5130469783        1.5699309723
  H        18.7883867936        5.7469301156        2.9084735164
  C        18.2245726105        3.4793492497        3.3633911426
  H        18.9471821259        2.6549426346        3.1965426558
  C        18.3393035254        3.6470718402        4.8767026401
  O        18.2413260883        4.7827181103        5.2382711945
  O        18.6772775124        2.6727371769        5.6673692688
  C        16.7688528138        3.1180125001        3.1294609911
  H        16.3713534041        2.6566091087        2.2550973560
  H        16.3690659893        2.7166581125        4.1031779889
  C        16.0245150234        4.5992117260        3.0221980486
  H        16.7956548262        5.3649392084        3.2652727200
  C        15.8927630269        4.7435967379        1.4381130574
  O        16.4384446855        5.8081298539        0.9225782782
  O        15.5527862407        3.6878160883        0.8380714348
  C        14.8651765458        4.7016231464        4.0803876074
  H        15.4350979546        4.5515430807        5.0719601141
  H        14.5062357023        5.7599990453        4.1970041146
  C        14.4574498309        1.6554579346        3.4791171649
  O        14.6521443912        1.5394121631        2.2646555272
  O        14.4481946974        1.5908316603        4.7010171558
  C        13.8089945522        3.8059634459        3.4614668624
  H        13.8795120270        3.9336575179        2.3488300867
  C        12.3966299593        3.5077810078        3.8993998596
  H        12.0166840034        2.7393481610        3.2583898816
  H        12.3929976036        2.8484913935        4.8319892133
  C        11.5407210852        4.6366490220        3.3845276142
  H        11.8022369022        4.6137164467        2.2640499127
  C        12.0299549621        5.9261151259        3.9614583131
  O        12.7104397074        5.8929134830        5.1892934954
  O        11.7050115520        7.0308080539        3.5338157511
  C        10.0210530052        4.6991827234        3.5249975413
  H         9.8773820728        4.5505383891        4.5930205936
  H         9.7484731948        5.7328281702        3.3885121017
  C         9.3463113011        3.6558528505        2.5604056566
  H         9.6509883863        2.6911858711        2.9655037191
  C         9.9364827712        3.6782014910        1.0427806902
  O         9.6123725984        2.7303044414        0.2705194339
  O        10.7718389496        4.5849769887        0.7512278363
  C         7.8031836612        3.6536726964        2.6368887202
  H         7.3300138636        4.2948703479        1.8689791907
  H         7.5278916817        2.6729813982        2.3102404046
  C         7.2060127447        3.9097417947        3.9721193688
  H         7.8264191783        3.4504193167        4.8787079556
  C         7.3304019605        5.3997816619        4.1891050086
  O         6.9701290633        5.9260020748        3.0991709408
  O         7.6616237656        5.8459335343        5.3281208395
  C         5.6768732675        3.6231605388        4.1739896378
  H         5.1827507567        4.0391485070        3.3038223826
  H         5.3365950422        4.2539963478        5.0108283167
  C         5.2510422183        2.0521185460        4.3653589326
  H         5.9659334446        1.5862106359        3.7362408375
  C         5.5141682640        1.6506828233        5.8246265740
  O         5.7718362677        2.6053933435        6.6620570067
  O         5.4139994437        0.4198665581        6.0227728183
  C         3.7853642830        1.6252812102        3.7480263905
  H         3.9238988628        1.5920330260        2.6139798669
  H         3.4622186962        0.5195697520        4.1097977334
  C         2.7286169980        2.7121056443        4.0181184348
  H         3.2700294921        3.6674968748        3.9488507969
  C         1.5149537723        2.8431166456        3.0513042732
  O         1.8233327071        3.2661132290        1.8530610360
  O         0.2841507229        2.7581152807        3.3694482007
  C         2.2373300617        2.6812874916        5.4544359837
  H         2.3604816249        1.5664921826        5.8079564248
  H         2.8595357218        3.3954200313        5.9065737434
  H         1.1181827593        2.8967893492        5.5564574443
 Cu        19.9251703122        4.0034902636        6.9499725990
 Pb        13.3815311585        4.1119571089        6.4231062697
  O        20.7676832265        6.9793505202       10.4194919616
  H        20.6525038895        6.0336765478       10.3193688389
  H        21.0422695543        7.0168950623       11.3825595599
  O        18.3117234806        4.8599452174        9.6781409701
  H        19.1288149096        4.5201444677       10.1377249888
  H        18.1345920391        5.7530550129       10.0842295032
  O        15.0789097253        1.6000675868        7.6745540039
  H        14.9821579341        1.5415513443        8.6770990445
  H        15.0559666974        0.4809384314        7.4180051791
  O        12.3050977623        5.9242080684        8.4362710030
  H        11.9474967367        5.7316987846        9.3291014796
  H        12.1252492756        6.9885994002        8.3148692049
  O        19.2037212876        5.8588540733        7.0270332939
  H        18.5675494252        5.8426085372        7.7697288058
  H        19.4711275141        6.8489707103        6.8532936959
  O        21.1994018355        2.6167934529        6.4298812961
  H        22.1606908563        2.7343923975        6.5324021730
  H        21.0397769962        1.6225724987        6.5715629575
  O        17.7062147934        0.3947724712        4.6128895731
  H        17.4937878110       -0.6585404801        4.4768486758
  H        18.2917438064        0.4152348545        5.4527927455
  O        14.8218049457        5.8667268902        7.4931288897
  H        15.7252986062        5.8168802416        7.0667341515
  H        14.5842302473        6.9125338405        7.6645164329
  O        10.8395550241        1.6062425756        5.6165481294
  H        10.8978064398        0.5110951583        5.7183216465
  H        10.4021431245        1.6221874736        4.7476107893
  O        24.2209174508        4.5362165924        9.1654352500
  H        23.9933171396        4.4157295943        8.2093108083
  H        24.6861534114        5.3999514736        9.2104925870
  O         9.4086168975        4.6380018389        7.1775216703
  H         8.9768133758        4.7682356364        8.0836253154
  H         8.5699096776        4.5635262698        6.6376686815
  O        11.6583745047        8.1016995079        6.9116188778
  H        12.1212168175        8.9942445890        6.6401246702
  H        11.8936143026        7.1321684127        6.3486534387
  O        16.4280882938        5.8894228476        5.8277158788
  H        17.3988038059        5.7826021900        5.4581877770
  H        16.0889029170        6.8965931373        5.7939734731
  O        12.8361597838       -0.8061532011        7.9366742414
  H        12.1433357715       -0.8510536582        8.6293363560
  H        13.7031030366       -0.8360638688        8.4699600545
  O        19.4461502984        2.6604929722        9.0928902506
  H        19.1354115228        1.6638630949        9.0895836953
  H        20.3575495406        2.6686059416        9.4637768462
  O        20.2917190027        8.0913086119        5.5065100305
  H        20.3974752447        8.0831769950        4.4625228429
  H        20.4531244504        9.0300890207        5.6990373187
  O        14.5223454435        7.0304264782        2.9891050714
  H        15.2034679233        7.0257028353        2.2406233132
  H        14.2173300390        8.0716319054        2.8237917743
  O        11.2044539194        1.6230891739        8.7962438242
  H        10.5674221812        1.5830248519        9.5647919791
  H        10.6284564871        1.6465463798        7.9806446133
  O        14.2482972556        2.6077825493       11.0215116479
  H        14.2259091351        1.6821851848       11.3560767264
  H        15.2389207621        2.7893619327       11.0190395191
  O        16.1559495374        3.6416523800        9.1055049056
  H        16.9776056966        3.6759069045        9.5141745979
  H        15.7682228887        4.5136998727        9.2409245669
  O        14.2720355399        5.6997740431       10.8977958037
  H        14.2190534818        4.7460530883       11.0735396998
  H        15.1058346672        5.8535197691       11.3373870845
  O        21.4683813835        4.2952546902        9.8321481826
  H        21.2856992849        4.6974340688        8.9465328755
  H        22.4583390164        4.3476748566        9.9047283286
     166
 i =      252, time =       75.600, E =     -1044.3042232055
  C        27.9278157075        5.7020408910        6.2157050364
  O        27.7305393324        7.0125196829        6.6041290743
  O        28.8708401271        4.9227893186        5.8358993373
  C        26.5329280069        4.8559900233        6.4537138698
  H        26.5302509929        3.9265034466        5.8615072163
  H        26.4136426797        4.5934898480        7.4952649692
  C        25.4274291129        5.8456022791        5.9937971121
  H        24.4985063269        5.8422100550        6.5588918012
  H        25.8127361517        6.9526908218        6.2130835231
  C        25.2610450767        5.7361737474        4.4928346611
  H        26.2995469856        5.7614965805        4.1718564120
  C        25.1385365295        6.9640424705        3.0781202029
  O        25.0018411588        8.1437430734        3.0897402664
  O        25.3009565501        5.9942102443        2.2851288401
  C        24.4394301676        4.5068086811        3.9436415287
  H        24.6630542854        4.4461178603        2.8695641076
  H        24.8664201547        3.6608496899        4.4057418393
  C        22.9521524917        4.5735878261        4.2321612836
  H        22.6727385758        5.6872688821        4.1915395886
  C        22.9711489623        4.3682448073        5.8723841320
  O        22.0187270195        4.7076052212        6.6740204450
  O        23.9949706263        3.6949405945        6.3461360764
  C        21.9414437190        3.7807097332        3.3619639655
  H        22.3719288273        3.6568939021        2.3498690344
  H        21.6416301453        2.7727732330        3.6604777952
  C        20.6348280847        4.6756487413        3.2336314052
  H        20.4456666230        4.9508329859        4.2575668865
  C        20.8655411517        5.8910052614        2.3279828489
  O        21.6047573457        5.7684671068        1.2864957272
  O        20.2338641207        6.9849217936        2.6577176487
  C        19.0704168062        4.5899131960        2.6613080408
  H        18.9943106927        4.5010370933        1.5644612853
  H        18.7816909167        5.7472378345        2.9061503760
  C        18.2251947968        3.4801209475        3.3670878509
  H        18.9523178253        2.6595539676        3.2009282321
  C        18.3370923597        3.6472389132        4.8749580351
  O        18.2415901181        4.7820729882        5.2367812177
  O        18.6789197221        2.6721029532        5.6663226399
  C        16.7671861124        3.1226221890        3.1293294051
  H        16.3773541166        2.6533231205        2.2518397249
  H        16.3567613583        2.7196030489        4.1047524321
  C        16.0264807073        4.6011843751        3.0182948198
  H        16.7949567216        5.3696121477        3.2761011897
  C        15.8932265013        4.7435666934        1.4358556487
  O        16.4377933126        5.8079958850        0.9188508958
  O        15.5554056793        3.6842610867        0.8417947328
  C        14.8647288301        4.7043857468        4.0801527319
  H        15.4299998704        4.5549290693        5.0682868435
  H        14.5105921876        5.7618846435        4.1940606600
  C        14.4578295207        1.6541125552        3.4773815428
  O        14.6544016982        1.5421265189        2.2596836120
  O        14.4491308840        1.5919668571        4.6989141708
  C        13.8075362911        3.8083697888        3.4589918262
  H        13.8782058806        3.9446870446        2.3374122805
  C        12.3945950748        3.5065675056        3.8985820248
  H        12.0103869548        2.7477596025        3.2538151297
  H        12.3931474700        2.8419151415        4.8231318423
  C        11.5408198969        4.6351043797        3.3855093461
  H        11.8000155794        4.6118877183        2.2637113843
  C        12.0283904688        5.9286083425        3.9616196356
  O        12.7130596042        5.8921323650        5.1902974320
  O        11.7069937265        7.0312572974        3.5355810454
  C        10.0180675848        4.6998369769        3.5212740854
  H         9.8717173774        4.5514070814        4.5907728333
  H         9.7492381066        5.7340973184        3.3837050797
  C         9.3430554401        3.6548460112        2.5604906049
  H         9.6423122881        2.6899965675        2.9565616661
  C         9.9376836945        3.6770839398        1.0404091851
  O         9.6111209522        2.7313301141        0.2681555410
  O        10.7758545256        4.5835595190        0.7498707892
  C         7.8013212470        3.6538104794        2.6351052986
  H         7.3419791027        4.2969181469        1.8695962957
  H         7.5197985808        2.6804489127        2.3019586048
  C         7.2059955319        3.9088670909        3.9726058190
  H         7.8262658682        3.4466529108        4.8752039629
  C         7.3286298545        5.3984334235        4.1900605690
  O         6.9706081535        5.9252214237        3.0994289662
  O         7.6599434980        5.8459681361        5.3276852709
  C         5.6773636815        3.6201097634        4.1718943746
  H         5.1857228788        4.0441619650        3.3053150899
  H         5.3379226335        4.2551767247        5.0093578676
  C         5.2518912721        2.0493809566        4.3651180141
  H         5.9607454533        1.5838684975        3.7316319859
  C         5.5151917508        1.6513135245        5.8240355863
  O         5.7697557874        2.6040420343        6.6613182182
  O         5.4172877746        0.4194158868        6.0230585203
  C         3.7846812285        1.6234078285        3.7457200318
  H         3.9201039670        1.5940839539        2.6071248797
  H         3.4549409582        0.5180601455        4.0984834819
  C         2.7274512235        2.7113259047        4.0183514637
  H         3.2650505034        3.6633011995        3.9416051970
  C         1.5126009508        2.8428504455        3.0482553782
  O         1.8206952522        3.2646566649        1.8491896469
  O         0.2849402428        2.7570692358        3.3686114455
  C         2.2376987063        2.6786844452        5.4520199850
  H         2.3590887875        1.5610560578        5.8130312436
  H         2.8595734964        3.3837204139        5.9063259388
  H         1.1222978138        2.9010671300        5.5575106644
 Cu        19.9254531514        4.0023711999        6.9499999122
 Pb        13.3816406349        4.1130984409        6.4238128505
  O        20.7680865349        6.9797367528       10.4188248154
  H        20.6532446772        6.0277121642       10.3234920712
  H        21.0369934909        7.0187198952       11.3848895757
  O        18.3096892132        4.8621169423        9.6851737412
  H        19.1158808361        4.5225911064       10.1583498131
  H        18.1317190466        5.7526293712       10.0942448216
  O        15.0787089943        1.5967750933        7.6755216737
  H        14.9861073111        1.5485761657        8.6753776891
  H        15.0458266700        0.4762776797        7.4085909969
  O        12.3061594546        5.9198231928        8.4377469509
  H        11.9518284932        5.7306604167        9.3304135744
  H        12.1163853633        6.9871996133        8.3093371586
  O        19.2005813264        5.8597439153        7.0287964685
  H        18.5506247132        5.8385958472        7.7651519864
  H        19.4640689613        6.8405205595        6.8424995918
  O        21.2006451900        2.6142227544        6.4270687256
  H        22.1621905754        2.7387549309        6.5277083026
  H        21.0332712848        1.6287176635        6.5675759364
  O        17.7029758578        0.3956530776        4.6106815818
  H        17.4828813928       -0.6643662183        4.4733429366
  H        18.3039436550        0.4128160313        5.4435795331
  O        14.8220150636        5.8669081713        7.4911679002
  H        15.7252894190        5.8183484795        7.0625245050
  H        14.5891809665        6.9130266941        7.6684653698
  O        10.8373553177        1.6057376424        5.6207568178
  H        10.8919321904        0.5026408028        5.7302425503
  H        10.4109087930        1.6195115580        4.7528763282
  O        24.2218880256        4.5376651695        9.1662577851
  H        23.9940543078        4.4198706631        8.2055586022
  H        24.6996699874        5.3963028225        9.2096999058
  O         9.4095896909        4.6343077990        7.1801500873
  H         8.9743226442        4.7515333874        8.0939119726
  H         8.5715762019        4.5676895649        6.6335006162
  O        11.6581867492        8.1011980336        6.9135234328
  H        12.1179836582        9.0015282117        6.6304041326
  H        11.8847726133        7.1314470429        6.3482835571
  O        16.4261368485        5.8891259370        5.8259417240
  H        17.3941137403        5.7858652994        5.4580840507
  H        16.0854862610        6.9007176864        5.8051602792
  O        12.8376174280       -0.8045473971        7.9388149161
  H        12.1474771901       -0.8552454877        8.6382542917
  H        13.7092076446       -0.8338652166        8.4598345726
  O        19.4479245729        2.6616167566        9.0929990270
  H        19.1379643799        1.6691175414        9.0943637126
  H        20.3541760486        2.6701894953        9.4641537119
  O        20.2912177637        8.0933980618        5.5072216344
  H        20.3994334903        8.0713307977        4.4679408756
  H        20.4423848057        9.0362412482        5.6995817417
  O        14.5240283115        7.0328122823        2.9857808908
  H        15.1988942642        7.0267908039        2.2348276542
  H        14.2278241811        8.0787131411        2.8213807186
  O        11.1995221483        1.6262113565        8.7939409690
  H        10.5603573374        1.5809122199        9.5669419067
  H        10.6365894130        1.6523155699        7.9725316429
  O        14.2479167585        2.6080657791       11.0228057444
  H        14.2129567152        1.6812792170       11.3645071464
  H        15.2327677098        2.7922539385       11.0227303111
  O        16.1532327839        3.6408614040        9.1057207452
  H        16.9765120147        3.6676631219        9.5067808748
  H        15.7678880869        4.5095350192        9.2419133286
  O        14.2739760254        5.7027673920       10.9023161743
  H        14.2131235912        4.7434419128       11.0698623278
  H        15.1181127420        5.8515201601       11.3335730701
  O        21.4674922535        4.3003923991        9.8336554783
  H        21.2887691601        4.7040291512        8.9467851760
  H        22.4550397219        4.3437197794        9.8952970683
     166
 i =      253, time =       75.900, E =     -1044.3081101103
  C        27.9307556842        5.7031583159        6.2148176761
  O        27.7305235025        7.0127670449        6.6012482271
  O        28.8726662357        4.9198318988        5.8398713293
  C        26.5362371225        4.8543171394        6.4520784918
  H        26.5215857038        3.9235176143        5.8647740561
  H        26.4101009389        4.5897052247        7.4924511896
  C        25.4276499555        5.8478311032        5.9941580973
  H        24.4975922999        5.8500072993        6.5657782212
  H        25.8113701139        6.9505455919        6.2213810864
  C        25.2607327234        5.7370234714        4.4964617857
  H        26.2954908167        5.7634066387        4.1778426361
  C        25.1378362368        6.9633457477        3.0775877983
  O        25.0052219696        8.1429201727        3.0867016945
  O        25.3002440986        5.9900070827        2.2844033178
  C        24.4408092302        4.5064089366        3.9463966485
  H        24.6614594159        4.4456523963        2.8736407648
  H        24.8580697138        3.6569427366        4.4084981298
  C        22.9521532367        4.5743719261        4.2329363935
  H        22.6801202057        5.6843313316        4.1874207097
  C        22.9724729526        4.3685318248        5.8724614861
  O        22.0218112006        4.7042735227        6.6724044039
  O        23.9971501971        3.6968509095        6.3460848919
  C        21.9391718885        3.7828520029        3.3609507170
  H        22.3718551720        3.6664361396        2.3527318129
  H        21.6404050435        2.7747836014        3.6519912226
  C        20.6353175381        4.6766373031        3.2347214360
  H        20.4464337352        4.9538193530        4.2579192103
  C        20.8650888111        5.8946026501        2.3255654547
  O        21.6084675778        5.7689058103        1.2874238501
  O        20.2342264537        6.9852789399        2.6561124724
  C        19.0701729222        4.5872511719        2.6600949162
  H        18.9983947998        4.4908505654        1.5567517243
  H        18.7760589177        5.7453286510        2.9013316131
  C        18.2255719351        3.4809720845        3.3704703192
  H        18.9582186707        2.6634690218        3.2047419374
  C        18.3352416999        3.6468112942        4.8731851312
  O        18.2421377668        4.7809540049        5.2357686748
  O        18.6803756930        2.6710511870        5.6655062903
  C        16.7657294436        3.1275413852        3.1284762519
  H        16.3844956333        2.6518603825        2.2468836515
  H        16.3452543345        2.7206106014        4.1067659810
  C        16.0285108610        4.6035320278        3.0147170567
  H        16.7899141276        5.3728820434        3.2820690574
  C        15.8943805623        4.7431833800        1.4343696276
  O        16.4371054684        5.8080314260        0.9153287966
  O        15.5582008388        3.6805015681        0.8450332065
  C        14.8649857341        4.7069911387        4.0803738002
  H        15.4222004297        4.5584196667        5.0633235834
  H        14.5152284921        5.7647031608        4.1905672569
  C        14.4584328334        1.6529039613        3.4755830876
  O        14.6568632710        1.5446458154        2.2553159852
  O        14.4497509796        1.5934109493        4.6969738407
  C        13.8057825679        3.8100537899        3.4563026482
  H        13.8764896488        3.9540428870        2.3297817370
  C        12.3928080692        3.5052998381        3.8975980755
  H        12.0029112600        2.7545788160        3.2471101453
  H        12.3938311052        2.8357526903        4.8149629402
  C        11.5403236982        4.6339375192        3.3861839081
  H        11.7999248524        4.6076011199        2.2631717074
  C        12.0263513658        5.9310242265        3.9617270927
  O        12.7146810766        5.8913827815        5.1909987566
  O        11.7080460673        7.0321957179        3.5375772599
  C        10.0153173028        4.7002420934        3.5179311923
  H         9.8643875888        4.5529631942        4.5893256217
  H         9.7503492041        5.7345950714        3.3783297734
  C         9.3399325034        3.6536963295        2.5600267721
  H         9.6347350334        2.6890971411        2.9485036138
  C         9.9386632082        3.6759721283        1.0380758277
  O         9.6090952308        2.7318957433        0.2657520918
  O        10.7798781562        4.5823209092        0.7486412583
  C         7.7987477354        3.6546990779        2.6327858318
  H         7.3544616879        4.2999376557        1.8700859823
  H         7.5106937427        2.6839900014        2.2910706372
  C         7.2055910655        3.9078432305        3.9734884730
  H         7.8231287385        3.4430490717        4.8693263139
  C         7.3270299441        5.3970628205        4.1917052729
  O         6.9709219150        5.9239398764        3.0996061707
  O         7.6582226489        5.8459434183        5.3273748055
  C         5.6771177585        3.6173745831        4.1699970245
  H         5.1887490702        4.0472748531        3.3072533591
  H         5.3385470505        4.2563777020        5.0068520521
  C         5.2525624098        2.0470823620        4.3651063654
  H         5.9576308180        1.5801184685        3.7256427491
  C         5.5166966859        1.6509349717        5.8236005474
  O         5.7680048386        2.6017405035        6.6604840427
  O         5.4206546906        0.4188392988        6.0229872694
  C         3.7841008459        1.6225738660        3.7439512288
  H         3.9147532619        1.5963881723        2.6009367993
  H         3.4485467886        0.5152759883        4.0881459892
  C         2.7262406182        2.7100069541        4.0185365380
  H         3.2599349668        3.6576639443        3.9362986175
  C         1.5095931089        2.8428115792        3.0449526969
  O         1.8185173912        3.2627728160        1.8452082414
  O         0.2858085439        2.7556528982        3.3676547650
  C         2.2382799408        2.6753659573        5.4494837475
  H         2.3583220037        1.5568746781        5.8175812564
  H         2.8592732650        3.3700862529        5.9092534903
  H         1.1280691680        2.9039794112        5.5574192893
 Cu        19.9258706807        4.0014211371        6.9501861218
 Pb        13.3818861409        4.1141166574        6.4245420715
  O        20.7679915603        6.9801994629       10.4177992396
  H        20.6567003821        6.0217851758       10.3275938814
  H        21.0311714419        7.0218542915       11.3842097658
  O        18.3078699144        4.8642876022        9.6921824961
  H        19.1048640321        4.5255546700       10.1758378401
  H        18.1285816272        5.7513519716       10.1065781770
  O        15.0785818855        1.5938274638        7.6764627185
  H        14.9875535520        1.5588888602        8.6701127700
  H        15.0351894492        0.4748075083        7.3992626583
  O        12.3066834660        5.9163121216        8.4395218219
  H        11.9570350856        5.7297250314        9.3310245863
  H        12.1095036674        6.9833428071        8.3016985546
  O        19.1975976638        5.8598217678        7.0304105735
  H        18.5318815616        5.8334158437        7.7605493552
  H        19.4600616847        6.8363006468        6.8302717494
  O        21.2018307324        2.6120789949        6.4237642568
  H        22.1646028073        2.7421277967        6.5248376016
  H        21.0291920052        1.6370165795        6.5652994071
  O        17.7002764649        0.3963613519        4.6089261124
  H        17.4726912925       -0.6698717850        4.4705339686
  H        18.3120518514        0.4107744870        5.4321427349
  O        14.8221403494        5.8674681284        7.4896806478
  H        15.7274384718        5.8218549762        7.0594713838
  H        14.5943743931        6.9151504678        7.6714458183
  O        10.8349918854        1.6047865391        5.6250223614
  H        10.8860816787        0.4971442530        5.7391919694
  H        10.4198904117        1.6169100786        4.7566410938
  O        24.2227811037        4.5390415223        9.1667415974
  H        23.9979409518        4.4250093989        8.2008768422
  H        24.7118719082        5.3905913623        9.2095222934
  O         9.4102811242        4.6296516046        7.1827175541
  H         8.9728389888        4.7327772840        8.1007864905
  H         8.5736326415        4.5722082177        6.6284992010
  O        11.6583947226        8.1005981103        6.9158249627
  H        12.1141266775        9.0099295855        6.6219072848
  H        11.8771393072        7.1302857426        6.3488538118
  O        16.4240635539        5.8883196383        5.8240009047
  H        17.3888929100        5.7884272996        5.4583553165
  H        16.0827249365        6.9058709068        5.8161550217
  O        12.8394669013       -0.8028942128        7.9410444410
  H        12.1529707449       -0.8564106191        8.6458459123
  H        13.7127429907       -0.8325780423        8.4471887994
  O        19.4502748496        2.6627800104        9.0923800720
  H        19.1422660603        1.6720375631        9.0993492843
  H        20.3509646645        2.6715457427        9.4638632235
  O        20.2909431696        8.0950922967        5.5079177125
  H        20.4027706809        8.0618089914        4.4748900046
  H        20.4339144215        9.0419861262        5.7018350140
  O        14.5253664239        7.0353947681        2.9824042731
  H        15.1960301495        7.0280731715        2.2297633118
  H        14.2360140263        8.0827419170        2.8190261367
  O        11.1948965562        1.6290550187        8.7920395833
  H        10.5533030990        1.5816270804        9.5666521115
  H        10.6433390624        1.6578987172        7.9641699399
  O        14.2474946011        2.6089586429       11.0250130629
  H        14.2009972045        1.6799684607       11.3736697268
  H        15.2256625210        2.7938123824       11.0285105036
  O        16.1499685492        3.6395891375        9.1061624644
  H        16.9807077753        3.6613681913        9.5009038186
  H        15.7696458720        4.5081567808        9.2427952643
  O        14.2764741127        5.7061356049       10.9064500226
  H        14.2041617921        4.7382342801       11.0674831808
  H        15.1328745746        5.8491197564       11.3302571319
  O        21.4669128202        4.3055341704        9.8351214749
  H        21.2941366351        4.7093779364        8.9479519135
  H        22.4516981429        4.3405407083        9.8836324242
     166
 i =      254, time =       76.200, E =     -1044.3117525121
  C        27.9334448887        5.7043201446        6.2141511514
  O        27.7301392197        7.0131595515        6.5986472632
  O        28.8747632727        4.9166131145        5.8440162294
  C        26.5395630629        4.8527400039        6.4498963844
  H        26.5133927636        3.9190311719        5.8665057814
  H        26.4050639446        4.5870767574        7.4904467068
  C        25.4274524066        5.8496503282        5.9941880408
  H        24.4957771816        5.8584179898        6.5711848822
  H        25.8093238689        6.9488243829        6.2297277392
  C        25.2606908267        5.7377420761        4.4996309260
  H        26.2902141118        5.7645970568        4.1858231318
  C        25.1370581276        6.9617771856        3.0763827784
  O        25.0081115003        8.1420431290        3.0835258539
  O        25.2998834096        5.9854129253        2.2842804180
  C        24.4419027717        4.5067024768        3.9484170344
  H        24.6590761520        4.4459489368        2.8795820135
  H        24.8501348085        3.6521331378        4.4107898682
  C        22.9519355276        4.5757723028        4.2329434279
  H        22.6860725916        5.6799652864        4.1843753084
  C        22.9743882921        4.3681451632        5.8728149901
  O        22.0247473425        4.7013288340        6.6706682119
  O        23.9995381193        3.6981230214        6.3465794253
  C        21.9365857495        3.7852872987        3.3589215554
  H        22.3698224826        3.6776664850        2.3552150356
  H        21.6375843172        2.7757739961        3.6413895143
  C        20.6359387667        4.6767592261        3.2360442106
  H        20.4485978960        4.9560968947        4.2596810559
  C        20.8649386812        5.8984320575        2.3236054544
  O        21.6125337787        5.7693407493        1.2884643642
  O        20.2345647096        6.9856463584        2.6538993112
  C        19.0694466273        4.5848493228        2.6592006353
  H        19.0031827903        4.4834400296        1.5523007420
  H        18.7748582644        5.7426827356        2.8970808178
  C        18.2254752671        3.4815294214        3.3730454074
  H        18.9599859355        2.6681439180        3.2068973717
  C        18.3338173277        3.6467841793        4.8713683137
  O        18.2427545213        4.7805258330        5.2348229938
  O        18.6821837222        2.6697283565        5.6647836622
  C        16.7639145724        3.1321191056        3.1265940317
  H        16.3907715963        2.6514812831        2.2413525976
  H        16.3331364569        2.7235658033        4.1090477100
  C        16.0303636666        4.6061221875        3.0112829915
  H        16.7866608755        5.3747487745        3.2871392168
  C        15.8964799608        4.7427101666        1.4325448879
  O        16.4362305618        5.8079554874        0.9115648019
  O        15.5613105735        3.6765356066        0.8482765737
  C        14.8658298396        4.7089314026        4.0801334183
  H        15.4148213281        4.5592643860        5.0572124356
  H        14.5214968259        5.7673795760        4.1895975312
  C        14.4587922527        1.6509563839        3.4732479065
  O        14.6585067353        1.5475537357        2.2507209609
  O        14.4504632600        1.5945652924        4.6948248054
  C        13.8040219065        3.8114598526        3.4537980229
  H        13.8735251324        3.9643984493        2.3232795706
  C        12.3908371674        3.5037704226        3.8970721713
  H        11.9945340077        2.7594527535        3.2396277887
  H        12.3936435703        2.8296818219        4.8076530551
  C        11.5395488468        4.6328764375        3.3876098404
  H        11.7992349150        4.6036357970        2.2647178332
  C        12.0242898302        5.9324857668        3.9621018176
  O        12.7160204376        5.8908831687        5.1922448002
  O        11.7090687195        7.0325796418        3.5388574392
  C        10.0124112413        4.7006551546        3.5145412751
  H         9.8571563645        4.5553138375        4.5873902441
  H         9.7507887674        5.7339806938        3.3735632345
  C         9.3372446055        3.6531067836        2.5591411453
  H         9.6273973603        2.6864137212        2.9418432544
  C         9.9391378992        3.6748313135        1.0348334277
  O         9.6063809433        2.7320628968        0.2632057925
  O        10.7834921109        4.5806443984        0.7474065973
  C         7.7966168673        3.6553540692        2.6307532525
  H         7.3684214807        4.3041638206        1.8708656122
  H         7.5019510293        2.6882654601        2.2777558083
  C         7.2046533852        3.9063765386        3.9750301311
  H         7.8192424584        3.4393872143        4.8638961485
  C         7.3260425351        5.3956161220        4.1927102340
  O         6.9708333416        5.9227614021        3.0997773625
  O         7.6565951855        5.8454505577        5.3276615535
  C         5.6774372578        3.6145492611        4.1679979550
  H         5.1901061494        4.0488222573        3.3078327587
  H         5.3393897877        4.2569222759        5.0032105132
  C         5.2539745949        2.0446188212        4.3650698538
  H         5.9530579433        1.5780672176        3.7207227040
  C         5.5177813509        1.6503866708        5.8236616914
  O         5.7659804010        2.5990766924        6.6600036356
  O         5.4244958525        0.4186096314        6.0232135515
  C         3.7834292289        1.6215323142        3.7425020866
  H         3.9096615492        1.5976613408        2.5962562802
  H         3.4439903651        0.5134061829        4.0805161224
  C         2.7251208045        2.7085318881        4.0182611157
  H         3.2542765724        3.6522685269        3.9294896416
  C         1.5066833900        2.8424350729        3.0416545627
  O         1.8164499522        3.2615750432        1.8412505439
  O         0.2870823359        2.7540118458        3.3668331893
  C         2.2388067972        2.6718490905        5.4470679671
  H         2.3581355790        1.5541520541        5.8211564550
  H         2.8606919881        3.3599636616        5.9168244160
  H         1.1362950610        2.9088137201        5.5553219155
 Cu        19.9264314883        4.0007350674        6.9505731750
 Pb        13.3820654477        4.1151830472        6.4253250339
  O        20.7689954458        6.9806802016       10.4170250666
  H        20.6601844161        6.0121139222       10.3279815542
  H        21.0268149513        7.0257779510       11.3832664996
  O        18.3062576909        4.8663198776        9.6988789707
  H        19.0963064881        4.5287966060       10.1932711698
  H        18.1268764369        5.7488431680       10.1181258644
  O        15.0790060220        1.5907257320        7.6783243248
  H        14.9908047952        1.5699972020        8.6646277979
  H        15.0249529738        0.4753855217        7.3914879180
  O        12.3072757134        5.9131347372        8.4407284514
  H        11.9618225568        5.7284326757        9.3317541105
  H        12.1048997568        6.9770318144        8.2925463419
  O        19.1940002646        5.8599885043        7.0319560801
  H        18.5159301214        5.8291950938        7.7554735101
  H        19.4569008588        6.8330294594        6.8208049066
  O        21.2027626100        2.6101492063        6.4204865449
  H        22.1675041888        2.7437875039        6.5188581013
  H        21.0246987077        1.6455273196        6.5620173980
  O        17.6974884947        0.3970095856        4.6075163697
  H        17.4650209730       -0.6770871980        4.4689960723
  H        18.3182985274        0.4085815763        5.4218099086
  O        14.8217681087        5.8675932311        7.4887900992
  H        15.7292043675        5.8242817390        7.0567155919
  H        14.5964080547        6.9174041559        7.6737098329
  O        10.8333464964        1.6039033670        5.6288216447
  H        10.8825533707        0.4935804958        5.7472143418
  H        10.4288517385        1.6155815211        4.7581517451
  O        24.2237226111        4.5408828107        9.1670496919
  H        24.0029106303        4.4330213202        8.1967355390
  H        24.7241822195        5.3840072177        9.2078127677
  O         9.4108403722        4.6258814930        7.1850566711
  H         8.9729873297        4.7165368966        8.1061914299
  H         8.5733207307        4.5743922435        6.6243726759
  O        11.6586762518        8.0997114761        6.9184457592
  H        12.1120962109        9.0158830793        6.6126549034
  H        11.8683830330        7.1287772252        6.3508535188
  O        16.4220937070        5.8871237790        5.8219481742
  H        17.3850782369        5.7923113561        5.4574134788
  H        16.0803565720        6.9117890651        5.8264410859
  O        12.8402474370       -0.8014363144        7.9436119239
  H        12.1586582229       -0.8567098080        8.6551791065
  H        13.7170738817       -0.8304054074        8.4370862257
  O        19.4524188757        2.6641471132        9.0919921991
  H        19.1447852556        1.6735579956        9.1061581781
  H        20.3444803646        2.6754486369        9.4636319704
  O        20.2902038519        8.0974391360        5.5086174246
  H        20.4085677177        8.0548395695        4.4827792810
  H        20.4266703340        9.0472000307        5.7040270855
  O        14.5270371740        7.0386894611        2.9794121900
  H        15.1941931140        7.0302282635        2.2274643258
  H        14.2439954459        8.0852033946        2.8181526283
  O        11.1898227269        1.6323221916        8.7903905836
  H        10.5492737526        1.5798762922        9.5680347405
  H        10.6492455011        1.6638976359        7.9548760276
  O        14.2476090963        2.6101732805       11.0271761145
  H        14.1890018353        1.6750736434       11.3803379121
  H        15.2149303860        2.7932413460       11.0364189642
  O        16.1469826608        3.6383377812        9.1061503427
  H        16.9899261125        3.6578308145        9.4970610484
  H        15.7703848344        4.5054695817        9.2426990241
  O        14.2787019801        5.7095636887       10.9109315704
  H        14.1970085926        4.7316721305       11.0645629972
  H        15.1451175643        5.8459805691       11.3275088285
  O        21.4666732416        4.3104953139        9.8365759205
  H        21.3013747867        4.7132869115        8.9488619427
  H        22.4495646306        4.3394544012        9.8737749728
     166
 i =      255, time =       76.500, E =     -1044.3170081477
  C        27.9366967198        5.7053494461        6.2130411935
  O        27.7295779577        7.0138192229        6.5960330343
  O        28.8762393409        4.9138968373        5.8479388618
  C        26.5423596922        4.8511386202        6.4473093314
  H        26.5055361662        3.9127035644        5.8668328079
  H        26.3987375511        4.5866448023        7.4890524922
  C        25.4280578214        5.8519421524        5.9941592179
  H        24.4947275616        5.8635126311        6.5758944247
  H        25.8093086170        6.9459804171        6.2367810721
  C        25.2609053762        5.7385493505        4.5020672562
  H        26.2855564754        5.7655095678        4.1935132761
  C        25.1366081306        6.9602638975        3.0756892141
  O        25.0107802612        8.1410531857        3.0805475936
  O        25.2992181704        5.9805565562        2.2839252280
  C        24.4424574821        4.5070931747        3.9507760884
  H        24.6556529128        4.4470797881        2.8853642852
  H        24.8442409892        3.6462386425        4.4146871797
  C        22.9520211949        4.5767299442        4.2332846743
  H        22.6934269700        5.6735953692        4.1834654188
  C        22.9765240618        4.3683983741        5.8725042311
  O        22.0278569985        4.6987216024        6.6684330347
  O        24.0015002238        3.6998562259        6.3469378070
  C        21.9343904905        3.7874341605        3.3571860441
  H        22.3699677616        3.6897821265        2.3552549603
  H        21.6355342731        2.7714274505        3.6327712628
  C        20.6366793306        4.6773922066        3.2378881346
  H        20.4481539245        4.9599479202        4.2591300670
  C        20.8643823402        5.9014510232        2.3213868530
  O        21.6168105445        5.7702906396        1.2897297364
  O        20.2347807583        6.9865057311        2.6515599865
  C        19.0685619935        4.5821962647        2.6589059312
  H        19.0088205773        4.4780358664        1.5472478513
  H        18.7720901850        5.7375308058        2.8894012597
  C        18.2260033714        3.4829628426        3.3748508427
  H        18.9593406683        2.6712648173        3.2078870950
  C        18.3323983923        3.6462892263        4.8694358236
  O        18.2432479752        4.7800474568        5.2341159062
  O        18.6840077334        2.6688095394        5.6638617385
  C        16.7623834814        3.1363170105        3.1242919174
  H        16.3954338010        2.6510760408        2.2373480822
  H        16.3216648232        2.7260663682        4.1130367540
  C        16.0323136584        4.6088826704        3.0085817666
  H        16.7818224140        5.3759268771        3.2938356999
  C        15.8991015733        4.7413145006        1.4307311661
  O        16.4352928768        5.8078574626        0.9081859003
  O        15.5640174877        3.6726139515        0.8511759934
  C        14.8669945706        4.7104519340        4.0788028059
  H        15.4073516405        4.5610659952        5.0498949898
  H        14.5279375423        5.7706040347        4.1875285614
  C        14.4589341430        1.6486773805        3.4708431674
  O        14.6600274010        1.5511633533        2.2465608150
  O        14.4517478885        1.5952307202        4.6930617999
  C        13.8022899196        3.8128882039        3.4511961433
  H        13.8712592202        3.9743350251        2.3192549517
  C        12.3891936413        3.5022555431        3.8957057390
  H        11.9853427145        2.7632498955        3.2337555561
  H        12.3916427843        2.8245201285        4.8000845745
  C        11.5396302343        4.6320374261        3.3890056348
  H        11.7973103784        4.5997388903        2.2697792127
  C        12.0227982645        5.9332333243        3.9621440237
  O        12.7172808002        5.8899511667        5.1936243824
  O        11.7097184379        7.0330614094        3.5398142676
  C        10.0097403746        4.7003581687        3.5110064663
  H         9.8486880856        4.5591306965        4.5846911629
  H         9.7504491041        5.7327685143        3.3676248977
  C         9.3345361378        3.6532759242        2.5585966080
  H         9.6193579261        2.6833216662        2.9351995131
  C         9.9398190816        3.6739325030        1.0314538071
  O         9.6035422530        2.7318935235        0.2609210558
  O        10.7878079444        4.5785097504        0.7458611332
  C         7.7935796607        3.6548193770        2.6286884727
  H         7.3822882608        4.3093467230        1.8736432506
  H         7.4909540924        2.6918481475        2.2638087690
  C         7.2034249236        3.9044933798        3.9771414576
  H         7.8147703522        3.4350980781        4.8558081178
  C         7.3245447356        5.3943030472        4.1929576368
  O         6.9705543478        5.9218791725        3.0994039909
  O         7.6548838918        5.8445512899        5.3270380126
  C         5.6774826725        3.6111311332        4.1655309909
  H         5.1924366803        4.0503124758        3.3069068879
  H         5.3418105600        4.2584308837        5.0008931499
  C         5.2549908588        2.0418408825        4.3642898161
  H         5.9496926561        1.5742594409        3.7150426577
  C         5.5192252496        1.6502291175        5.8235434774
  O         5.7636589896        2.5971283616        6.6596302733
  O         5.4287057039        0.4182399103        6.0241604924
  C         3.7831274448        1.6210280390        3.7413437174
  H         3.9060134911        1.5964418269        2.5955407853
  H         3.4423197270        0.5120973064        4.0741166428
  C         2.7242211074        2.7067841939        4.0187679607
  H         3.2494770016        3.6498862224        3.9217950601
  C         1.5040214141        2.8412807307        3.0390721935
  O         1.8147239014        3.2605039224        1.8368873918
  O         0.2886501997        2.7527377155        3.3658885988
  C         2.2388758000        2.6687762116        5.4442933618
  H         2.3582656520        1.5567172463        5.8253584131
  H         2.8618042159        3.3517850986        5.9258346516
  H         1.1459252859        2.9145371454        5.5547760109
 Cu        19.9270786745        3.9999709608        6.9508847571
 Pb        13.3823235101        4.1163639714        6.4258761507
  O        20.7699251828        6.9815946852       10.4160898858
  H        20.6639213191        6.0012248456       10.3272362191
  H        21.0225144691        7.0293189441       11.3846589899
  O        18.3042999332        4.8677902646        9.7060318923
  H        19.0893811675        4.5307078082       10.2122006246
  H        18.1265204014        5.7460022315       10.1295827614
  O        15.0795020754        1.5873762354        7.6803509061
  H        14.9944973876        1.5836584263        8.6604512486
  H        15.0178257393        0.4761314888        7.3823227364
  O        12.3076468895        5.9102121745        8.4415920692
  H        11.9653404570        5.7268822743        9.3349661413
  H        12.1018524612        6.9689881823        8.2854795906
  O        19.1901859955        5.8598405617        7.0340528412
  H        18.5012511008        5.8252686772        7.7489379762
  H        19.4551577589        6.8304940578        6.8104455360
  O        21.2036026372        2.6089178410        6.4173665215
  H        22.1711426212        2.7445353158        6.5132721742
  H        21.0217286314        1.6545784008        6.5607957578
  O        17.6946369260        0.3974301709        4.6061088799
  H        17.4596016730       -0.6838458895        4.4681289978
  H        18.3232252716        0.4079777835        5.4099492826
  O        14.8213548444        5.8675392834        7.4876540946
  H        15.7316600558        5.8276981785        7.0521149581
  H        14.5997217088        6.9202517033        7.6764999200
  O        10.8313022253        1.6022082760        5.6325619080
  H        10.8772420307        0.4888466386        5.7532614997
  H        10.4340132253        1.6167469524        4.7580863942
  O        24.2251894736        4.5432736338        9.1674254609
  H        24.0069099902        4.4404046533        8.1949939126
  H        24.7364421550        5.3758190405        9.2088149603
  O         9.4113996086        4.6220040079        7.1876050423
  H         8.9747584499        4.6979930110        8.1097949891
  H         8.5694943652        4.5780002651        6.6215582530
  O        11.6585279975        8.0978463618        6.9209453585
  H        12.1076439008        9.0203124165        6.6044290714
  H        11.8598661536        7.1244999387        6.3512733538
  O        16.4201219868        5.8861685480        5.8204324233
  H        17.3845271362        5.7981831279        5.4562845654
  H        16.0803048449        6.9174064400        5.8348638040
  O        12.8413598423       -0.7995320865        7.9461719831
  H        12.1664757229       -0.8574809621        8.6638270972
  H        13.7202284841       -0.8277160319        8.4285052371
  O        19.4546025744        2.6654535955        9.0917975599
  H        19.1461223919        1.6742337832        9.1152671176
  H        20.3359842436        2.6775162032        9.4627734205
  O        20.2898960368        8.0996975215        5.5090052883
  H        20.4147694275        8.0496357538        4.4925833227
  H        20.4192195325        9.0527886254        5.7072981922
  O        14.5287087943        7.0425681584        2.9758627989
  H        15.1924009511        7.0292118876        2.2245269161
  H        14.2530971194        8.0872162507        2.8189617556
  O        11.1846462014        1.6350962559        8.7882090222
  H        10.5459764636        1.5767631613        9.5685478091
  H        10.6547507987        1.6684782055        7.9460578685
  O        14.2471256590        2.6115337731       11.0289784692
  H        14.1766259635        1.6709322032       11.3870765494
  H        15.2042749282        2.7901866239       11.0435966989
  O        16.1440003984        3.6372621724        9.1058377021
  H        17.0040120430        3.6534157893        9.4894337086
  H        15.7695699473        4.5064829860        9.2436513543
  O        14.2805583061        5.7130332809       10.9153845399
  H        14.1908807748        4.7252911762       11.0588475072
  H        15.1564834784        5.8423896543       11.3281820663
  O        21.4670173104        4.3157674770        9.8383989861
  H        21.3090979341        4.7158291186        8.9501101145
  H        22.4487631189        4.3382598471        9.8621291515
     166
 i =      256, time =       76.800, E =     -1044.3203246057
  C        27.9400430447        5.7066137349        6.2119334831
  O        27.7287996211        7.0139606696        6.5933277778
  O        28.8783593878        4.9113359969        5.8521711599
  C        26.5449414544        4.8488126193        6.4442761187
  H        26.4983003573        3.9062003559        5.8655642212
  H        26.3890616553        4.5894429021        7.4903675443
  C        25.4290677042        5.8537512260        5.9940671970
  H        24.4974725993        5.8686246919        6.5806044840
  H        25.8108854675        6.9413021729        6.2433019143
  C        25.2610335788        5.7394634485        4.5038614675
  H        26.2828575916        5.7671002706        4.2019026328
  C        25.1367819967        6.9587217903        3.0743511796
  O        25.0131485669        8.1400899651        3.0767308049
  O        25.2987719641        5.9753861880        2.2834427106
  C        24.4424373229        4.5077052608        3.9527172683
  H        24.6550576378        4.4457168287        2.8913568481
  H        24.8380614713        3.6388730476        4.4183797448
  C        22.9519799292        4.5776411673        4.2337767001
  H        22.6989246741        5.6692961202        4.1849765799
  C        22.9781202260        4.3689792749        5.8720215187
  O        22.0304445139        4.6961784110        6.6665050671
  O        24.0038296813        3.7011808583        6.3463200717
  C        21.9309855048        3.7898044304        3.3552479129
  H        22.3678566262        3.7024594710        2.3523881518
  H        21.6345439414        2.7678949628        3.6230550470
  C        20.6379787393        4.6787449645        3.2398062375
  H        20.4475756758        4.9639375317        4.2583880174
  C        20.8641615803        5.9045571868        2.3195553220
  O        21.6207588638        5.7720946999        1.2902181599
  O        20.2343565379        6.9873243119        2.6493418471
  C        19.0679328987        4.5799038105        2.6593017571
  H        19.0160786351        4.4711194547        1.5424621158
  H        18.7708389932        5.7317975679        2.8800227342
  C        18.2265322529        3.4837461004        3.3775190960
  H        18.9589286721        2.6732678453        3.2087959546
  C        18.3311078024        3.6460116430        4.8680336776
  O        18.2440197615        4.7793787053        5.2332713554
  O        18.6858290306        2.6690184581        5.6633022645
  C        16.7610407507        3.1406261099        3.1228198937
  H        16.3997638841        2.6501779707        2.2346014886
  H        16.3113223888        2.7309236740        4.1159094775
  C        16.0341626079        4.6120509693        3.0063518559
  H        16.7786541892        5.3758566076        3.2994852928
  C        15.9019423824        4.7395148407        1.4292871442
  O        16.4337512284        5.8076902211        0.9041134871
  O        15.5670732745        3.6682761095        0.8538667123
  C        14.8670312456        4.7115092368        4.0768476955
  H        15.3997805976        4.5599311022        5.0463386442
  H        14.5359069109        5.7721487547        4.1854804290
  C        14.4581801594        1.6455535992        3.4683806696
  O        14.6615982119        1.5549891546        2.2432620806
  O        14.4527916734        1.5957787282        4.6915341285
  C        13.8012937350        3.8146375903        3.4487025788
  H        13.8671807141        3.9838910659        2.3171013696
  C        12.3872419541        3.5008063587        3.8936506586
  H        11.9764854801        2.7658472052        3.2268112105
  H        12.3867314908        2.8192531554        4.7893911660
  C        11.5394827788        4.6307381675        3.3902647193
  H        11.7960902567        4.5993191465        2.2753966631
  C        12.0208695990        5.9339893631        3.9622621883
  O        12.7186102746        5.8893619691        5.1935527798
  O        11.7106956438        7.0333055872        3.5412318001
  C        10.0077952374        4.7001077193        3.5084304329
  H         9.8414246562        4.5599672794        4.5814782039
  H         9.7472790647        5.7322823483        3.3616116310
  C         9.3321385480        3.6534389913        2.5578188406
  H         9.6107327882        2.6796730710        2.9284576782
  C         9.9410133999        3.6727901374        1.0283501698
  O         9.6012789482        2.7317892487        0.2585710434
  O        10.7928599801        4.5767280627        0.7448878001
  C         7.7901655820        3.6534379766        2.6268241844
  H         7.3963279691        4.3145087301        1.8760041553
  H         7.4814154892        2.6947934293        2.2518572064
  C         7.2023711056        3.9022612950        3.9790979016
  H         7.8085555421        3.4315665110        4.8471853503
  C         7.3228416801        5.3926466489        4.1929421869
  O         6.9706518266        5.9208353725        3.0993083260
  O         7.6528723895        5.8439831074        5.3258561636
  C         5.6775342149        3.6074644824        4.1625057823
  H         5.1945460942        4.0508108015        3.3050848740
  H         5.3445200539        4.2603446397        4.9985962831
  C         5.2563601015        2.0383096947        4.3637789188
  H         5.9461124360        1.5703198091        3.7065628110
  C         5.5205563790        1.6495853704        5.8234585034
  O         5.7615872343        2.5945737364        6.6592095445
  O         5.4327008824        0.4175909845        6.0254106239
  C         3.7829855620        1.6200762427        3.7404572754
  H         3.9008280300        1.5971084082        2.5965098180
  H         3.4409281218        0.5125086235        4.0686403570
  C         2.7233308434        2.7049617826        4.0196749440
  H         3.2458192526        3.6481086994        3.9135140467
  C         1.5016003687        2.8398466675        3.0368207851
  O         1.8135956402        3.2594068727        1.8331545071
  O         0.2895117736        2.7514272859        3.3642747290
  C         2.2393180844        2.6652739792        5.4404599518
  H         2.3582274250        1.5604994816        5.8299621883
  H         2.8639048328        3.3452159244        5.9372402833
  H         1.1548263430        2.9194623151        5.5536630855
 Cu        19.9277688376        3.9995730612        6.9513107887
 Pb        13.3825024918        4.1177433190        6.4264921236
  O        20.7701229951        6.9828199138       10.4152642453
  H        20.6687342986        5.9904283010       10.3269175044
  H        21.0185603110        7.0304139677       11.3851854612
  O        18.3023357228        4.8688671853        9.7133655981
  H        19.0834506662        4.5339760899       10.2312851878
  H        18.1263617482        5.7454775015       10.1398415662
  O        15.0796410289        1.5836657893        7.6822723338
  H        14.9976481942        1.5968653258        8.6564709762
  H        15.0095438526        0.4769376121        7.3743289879
  O        12.3085160671        5.9076221002        8.4425121939
  H        11.9691114255        5.7249657188        9.3369108912
  H        12.0980846193        6.9586924566        8.2776442312
  O        19.1863467276        5.8596657514        7.0369622513
  H        18.4859432392        5.8198360669        7.7440810477
  H        19.4554520516        6.8286539705        6.8020694127
  O        21.2044296945        2.6075487881        6.4139524888
  H        22.1769503012        2.7462644406        6.5079920631
  H        21.0192361147        1.6649113536        6.5608096931
  O        17.6918093909        0.3981559145        4.6053278532
  H        17.4558720259       -0.6933754629        4.4665044548
  H        18.3249412392        0.4060465444        5.3996760275
  O        14.8213134115        5.8681684923        7.4868960618
  H        15.7320073121        5.8325745544        7.0474361918
  H        14.6007510448        6.9199181391        7.6778561025
  O        10.8289984590        1.6002716850        5.6368622572
  H        10.8713462321        0.4817426015        5.7585371879
  H        10.4375189753        1.6162383779        4.7580696010
  O        24.2266090587        4.5452801437        9.1673592422
  H        24.0121260182        4.4472620151        8.1910627172
  H        24.7520882193        5.3681200150        9.2126392611
  O         9.4118318251        4.6175857047        7.1905926097
  H         8.9788355766        4.6783189155        8.1120883560
  H         8.5664626391        4.5833597092        6.6190885935
  O        11.6580366211        8.0968556652        6.9236513487
  H        12.1032287302        9.0243697753        6.5956676544
  H        11.8519496176        7.1240636153        6.3523703661
  O        16.4180316253        5.8854661073        5.8194590554
  H        17.3839844422        5.8012609201        5.4554749891
  H        16.0808160965        6.9243189950        5.8429080693
  O        12.8426293729       -0.7975714290        7.9487246719
  H        12.1733528690       -0.8572144420        8.6714038309
  H        13.7243678385       -0.8240624073        8.4185305592
  O        19.4571629062        2.6670743917        9.0920491723
  H        19.1480861327        1.6790635682        9.1260498116
  H        20.3279310066        2.6791990114        9.4628840665
  O        20.2894951715        8.1016819950        5.5093082978
  H        20.4221091555        8.0456049788        4.5010689191
  H        20.4111910779        9.0582341652        5.7080284837
  O        14.5301505477        7.0465244875        2.9722751761
  H        15.1902581282        7.0272386206        2.2179850626
  H        14.2613515056        8.0875327991        2.8205022941
  O        11.1795370412        1.6372681868        8.7857736165
  H        10.5420965574        1.5748165345        9.5672526372
  H        10.6600878084        1.6728734999        7.9374546349
  O        14.2469417501        2.6130754788       11.0311799380
  H        14.1626578262        1.6669498356       11.3918459442
  H        15.1930487835        2.7890454266       11.0521614615
  O        16.1401402201        3.6360895644        9.1058322104
  H        17.0154942003        3.6489882674        9.4821877293
  H        15.7661825743        4.5089598894        9.2455393891
  O        14.2828070686        5.7169356843       10.9194001071
  H        14.1847607381        4.7186832263       11.0526914109
  H        15.1662306406        5.8391921495       11.3299972468
  O        21.4677500946        4.3210652226        9.8402018447
  H        21.3189014481        4.7203079753        8.9532320322
  H        22.4482987012        4.3383986120        9.8498027357
     166
 i =      257, time =       77.100, E =     -1044.3236811776
  C        27.9429078511        5.7070586192        6.2116454375
  O        27.7275301203        7.0143197224        6.5905843904
  O        28.8805762097        4.9084738615        5.8561385968
  C        26.5469069663        4.8459810277        6.4415122914
  H        26.4920686694        3.9005183259        5.8672423848
  H        26.3816319112        4.5895583308        7.4914398971
  C        25.4302401428        5.8564556134        5.9939113368
  H        24.4988211641        5.8732745773        6.5859086755
  H        25.8113873990        6.9353431654        6.2471063325
  C        25.2611026237        5.7405831729        4.5055665483
  H        26.2840125216        5.7684266514        4.2089464243
  C        25.1369953754        6.9561432435        3.0732932786
  O        25.0156553548        8.1389023135        3.0727798130
  O        25.2984538051        5.9696873703        2.2827861666
  C        24.4423237169        4.5080424791        3.9547682726
  H        24.6555789212        4.4445914439        2.8970118778
  H        24.8330980811        3.6333632200        4.4222268053
  C        22.9518882418        4.5781146008        4.2342488666
  H        22.7010469332        5.6657645494        4.1870716017
  C        22.9804059093        4.3689456096        5.8715008286
  O        22.0330913805        4.6938950754        6.6642966651
  O        24.0059953753        3.7026351497        6.3465191796
  C        21.9284483565        3.7923587987        3.3530480287
  H        22.3635130880        3.7156521685        2.3500790255
  H        21.6326390432        2.7633634609        3.6170350862
  C        20.6395570437        4.6807256708        3.2414970122
  H        20.4457409629        4.9683190264        4.2577709086
  C        20.8647783960        5.9074100176        2.3176707926
  O        21.6245722401        5.7736055379        1.2909209831
  O        20.2344897969        6.9886343942        2.6469670075
  C        19.0671979947        4.5780154758        2.6595440489
  H        19.0234312410        4.4626416929        1.5379705362
  H        18.7691391678        5.7245658794        2.8706826193
  C        18.2272435830        3.4847121181        3.3796522664
  H        18.9585502150        2.6738314901        3.2086236207
  C        18.3308394215        3.6455350914        4.8668724469
  O        18.2448004378        4.7783517888        5.2328544240
  O        18.6876352377        2.6693382109        5.6624837398
  C        16.7589794154        3.1442623304        3.1217624979
  H        16.4067159435        2.6490293284        2.2302768412
  H        16.3005460049        2.7369210275        4.1183731196
  C        16.0369333254        4.6156174865        3.0033472921
  H        16.7743924128        5.3744813286        3.3027260277
  C        15.9052394758        4.7377303681        1.4273457673
  O        16.4326200264        5.8074730172        0.9000707203
  O        15.5696496269        3.6643128245        0.8565519922
  C        14.8673507130        4.7127169906        4.0750601128
  H        15.3908718416        4.5581946659        5.0438439093
  H        14.5440955644        5.7742905696        4.1828369324
  C        14.4581405528        1.6429677382        3.4649466854
  O        14.6638588242        1.5589627605        2.2395597909
  O        14.4536429273        1.5960052253        4.6903954053
  C        13.8011247366        3.8161014024        3.4460238880
  H        13.8631753715        3.9928175732        2.3176125207
  C        12.3856638712        3.4992352648        3.8914972049
  H        11.9672423870        2.7663941816        3.2168603584
  H        12.3765212853        2.8136807783        4.7783171826
  C        11.5399333773        4.6298667318        3.3918056990
  H        11.7945379922        4.6006920902        2.2818523755
  C        12.0196057360        5.9346942746        3.9627081523
  O        12.7197317550        5.8888008673        5.1930662712
  O        11.7117457499        7.0336267699        3.5425928354
  C        10.0060398853        4.6998445226        3.5057671246
  H         9.8327636928        4.5607098077        4.5785910404
  H         9.7450432302        5.7343433900        3.3557178547
  C         9.3293225298        3.6537170220        2.5561036184
  H         9.6052331900        2.6780822713        2.9231320795
  C         9.9417141562        3.6712454114        1.0260101755
  O         9.5988401182        2.7311504243        0.2562915685
  O        10.7980387087        4.5743147805        0.7440079355
  C         7.7867563445        3.6517901650        2.6248598233
  H         7.4106953003        4.3178322819        1.8778051379
  H         7.4727686171        2.6961381309        2.2387546574
  C         7.2009321631        3.9003861900        3.9816104156
  H         7.8018888202        3.4264722094        4.8404877761
  C         7.3209850737        5.3903893334        4.1931656200
  O         6.9701872735        5.9195510883        3.0996885132
  O         7.6507871078        5.8433184170        5.3245269485
  C         5.6780438775        3.6044764569        4.1592028911
  H         5.1947453549        4.0513937069        3.3001651825
  H         5.3477320007        4.2629213468        4.9962688229
  C         5.2583685917        2.0353503049        4.3629937103
  H         5.9441012846        1.5667762903        3.7005786031
  C         5.5211510184        1.6485295296        5.8231948790
  O         5.7593876411        2.5923121516        6.6589557397
  O         5.4367518974        0.4168470912        6.0263690343
  C         3.7832513593        1.6184188099        3.7400926022
  H         3.8959238376        1.5973085424        2.5968295140
  H         3.4384161604        0.5112675245        4.0649525909
  C         2.7226138108        2.7030399675        4.0199705109
  H         3.2411610687        3.6455792083        3.9043456946
  C         1.4994753350        2.8387862646        3.0350046107
  O         1.8123859270        3.2577337354        1.8298751505
  O         0.2905435901        2.7500971383        3.3628092901
  C         2.2396200803        2.6619437478        5.4369872110
  H         2.3578845180        1.5652511377        5.8357652337
  H         2.8687816954        3.3404024077        5.9501202314
  H         1.1631404696        2.9224619181        5.5529215997
 Cu        19.9285099463        3.9992039497        6.9519114095
 Pb        13.3826218839        4.1191145487        6.4270652525
  O        20.7702890771        6.9840679766       10.4149655668
  H        20.6762654877        5.9789215249       10.3268990640
  H        21.0134576437        7.0301992674       11.3872377574
  O        18.3005233470        4.8692987919        9.7204877265
  H        19.0766009818        4.5344612036       10.2493330647
  H        18.1264828084        5.7428735345       10.1511050699
  O        15.0798970788        1.5802248082        7.6840339397
  H        15.0004277672        1.6069580683        8.6539255856
  H        15.0019094922        0.4793538777        7.3674702292
  O        12.3092393456        5.9043412353        8.4432477523
  H        11.9717524662        5.7262348804        9.3405551460
  H        12.0974053694        6.9514593868        8.2685999996
  O        19.1830271594        5.8594625824        7.0407595521
  H        18.4689611645        5.8138205985        7.7408917303
  H        19.4538444588        6.8275485811        6.7960339802
  O        21.2052339327        2.6061901081        6.4108502015
  H        22.1823213980        2.7463271047        6.5041363302
  H        21.0179930918        1.6738853305        6.5610362546
  O        17.6886583294        0.3992404963        4.6045326985
  H        17.4528169820       -0.7010281543        4.4678257710
  H        18.3272329820        0.4053112253        5.3886145918
  O        14.8211775011        5.8682524280        7.4858103663
  H        15.7322081481        5.8367354658        7.0423994306
  H        14.6017111437        6.9177125352        7.6781881637
  O        10.8268205775        1.5980110852        5.6409567779
  H        10.8650195855        0.4782555169        5.7623753108
  H        10.4418402427        1.6167392322        4.7581115625
  O        24.2281933096        4.5473047199        9.1672522545
  H        24.0215768679        4.4517016900        8.1856121924
  H        24.7661733825        5.3616347741        9.2129631731
  O         9.4124008792        4.6139741733        7.1935574526
  H         8.9795993137        4.6566482187        8.1139879726
  H         8.5647169514        4.5902793013        6.6163874589
  O        11.6571299507        8.0961519488        6.9264710739
  H        12.0980201018        9.0255534389        6.5902560942
  H        11.8428764396        7.1228594600        6.3535334745
  O        16.4153544850        5.8850237606        5.8187985864
  H        17.3793196471        5.8028403518        5.4533932963
  H        16.0835118410        6.9290991726        5.8496698740
  O        12.8439192110       -0.7960124377        7.9511420162
  H        12.1789702928       -0.8547497108        8.6792139575
  H        13.7297926610       -0.8207741665        8.4084621005
  O        19.4595525004        2.6688303648        9.0914278314
  H        19.1528956353        1.6874253894        9.1349923741
  H        20.3227012569        2.6817933758        9.4627526180
  O        20.2894385778        8.1038748046        5.5093639872
  H        20.4282446015        8.0418880965        4.5108008855
  H        20.4049884220        9.0639316448        5.7088572897
  O        14.5315124974        7.0502773167        2.9690124731
  H        15.1897694657        7.0247768896        2.2109190549
  H        14.2714626365        8.0826656457        2.8205178721
  O        11.1747500201        1.6387047919        8.7833191841
  H        10.5375080380        1.5744058906        9.5681636976
  H        10.6650810519        1.6751336855        7.9294856576
  O        14.2465109196        2.6145935798       11.0341955694
  H        14.1505456655        1.6624597137       11.3963200557
  H        15.1830900827        2.7890421945       11.0589680529
  O        16.1356430711        3.6349461439        9.1058863980
  H        17.0258566077        3.6437985966        9.4771892844
  H        15.7625335481        4.5111663670        9.2454251698
  O        14.2849577538        5.7205114997       10.9233121201
  H        14.1805556440        4.7114161620       11.0441940795
  H        15.1751629634        5.8353458911       11.3329945715
  O        21.4687316803        4.3257059334        9.8418343184
  H        21.3280523763        4.7252566250        8.9545634028
  H        22.4473964569        4.3391773077        9.8378657910
     166
 i =      258, time =       77.400, E =     -1044.3279873921
  C        27.9455374552        5.7077360440        6.2113849997
  O        27.7268690954        7.0137830718        6.5877389995
  O        28.8830876630        4.9056643480        5.8598717175
  C        26.5488826972        4.8431494235        6.4385014009
  H        26.4879013345        3.8936914789        5.8662938231
  H        26.3765322329        4.5894646702        7.4941907845
  C        25.4312817638        5.8591506938        5.9943754990
  H        24.4997394119        5.8778368113        6.5928162909
  H        25.8120422769        6.9287925486        6.2511639371
  C        25.2616894938        5.7422419144        4.5072906895
  H        26.2889334165        5.7711463118        4.2169389057
  C        25.1373184040        6.9532160282        3.0716384696
  O        25.0183855202        8.1377586663        3.0693904792
  O        25.2978901518        5.9649389970        2.2822996254
  C        24.4423665483        4.5086779207        3.9568139725
  H        24.6548386387        4.4408610359        2.9020168142
  H        24.8267254755        3.6255153658        4.4244287975
  C        22.9515864511        4.5783799094        4.2350126561
  H        22.7029213980        5.6634353883        4.1873413211
  C        22.9824585572        4.3695077760        5.8707537827
  O        22.0356527688        4.6918365962        6.6627921298
  O        24.0079884767        3.7038586670        6.3471235039
  C        21.9262744714        3.7951625469        3.3509082003
  H        22.3596252901        3.7288760368        2.3460958366
  H        21.6334664060        2.7582936447        3.6120309317
  C        20.6417657611        4.6832578363        3.2429595818
  H        20.4425622821        4.9712413025        4.2550335454
  C        20.8652938271        5.9101122837        2.3164277948
  O        21.6290816571        5.7745251833        1.2913640307
  O        20.2352820668        6.9900724695        2.6446476175
  C        19.0666019926        4.5760970757        2.6598691943
  H        19.0304450413        4.4529593455        1.5330137776
  H        18.7688600324        5.7175234282        2.8585317869
  C        18.2282455228        3.4862499265        3.3821811012
  H        18.9563076187        2.6746527864        3.2064278637
  C        18.3304335049        3.6442597503        4.8658068085
  O        18.2452320101        4.7768678928        5.2318747665
  O        18.6887694136        2.6702465850        5.6611034317
  C        16.7571276950        3.1470930357        3.1198395888
  H        16.4154099380        2.6467266185        2.2244704375
  H        16.2922274696        2.7419645197        4.1182808535
  C        16.0396561440        4.6183236027        3.0008950011
  H        16.7709328165        5.3747868344        3.3057544905
  C        15.9088414789        4.7362242490        1.4249455038
  O        16.4313737877        5.8066618424        0.8968206175
  O        15.5724065680        3.6600277074        0.8594133588
  C        14.8676935478        4.7142909126        4.0728375613
  H        15.3805735920        4.5572527334        5.0400343444
  H        14.5527365355        5.7751916813        4.1803212364
  C        14.4586398702        1.6404071041        3.4607458348
  O        14.6666749236        1.5624681270        2.2359697671
  O        14.4543940569        1.5964463031        4.6893892659
  C        13.8005891428        3.8175717042        3.4436703776
  H        13.8576223897        4.0013299623        2.3220575510
  C        12.3840164332        3.4977332303        3.8892073890
  H        11.9590707440        2.7656189236        3.2074003076
  H        12.3664778218        2.8086448167        4.7681044886
  C        11.5401712130        4.6293196327        3.3937926647
  H        11.7909331758        4.6025850531        2.2908437672
  C        12.0183452201        5.9352002097        3.9637914177
  O        12.7213220859        5.8879440775        5.1924459184
  O        11.7126487422        7.0346002798        3.5441082810
  C        10.0050669988        4.6991011096        3.5032796681
  H         9.8231761303        4.5623601675        4.5760206493
  H         9.7442941754        5.7389180698        3.3496871357
  C         9.3269844236        3.6550363030        2.5544747420
  H         9.6005062935        2.6764793273        2.9210951266
  C         9.9423091573        3.6701041365        1.0244483127
  O         9.5971339155        2.7301822626        0.2539592410
  O        10.8033938616        4.5716115135        0.7417929950
  C         7.7840536793        3.6499210560        2.6230240911
  H         7.4237654695        4.3246764188        1.8804936381
  H         7.4622315883        2.6973621057        2.2277409075
  C         7.1997782975        3.8981068175        3.9842738882
  H         7.7952949581        3.4246292018        4.8333331411
  C         7.3188749669        5.3891072531        4.1936319991
  O         6.9701211430        5.9182243466        3.1006604877
  O         7.6483723677        5.8431238262        5.3237178123
  C         5.6787951721        3.6011712675        4.1559149662
  H         5.1946066966        4.0550677190        3.2959030639
  H         5.3501427801        4.2630235059        4.9950962969
  C         5.2597455791        2.0328627474        4.3614084111
  H         5.9416023389        1.5616074770        3.6956309398
  C         5.5216429704        1.6464914827        5.8223207474
  O         5.7572152127        2.5911413969        6.6586595449
  O         5.4406446395        0.4164141871        6.0272486345
  C         3.7837599016        1.6168370547        3.7392356332
  H         3.8939660184        1.5972976000        2.6026692081
  H         3.4381880239        0.5085678344        4.0609797971
  C         2.7215842005        2.7014176183        4.0204690645
  H         3.2369625467        3.6460730613        3.8933501278
  C         1.4980098892        2.8370738219        3.0326868534
  O         1.8110006857        3.2556297057        1.8264186354
  O         0.2911389113        2.7485231989        3.3613336021
  C         2.2396636535        2.6584464496        5.4345588430
  H         2.3578763280        1.5711926038        5.8392793269
  H         2.8767943965        3.3348408323        5.9667813273
  H         1.1695692790        2.9261757152        5.5538477781
 Cu        19.9291509353        3.9987936419        6.9524294315
 Pb        13.3825785626        4.1203783013        6.4278241344
  O        20.7707218248        6.9850717319       10.4149032141
  H        20.6866053886        5.9667469624       10.3281744969
  H        21.0086788664        7.0299577358       11.3893054320
  O        18.2979386262        4.8698270192        9.7273883167
  H        19.0663442343        4.5355700820       10.2638667553
  H        18.1277890540        5.7373368056       10.1642887788
  O        15.0805053652        1.5767836149        7.6856465409
  H        15.0039129503        1.6176645718        8.6509792817
  H        14.9960146621        0.4810674451        7.3622926113
  O        12.3098879949        5.9010596475        8.4444934857
  H        11.9766996642        5.7281528714        9.3456201066
  H        12.0957381290        6.9462169995        8.2597833666
  O        19.1799564359        5.8592398398        7.0441995774
  H        18.4514891717        5.8056567579        7.7340974342
  H        19.4524469650        6.8300925213        6.7898222508
  O        21.2059064201        2.6052787204        6.4076930128
  H        22.1878273814        2.7495075217        6.5025298147
  H        21.0157678062        1.6813640172        6.5628240670
  O        17.6852103002        0.4001076873        4.6036313391
  H        17.4524271500       -0.7070801373        4.4697129267
  H        18.3278291744        0.4064576848        5.3765984700
  O        14.8213107366        5.8687068156        7.4848892881
  H        15.7310513095        5.8384001755        7.0341077692
  H        14.6045825418        6.9164375288        7.6794382890
  O        10.8248202314        1.5959913508        5.6450173537
  H        10.8612065107        0.4747350829        5.7669206306
  H        10.4475581081        1.6182764562        4.7594134928
  O        24.2298989492        4.5496359849        9.1672200415
  H        24.0285041937        4.4566471695        8.1810029197
  H        24.7800495268        5.3579589897        9.2137709669
  O         9.4124480160        4.6109713389        7.1969427111
  H         8.9819443115        4.6351715470        8.1177461936
  H         8.5655865993        4.5985458507        6.6132119624
  O        11.6563340651        8.0953514159        6.9288028829
  H        12.0889307305        9.0233729010        6.5856258892
  H        11.8325552579        7.1206851545        6.3552284933
  O        16.4134352741        5.8849332056        5.8190113291
  H        17.3764663358        5.8030321377        5.4484055295
  H        16.0839535350        6.9342753165        5.8541490054
  O        12.8458390284       -0.7943876138        7.9534289014
  H        12.1853079128       -0.8503652825        8.6848163536
  H        13.7330345508       -0.8178599987        8.4010219928
  O        19.4616968929        2.6696486077        9.0909761636
  H        19.1586033359        1.6938553943        9.1432962002
  H        20.3206668243        2.6857991707        9.4618885378
  O        20.2888306441        8.1062781511        5.5097289914
  H        20.4332514324        8.0399277949        4.5192338831
  H        20.3953630259        9.0703714631        5.7106287626
  O        14.5329028079        7.0540549586        2.9650504079
  H        15.1902678121        7.0195287583        2.2043420593
  H        14.2816067235        8.0792635077        2.8201616295
  O        11.1700038886        1.6396683748        8.7811189621
  H        10.5324067350        1.5745122975        9.5670801244
  H        10.6724994833        1.6762963276        7.9246996083
  O        14.2463941977        2.6161895302       11.0368558519
  H        14.1395713479        1.6585879193       11.4026448162
  H        15.1744477814        2.7867334672       11.0663886991
  O        16.1313303336        3.6334193615        9.1055707028
  H        17.0332364337        3.6424808115        9.4707848876
  H        15.7581899808        4.5149659777        9.2423972418
  O        14.2871238434        5.7240880463       10.9277869131
  H        14.1787729650        4.7057379480       11.0389885574
  H        15.1844684935        5.8338649837       11.3332808214
  O        21.4700268278        4.3303950277        9.8425689260
  H        21.3364523326        4.7262654902        8.9553902427
  H        22.4501584061        4.3379582956        9.8259816142
     166
 i =      259, time =       77.700, E =     -1044.3320665382
  C        27.9474996278        5.7083601400        6.2121321336
  O        27.7262701479        7.0134948342        6.5852493946
  O        28.8854620500        4.9032051994        5.8630922584
  C        26.5505869282        4.8404446292        6.4354040564
  H        26.4844772406        3.8882698111        5.8616968237
  H        26.3730987397        4.5890199835        7.4964329204
  C        25.4330495528        5.8617319332        5.9953899387
  H        24.5022721314        5.8809498887        6.6002396715
  H        25.8165038275        6.9218585074        6.2574463626
  C        25.2615258749        5.7443746164        4.5088677855
  H        26.2956444075        5.7728070098        4.2206915581
  C        25.1374061205        6.9496897327        3.0700029164
  O        25.0214048700        8.1368671088        3.0666760597
  O        25.2973637548        5.9605851125        2.2818261148
  C        24.4431851481        4.5099733134        3.9585887903
  H        24.6566431881        4.4350359147        2.9081586983
  H        24.8231366857        3.6155639509        4.4255932677
  C        22.9515418412        4.5792734462        4.2359346341
  H        22.7046557879        5.6604423984        4.1869296241
  C        22.9847197575        4.3701798745        5.8700696397
  O        22.0373381405        4.6898208430        6.6611074972
  O        24.0094177441        3.7057099958        6.3481465309
  C        21.9245077837        3.7983934557        3.3494616092
  H        22.3564899777        3.7417022236        2.3398247906
  H        21.6334350855        2.7529520891        3.6092221686
  C        20.6438196407        4.6857396357        3.2445198107
  H        20.4398188357        4.9735988076        4.2532995729
  C        20.8660767803        5.9125800616        2.3158399958
  O        21.6335527038        5.7753070616        1.2916418301
  O        20.2364277139        6.9920316995        2.6422272979
  C        19.0661083539        4.5736147207        2.6597344632
  H        19.0366572324        4.4441790601        1.5288267314
  H        18.7702683329        5.7108311844        2.8465856534
  C        18.2295778875        3.4876037069        3.3840680323
  H        18.9543076043        2.6762032236        3.2065348649
  C        18.3303346200        3.6429217680        4.8649730681
  O        18.2454671988        4.7758979205        5.2309839475
  O        18.6892739673        2.6708765701        5.6599217797
  C        16.7540136681        3.1498302905        3.1179624381
  H        16.4244644177        2.6455491399        2.2205091945
  H        16.2839372105        2.7459269107        4.1155495897
  C        16.0416934551        4.6208395010        2.9983736696
  H        16.7669108427        5.3741488187        3.3086790814
  C        15.9117392514        4.7351434669        1.4232114871
  O        16.4299021155        5.8061091581        0.8935212914
  O        15.5748798277        3.6563469567        0.8622248362
  C        14.8677024286        4.7157487085        4.0707552863
  H        15.3701973773        4.5553411598        5.0353993293
  H        14.5597735174        5.7748300435        4.1772439904
  C        14.4595057492        1.6382723189        3.4566962347
  O        14.6689541485        1.5661035657        2.2323564449
  O        14.4552207237        1.5959393815        4.6883457743
  C        13.7999529513        3.8186993266        3.4415905802
  H        13.8527359342        4.0073787581        2.3272861665
  C        12.3824154952        3.4966983579        3.8879795510
  H        11.9522833507        2.7644440988        3.1971574446
  H        12.3565099862        2.8049146805        4.7590232918
  C        11.5412551321        4.6282557573        3.3963945876
  H        11.7869570910        4.6052678321        2.2988996020
  C        12.0166662634        5.9350637794        3.9645208134
  O        12.7231260785        5.8874890675        5.1918602743
  O        11.7136311617        7.0358148475        3.5459091065
  C        10.0036901869        4.6983692533        3.5014417458
  H         9.8137821326        4.5630695464        4.5732161580
  H         9.7416053214        5.7464808757        3.3437483080
  C         9.3239439692        3.6558033405        2.5532771258
  H         9.5993740697        2.6745054576        2.9187665860
  C         9.9424133088        3.6692971568        1.0229806824
  O         9.5955728874        2.7295882643        0.2516253303
  O        10.8081224212        4.5692573116        0.7396561206
  C         7.7818418227        3.6478066799        2.6209370343
  H         7.4368293832        4.3303101725        1.8815645607
  H         7.4536753072        2.6981995647        2.2154417687
  C         7.1994082587        3.8965142987        3.9866611900
  H         7.7881625703        3.4233724053        4.8233887416
  C         7.3169451112        5.3878573142        4.1945127050
  O         6.9703190179        5.9161684818        3.1017390639
  O         7.6462521694        5.8425652473        5.3227410291
  C         5.6795020389        3.5982484527        4.1532107486
  H         5.1943241769        4.0585042388        3.2933766081
  H         5.3504797046        4.2638572055        4.9940634662
  C         5.2613372097        2.0303654700        4.3599149455
  H         5.9389261635        1.5585341799        3.6904857946
  C         5.5220524292        1.6450673279        5.8219925045
  O         5.7548899386        2.5900569896        6.6596190712
  O         5.4442589653        0.4157248392        6.0282858045
  C         3.7845773362        1.6155702550        3.7388048723
  H         3.8927319254        1.5989393940        2.6093065305
  H         3.4391411158        0.5072436170        4.0570598001
  C         2.7212308033        2.6994310233        4.0207093797
  H         3.2305862993        3.6493146035        3.8841418162
  C         1.4962023416        2.8346479774        3.0296051155
  O         1.8103032120        3.2534269996        1.8233898993
  O         0.2911784453        2.7467582205        3.3597202490
  C         2.2396116663        2.6555065471        5.4324709911
  H         2.3597495596        1.5800216437        5.8436116513
  H         2.8834096093        3.3300871028        5.9833322281
  H         1.1736297110        2.9290869998        5.5557747994
 Cu        19.9297859211        3.9980247951        6.9524206138
 Pb        13.3826164327        4.1217317242        6.4287260462
  O        20.7713668738        6.9861590453       10.4144753745
  H        20.6972943017        5.9544130739       10.3278258822
  H        21.0025962315        7.0281865990       11.3918180924
  O        18.2953332075        4.8698889528        9.7344274245
  H        19.0559653915        4.5374372168       10.2795883247
  H        18.1302253340        5.7305390877       10.1789926340
  O        15.0808229427        1.5732386383        7.6869739128
  H        15.0060528043        1.6270497566        8.6466999591
  H        14.9894437034        0.4845436211        7.3562866395
  O        12.3103745534        5.8973399120        8.4461686625
  H        11.9823116834        5.7294221046        9.3507264937
  H        12.0929962543        6.9415639545        8.2511735763
  O        19.1766921505        5.8584655815        7.0479919337
  H        18.4338228820        5.7970511408        7.7272198386
  H        19.4488441292        6.8343533097        6.7820468785
  O        21.2067903248        2.6049538818        6.4045267838
  H        22.1929969712        2.7497814848        6.5007958067
  H        21.0114181365        1.6844518966        6.5661166547
  O        17.6812854552        0.4010378804        4.6023020556
  H        17.4524068297       -0.7135921912        4.4733907631
  H        18.3289604100        0.4077073477        5.3638331936
  O        14.8219360311        5.8693988851        7.4840504771
  H        15.7324278851        5.8418474449        7.0270055008
  H        14.6071420125        6.9185329424        7.6790396288
  O        10.8225595685        1.5939095845        5.6480279977
  H        10.8575332034        0.4719568194        5.7724969231
  H        10.4525633020        1.6210642641        4.7619604674
  O        24.2318871007        4.5517628722        9.1670480600
  H        24.0357368716        4.4639521322        8.1752805921
  H        24.7941684821        5.3518447124        9.2145737993
  O         9.4120768608        4.6079590511        7.1998818142
  H         8.9840517968        4.6128470584        8.1219221409
  H         8.5666512735        4.6076256337        6.6114115591
  O        11.6561983003        8.0945767191        6.9314018006
  H        12.0764254290        9.0202424590        6.5824232515
  H        11.8234306589        7.1185292007        6.3598059887
  O        16.4113583809        5.8855152110        5.8194614510
  H        17.3727505056        5.8028669970        5.4425804585
  H        16.0877956931        6.9376875137        5.8561730839
  O        12.8481897410       -0.7936017488        7.9553242148
  H        12.1949636737       -0.8468916749        8.6905993383
  H        13.7353076814       -0.8156582012        8.3935313714
  O        19.4640418763        2.6704924367        9.0897050744
  H        19.1643735828        1.6997613838        9.1521339638
  H        20.3224789644        2.6897325976        9.4656598625
  O        20.2884521302        8.1084161313        5.5103792152
  H        20.4353973451        8.0396896026        4.5290468940
  H        20.3883462955        9.0750198470        5.7126427331
  O        14.5349140715        7.0573387832        2.9612103028
  H        15.1912544430        7.0125103011        2.1999663455
  H        14.2909808174        8.0740991500        2.8207872816
  O        11.1658085982        1.6398948815        8.7791304891
  H        10.5285524122        1.5742827765        9.5674785365
  H        10.6797779224        1.6763124304        7.9209860962
  O        14.2458395345        2.6182224260       11.0392104336
  H        14.1296620819        1.6566959148       11.4065662285
  H        15.1664941600        2.7881502070       11.0720268183
  O        16.1276802523        3.6317256262        9.1053632323
  H        17.0385442790        3.6439535273        9.4635840634
  H        15.7536653367        4.5185753359        9.2399607951
  O        14.2887911734        5.7279057777       10.9326009289
  H        14.1777637124        4.6997111416       11.0321845615
  H        15.1911345651        5.8307779288       11.3333952912
  O        21.4712705514        4.3346591278        9.8427869715
  H        21.3455950405        4.7263721370        8.9558993235
  H        22.4519821503        4.3367513557        9.8145262302
     166
 i =      260, time =       78.000, E =     -1044.3376516143
  C        27.9492189649        5.7094752330        6.2137438466
  O        27.7261746836        7.0121932830        6.5824205870
  O        28.8878147250        4.9002762868        5.8664902519
  C        26.5524885829        4.8374128012        6.4327393397
  H        26.4802754074        3.8837125733        5.8563276907
  H        26.3706811230        4.5868554515        7.4984897577
  C        25.4349389237        5.8647108694        5.9971206495
  H        24.5041801615        5.8814128531        6.6039596632
  H        25.8205419199        6.9164170269        6.2649682589
  C        25.2611140987        5.7454884581        4.5105546075
  H        26.3046444748        5.7718540968        4.2224336131
  C        25.1374913082        6.9456600460        3.0686350496
  O        25.0255657252        8.1355829359        3.0638453356
  O        25.2972231196        5.9563287227        2.2814270647
  C        24.4441208689        4.5112655184        3.9609239721
  H        24.6600778409        4.4317999813        2.9125552496
  H        24.8187484352        3.6064721358        4.4276902803
  C        22.9517202141        4.5802632241        4.2367603417
  H        22.7057857014        5.6609405684        4.1830193282
  C        22.9878116001        4.3704951000        5.8690913660
  O        22.0392188540        4.6879034442        6.6589088570
  O        24.0104711383        3.7072890667        6.3490910550
  C        21.9228977059        3.8014851510        3.3478968355
  H        22.3527309109        3.7567849552        2.3332409600
  H        21.6329302101        2.7510206259        3.6057576352
  C        20.6456892714        4.6880011418        3.2461528726
  H        20.4367152313        4.9735188842        4.2535995155
  C        20.8662931099        5.9153894161        2.3153637320
  O        21.6379280839        5.7765213266        1.2920298348
  O        20.2375131889        6.9941111204        2.6404616550
  C        19.0661303745        4.5714953268        2.6588182545
  H        19.0414782659        4.4365020480        1.5248705249
  H        18.7721066353        5.7040766116        2.8358936447
  C        18.2310313551        3.4899631951        3.3861080807
  H        18.9499387989        2.6771148579        3.2079447245
  C        18.3302835070        3.6409934935        4.8642018851
  O        18.2460078900        4.7752494399        5.2304407984
  O        18.6900573761        2.6713719231        5.6589380307
  C        16.7510088584        3.1524561363        3.1158757680
  H        16.4337247642        2.6444358478        2.2181953487
  H        16.2791063312        2.7500668701        4.1107887388
  C        16.0436203631        4.6236062854        2.9957708819
  H        16.7637140544        5.3748573972        3.3116296418
  C        15.9149935102        4.7333957496        1.4208016937
  O        16.4280354893        5.8059184909        0.8898036052
  O        15.5771671348        3.6523481091        0.8650275722
  C        14.8668115524        4.7166665380        4.0683795109
  H        15.3619382941        4.5528808778        5.0291093391
  H        14.5631412664        5.7749758018        4.1746814597
  C        14.4607790837        1.6364674791        3.4523949821
  O        14.6711576777        1.5704053480        2.2292447301
  O        14.4568102442        1.5951997744        4.6869945220
  C        13.7987903810        3.8199171499        3.4404864764
  H        13.8455538635        4.0138416590        2.3304667965
  C        12.3817121250        3.4950928592        3.8867762686
  H        11.9484431065        2.7626099019        3.1868809270
  H        12.3453685349        2.8002966951        4.7515773484
  C        11.5414401494        4.6271312769        3.3992950179
  H        11.7799025106        4.6087700157        2.3053040665
  C        12.0149299284        5.9346323191        3.9658833042
  O        12.7250354770        5.8868690732        5.1912002750
  O        11.7147330159        7.0367029880        3.5479692396
  C        10.0021779291        4.6966305293        3.4990372527
  H         9.8049897263        4.5656259987        4.5721527187
  H         9.7404020726        5.7540979082        3.3386715901
  C         9.3205344979        3.6561609498        2.5524076905
  H         9.5963911791        2.6727685483        2.9186320987
  C         9.9429113958        3.6685765896        1.0216074947
  O         9.5943079192        2.7284731636        0.2493088213
  O        10.8118278251        4.5674856216        0.7367120454
  C         7.7802196133        3.6460414617        2.6193530069
  H         7.4490918291        4.3358878231        1.8814517437
  H         7.4429854402        2.6979352039        2.2039116964
  C         7.1992441247        3.8948043683        3.9890261494
  H         7.7811886712        3.4210714824        4.8131030171
  C         7.3151883576        5.3865573265        4.1948516496
  O         6.9707840485        5.9141818303        3.1030243273
  O         7.6443304348        5.8416170406        5.3220703469
  C         5.6808186286        3.5954133322        4.1507611627
  H         5.1921569777        4.0619328167        3.2891548896
  H         5.3501420088        4.2640500495        4.9922554179
  C         5.2626180849        2.0270825705        4.3589902241
  H         5.9378571852        1.5562422991        3.6851291087
  C         5.5225526590        1.6436795478        5.8219475544
  O         5.7527312827        2.5891878747        6.6610814451
  O         5.4485194786        0.4151586163        6.0289704177
  C         3.7856507944        1.6140270955        3.7377953531
  H         3.8948731349        1.6007579170        2.6166812235
  H         3.4382386201        0.5068120927        4.0529851797
  C         2.7197165499        2.6979656747        4.0213007315
  H         3.2245337189        3.6538229625        3.8750132511
  C         1.4940494032        2.8321338348        3.0265814501
  O         1.8091187615        3.2514614314        1.8206592580
  O         0.2909310348        2.7452869247        3.3578283613
  C         2.2397994741        2.6521334057        5.4307680691
  H         2.3593383325        1.5873017038        5.8485726648
  H         2.8899414871        3.3250933235        6.0012710877
  H         1.1793273134        2.9278460248        5.5572364210
 Cu        19.9303590732        3.9972333170        6.9525237714
 Pb        13.3825857733        4.1231268901        6.4295473224
  O        20.7715822557        6.9869913745       10.4141345033
  H        20.7085174151        5.9422259214       10.3273091294
  H        20.9957580111        7.0288007119       11.3948648452
  O        18.2922922263        4.8701168679        9.7411948587
  H        19.0467855466        4.5405032771       10.2942588099
  H        18.1325114499        5.7252625427       10.1928889911
  O        15.0809425482        1.5694283174        7.6887999786
  H        15.0094484881        1.6342893840        8.6457775166
  H        14.9833739071        0.4903816118        7.3523200166
  O        12.3107975716        5.8932426671        8.4477023583
  H        11.9883208636        5.7295151127        9.3555311007
  H        12.0904424504        6.9393277121        8.2446678517
  O        19.1738626761        5.8577285027        7.0515309286
  H        18.4196407604        5.7904900213        7.7199736414
  H        19.4433787252        6.8392560475        6.7753609038
  O        21.2079121968        2.6047399889        6.4011479159
  H        22.1984129715        2.7487150821        6.5010928953
  H        21.0090738628        1.6833435877        6.5686891081
  O        17.6776193744        0.4019572027        4.6010189536
  H        17.4524698352       -0.7146966664        4.4733353048
  H        18.3289810290        0.4094983882        5.3504066052
  O        14.8225909882        5.8702090013        7.4834102663
  H        15.7344924103        5.8439822667        7.0200152720
  H        14.6098469485        6.9205828918        7.6775573196
  O        10.8202395652        1.5921051828        5.6509932040
  H        10.8532492688        0.4696023298        5.7770989888
  H        10.4550772297        1.6237757797        4.7615074456
  O        24.2334959763        4.5541993646        9.1672907817
  H        24.0420091664        4.4720783862        8.1703267543
  H        24.8053051036        5.3448676397        9.2149625961
  O         9.4121691863        4.6055066852        7.2029443428
  H         8.9877725241        4.5929959212        8.1234478679
  H         8.5702228744        4.6161423236        6.6111161123
  O        11.6567519538        8.0938743105        6.9342476442
  H        12.0641916184        9.0157030749        6.5803902008
  H        11.8146543789        7.1152050941        6.3647840238
  O        16.4091078272        5.8861994569        5.8195872907
  H        17.3695243636        5.8020547471        5.4386232514
  H        16.0927385988        6.9408917922        5.8568365990
  O        12.8510071588       -0.7931397257        7.9571367365
  H        12.2043955029       -0.8426628375        8.6948941295
  H        13.7382388827       -0.8162501109        8.3856065100
  O        19.4662854622        2.6711086293        9.0890071400
  H        19.1709879311        1.7045347395        9.1624838063
  H        20.3264410142        2.6951110614        9.4706569387
  O        20.2884489903        8.1103492512        5.5109280856
  H        20.4382130655        8.0417311782        4.5363905384
  H        20.3782745415        9.0793399891        5.7133765797
  O        14.5369189634        7.0608183726        2.9571554968
  H        15.1902527891        7.0048050414        2.1968691983
  H        14.3010638508        8.0689831018        2.8208881005
  O        11.1608644947        1.6399216644        8.7773338011
  H        10.5254717065        1.5768685259        9.5667142979
  H        10.6878751610        1.6740890220        7.9186401634
  O        14.2449201622        2.6201157218       11.0413795673
  H        14.1179339650        1.6573598045       11.4095305714
  H        15.1617587652        2.7880237747       11.0794391766
  O        16.1243998378        3.6303952547        9.1053648696
  H        17.0451483064        3.6464172388        9.4572425302
  H        15.7503509910        4.5246386909        9.2381393809
  O        14.2906606097        5.7313057570       10.9374874090
  H        14.1767723847        4.6946888274       11.0290148795
  H        15.1996518369        5.8277760353       11.3329737208
  O        21.4723332152        4.3395753944        9.8431031018
  H        21.3514006424        4.7262086830        8.9545046959
  H        22.4559850932        4.3352988094        9.8051711050
     166
 i =      261, time =       78.300, E =     -1044.3432140974
  C        27.9504309267        5.7106901806        6.2155254030
  O        27.7263807276        7.0116606344        6.5794409899
  O        28.8897044567        4.8967534415        5.8697320682
  C        26.5539215472        4.8342918108        6.4301592886
  H        26.4760646871        3.8805132974        5.8518372204
  H        26.3689086825        4.5845191573        7.5001062541
  C        25.4367198018        5.8679166703        5.9993296636
  H        24.5062039405        5.8790173584        6.6062295458
  H        25.8248431358        6.9125449412        6.2731411392
  C        25.2601066292        5.7469325964        4.5118970040
  H        26.3093912254        5.7716811191        4.2234838750
  C        25.1381355829        6.9422268886        3.0681101728
  O        25.0292851045        8.1341716776        3.0607495761
  O        25.2977575002        5.9521658734        2.2808163077
  C        24.4455793092        4.5122602947        3.9634164798
  H        24.6623919463        4.4308043541        2.9153508265
  H        24.8164866391        3.5983213797        4.4292620361
  C        22.9520422760        4.5810207326        4.2375419040
  H        22.7067711257        5.6613922410        4.1799946869
  C        22.9910212530        4.3709271813        5.8682524540
  O        22.0409764043        4.6856108880        6.6569794277
  O        24.0113519674        3.7087947024        6.3499199662
  C        21.9215505354        3.8041740482        3.3455975615
  H        22.3515942374        3.7715692418        2.3262277495
  H        21.6355139319        2.7503550613        3.6007936986
  C        20.6467563691        4.6903990116        3.2477401841
  H        20.4322057064        4.9758399794        4.2540875907
  C        20.8664996911        5.9177197590        2.3147727305
  O        21.6424935707        5.7778070052        1.2928336959
  O        20.2383968138        6.9968747138        2.6389884752
  C        19.0660003525        4.5680642194        2.6576102645
  H        19.0451623876        4.4285746422        1.5217595785
  H        18.7730092439        5.6976948365        2.8273408853
  C        18.2322632945        3.4925305208        3.3879708565
  H        18.9451036297        2.6791556910        3.2076213158
  C        18.3300490769        3.6386898712        4.8638909965
  O        18.2470042283        4.7752713601        5.2298116538
  O        18.6908694144        2.6719620891        5.6572532556
  C        16.7481592228        3.1553754519        3.1147958494
  H        16.4424700115        2.6429483840        2.2187229784
  H        16.2759360815        2.7534407041        4.1044791282
  C        16.0453108041        4.6265308687        2.9929334042
  H        16.7586289283        5.3769766661        3.3133132968
  C        15.9184768624        4.7315447938        1.4181571257
  O        16.4263952092        5.8058973153        0.8860039924
  O        15.5795209385        3.6483106404        0.8678921205
  C        14.8655621594        4.7184326275        4.0660464057
  H        15.3521606319        4.5513525610        5.0254107729
  H        14.5672234003        5.7754641162        4.1709637388
  C        14.4626154168        1.6350834001        3.4476819905
  O        14.6738662443        1.5743711802        2.2268840527
  O        14.4574741783        1.5941939739        4.6855746190
  C        13.7979454055        3.8210199424        3.4397189955
  H        13.8372060506        4.0227908658        2.3345499506
  C        12.3810551444        3.4935169496        3.8853988190
  H        11.9444034761        2.7616589933        3.1779891258
  H        12.3362689204        2.7949467265        4.7460175873
  C        11.5416718632        4.6264560113        3.4016079770
  H        11.7737568065        4.6135969342        2.3080325203
  C        12.0138493387        5.9339360708        3.9663544911
  O        12.7267961148        5.8858057541        5.1911346184
  O        11.7160800876        7.0374954491        3.5498730125
  C        10.0003706832        4.6948093788        3.4971841432
  H         9.7980199735        4.5693039829        4.5705684924
  H         9.7370163472        5.7604427964        3.3344988124
  C         9.3168526794        3.6564603720        2.5515853561
  H         9.5945671424        2.6716786440        2.9202976971
  C         9.9436601618        3.6670894707        1.0205449169
  O         9.5928038861        2.7266264059        0.2468099692
  O        10.8159174042        4.5657943366        0.7349292435
  C         7.7783872552        3.6448025525        2.6186596919
  H         7.4620330510        4.3430462995        1.8809057419
  H         7.4318560469        2.6955649506        2.1917633842
  C         7.1993498564        3.8932828203        3.9910856228
  H         7.7726964858        3.4183654115        4.8029913928
  C         7.3131399916        5.3852838591        4.1943651992
  O         6.9715742718        5.9120888050        3.1041871407
  O         7.6424631621        5.8408135728        5.3213401481
  C         5.6820856281        3.5925062180        4.1482715345
  H         5.1897887387        4.0655734277        3.2856991788
  H         5.3524275634        4.2620936895        4.9885661825
  C         5.2634207234        2.0240432725        4.3583020015
  H         5.9367053696        1.5544886845        3.6810057891
  C         5.5232325380        1.6427087241        5.8213462465
  O         5.7508630977        2.5887920738        6.6623672587
  O         5.4529849933        0.4149116196        6.0297230332
  C         3.7866347402        1.6135231880        3.7362113897
  H         3.8972828202        1.6032458004        2.6214000863
  H         3.4354864585        0.5056519292        4.0480572913
  C         2.7188034984        2.6968481425        4.0218028937
  H         3.2169552840        3.6575895111        3.8685979998
  C         1.4909100530        2.8299301640        3.0229798461
  O         1.8073980755        3.2497226796        1.8176016182
  O         0.2902019222        2.7434088919        3.3564111854
  C         2.2402703216        2.6483495889        5.4292343398
  H         2.3591728765        1.5944281440        5.8516017535
  H         2.8972662503        3.3205721826        6.0192461051
  H         1.1856785895        2.9246697052        5.5574763716
 Cu        19.9308974674        3.9966848692        6.9526088359
 Pb        13.3826763316        4.1246041971        6.4303212049
  O        20.7716543653        6.9878384395       10.4132984666
  H        20.7188348667        5.9325171779       10.3289672133
  H        20.9876844324        7.0293536509       11.3960619701
  O        18.2892990062        4.8698099358        9.7479977987
  H        19.0376677174        4.5437384050       10.3076572792
  H        18.1366748930        5.7209690386       10.2088821623
  O        15.0817991617        1.5659077050        7.6904498333
  H        15.0114425185        1.6405246822        8.6456395443
  H        14.9776403808        0.4966807784        7.3500711767
  O        12.3110752892        5.8891891619        8.4484280745
  H        11.9926451882        5.7297730336        9.3568583466
  H        12.0875490744        6.9387701730        8.2384751236
  O        19.1712940646        5.8575428143        7.0554173392
  H        18.4068570072        5.7848800113        7.7142172791
  H        19.4379783354        6.8442885197        6.7697064313
  O        21.2084022629        2.6052689013        6.3979138870
  H        22.2017429736        2.7439380977        6.5019589384
  H        21.0064613385        1.6813096523        6.5707278095
  O        17.6738805748        0.4028923366        4.5994643259
  H        17.4550784303       -0.7162951405        4.4722546525
  H        18.3291391020        0.4112051464        5.3351575716
  O        14.8232343885        5.8709981680        7.4828744877
  H        15.7366760560        5.8450711084        7.0146334099
  H        14.6134446472        6.9229248501        7.6749718664
  O        10.8180035345        1.5907236648        5.6541966605
  H        10.8473078492        0.4720440376        5.7832896523
  H        10.4569022248        1.6259233381        4.7613311629
  O        24.2350193459        4.5571363080        9.1674903850
  H        24.0495756410        4.4801727878        8.1652462375
  H        24.8135626568        5.3369237390        9.2142370611
  O         9.4124998924        4.6035507866        7.2061512139
  H         8.9935257775        4.5746936106        8.1251781570
  H         8.5728174563        4.6234475858        6.6104106431
  O        11.6582096858        8.0934501865        6.9365990517
  H        12.0485144403        9.0104617638        6.5784938977
  H        11.8071373308        7.1128042893        6.3708943640
  O        16.4071750550        5.8864796928        5.8201586416
  H        17.3655546310        5.8026664408        5.4337923328
  H        16.0996823468        6.9420206985        5.8578001068
  O        12.8531949506       -0.7929713599        7.9589799856
  H        12.2149038122       -0.8379172444        8.6986630142
  H        13.7400170257       -0.8168892617        8.3763272401
  O        19.4690206725        2.6717766338        9.0886527392
  H        19.1780192376        1.7083319756        9.1731076433
  H        20.3349343739        2.6978136880        9.4751330788
  O        20.2884214761        8.1123770853        5.5120033993
  H        20.4386605381        8.0475555583        4.5450678535
  H        20.3676091325        9.0825235776        5.7141570061
  O        14.5392641866        7.0634032732        2.9532713040
  H        15.1921654746        6.9974063434        2.1941869652
  H        14.3112209759        8.0645127125        2.8204652193
  O        11.1558787164        1.6399716576        8.7762369179
  H        10.5210198678        1.5783134586        9.5644054995
  H        10.6956213301        1.6696801570        7.9188417444
  O        14.2436601424        2.6226333136       11.0436125786
  H        14.1056032106        1.6594646549       11.4104820891
  H        15.1616605271        2.7886986143       11.0872197358
  O        16.1212489708        3.6295453177        9.1050531305
  H        17.0519702190        3.6477304845        9.4513894749
  H        15.7459150251        4.5318546677        9.2390012119
  O        14.2921054258        5.7351817810       10.9423998112
  H        14.1764990225        4.6911895650       11.0245455932
  H        15.2075199492        5.8225179350       11.3316033411
  O        21.4734398561        4.3447698936        9.8431998623
  H        21.3566338035        4.7257893542        8.9518090580
  H        22.4606978264        4.3333979859        9.7976916574
     166
 i =      262, time =       78.600, E =     -1044.3474264139
  C        27.9518625779        5.7113659308        6.2163006033
  O        27.7266571116        7.0115639732        6.5763218448
  O        28.8923006157        4.8936864936        5.8735446236
  C        26.5557010985        4.8308121268        6.4272730704
  H        26.4726941979        3.8775446127        5.8496792447
  H        26.3655178238        4.5815196068        7.5001992460
  C        25.4378559706        5.8710746058        6.0020867607
  H        24.5052076411        5.8764697782        6.6097014347
  H        25.8285678551        6.9087936404        6.2776371067
  C        25.2598743772        5.7482729026        4.5136856984
  H        26.3117793757        5.7702352301        4.2237653391
  C        25.1390321740        6.9390815438        3.0678495818
  O        25.0333102213        8.1324938881        3.0577837101
  O        25.2984244688        5.9483935938        2.2800230605
  C        24.4457412017        4.5133915413        3.9654839620
  H        24.6626139210        4.4305003544        2.9181843355
  H        24.8131926301        3.5908274976        4.4323191293
  C        22.9522652525        4.5822401624        4.2380882381
  H        22.7097001620        5.6610015170        4.1794421163
  C        22.9941173557        4.3713168574        5.8672341208
  O        22.0424431690        4.6830035785        6.6561085414
  O        24.0131747935        3.7107425379        6.3510920847
  C        21.9199585539        3.8066400667        3.3434862689
  H        22.3520502547        3.7855924960        2.3212603978
  H        21.6390039142        2.7508994443        3.5979060547
  C        20.6473215702        4.6933321875        3.2494397167
  H        20.4294575664        4.9742262172        4.2527491922
  C        20.8669551949        5.9199674448        2.3151858540
  O        21.6472352296        5.7785578783        1.2937604367
  O        20.2400167594        6.9995581143        2.6376683293
  C        19.0664212925        4.5638933578        2.6559965159
  H        19.0519024607        4.4212986213        1.5226978339
  H        18.7710189968        5.6922610007        2.8193432147
  C        18.2331695232        3.4950928271        3.3891768253
  H        18.9424744562        2.6793945123        3.2074706491
  C        18.3302841976        3.6361208576        4.8631985738
  O        18.2484606907        4.7757508160        5.2292948489
  O        18.6914836700        2.6732102343        5.6558576112
  C        16.7455711720        3.1585588214        3.1141247597
  H        16.4517115981        2.6411381861        2.2195259396
  H        16.2730029887        2.7560047533        4.0955284551
  C        16.0466351312        4.6294460623        2.9905102375
  H        16.7564605052        5.3814523933        3.3158331972
  C        15.9222853394        4.7295539909        1.4154460008
  O        16.4245531079        5.8058510700        0.8822837225
  O        15.5819000996        3.6438402960        0.8707488761
  C        14.8641345846        4.7198695223        4.0632178398
  H        15.3447436708        4.5505663689        5.0210956704
  H        14.5720199456        5.7742570397        4.1686854564
  C        14.4643171444        1.6337794370        3.4431642635
  O        14.6763592427        1.5784701147        2.2247530883
  O        14.4577796611        1.5929678771        4.6842842984
  C        13.7968308710        3.8213389542        3.4389321474
  H        13.8303180172        4.0326630016        2.3403998323
  C        12.3800632010        3.4920685790        3.8840161405
  H        11.9388315692        2.7573804288        3.1664362404
  H        12.3281052645        2.7881983261        4.7420822821
  C        11.5409607799        4.6255189797        3.4040725109
  H        11.7687839007        4.6214349490        2.3115805119
  C        12.0131937933        5.9330770611        3.9668044117
  O        12.7293290549        5.8844538845        5.1909857390
  O        11.7179353999        7.0383934516        3.5518603982
  C         9.9983288869        4.6931786363        3.4952975311
  H         9.7907764980        4.5712197288        4.5690405837
  H         9.7327107869        5.7678766552        3.3314613031
  C         9.3134730904        3.6571875757        2.5503218337
  H         9.5933060384        2.6705430367        2.9246645905
  C         9.9441087091        3.6656573472        1.0198067500
  O         9.5913928197        2.7246075414        0.2442487250
  O        10.8199001187        4.5646397933        0.7325141191
  C         7.7770165307        3.6436586096        2.6178505565
  H         7.4740463742        4.3515574114        1.8781337307
  H         7.4188706589        2.6928878374        2.1797463647
  C         7.1997491275        3.8931491449        3.9936475584
  H         7.7647175384        3.4163879778        4.7941883464
  C         7.3118498181        5.3841553417        4.1941640414
  O         6.9717987730        5.9099910144        3.1050365885
  O         7.6408083704        5.8397231513        5.3204936601
  C         5.6833287047        3.5892839783        4.1457776781
  H         5.1891932984        4.0668031027        3.2802144896
  H         5.3522836248        4.2579211215        4.9822467220
  C         5.2638956708        2.0214964295        4.3568954998
  H         5.9382183939        1.5539058304        3.6742698354
  C         5.5244997902        1.6416512097        5.8207754322
  O         5.7483684279        2.5884492759        6.6637038988
  O         5.4574158308        0.4145082454        6.0298966232
  C         3.7879564568        1.6132212884        3.7347980669
  H         3.8987694069        1.6044593503        2.6262840337
  H         3.4308172319        0.5011748122        4.0418687793
  C         2.7174139962        2.6957753792        4.0226918294
  H         3.2092693507        3.6612948443        3.8609895644
  C         1.4872435180        2.8269754706        3.0191059077
  O         1.8052539111        3.2482279606        1.8147415663
  O         0.2890742705        2.7420823332        3.3553247295
  C         2.2408777601        2.6441520949        5.4285577534
  H         2.3600833066        1.6015110932        5.8545474014
  H         2.9066637008        3.3145528599        6.0341896442
  H         1.1928864864        2.9217698004        5.5536357709
 Cu        19.9313182330        3.9960319296        6.9528209322
 Pb        13.3827800189        4.1261723154        6.4311639604
  O        20.7714204370        6.9887991037       10.4128174537
  H        20.7308272118        5.9249361659       10.3316969332
  H        20.9789677184        7.0292972948       11.3977976773
  O        18.2867784351        4.8696301497        9.7551150747
  H        19.0280745566        4.5479744494       10.3240114165
  H        18.1393191904        5.7171236381       10.2236981994
  O        15.0824434539        1.5625423818        7.6923093888
  H        15.0125698780        1.6442661579        8.6475554140
  H        14.9712347599        0.5076176222        7.3469734771
  O        12.3108725754        5.8849402262        8.4501750671
  H        11.9978408956        5.7320699251        9.3580354525
  H        12.0865392048        6.9398812249        8.2328852966
  O        19.1686698293        5.8574078001        7.0592742802
  H        18.3939320672        5.7795442561        7.7099417969
  H        19.4332457744        6.8496809647        6.7638180269
  O        21.2096604745        2.6062515874        6.3944701739
  H        22.2045786890        2.7380368959        6.5027462789
  H        21.0030832017        1.6795003764        6.5724602415
  O        17.6697825005        0.4037490304        4.5981535749
  H        17.4599294891       -0.7178734621        4.4706747102
  H        18.3268662099        0.4117469798        5.3184741247
  O        14.8242032295        5.8717522056        7.4826051615
  H        15.7418112164        5.8450597861        7.0113361399
  H        14.6157669842        6.9233166150        7.6724052712
  O        10.8154703601        1.5891184841        5.6572801685
  H        10.8413533285        0.4768223033        5.7882561984
  H        10.4597111097        1.6257323758        4.7610544368
  O        24.2365898384        4.5599031493        9.1679787261
  H        24.0590653329        4.4858968092        8.1636331633
  H        24.8220352677        5.3320265730        9.2086161330
  O         9.4125179592        4.6020784401        7.2096532480
  H         8.9997265437        4.5556424108        8.1259801023
  H         8.5768087499        4.6314132628        6.6103266960
  O        11.6594564712        8.0928942962        6.9391744475
  H        12.0314255091        9.0062445426        6.5762410756
  H        11.7999584212        7.1097275043        6.3746541749
  O        16.4050522466        5.8858440635        5.8210376850
  H        17.3635397397        5.8003109310        5.4304285960
  H        16.1060354397        6.9415629119        5.8576527726
  O        12.8557893682       -0.7929035113        7.9605693506
  H        12.2266884408       -0.8326930787        8.7006023703
  H        13.7405567329       -0.8177354578        8.3674050712
  O        19.4715906152        2.6716739673        9.0879611457
  H        19.1850363922        1.7111378270        9.1824546782
  H        20.3445181266        2.7026011857        9.4788990112
  O        20.2886904494        8.1143682992        5.5131220715
  H        20.4405676317        8.0553622224        4.5551606133
  H        20.3571573115        9.0839838763        5.7186654931
  O        14.5411222560        7.0652352723        2.9500694550
  H        15.1954709098        6.9925870630        2.1891841963
  H        14.3187370394        8.0615598524        2.8192367183
  O        11.1503030171        1.6398759999        8.7747541436
  H        10.5172718935        1.5809760653        9.5621720452
  H        10.7030555437        1.6637540993        7.9185842776
  O        14.2424541519        2.6247951369       11.0455583397
  H        14.0926025275        1.6632087670       11.4102401946
  H        15.1628478947        2.7863471098       11.0968807436
  O        16.1184700864        3.6285182648        9.1047331649
  H        17.0595507963        3.6513837325        9.4456771966
  H        15.7403578206        4.5383168948        9.2379400108
  O        14.2935180965        5.7390464365       10.9467666291
  H        14.1743577837        4.6902797928       11.0234088626
  H        15.2150275000        5.8170738859       11.3326042040
  O        21.4746484125        4.3503193313        9.8440296415
  H        21.3592882485        4.7245810389        8.9473645121
  H        22.4688165041        4.3311115091        9.7912181113
     166
 i =      263, time =       78.900, E =     -1044.3509513867
  C        27.9536026061        5.7124618936        6.2172268569
  O        27.7266206774        7.0114270398        6.5731222456
  O        28.8944328813        4.8903600472        5.8773670509
  C        26.5570047015        4.8279190420        6.4244212509
  H        26.4711412525        3.8731988203        5.8474719801
  H        26.3624926405        4.5773272419        7.4960870172
  C        25.4392683788        5.8740302199        6.0054147925
  H        24.5050238987        5.8732768603        6.6103604506
  H        25.8332462106        6.9050469927        6.2802089658
  C        25.2586739140        5.7501115754        4.5151003309
  H        26.3136271866        5.7668097134        4.2252202475
  C        25.1403458981        6.9360779505        3.0672430660
  O        25.0373701269        8.1309210403        3.0552637284
  O        25.2990756843        5.9448135562        2.2794053488
  C        24.4462498816        4.5151785375        3.9683223387
  H        24.6618774102        4.4301768983        2.9223974112
  H        24.8094938079        3.5853199922        4.4347662491
  C        22.9530688714        4.5838146746        4.2384637684
  H        22.7104677514        5.6615802951        4.1791221239
  C        22.9966316072        4.3718020009        5.8664826435
  O        22.0438478939        4.6806037929        6.6544553528
  O        24.0156506629        3.7126611266        6.3526593077
  C        21.9188664182        3.8089464401        3.3410073388
  H        22.3511556898        3.7993890416        2.3178606508
  H        21.6429799738        2.7502975401        3.5959214981
  C        20.6475719820        4.6965842224        3.2508658711
  H        20.4273190477        4.9718016748        4.2545959269
  C        20.8679364382        5.9221400817        2.3153623796
  O        21.6518328962        5.7788735644        1.2941876462
  O        20.2415164594        7.0026683011        2.6372393715
  C        19.0664361462        4.5598236776        2.6542762514
  H        19.0580394203        4.4154036766        1.5245963371
  H        18.7666065686        5.6908420928        2.8116976909
  C        18.2342449098        3.4970699971        3.3900973606
  H        18.9402581432        2.6789234575        3.2081073193
  C        18.3303554262        3.6338365755        4.8631556075
  O        18.2498756978        4.7760185699        5.2289753046
  O        18.6926812846        2.6745134940        5.6546519990
  C        16.7432062729        3.1616945118        3.1142860122
  H        16.4608832959        2.6375812969        2.2167103917
  H        16.2699926001        2.7583360596        4.0851621426
  C        16.0484534458        4.6320211680        2.9877567797
  H        16.7553596133        5.3885407968        3.3152662206
  C        15.9255042866        4.7280825951        1.4134636217
  O        16.4229062181        5.8053447558        0.8785963391
  O        15.5848320124        3.6392466716        0.8736197902
  C        14.8624129788        4.7205964687        4.0602563365
  H        15.3371162052        4.5502209762        5.0180478752
  H        14.5772707136        5.7739191824        4.1626725969
  C        14.4665592646        1.6326548768        3.4379674737
  O        14.6792266959        1.5824575984        2.2226080202
  O        14.4577232005        1.5919489426        4.6822809531
  C        13.7955412575        3.8218627186        3.4387522986
  H        13.8213580260        4.0443644273        2.3481126723
  C        12.3790147223        3.4905654320        3.8827654737
  H        11.9376091854        2.7516576778        3.1553771441
  H        12.3200257266        2.7824730452        4.7385057764
  C        11.5404716691        4.6251488070        3.4061403896
  H        11.7661306064        4.6302086690        2.3166071672
  C        12.0127086998        5.9321699786        3.9666486150
  O        12.7318939545        5.8836434385        5.1911787961
  O        11.7195477652        7.0387740848        3.5530739788
  C         9.9961652769        4.6916586459        3.4930948645
  H         9.7823739228        4.5753599742        4.5690032997
  H         9.7283228302        5.7737217058        3.3284604936
  C         9.3100485857        3.6575298550        2.5482230462
  H         9.5945068068        2.6672447107        2.9286095956
  C         9.9450690781        3.6648510494        1.0192053711
  O         9.5896118843        2.7223703347        0.2417912267
  O        10.8240589503        4.5634137865        0.7310471418
  C         7.7757122149        3.6416432739        2.6165540006
  H         7.4832461226        4.3601403543        1.8741051528
  H         7.4069798438        2.6928117587        2.1694225493
  C         7.1991463276        3.8924062306        3.9964262067
  H         7.7550394188        3.4150675606        4.7829999733
  C         7.3102569135        5.3830136731        4.1939192923
  O         6.9721380330        5.9079360172        3.1062422659
  O         7.6390700041        5.8390053813        5.3190202755
  C         5.6842290784        3.5859570144        4.1434953155
  H         5.1890021517        4.0691119010        3.2763071227
  H         5.3523032408        4.2528175515        4.9754530683
  C         5.2642864691        2.0186446053        4.3560538316
  H         5.9433111846        1.5544535075        3.6704213016
  C         5.5256435151        1.6407764351        5.8200504040
  O         5.7457922019        2.5881058317        6.6658209388
  O         5.4616988110        0.4139999901        6.0303535166
  C         3.7888945868        1.6134746763        3.7335454207
  H         3.9014940212        1.6085752932        2.6309964778
  H         3.4276570367        0.4970481726        4.0347775451
  C         2.7155057678        2.6942206774        4.0241407685
  H         3.2032240851        3.6638221526        3.8524894522
  C         1.4842312888        2.8236631341        3.0149565625
  O         1.8039126001        3.2457915069        1.8116074728
  O         0.2877254454        2.7411487412        3.3537430773
  C         2.2419076970        2.6404497707        5.4279278427
  H         2.3625041837        1.6120224272        5.8585760809
  H         2.9121452993        3.3076650158        6.0475833041
  H         1.1995229777        2.9172985258        5.5505536243
 Cu        19.9319866724        3.9953193581        6.9531506801
 Pb        13.3829666867        4.1276283692        6.4318501718
  O        20.7713871825        6.9900437545       10.4121329403
  H        20.7429911687        5.9210504611       10.3371555603
  H        20.9718435101        7.0310912210       11.4002927192
  O        18.2845105380        4.8694342103        9.7623956285
  H        19.0174872676        4.5525705840       10.3376959923
  H        18.1381755366        5.7132551610       10.2368149761
  O        15.0833021094        1.5592579058        7.6940473979
  H        15.0125314853        1.6448855272        8.6509132022
  H        14.9637514932        0.5195719861        7.3470014984
  O        12.3105283600        5.8804638578        8.4521923983
  H        12.0018186904        5.7350327657        9.3594828028
  H        12.0864124591        6.9440540025        8.2273109896
  O        19.1661143431        5.8571951475        7.0628968914
  H        18.3839290077        5.7750952167        7.7052308777
  H        19.4265350849        6.8556840149        6.7579341269
  O        21.2110910758        2.6075594431        6.3911556526
  H        22.2057021008        2.7350179458        6.5030648584
  H        20.9998497759        1.6767638500        6.5709853428
  O        17.6656711640        0.4049758479        4.5970394392
  H        17.4670077566       -0.7155981390        4.4684420791
  H        18.3273739236        0.4116220946        5.3056834278
  O        14.8245209657        5.8721763094        7.4826106270
  H        15.7458871693        5.8453264958        7.0079147434
  H        14.6222131601        6.9215459722        7.6670772201
  O        10.8133555685        1.5867525999        5.6602652511
  H        10.8352460644        0.4821649188        5.7920577303
  H        10.4632639140        1.6239158907        4.7588240516
  O        24.2377686413        4.5629475129        9.1682509229
  H        24.0678859907        4.4923648709        8.1617995648
  H        24.8298756783        5.3263600720        9.2041523250
  O         9.4132153916        4.6005216008        7.2131244362
  H         9.0023268028        4.5405453922        8.1228412551
  H         8.5794103288        4.6394217426        6.6109401857
  O        11.6610527291        8.0922144982        6.9415722437
  H        12.0168555458        9.0018854240        6.5757817849
  H        11.7909588311        7.1061366834        6.3800691910
  O        16.4026042732        5.8854023555        5.8213056653
  H        17.3603861779        5.7965755335        5.4291444873
  H        16.1118956337        6.9434123455        5.8597469210
  O        12.8586517862       -0.7928396427        7.9628378408
  H        12.2399205171       -0.8267165006        8.7048729016
  H        13.7422477439       -0.8172570187        8.3605317234
  O        19.4737179904        2.6721379206        9.0873412985
  H        19.1935951969        1.7079005507        9.1911552531
  H        20.3549538345        2.7087894007        9.4823344847
  O        20.2886234831        8.1162983815        5.5149085440
  H        20.4408021187        8.0627962207        4.5658727720
  H        20.3457643441        9.0842376246        5.7235761036
  O        14.5426850014        7.0667324338        2.9467156895
  H        15.2005357475        6.9874967031        2.1831367997
  H        14.3248615029        8.0546898100        2.8163367393
  O        11.1447886611        1.6399394637        8.7730885605
  H        10.5132105230        1.5850990764        9.5583559866
  H        10.7108504375        1.6579566967        7.9183423970
  O        14.2410518994        2.6267685919       11.0479839449
  H        14.0794723786        1.6664723072       11.4116804866
  H        15.1663592094        2.7844827802       11.1045283506
  O        16.1150495061        3.6273075698        9.1043646211
  H        17.0700736225        3.6569445290        9.4396293157
  H        15.7374134957        4.5437615013        9.2390063800
  O        14.2948179210        5.7424657689       10.9508998345
  H        14.1730677940        4.6907289516       11.0231970626
  H        15.2208882398        5.8106075366       11.3324562531
  O        21.4753089994        4.3562383648        9.8450536858
  H        21.3613393208        4.7238858925        8.9443071291
  H        22.4789042644        4.3304805216        9.7864539768
     166
 i =      264, time =       79.200, E =     -1044.3522965794
  C        27.9550535328        5.7138429789        6.2180947828
  O        27.7266169269        7.0117114654        6.5698853856
  O        28.8963587139        4.8879006551        5.8812075357
  C        26.5585568536        4.8252219176        6.4215474521
  H        26.4698710538        3.8687223134        5.8461039106
  H        26.3594812074        4.5730370219        7.4921876330
  C        25.4415195750        5.8758693664        6.0084214297
  H        24.5049692271        5.8694931038        6.6113175040
  H        25.8385155497        6.9018494264        6.2801259036
  C        25.2573357660        5.7521355924        4.5166654663
  H        26.3184694806        5.7639413699        4.2261307951
  C        25.1410907131        6.9334031611        3.0666226231
  O        25.0408078703        8.1290724987        3.0524676155
  O        25.2995877397        5.9407518082        2.2787262889
  C        24.4463826015        4.5169620997        3.9708703723
  H        24.6602585007        4.4324405761        2.9259008087
  H        24.8070767170        3.5785343410        4.4384402943
  C        22.9541169589        4.5839615240        4.2394925582
  H        22.7126151473        5.6609822865        4.1770636775
  C        22.9990345018        4.3717511414        5.8655958847
  O        22.0456943534        4.6780691935        6.6527080333
  O        24.0181463071        3.7149837291        6.3538659554
  C        21.9182313912        3.8115365231        3.3387921649
  H        22.3526299407        3.8118233185        2.3150092184
  H        21.6467876330        2.7524682059        3.5954755934
  C        20.6487119207        4.7000935288        3.2523007206
  H        20.4238767026        4.9719109673        4.2572361425
  C        20.8685132162        5.9245888594        2.3151796921
  O        21.6562382702        5.7792412572        1.2947429163
  O        20.2429205802        7.0060120000        2.6363069741
  C        19.0660638486        4.5559200640        2.6527305671
  H        19.0626205814        4.4097127995        1.5252174625
  H        18.7663221680        5.6875487802        2.8055204859
  C        18.2356736220        3.4993061007        3.3915923913
  H        18.9360147276        2.6789231405        3.2079458157
  C        18.3298277127        3.6312136586        4.8633725742
  O        18.2512636269        4.7759971386        5.2281771888
  O        18.6934201663        2.6756427625        5.6533645692
  C        16.7404702460        3.1650218973        3.1151129588
  H        16.4693953556        2.6332684339        2.2157054232
  H        16.2704256479        2.7604290815        4.0743237803
  C        16.0502014629        4.6342436718        2.9850285533
  H        16.7576758195        5.3954567776        3.3150245147
  C        15.9280830578        4.7259559424        1.4107462011
  O        16.4207390148        5.8047834938        0.8746079749
  O        15.5870538296        3.6344545311        0.8758847899
  C        14.8605329835        4.7213865878        4.0575937679
  H        15.3317557117        4.5521966250        5.0162876320
  H        14.5832802561        5.7716091231        4.1545011418
  C        14.4676419490        1.6324151146        3.4332324929
  O        14.6809548077        1.5864956233        2.2202985888
  O        14.4581321451        1.5911577869        4.6798465603
  C        13.7944828499        3.8228227264        3.4381321689
  H        13.8145452027        4.0578562939        2.3539480542
  C        12.3781993019        3.4890620794        3.8814195874
  H        11.9380910348        2.7446584994        3.1468939677
  H        12.3107519308        2.7756887391        4.7337147107
  C        11.5402535467        4.6242723865        3.4089364229
  H        11.7614129870        4.6369469001        2.3204992970
  C        12.0126104425        5.9313340627        3.9662173833
  O        12.7345192581        5.8829533085        5.1909865091
  O        11.7210409666        7.0386124055        3.5535525602
  C         9.9947071941        4.6896843237        3.4906601271
  H         9.7757149814        4.5802062639        4.5695096395
  H         9.7221786488        5.7792083105        3.3271371462
  C         9.3076410203        3.6581696524        2.5465526440
  H         9.5985730974        2.6670517074        2.9334515597
  C         9.9452346995        3.6638285466        1.0186987288
  O         9.5882261351        2.7206216019        0.2397735574
  O        10.8278742999        4.5623249717        0.7296447677
  C         7.7739154907        3.6400607405        2.6149696318
  H         7.4897899610        4.3683931692        1.8702570416
  H         7.3973894651        2.6926105442        2.1580312159
  C         7.1985940437        3.8918624631        3.9987892814
  H         7.7461815341        3.4112963037        4.7719910129
  C         7.3087230465        5.3824454449        4.1937883024
  O         6.9722330820        5.9053452465        3.1070732819
  O         7.6375226903        5.8386262562        5.3179163505
  C         5.6849127539        3.5829970683        4.1405625735
  H         5.1869815957        4.0698966734        3.2694229003
  H         5.3546366269        4.2490762504        4.9688557579
  C         5.2650539418        2.0158575464        4.3548497875
  H         5.9473138447        1.5537883274        3.6671380707
  C         5.5264792119        1.6404575794        5.8190928692
  O         5.7425731819        2.5877795319        6.6674935913
  O         5.4657493788        0.4135530315        6.0300459288
  C         3.7890553490        1.6144128276        3.7326730745
  H         3.9025819767        1.6109222191        2.6366849580
  H         3.4276396410        0.4887950183        4.0272868536
  C         2.7138661023        2.6920122479        4.0259632373
  H         3.1952042669        3.6694311890        3.8477158075
  C         1.4818326946        2.8206584791        3.0107752624
  O         1.8025584899        3.2434777852        1.8082022056
  O         0.2866659176        2.7399915101        3.3527096885
  C         2.2426897396        2.6370868453        5.4267997697
  H         2.3638181385        1.6217419261        5.8616675223
  H         2.9169028960        3.2992998556        6.0596883015
  H         1.2062816936        2.9161583559        5.5474197790
 Cu        19.9327662512        3.9947344264        6.9534266367
 Pb        13.3832810205        4.1290233762        6.4324847717
  O        20.7717355055        6.9915819848       10.4107269441
  H        20.7543057035        5.9190682929       10.3422545557
  H        20.9633530062        7.0312377006       11.4028475972
  O        18.2825931641        4.8689104935        9.7688125208
  H        19.0048855339        4.5585848185       10.3505524084
  H        18.1370650452        5.7089230381       10.2486275149
  O        15.0844366205        1.5564661528        7.6951530342
  H        15.0127711028        1.6454317847        8.6548365654
  H        14.9573356687        0.5273524666        7.3457311800
  O        12.3104227148        5.8759800382        8.4543257239
  H        12.0043027806        5.7401058905        9.3609358042
  H        12.0886269862        6.9498369902        8.2221436163
  O        19.1641006951        5.8564678547        7.0672992253
  H        18.3756775450        5.7740526763        7.6974259387
  H        19.4227227380        6.8634683966        6.7520702887
  O        21.2124776230        2.6086726981        6.3878189511
  H        22.2064904386        2.7301494587        6.5025353305
  H        20.9994959249        1.6726741144        6.5693524374
  O        17.6622268740        0.4057656386        4.5959651099
  H        17.4725317104       -0.7108929538        4.4650020296
  H        18.3307701410        0.4139014261        5.2928799220
  O        14.8243811969        5.8724193372        7.4821192054
  H        15.7488707870        5.8466457838        7.0041469103
  H        14.6281997208        6.9188870257        7.6609607958
  O        10.8115802765        1.5842402089        5.6634284378
  H        10.8301465220        0.4878393443        5.7961118196
  H        10.4667657375        1.6228607573        4.7532198781
  O        24.2384864020        4.5652760014        9.1687941550
  H        24.0765760206        4.5004567209        8.1599131722
  H        24.8387252047        5.3195118743        9.1999531490
  O         9.4136199959        4.5990775277        7.2160719898
  H         9.0072824626        4.5256948667        8.1202696949
  H         8.5812026004        4.6471790347        6.6141525328
  O        11.6625548752        8.0915990689        6.9442318395
  H        11.9993586136        8.9987353734        6.5762310082
  H        11.7813491055        7.1058327072        6.3833761800
  O        16.4001422169        5.8850661557        5.8218461027
  H        17.3565319391        5.7924309825        5.4275246591
  H        16.1172715810        6.9467644574        5.8601715108
  O        12.8611604670       -0.7922456406        7.9658475968
  H        12.2520463571       -0.8189747490        8.7102095508
  H        13.7469316978       -0.8167563458        8.3545846516
  O        19.4753758511        2.6723962573        9.0868151082
  H        19.2021395745        1.7033974903        9.1996825003
  H        20.3648895057        2.7157037438        9.4846055378
  O        20.2889672592        8.1177743354        5.5167109086
  H        20.4423675003        8.0689687601        4.5741696873
  H        20.3328176414        9.0867898785        5.7279535699
  O        14.5443040451        7.0676090044        2.9435968941
  H        15.2048942398        6.9837214385        2.1759835106
  H        14.3316015173        8.0464768966        2.8120069432
  O        11.1388780021        1.6399378857        8.7715845587
  H        10.5113335305        1.5912409117        9.5510177531
  H        10.7179702702        1.6518946490        7.9183808194
  O        14.2397431245        2.6282040917       11.0505588942
  H        14.0681993786        1.6695617090       11.4134830623
  H        15.1705068914        2.7829032581       11.1119279567
  O        16.1120178026        3.6258683300        9.1037408407
  H        17.0804130818        3.6603697759        9.4346090485
  H        15.7359752951        4.5489713778        9.2405835000
  O        14.2960337465        5.7459342174       10.9551571238
  H        14.1706678942        4.6939587334       11.0219036522
  H        15.2267216891        5.8029366208       11.3352968001
  O        21.4758498015        4.3616208633        9.8464141404
  H        21.3618705829        4.7208368131        8.9391776605
  H        22.4893422679        4.3334799169        9.7802730852
     166
 i =      265, time =       79.500, E =     -1044.3532506628
  C        27.9555857387        5.7152731012        6.2185354047
  O        27.7268712645        7.0116431768        6.5660187962
  O        28.8980445897        4.8850428622        5.8854387987
  C        26.5600357033        4.8237782683        6.4187386647
  H        26.4682623314        3.8678555641        5.8456649778
  H        26.3568740701        4.5717049437        7.4887156851
  C        25.4438786454        5.8778396184        6.0107560877
  H        24.5025354071        5.8633141192        6.6122616258
  H        25.8447904756        6.8987191786        6.2798393224
  C        25.2565199963        5.7548405969        4.5179651333
  H        26.3204848276        5.7620625391        4.2266026629
  C        25.1410076343        6.9306582771        3.0661177229
  O        25.0441831573        8.1275205546        3.0499648632
  O        25.3001068828        5.9366434278        2.2786877337
  C        24.4467337226        4.5188575631        3.9738618460
  H        24.6606558782        4.4349565054        2.9304375718
  H        24.8054878579        3.5725455669        4.4422918691
  C        22.9551509969        4.5850128457        4.2404591107
  H        22.7132493022        5.6602819712        4.1743757482
  C        23.0010631373        4.3715974609        5.8646894410
  O        22.0475837998        4.6755583959        6.6503401892
  O        24.0203040258        3.7174031091        6.3549989573
  C        21.9161710902        3.8141859665        3.3362077401
  H        22.3522243774        3.8250590429        2.3132336312
  H        21.6525049281        2.7561141570        3.5948331979
  C        20.6497608817        4.7033576345        3.2534151914
  H        20.4208629517        4.9731967389        4.2598672709
  C        20.8692782502        5.9271410007        2.3150842355
  O        21.6604109429        5.7794686894        1.2953926660
  O        20.2441234467        7.0097078394        2.6359536425
  C        19.0652810429        4.5523524107        2.6513650296
  H        19.0681734966        4.4014262916        1.5284120399
  H        18.7646074471        5.6814898663        2.7996771883
  C        18.2375639440        3.5009475860        3.3931528191
  H        18.9320801828        2.6748493222        3.2098833316
  C        18.3301587187        3.6288908306        4.8641471729
  O        18.2523114575        4.7761315132        5.2279646477
  O        18.6944284225        2.6765177581        5.6518955841
  C        16.7388097099        3.1682661782        3.1157025434
  H        16.4784569345        2.6296888798        2.2128267139
  H        16.2731865296        2.7619503295        4.0612830885
  C        16.0509073191        4.6368244618        2.9820060528
  H        16.7589315991        5.4029175216        3.3154819165
  C        15.9303419683        4.7237006803        1.4087048805
  O        16.4186597337        5.8044975980        0.8706365794
  O        15.5894587282        3.6293799257        0.8778568807
  C        14.8596638041        4.7212723106        4.0546073046
  H        15.3273478748        4.5549890946        5.0150390687
  H        14.5884320862        5.7695813985        4.1500631915
  C        14.4692471490        1.6321274685        3.4291207197
  O        14.6823532210        1.5909584862        2.2184529714
  O        14.4587479185        1.5906511619        4.6774391433
  C        13.7930611235        3.8237062052        3.4367489153
  H        13.8086022993        4.0691970728        2.3603812082
  C        12.3775981326        3.4872828578        3.8789243331
  H        11.9407004246        2.7351081010        3.1432090387
  H        12.3026889750        2.7704866501        4.7276844923
  C        11.5394397354        4.6240468680        3.4116895812
  H        11.7580803701        4.6419961413        2.3236344707
  C        12.0123713666        5.9301762917        3.9656496177
  O        12.7376239259        5.8822905557        5.1900446125
  O        11.7225452801        7.0382782719        3.5540169290
  C         9.9934462746        4.6871310626        3.4882890521
  H         9.7689104465        4.5839653520        4.5686660904
  H         9.7153888153        5.7853022781        3.3265539138
  C         9.3052503927        3.6589203806        2.5446083648
  H         9.6000427482        2.6698214858        2.9380233298
  C         9.9457756490        3.6629729748        1.0182675273
  O         9.5864115296        2.7190172898        0.2383235896
  O        10.8310822333        4.5615091776        0.7279886714
  C         7.7709210280        3.6386151592        2.6130628500
  H         7.4941398953        4.3780650682        1.8653665501
  H         7.3914644783        2.6922697058        2.1449459171
  C         7.1980484757        3.8911905417        4.0002999554
  H         7.7382076722        3.4075663430        4.7582907889
  C         7.3076437975        5.3824331682        4.1940981207
  O         6.9723216067        5.9020958785        3.1073972895
  O         7.6366298677        5.8382880560        5.3166062783
  C         5.6851959516        3.5804916405        4.1378442938
  H         5.1823612535        4.0691564037        3.2636208384
  H         5.3576193112        4.2469733957        4.9624784905
  C         5.2665657222        2.0131429458        4.3531437190
  H         5.9534076424        1.5547602458        3.6624873447
  C         5.5268015051        1.6399291803        5.8187065839
  O         5.7397169479        2.5883038642        6.6691296707
  O         5.4700279906        0.4131716900        6.0292906930
  C         3.7891892287        1.6150362051        3.7321334917
  H         3.9042273901        1.6123898170        2.6411135756
  H         3.4292475216        0.4796677851        4.0182434913
  C         2.7123568132        2.6901189693        4.0270044281
  H         3.1892574629        3.6766227558        3.8410846222
  C         1.4794633318        2.8169456707        3.0070342487
  O         1.8014861234        3.2408396866        1.8062556798
  O         0.2862386898        2.7392498891        3.3522162508
  C         2.2426638460        2.6342780165        5.4254637663
  H         2.3665364398        1.6289948268        5.8640448205
  H         2.9199564843        3.2908644707        6.0703831104
  H         1.2135810155        2.9140090662        5.5473629477
 Cu        19.9334871252        3.9942414355        6.9537207667
 Pb        13.3834732898        4.1305930623        6.4332499606
  O        20.7723130817        6.9927482084       10.4096439603
  H        20.7668881148        5.9185724632       10.3492976718
  H        20.9542051194        7.0290493447       11.4050542067
  O        18.2803574731        4.8687632561        9.7753646158
  H        18.9933754543        4.5638065568       10.3626670866
  H        18.1353116282        5.7067979341       10.2636345121
  O        15.0851971064        1.5533867311        7.6952790153
  H        15.0124728103        1.6435199497        8.6583826482
  H        14.9527581216        0.5342774040        7.3460821149
  O        12.3105177677        5.8720926521        8.4563562913
  H        12.0066807316        5.7432992292        9.3634609705
  H        12.0917255291        6.9554022983        8.2180171846
  O        19.1624069412        5.8563950569        7.0712197456
  H        18.3684945307        5.7738235720        7.6884819115
  H        19.4165566642        6.8690279523        6.7470662668
  O        21.2130564479        2.6097453544        6.3849116273
  H        22.2055285934        2.7254745126        6.5030922751
  H        20.9981744058        1.6662164298        6.5690015053
  O        17.6582407221        0.4061285918        4.5944769365
  H        17.4777933047       -0.7045905760        4.4603063710
  H        18.3339884700        0.4159257378        5.2808221908
  O        14.8243058029        5.8732757573        7.4828531490
  H        15.7506236659        5.8468750572        7.0037185218
  H        14.6332813903        6.9190073512        7.6551007615
  O        10.8103360369        1.5821632793        5.6670394621
  H        10.8246992516        0.4907411531        5.8014152335
  H        10.4704141233        1.6227298297        4.7479796815
  O        24.2396814943        4.5673672102        9.1690950758
  H        24.0839024206        4.5088217395        8.1614480491
  H        24.8489427910        5.3161152589        9.1991713695
  O         9.4141001084        4.5976776154        7.2190391968
  H         9.0136562076        4.5103685018        8.1162560787
  H         8.5841432460        4.6546617676        6.6182560862
  O        11.6639833128        8.0914346402        6.9466590481
  H        11.9840226409        8.9954619877        6.5757050355
  H        11.7751572173        7.1069059905        6.3861367464
  O        16.3980324672        5.8849633018        5.8231518980
  H        17.3501034243        5.7891915551        5.4279316012
  H        16.1241489246        6.9489458881        5.8622126842
  O        12.8631262629       -0.7917523411        7.9685223715
  H        12.2651237599       -0.8106697462        8.7168908801
  H        13.7549406593       -0.8158693703        8.3498758836
  O        19.4765666883        2.6727000869        9.0859316583
  H        19.2106480606        1.6993866159        9.2116633845
  H        20.3751603975        2.7240082573        9.4867068172
  O        20.2885697898        8.1189277711        5.5188873044
  H        20.4434280806        8.0753716672        4.5804575997
  H        20.3205998899        9.0921871246        5.7318761454
  O        14.5464296864        7.0683905354        2.9404406581
  H        15.2081566491        6.9802368979        2.1707677148
  H        14.3376180309        8.0369864553        2.8105829258
  O        11.1325526656        1.6395212289        8.7701731760
  H        10.5090916499        1.5992992913        9.5478618126
  H        10.7216835129        1.6498970253        7.9155236771
  O        14.2386540687        2.6297959388       11.0529789774
  H        14.0588587835        1.6752722897       11.4167023433
  H        15.1741320508        2.7811671429       11.1214807433
  O        16.1089362265        3.6248255748        9.1033216604
  H        17.0886173808        3.6609578243        9.4288372010
  H        15.7353795146        4.5548694100        9.2430708591
  O        14.2968669928        5.7498193670       10.9590700146
  H        14.1671855232        4.6988930742       11.0179278429
  H        15.2292980273        5.7981483429       11.3371988519
  O        21.4759300169        4.3671914392        9.8477146947
  H        21.3616813098        4.7162955827        8.9340587898
  H        22.4985340917        4.3366838400        9.7749696387
     166
 i =      266, time =       79.800, E =     -1044.3533023120
  C        27.9560495653        5.7168296437        6.2189995930
  O        27.7273039591        7.0117389990        6.5625549589
  O        28.8993477338        4.8816160559        5.8897412515
  C        26.5617569006        4.8222537445        6.4156792766
  H        26.4653595262        3.8658873531        5.8478639915
  H        26.3542476502        4.5686075659        7.4848815607
  C        25.4466698874        5.8793161290        6.0134056079
  H        24.4987819518        5.8600026776        6.6170992016
  H        25.8504165024        6.8952236362        6.2804466888
  C        25.2556359926        5.7573646056        4.5188024459
  H        26.3209257761        5.7605582428        4.2291394660
  C        25.1409139195        6.9279573174        3.0649533359
  O        25.0471636621        8.1261426183        3.0475509391
  O        25.3001557400        5.9325240828        2.2785136400
  C        24.4469523059        4.5202983279        3.9770883018
  H        24.6602771611        4.4375847737        2.9351772331
  H        24.8051568404        3.5688970515        4.4449588192
  C        22.9561467895        4.5854997845        4.2423055556
  H        22.7147255342        5.6611361137        4.1710179798
  C        23.0032409867        4.3718383193        5.8634711338
  O        22.0501316807        4.6736663339        6.6477124759
  O        24.0225511302        3.7194148391        6.3559715258
  C        21.9141094646        3.8173272431        3.3341257302
  H        22.3542401104        3.8377344190        2.3153032144
  H        21.6599842436        2.7589052991        3.5953996172
  C        20.6518348630        4.7067138599        3.2542001937
  H        20.4176117120        4.9758866949        4.2620096835
  C        20.8705752964        5.9302990488        2.3146284212
  O        21.6641374292        5.7803099708        1.2956975134
  O        20.2454852265        7.0134387880        2.6355199866
  C        19.0638933408        4.5486647855        2.6498271088
  H        19.0736762022        4.3959977013        1.5332166785
  H        18.7639572735        5.6744650709        2.7942684588
  C        18.2393417557        3.5025113232        3.3954923256
  H        18.9276975619        2.6699298949        3.2115244229
  C        18.3298905880        3.6270183439        4.8648354801
  O        18.2532157917        4.7755973833        5.2278707250
  O        18.6958959176        2.6775381506        5.6504379655
  C        16.7372119885        3.1716202006        3.1165486889
  H        16.4865255938        2.6275951137        2.2120384640
  H        16.2788258427        2.7633699500        4.0503850299
  C        16.0515332569        4.6389585347        2.9795723668
  H        16.7603429646        5.4121238029        3.3146610697
  C        15.9321910618        4.7218669933        1.4074868211
  O        16.4168061747        5.8039664425        0.8669053674
  O        15.5917636467        3.6246361906        0.8805259702
  C        14.8589927188        4.7201575569        4.0510857371
  H        15.3243337811        4.5591801315        5.0116676439
  H        14.5958365433        5.7702078212        4.1469201485
  C        14.4711416480        1.6324210703        3.4251831780
  O        14.6837025852        1.5953039680        2.2167488595
  O        14.4587421887        1.5898218496        4.6748738613
  C        13.7922630661        3.8248363886        3.4347164948
  H        13.8018849178        4.0769935954        2.3651206458
  C        12.3766468437        3.4860281935        3.8765007983
  H        11.9436746076        2.7234126963        3.1404127782
  H        12.2952021833        2.7653999698        4.7219938513
  C        11.5380977817        4.6234357704        3.4142382216
  H        11.7532972904        4.6446401931        2.3287257175
  C        12.0117657075        5.9295701105        3.9653086646
  O        12.7408447315        5.8815425719        5.1891768981
  O        11.7236961767        7.0379841902        3.5541505089
  C         9.9923035415        4.6844955546        3.4855082126
  H         9.7609683634        4.5883722246        4.5670562716
  H         9.7118332442        5.7897058782        3.3237212414
  C         9.3025783688        3.6597756613        2.5421340289
  H         9.6018378847        2.6707240825        2.9420813636
  C         9.9455059016        3.6624687657        1.0170993320
  O         9.5840510157        2.7174644478        0.2370068979
  O        10.8343194870        4.5608389339        0.7267564316
  C         7.7682791425        3.6370550652        2.6104871419
  H         7.4963058404        4.3887396630        1.8611424760
  H         7.3888643463        2.6949006163        2.1316500518
  C         7.1972937571        3.8912672462        4.0013277503
  H         7.7308978113        3.4033773540        4.7477867813
  C         7.3062613255        5.3820822650        4.1951689148
  O         6.9727881360        5.8980454285        3.1084161030
  O         7.6360052335        5.8378077671        5.3152180852
  C         5.6851404815        3.5779391535        4.1355663709
  H         5.1784626648        4.0693187941        3.2594757555
  H         5.3602333183        4.2452308967        4.9546274093
  C         5.2677082597        2.0097166595        4.3519034631
  H         5.9596877403        1.5550161051        3.6551529892
  C         5.5271088037        1.6390353914        5.8188059021
  O         5.7368121997        2.5889769827        6.6703010002
  O         5.4747407557        0.4130758927        6.0291113650
  C         3.7889625735        1.6150599568        3.7316530425
  H         3.9056759979        1.6124449670        2.6463341737
  H         3.4332811691        0.4716742940        4.0089692797
  C         2.7100048765        2.6878426752        4.0280987561
  H         3.1838920978        3.6830066092        3.8333080292
  C         1.4777351857        2.8134222947        3.0032834369
  O         1.8007450358        3.2386588891        1.8048933752
  O         0.2863725333        2.7377982721        3.3521081480
  C         2.2435493207        2.6324172683        5.4237130807
  H         2.3666693469        1.6365868999        5.8668068642
  H         2.9245280110        3.2803405693        6.0814577279
  H         1.2190173722        2.9119417669        5.5474886899
 Cu        19.9341646720        3.9936387286        6.9541756511
 Pb        13.3835777052        4.1321076016        6.4340932528
  O        20.7720396655        6.9943479200       10.4092061915
  H        20.7799595620        5.9180813118       10.3556061574
  H        20.9469376270        7.0265582655       11.4051572941
  O        18.2786903183        4.8679662208        9.7814883552
  H        18.9803891265        4.5684526854       10.3762405609
  H        18.1334996996        5.7040592438       10.2801126733
  O        15.0856911952        1.5504593710        7.6951690181
  H        15.0141496914        1.6406659116        8.6615421951
  H        14.9467212934        0.5376352565        7.3492701025
  O        12.3111386138        5.8682470915        8.4582385016
  H        12.0099245738        5.7469401508        9.3650293813
  H        12.0947059448        6.9595678555        8.2124937158
  O        19.1605622555        5.8566151912        7.0748853754
  H        18.3606750834        5.7734551301        7.6789184147
  H        19.4083025377        6.8743883872        6.7443954011
  O        21.2136349068        2.6105067504        6.3819102012
  H        22.2046890562        2.7193380684        6.5034383600
  H        20.9949193097        1.6610356542        6.5701248597
  O        17.6538458958        0.4066664723        4.5928125001
  H        17.4822177139       -0.6945861646        4.4551023959
  H        18.3373293024        0.4150494222        5.2689691402
  O        14.8244672557        5.8745106818        7.4839426681
  H        15.7549060150        5.8465989411        7.0052852178
  H        14.6389046956        6.9209881687        7.6483400378
  O        10.8086590146        1.5804216383        5.6707666524
  H        10.8190296652        0.4948428871        5.8072377321
  H        10.4749815726        1.6240607607        4.7426348187
  O        24.2404705500        4.5693842403        9.1696566502
  H        24.0911282117        4.5137524104        8.1630907477
  H        24.8581443029        5.3142323626        9.1996892134
  O         9.4148451121        4.5964608054        7.2221217717
  H         9.0198117854        4.4950892593        8.1124976004
  H         8.5871924847        4.6597952302        6.6239631967
  O        11.6655504290        8.0909268653        6.9494057395
  H        11.9678301260        8.9896808156        6.5734449525
  H        11.7669848291        7.1109825347        6.3880813999
  O        16.3961299986        5.8848475783        5.8243590631
  H        17.3447016990        5.7852764925        5.4279659763
  H        16.1316597412        6.9501319441        5.8659407320
  O        12.8651673076       -0.7917655971        7.9711920659
  H        12.2775301739       -0.8040103086        8.7257361242
  H        13.7641645642       -0.8146183504        8.3446421467
  O        19.4780557268        2.6727040386        9.0850608437
  H        19.2188003435        1.6952445636        9.2229647544
  H        20.3854194253        2.7307948009        9.4884641722
  O        20.2880238732        8.1206233627        5.5204412393
  H        20.4441179167        8.0814267543        4.5838272012
  H        20.3080141086        9.0962046835        5.7349029072
  O        14.5485832864        7.0685317134        2.9369198508
  H        15.2108909578        6.9772414358        2.1660151467
  H        14.3408815563        8.0302547016        2.8081658495
  O        11.1260650840        1.6396698629        8.7683874045
  H        10.5053037392        1.6095369542        9.5422873466
  H        10.7212689856        1.6460901058        7.9114952822
  O        14.2369747241        2.6313157616       11.0554693568
  H        14.0501718155        1.6805899692       11.4196809058
  H        15.1803168699        2.7798398292       11.1311074693
  O        16.1061217814        3.6238528442        9.1029429328
  H        17.0946068180        3.6635127463        9.4233173968
  H        15.7369979980        4.5618374763        9.2474368026
  O        14.2978473809        5.7541520147       10.9633527620
  H        14.1651927956        4.7050947628       11.0128865311
  H        15.2314531425        5.7957528554       11.3386038697
  O        21.4759987447        4.3724995179        9.8488519284
  H        21.3644645144        4.7132296190        8.9284478329
  H        22.5053238273        4.3382443607        9.7678050844
     166
 i =      267, time =       80.100, E =     -1044.3525649872
  C        27.9561924538        5.7181327723        6.2195957897
  O        27.7282405701        7.0114674139        6.5587394283
  O        28.9010071983        4.8783378128        5.8937007138
  C        26.5638932095        4.8210401011        6.4134922442
  H        26.4639965255        3.8644238165        5.8470072116
  H        26.3544998284        4.5662646726        7.4796346220
  C        25.4486595681        5.8805424715        6.0152033811
  H        24.4970328305        5.8566950108        6.6204725809
  H        25.8558841180        6.8918867202        6.2809275828
  C        25.2550912233        5.7598721575        4.5204946234
  H        26.3194725384        5.7586645729        4.2314521498
  C        25.1409459210        6.9255273913        3.0640231166
  O        25.0508273839        8.1245023537        3.0452568388
  O        25.3002366095        5.9283052397        2.2784868049
  C        24.4474216391        4.5219588695        3.9797355364
  H        24.6601386201        4.4404231481        2.9406339676
  H        24.8049403783        3.5664229137        4.4460247980
  C        22.9579733056        4.5860889787        4.2442009326
  H        22.7162874507        5.6625980428        4.1699209319
  C        23.0059691245        4.3724275156        5.8632201966
  O        22.0524916767        4.6717027375        6.6451884020
  O        24.0248125892        3.7214506612        6.3568460261
  C        21.9122337472        3.8210053779        3.3321953321
  H        22.3593639296        3.8471844208        2.3161010720
  H        21.6685834303        2.7628528668        3.5968012246
  C        20.6535517894        4.7096152839        3.2548498715
  H        20.4128924414        4.9800906394        4.2651880501
  C        20.8723284988        5.9331878609        2.3145482183
  O        21.6678356315        5.7819580699        1.2958663590
  O        20.2468356680        7.0169894085        2.6354878128
  C        19.0626805102        4.5446280381        2.6485073983
  H        19.0773834584        4.3942176554        1.5400539658
  H        18.7643972812        5.6676665780        2.7856937167
  C        18.2413013589        3.5043626403        3.3978039394
  H        18.9246556827        2.6652291073        3.2133016053
  C        18.3299820260        3.6254278281        4.8650108991
  O        18.2542046174        4.7752461348        5.2279981370
  O        18.6976693721        2.6785535899        5.6488797657
  C        16.7360822386        3.1751483774        3.1170972704
  H        16.4942957410        2.6274417693        2.2133494800
  H        16.2833374391        2.7626324130        4.0432063449
  C        16.0519638533        4.6410253307        2.9777453464
  H        16.7598246392        5.4216784165        3.3127493473
  C        15.9350016152        4.7197031489        1.4062074608
  O        16.4149832139        5.8039669001        0.8637997912
  O        15.5945300924        3.6202619604        0.8830278897
  C        14.8586612285        4.7185299009        4.0474629948
  H        15.3222367263        4.5630630685        5.0078977134
  H        14.6021112641        5.7735197838        4.1443223965
  C        14.4731445143        1.6326521264        3.4217930989
  O        14.6844379154        1.5991986223        2.2142485817
  O        14.4585255271        1.5893274224        4.6725284897
  C        13.7903914609        3.8256752184        3.4321715650
  H        13.7964472049        4.0857615086        2.3714185380
  C        12.3752666376        3.4850536103        3.8736200686
  H        11.9467054765        2.7092065895        3.1365794577
  H        12.2877007806        2.7598029307        4.7176116127
  C        11.5364060756        4.6228283611        3.4159370050
  H        11.7484637232        4.6475329043        2.3327074772
  C        12.0110646287        5.9288655790        3.9652657786
  O        12.7435997927        5.8797057280        5.1888733438
  O        11.7245731389        7.0376694976        3.5543784875
  C         9.9914762025        4.6814393911        3.4836131618
  H         9.7508693695        4.5944594595        4.5617031814
  H         9.7058448523        5.7928617325        3.3213579499
  C         9.2996932522        3.6608489475        2.5401663648
  H         9.6054909513        2.6726427041        2.9445477674
  C         9.9453857939        3.6628844198        1.0162181314
  O         9.5815365016        2.7160070629        0.2362131710
  O        10.8374157456        4.5602490531        0.7259062480
  C         7.7656471094        3.6353481838        2.6090020321
  H         7.4996792283        4.4006716073        1.8572456816
  H         7.3857078289        2.6965318280        2.1203204464
  C         7.1967573728        3.8921553668        4.0023048088
  H         7.7265484830        3.3974867458        4.7400695290
  C         7.3047485956        5.3807243570        4.1956003735
  O         6.9729783988        5.8944521784        3.1095385540
  O         7.6345322456        5.8372379549        5.3140359305
  C         5.6854617178        3.5747396701        4.1332940055
  H         5.1756828560        4.0713028519        3.2558613888
  H         5.3637024654        4.2430963585        4.9460523404
  C         5.2687185897        2.0059534883        4.3509493977
  H         5.9649613273        1.5559278943        3.6497210518
  C         5.5274011710        1.6385014883        5.8190758769
  O         5.7341602588        2.5899195274        6.6717331366
  O         5.4784334783        0.4129985785        6.0290779716
  C         3.7887304333        1.6153003304        3.7313622910
  H         3.9077019950        1.6113361605        2.6528077861
  H         3.4377204875        0.4633376882        4.0000678413
  C         2.7070080250        2.6864089485        4.0287028229
  H         3.1786489972        3.6897960267        3.8227197048
  C         1.4754824154        2.8095935876        2.9995380210
  O         1.7999364094        3.2369129383        1.8034300950
  O         0.2867347021        2.7355028432        3.3513274038
  C         2.2445608292        2.6309608554        5.4211718449
  H         2.3674798520        1.6418102273        5.8709042795
  H         2.9296187024        3.2674617499        6.0933445222
  H         1.2224552849        2.9085436112        5.5474027777
 Cu        19.9350759031        3.9926978020        6.9546816311
 Pb        13.3836583099        4.1336598663        6.4347934890
  O        20.7718597030        6.9963478128       10.4083405559
  H        20.7907415876        5.9165132416       10.3629530650
  H        20.9381320183        7.0269886842       11.4042576787
  O        18.2769475772        4.8670583216        9.7883078609
  H        18.9701549467        4.5717187248       10.3907905581
  H        18.1331229837        5.7003860568       10.2970064718
  O        15.0863642308        1.5475359985        7.6949385022
  H        15.0178219259        1.6371627571        8.6672208080
  H        14.9435635257        0.5413121596        7.3514695951
  O        12.3113363372        5.8649300337        8.4599344962
  H        12.0147283439        5.7496913916        9.3658964909
  H        12.0977118074        6.9617154969        8.2096129914
  O        19.1585897654        5.8567278199        7.0789612638
  H        18.3524098138        5.7733451534        7.6680018515
  H        19.4006394099        6.8789283583        6.7430156249
  O        21.2144501454        2.6107337345        6.3779253153
  H        22.2027578528        2.7133819099        6.5035194321
  H        20.9930767189        1.6569356269        6.5693693285
  O        17.6492960631        0.4070598667        4.5914174940
  H        17.4861751135       -0.6847852779        4.4487040062
  H        18.3406399691        0.4129009301        5.2610658707
  O        14.8247849495        5.8761950745        7.4850402263
  H        15.7571707482        5.8452261192        7.0078041414
  H        14.6452807066        6.9249645558        7.6436658879
  O        10.8074016909        1.5785564876        5.6743433624
  H        10.8123176903        0.4986850832        5.8105085880
  H        10.4792338620        1.6230382690        4.7366684997
  O        24.2414204874        4.5713090798        9.1702383809
  H        24.0969211287        4.5192879253        8.1657442795
  H        24.8691500823        5.3127955379        9.1996109598
  O         9.4155399114        4.5948244694        7.2255043590
  H         9.0274950236        4.4801650533        8.1084887457
  H         8.5905593961        4.6645378417        6.6312883435
  O        11.6677890029        8.0903192955        6.9521513599
  H        11.9492654720        8.9840294439        6.5683720870
  H        11.7596093051        7.1161751685        6.3884316606
  O        16.3937866617        5.8840748782        5.8257398045
  H        17.3409471721        5.7823222973        5.4274845621
  H        16.1390963283        6.9500240310        5.8697681350
  O        12.8678942654       -0.7925950286        7.9743781024
  H        12.2871404438       -0.7994874476        8.7372879624
  H        13.7719392958       -0.8121799538        8.3397692884
  O        19.4796008275        2.6726002067        9.0840987370
  H        19.2280528090        1.6910181333        9.2334608167
  H        20.3941504048        2.7362500828        9.4907757279
  O        20.2872805118        8.1217266508        5.5216093690
  H        20.4470507777        8.0851768560        4.5836219459
  H        20.2935943033        9.0972016690        5.7390765922
  O        14.5506340638        7.0683689964        2.9334076064
  H        15.2129971240        6.9744467810        2.1594153345
  H        14.3439831487        8.0254355438        2.8085586595
  O        11.1196158442        1.6398066758        8.7664676566
  H        10.5008836286        1.6185812034        9.5354070312
  H        10.7201593015        1.6435000596        7.9069839773
  O        14.2355143562        2.6335334608       11.0576078716
  H        14.0414839962        1.6873186939       11.4218974199
  H        15.1850031092        2.7771543610       11.1393383899
  O        16.1040550730        3.6230697590        9.1025007446
  H        17.0956650840        3.6664331537        9.4192237902
  H        15.7389404551        4.5672438601        9.2524502114
  O        14.2987811452        5.7586670380       10.9675941073
  H        14.1606712775        4.7144767618       11.0072312888
  H        15.2331646597        5.7955993587       11.3402227874
  O        21.4761515500        4.3777009991        9.8499082476
  H        21.3686106542        4.7119713348        8.9242148845
  H        22.5117005376        4.3387304885        9.7637194126
     166
 i =      268, time =       80.400, E =     -1044.3538457795
  C        27.9565306052        5.7199444097        6.2206587801
  O        27.7293054520        7.0107303526        6.5540174802
  O        28.9018707620        4.8755476528        5.8972564179
  C        26.5659755947        4.8202985269        6.4110997649
  H        26.4620141407        3.8651973537        5.8479907646
  H        26.3555277039        4.5640025659        7.4733685322
  C        25.4506816635        5.8814947320        6.0163082833
  H        24.4946752753        5.8543683424        6.6222061696
  H        25.8615601766        6.8917388853        6.2792661946
  C        25.2546003119        5.7618935704        4.5221331479
  H        26.3184627875        5.7533288140        4.2347009498
  C        25.1397771525        6.9235357523        3.0629103885
  O        25.0540827397        8.1229586679        3.0429173530
  O        25.3003798153        5.9243703650        2.2783959043
  C        24.4473414741        4.5233426592        3.9829489298
  H        24.6594096200        4.4442836340        2.9471155690
  H        24.8052979742        3.5652832997        4.4473025125
  C        22.9602238279        4.5861418472        4.2463439998
  H        22.7164215453        5.6649158418        4.1710884788
  C        23.0078671952        4.3735499277        5.8625022673
  O        22.0552739623        4.6691738318        6.6426889158
  O        24.0270968431        3.7236155912        6.3573292013
  C        21.9105264500        3.8245696262        3.3295960982
  H        22.3646161293        3.8591459627        2.3200665743
  H        21.6761344367        2.7683090221        3.5982769274
  C        20.6552724698        4.7130820943        3.2556246547
  H        20.4070367501        4.9856443834        4.2672678322
  C        20.8729127014        5.9357045336        2.3144376364
  O        21.6709090921        5.7828480825        1.2954253264
  O        20.2478836486        7.0205931228        2.6365331603
  C        19.0614115013        4.5408641084        2.6469987637
  H        19.0792030047        4.3922330214        1.5452529973
  H        18.7622569282        5.6597287362        2.7759890440
  C        18.2433540758        3.5055396772        3.3998604674
  H        18.9216681708        2.6582695902        3.2150084020
  C        18.3297017866        3.6235297569        4.8644937201
  O        18.2555823494        4.7743361984        5.2275275525
  O        18.6996559825        2.6798197759        5.6476568474
  C        16.7352747991        3.1782290599        3.1180551719
  H        16.5024503656        2.6282397511        2.2150039685
  H        16.2871847080        2.7591562045        4.0358911463
  C        16.0531624214        4.6432601663        2.9763277015
  H        16.7593655512        5.4298167398        3.3110542487
  C        15.9374652801        4.7169018675        1.4047011764
  O        16.4130106366        5.8044401509        0.8603120450
  O        15.5973530110        3.6163807263        0.8858144456
  C        14.8580445225        4.7162213973        4.0430628825
  H        15.3198555677        4.5655605472        5.0059186107
  H        14.6067687448        5.7745765820        4.1406858753
  C        14.4752079679        1.6329584655        3.4182544708
  O        14.6851540609        1.6032010273        2.2116252240
  O        14.4583769829        1.5896460365        4.6704420573
  C        13.7886127049        3.8270598953        3.4292097673
  H        13.7906359993        4.0937581571        2.3769987122
  C        12.3737880491        3.4834622717        3.8714117370
  H        11.9505641623        2.6956009865        3.1340269625
  H        12.2803457003        2.7551166065        4.7135384913
  C        11.5345592358        4.6227803705        3.4176238327
  H        11.7467636567        4.6521035655        2.3345735965
  C        12.0113979808        5.9285409342        3.9652639389
  O        12.7467293598        5.8773327955        5.1888675909
  O        11.7258800720        7.0369654423        3.5548034491
  C         9.9901221397        4.6785979631        3.4807166234
  H         9.7416125354        4.5978990847        4.5593935308
  H         9.7017408325        5.7927570406        3.3180853706
  C         9.2966425516        3.6616540605        2.5379786265
  H         9.6103110972        2.6756854626        2.9438930431
  C         9.9457581820        3.6629088990        1.0162388471
  O         9.5800898531        2.7145051318        0.2351128654
  O        10.8403862027        4.5601273019        0.7255753015
  C         7.7629967304        3.6337381257        2.6068682171
  H         7.5005591090        4.4144943929        1.8564051427
  H         7.3807707376        2.6986925157        2.1105717001
  C         7.1963649705        3.8934654176        4.0028519125
  H         7.7231091291        3.3898559992        4.7374896467
  C         7.3027008109        5.3793755943        4.1965572548
  O         6.9727153826        5.8910801268        3.1109261108
  O         7.6334497926        5.8367826276        5.3124373823
  C         5.6850169965        3.5718117783        4.1303188158
  H         5.1754939427        4.0746749343        3.2523925560
  H         5.3658209833        4.2406283369        4.9378445340
  C         5.2687606628        2.0019349696        4.3504162447
  H         5.9703919791        1.5579186428        3.6441640704
  C         5.5278630255        1.6383483174        5.8194407094
  O         5.7323430751        2.5909204107        6.6734693534
  O         5.4824801582        0.4134084001        6.0290254484
  C         3.7877104164        1.6156357071        3.7311551029
  H         3.9077782938        1.6090538609        2.6605652102
  H         3.4432713900        0.4560022786        3.9900776954
  C         2.7043507094        2.6848808844        4.0283835617
  H         3.1726980867        3.6950409204        3.8123329889
  C         1.4737827251        2.8062196851        2.9954215648
  O         1.7998421382        3.2347074790        1.8025810557
  O         0.2865216861        2.7332367484        3.3509621911
  C         2.2458674502        2.6293302437        5.4192632132
  H         2.3667228357        1.6461066453        5.8754652248
  H         2.9330835604        3.2549908282        6.1041462609
  H         1.2258030211        2.9040966912        5.5445368776
 Cu        19.9358269895        3.9920133855        6.9550560628
 Pb        13.3838717123        4.1352387091        6.4353042512
  O        20.7721880361        6.9982145167       10.4081469807
  H        20.8011388494        5.9164836910       10.3700065984
  H        20.9298475467        7.0292856363       11.4041545754
  O        18.2749260097        4.8655324832        9.7953285347
  H        18.9596337491        4.5709087033       10.4025037935
  H        18.1332584476        5.6981335996       10.3137375372
  O        15.0870416933        1.5446414099        7.6944754751
  H        15.0216143216        1.6336681164        8.6712765300
  H        14.9388363221        0.5432251568        7.3542809492
  O        12.3113238214        5.8622611148        8.4614685656
  H        12.0213082781        5.7515230677        9.3685297278
  H        12.1022453961        6.9653153231        8.2067906753
  O        19.1564809842        5.8570853145        7.0827191060
  H        18.3462029178        5.7748770585        7.6604693507
  H        19.3948950337        6.8836976305        6.7415613878
  O        21.2155822206        2.6113116269        6.3742646102
  H        22.1999938822        2.7066805591        6.5042007584
  H        20.9893159497        1.6503092132        6.5679271065
  O        17.6444945277        0.4075730414        4.5898462963
  H        17.4884288137       -0.6782366100        4.4416159354
  H        18.3461777976        0.4099393679        5.2548696973
  O        14.8245655238        5.8776621629        7.4865553820
  H        15.7572807171        5.8443551222        7.0109135479
  H        14.6511765275        6.9286249354        7.6378254830
  O        10.8061715691        1.5762710458        5.6775827915
  H        10.8053279562        0.5042523374        5.8120974699
  H        10.4846667662        1.6221529899        4.7309189810
  O        24.2421468211        4.5738803190        9.1706101023
  H        24.1017740075        4.5225680786        8.1688204807
  H        24.8813101366        5.3115995709        9.2016700798
  O         9.4168263057        4.5931738782        7.2280230520
  H         9.0342228772        4.4661060894        8.1038106687
  H         8.5960130406        4.6701545372        6.6385419221
  O        11.6698624208        8.0892880512        6.9550981000
  H        11.9320752030        8.9823279786        6.5655779373
  H        11.7540714607        7.1215390589        6.3901670933
  O        16.3909266837        5.8832764092        5.8269688467
  H        17.3364850743        5.7780965516        5.4255048625
  H        16.1491147308        6.9464508613        5.8741851892
  O        12.8708295408       -0.7933492215        7.9774464442
  H        12.2960470030       -0.7961993736        8.7501657411
  H        13.7830194942       -0.8074718225        8.3370973352
  O        19.4811308848        2.6722865739        9.0836711323
  H        19.2383179706        1.6837288281        9.2420119951
  H        20.4000313139        2.7396720047        9.4892740809
  O        20.2870121427        8.1225744565        5.5228928472
  H        20.4507591197        8.0885950639        4.5803547795
  H        20.2821968899        9.0955491487        5.7434557894
  O        14.5529671091        7.0674326743        2.9298425911
  H        15.2158688456        6.9735151744        2.1541987493
  H        14.3460672008        8.0227090150        2.8094332728
  O        11.1137341826        1.6402068898        8.7641801697
  H        10.4973029097        1.6285159976        9.5271092325
  H        10.7181949941        1.6413000306        7.9010691422
  O        14.2345274239        2.6364863996       11.0597781810
  H        14.0326931393        1.6939543221       11.4238522047
  H        15.1900387566        2.7737338209       11.1472706361
  O        16.1025614449        3.6229588900        9.1013970850
  H        17.0941241747        3.6690289254        9.4152631544
  H        15.7402965255        4.5693192061        9.2575396404
  O        14.2996662668        5.7632737589       10.9720258281
  H        14.1585467155        4.7274701885       11.0046740331
  H        15.2325093021        5.7951442151       11.3412168310
  O        21.4764583133        4.3827670941        9.8504438090
  H        21.3726810804        4.7120391100        8.9214787513
  H        22.5155068065        4.3392373920        9.7620624943
     166
 i =      269, time =       80.700, E =     -1044.3555209002
  C        27.9577385936        5.7215473807        6.2221709763
  O        27.7307364855        7.0102167723        6.5488279014
  O        28.9028890289        4.8725934470        5.9006968559
  C        26.5677830418        4.8195642527        6.4087041112
  H        26.4619324985        3.8679291298        5.8501950720
  H        26.3601054845        4.5613614093        7.4667801146
  C        25.4524953168        5.8828483825        6.0173085365
  H        24.4941917663        5.8526055468        6.6253050817
  H        25.8671146843        6.8922125302        6.2780849986
  C        25.2540105507        5.7638663091        4.5244534569
  H        26.3162622797        5.7469368585        4.2364586934
  C        25.1381623302        6.9210241995        3.0611810964
  O        25.0574453506        8.1217813536        3.0407566980
  O        25.3008687411        5.9196871432        2.2783649184
  C        24.4474999875        4.5240935802        3.9872077110
  H        24.6598369080        4.4473336548        2.9505005770
  H        24.8070009076        3.5647141724        4.4473650842
  C        22.9624598518        4.5865504663        4.2492019263
  H        22.7158477177        5.6686605713        4.1702189818
  C        23.0097301096        4.3746903236        5.8617994600
  O        22.0571762502        4.6668731529        6.6408333332
  O        24.0295481621        3.7259971309        6.3580376022
  C        21.9088487752        3.8282575255        3.3271091929
  H        22.3685954515        3.8687581379        2.3218142710
  H        21.6837143822        2.7717203866        3.6030274631
  C        20.6569815589        4.7164392229        3.2566873220
  H        20.4022503732        4.9907776101        4.2695276093
  C        20.8734644890        5.9378192887        2.3145453007
  O        21.6734705141        5.7841017679        1.2953812663
  O        20.2484453131        7.0239223708        2.6375797812
  C        19.0611906130        4.5374530640        2.6456785354
  H        19.0789223181        4.3916995537        1.5516173949
  H        18.7624059046        5.6521083516        2.7628199702
  C        18.2452198561        3.5057210849        3.4019046942
  H        18.9189240308        2.6545200386        3.2150002972
  C        18.3303987278        3.6219845548        4.8633858447
  O        18.2575488614        4.7736520322        5.2266714952
  O        18.7017053596        2.6812529971        5.6455844738
  C        16.7345845391        3.1819429289        3.1195353110
  H        16.5105769913        2.6306640478        2.2149817961
  H        16.2898466287        2.7545009316        4.0274600667
  C        16.0540238121        4.6451088069        2.9751718496
  H        16.7575900292        5.4379509099        3.3112367189
  C        15.9405938425        4.7142222122        1.4032931706
  O        16.4109797029        5.8053613181        0.8559630690
  O        15.6002806262        3.6123535955        0.8890540753
  C        14.8574349067        4.7137325279        4.0388293301
  H        15.3185056408        4.5671177043        5.0037676956
  H        14.6126588492        5.7750555418        4.1352625252
  C        14.4769182391        1.6336579401        3.4149257155
  O        14.6857160760        1.6067218967        2.2088793480
  O        14.4579941062        1.5891949362        4.6679621944
  C        13.7872011112        3.8278771542        3.4253810185
  H        13.7842731717        4.1016583117        2.3826685064
  C        12.3725162866        3.4820361675        3.8698166683
  H        11.9551295792        2.6840338139        3.1338542492
  H        12.2744152870        2.7533454647        4.7103974830
  C        11.5328698554        4.6225567138        3.4197058115
  H        11.7442860972        4.6590583151        2.3356400928
  C        12.0123134196        5.9278287246        3.9665555163
  O        12.7489852099        5.8747764356        5.1891022974
  O        11.7277375571        7.0362744549        3.5552556574
  C         9.9889584083        4.6751156922        3.4783153458
  H         9.7303839982        4.5993686427        4.5569117019
  H         9.6982335756        5.7901320938        3.3165319354
  C         9.2936128448        3.6621884391        2.5358051996
  H         9.6149402327        2.6757479724        2.9417475481
  C         9.9465046902        3.6632347546        1.0157590275
  O         9.5785885758        2.7128906697        0.2333132332
  O        10.8433734265        4.5599956608        0.7257907468
  C         7.7611269538        3.6324474254        2.6053026414
  H         7.5017766742        4.4298880255        1.8559068501
  H         7.3760428125        2.7011329597        2.0987517880
  C         7.1962623706        3.8942635435        4.0027631472
  H         7.7204931027        3.3807377667        4.7359593903
  C         7.3009597030        5.3782879784        4.1972064520
  O         6.9730679214        5.8873244437        3.1125040195
  O         7.6329160008        5.8364484909        5.3105212416
  C         5.6849576386        3.5692601560        4.1273088387
  H         5.1772313385        4.0779372441        3.2498429911
  H         5.3681678525        4.2391307355        4.9295122371
  C         5.2687912774        1.9982206320        4.3506700016
  H         5.9755386291        1.5578222427        3.6382914627
  C         5.5279608811        1.6379934470        5.8191516704
  O         5.7302133474        2.5917913595        6.6746981573
  O         5.4859791468        0.4136764580        6.0289716638
  C         3.7875308584        1.6153815842        3.7308663930
  H         3.9096772688        1.6056197036        2.6650658458
  H         3.4478623902        0.4515862912        3.9797015346
  C         2.7018948399        2.6833297440        4.0272796008
  H         3.1649233116        3.6988418803        3.8046557945
  C         1.4725509795        2.8024500232        2.9916087510
  O         1.7992515990        3.2319007002        1.8019542487
  O         0.2859367638        2.7304110614        3.3505092316
  C         2.2476470121        2.6280791685        5.4173229211
  H         2.3657956870        1.6475387725        5.8798934212
  H         2.9360420440        3.2406377755        6.1138275515
  H         1.2294567962        2.8982177003        5.5417371190
 Cu        19.9365363991        3.9912939585        6.9554819423
 Pb        13.3841625746        4.1369599540        6.4357116585
  O        20.7723434716        6.9993821868       10.4076444883
  H        20.8114242851        5.9187056181       10.3760152945
  H        20.9230991827        7.0290602785       11.4020908854
  O        18.2728381059        4.8642264001        9.8028891495
  H        18.9504780649        4.5718199584       10.4132361250
  H        18.1350823588        5.6954666162       10.3321035741
  O        15.0882497813        1.5424594030        7.6945323702
  H        15.0256662400        1.6307799826        8.6734625280
  H        14.9328145531        0.5414094651        7.3598886729
  O        12.3111546310        5.8589817107        8.4620965453
  H        12.0274360433        5.7526301303        9.3718420133
  H        12.1052259516        6.9666079216        8.2055864179
  O        19.1547833775        5.8570025135        7.0867865939
  H        18.3389071507        5.7776057676        7.6534402183
  H        19.3884350617        6.8881134112        6.7408622907
  O        21.2165312939        2.6115254082        6.3709478479
  H        22.1978858046        2.7019184492        6.5047366002
  H        20.9875087684        1.6455897573        6.5673421741
  O        17.6393122220        0.4078553721        4.5879296197
  H        17.4905926324       -0.6736203610        4.4362086467
  H        18.3524663133        0.4081870124        5.2476650989
  O        14.8242447260        5.8790003486        7.4881908532
  H        15.7568984711        5.8419918216        7.0116153543
  H        14.6591157563        6.9304089901        7.6324994852
  O        10.8054946638        1.5743603058        5.6807164077
  H        10.7980136491        0.5116125192        5.8160288329
  H        10.4877657973        1.6208837675        4.7275424431
  O        24.2437049858        4.5762939275        9.1703022257
  H        24.1076418761        4.5278369082        8.1711532848
  H        24.8925155887        5.3080575082        9.2038946498
  O         9.4184669993        4.5920894111        7.2302264147
  H         9.0432303387        4.4529909282        8.0985061471
  H         8.6039436406        4.6754987589        6.6455476555
  O        11.6721524608        8.0878676048        6.9580621405
  H        11.9159039867        8.9808487793        6.5621223183
  H        11.7477583513        7.1277927903        6.3928941064
  O        16.3875098274        5.8830120312        5.8287416423
  H        17.3296243765        5.7742475128        5.4210329052
  H        16.1583779399        6.9411802818        5.8740256514
  O        12.8734444853       -0.7943619259        7.9802519111
  H        12.3052261357       -0.7936058008        8.7642116697
  H        13.7943147595       -0.8035089140        8.3358616998
  O        19.4827779788        2.6715182234        9.0839413111
  H        19.2463230279        1.6781595559        9.2480327061
  H        20.4057793903        2.7435194060        9.4893089021
  O        20.2866555795        8.1231514088        5.5245653160
  H        20.4554699218        8.0916064704        4.5772891799
  H        20.2703534406        9.0912790116        5.7488295448
  O        14.5549127404        7.0663876528        2.9267047815
  H        15.2208410730        6.9739853369        2.1510651875
  H        14.3494509863        8.0204629322        2.8112327963
  O        11.1082562882        1.6411455319        8.7625712605
  H        10.4947542163        1.6374794324        9.5174491306
  H        10.7173465173        1.6388874739        7.8967520106
  O        14.2340206266        2.6393971543       11.0620125343
  H        14.0255512351        1.7002653021       11.4268004416
  H        15.1926361865        2.7710014781       11.1548324140
  O        16.1007618243        3.6234968155        9.1005561967
  H        17.0915012464        3.6719242281        9.4129428079
  H        15.7403645964        4.5718636877        9.2619563220
  O        14.3008176453        5.7681712488       10.9763274440
  H        14.1557016624        4.7398590623       11.0050689117
  H        15.2310966730        5.7955553045       11.3430055818
  O        21.4772719559        4.3874463402        9.8511192073
  H        21.3767777191        4.7128654975        8.9189483316
  H        22.5175468289        4.3415005809        9.7620911169
     166
 i =      270, time =       81.000, E =     -1044.3589567279
  C        27.9589193215        5.7229424493        6.2232646998
  O        27.7321104846        7.0099135631        6.5444068466
  O        28.9046503629        4.8700138121        5.9044534035
  C        26.5695707254        4.8184216183        6.4059947897
  H        26.4615603474        3.8710683795        5.8529484565
  H        26.3653810180        4.5605387408        7.4623407875
  C        25.4541383958        5.8846041198        6.0189485618
  H        24.4927873764        5.8532747281        6.6287352112
  H        25.8717089253        6.8914352253        6.2742183098
  C        25.2536663506        5.7664608764        4.5266973128
  H        26.3116192314        5.7382741799        4.2400032174
  C        25.1365567903        6.9172415874        3.0596880064
  O        25.0611447597        8.1207549022        3.0385837261
  O        25.3011391559        5.9153148033        2.2787033353
  C        24.4487163007        4.5252205044        3.9909824031
  H        24.6612218865        4.4492794971        2.9515857804
  H        24.8094021792        3.5684975994        4.4457177991
  C        22.9642433068        4.5872405838        4.2517743878
  H        22.7155867285        5.6747430750        4.1697032436
  C        23.0109020515        4.3757180881        5.8617352421
  O        22.0587071967        4.6647177722        6.6390693305
  O        24.0323283323        3.7276259035        6.3586904059
  C        21.9074097959        3.8321202159        3.3253384627
  H        22.3696379306        3.8773763461        2.3260964071
  H        21.6890524794        2.7736383471        3.6068028973
  C        20.6581454322        4.7192485887        3.2568100088
  H        20.3974650518        4.9937859041        4.2737689303
  C        20.8743375257        5.9393295476        2.3144112752
  O        21.6759542850        5.7861936203        1.2960367606
  O        20.2486327278        7.0273236063        2.6390019456
  C        19.0606114331        4.5338974646        2.6442157230
  H        19.0793019198        4.3933608812        1.5574233367
  H        18.7619345175        5.6448705462        2.7495503425
  C        18.2469369230        3.5057593079        3.4036161884
  H        18.9157724202        2.6542298081        3.2154327547
  C        18.3311582865        3.6205650274        4.8620048953
  O        18.2594007273        4.7731218150        5.2261251942
  O        18.7032907513        2.6824285979        5.6424545918
  C        16.7343417087        3.1849306612        3.1203363255
  H        16.5190765628        2.6343761578        2.2149789642
  H        16.2920672934        2.7497673356        4.0183476820
  C        16.0554851174        4.6468372873        2.9740739579
  H        16.7559626807        5.4449244892        3.3086356603
  C        15.9441582589        4.7114506362        1.4013964551
  O        16.4087400379        5.8059368170        0.8522949591
  O        15.6031577296        3.6087949658        0.8921388578
  C        14.8568597125        4.7111180691        4.0346077303
  H        15.3160810404        4.5660798282        5.0056941942
  H        14.6186413127        5.7770040899        4.1313992038
  C        14.4794252503        1.6345608586        3.4113164036
  O        14.6860241326        1.6097518823        2.2061808594
  O        14.4574913746        1.5891786645        4.6656427844
  C        13.7860640941        3.8285698213        3.4212980577
  H        13.7768481235        4.1092646294        2.3869681812
  C        12.3721042860        3.4802522869        3.8681892897
  H        11.9626107013        2.6744768438        3.1350295386
  H        12.2682669400        2.7500818800        4.7096526891
  C        11.5315696980        4.6228213970        3.4216225595
  H        11.7432329965        4.6641377557        2.3355571957
  C        12.0129398755        5.9268051550        3.9684952243
  O        12.7512058285        5.8722866564        5.1891268233
  O        11.7296907454        7.0365677853        3.5554412579
  C         9.9873118746        4.6719409208        3.4762434465
  H         9.7213568963        4.5982853945        4.5534895450
  H         9.6936015250        5.7849166856        3.3124827847
  C         9.2922704883        3.6620896660        2.5333193454
  H         9.6177489503        2.6765173863        2.9415592576
  C         9.9479867459        3.6638326931        1.0156482899
  O         9.5769673018        2.7112640942        0.2315625197
  O        10.8465803478        4.5598047539        0.7262372347
  C         7.7592588440        3.6315818070        2.6035484973
  H         7.5032618540        4.4470947717        1.8568360113
  H         7.3727233031        2.7031688813        2.0868761856
  C         7.1957847583        3.8945949494        4.0025174939
  H         7.7209459960        3.3704776087        4.7359268322
  C         7.2989741793        5.3764983640        4.1976766517
  O         6.9738636700        5.8833665724        3.1141922739
  O         7.6315050691        5.8361658982        5.3086475152
  C         5.6850728375        3.5668365052        4.1237962199
  H         5.1799026268        4.0787002776        3.2447519825
  H         5.3691509729        4.2377997685        4.9200724723
  C         5.2695980149        1.9936472747        4.3505260699
  H         5.9784975579        1.5569850338        3.6332546087
  C         5.5286290625        1.6376649306        5.8192735370
  O         5.7279707065        2.5922081532        6.6756706123
  O         5.4895935912        0.4134500229        6.0294207946
  C         3.7880726041        1.6152807325        3.7304842286
  H         3.9121228722        1.6072701443        2.6681229172
  H         3.4512492076        0.4491269011        3.9703246831
  C         2.6993362437        2.6817527619        4.0260678214
  H         3.1582112441        3.7023224330        3.7988368581
  C         1.4719649671        2.7990565086        2.9872880310
  O         1.7989079388        3.2296730417        1.8013498569
  O         0.2850167486        2.7271660743        3.3502558608
  C         2.2498546530        2.6267417165        5.4158612728
  H         2.3638835663        1.6475522420        5.8816779457
  H         2.9360270822        3.2279642899        6.1227378750
  H         1.2314368012        2.8919157352        5.5407002261
 Cu        19.9370076260        3.9903433895        6.9559690184
 Pb        13.3844082054        4.1387383994        6.4362078083
  O        20.7731808765        6.9999086839       10.4070887596
  H        20.8201858537        5.9238034198       10.3817472447
  H        20.9178765091        7.0301931434       11.3988384918
  O        18.2708309988        4.8623707103        9.8109183957
  H        18.9412667477        4.5710165395       10.4248072933
  H        18.1372159059        5.6914384858       10.3461493880
  O        15.0888537718        1.5402571071        7.6951655077
  H        15.0290113145        1.6251816291        8.6760154188
  H        14.9275293939        0.5357136158        7.3687011353
  O        12.3106631128        5.8560079176        8.4628812755
  H        12.0341420997        5.7530336514        9.3779577595
  H        12.1054787782        6.9664705296        8.2027576293
  O        19.1524616845        5.8570844546        7.0909936092
  H        18.3323221314        5.7775519758        7.6457822603
  H        19.3832568971        6.8890846829        6.7387653332
  O        21.2183085028        2.6120443437        6.3676176760
  H        22.1975175942        2.6953441787        6.5037372812
  H        20.9877597319        1.6379611213        6.5689263831
  O        17.6335407791        0.4075225362        4.5864257653
  H        17.4934853932       -0.6707152599        4.4323533834
  H        18.3573232253        0.4054624886        5.2423223762
  O        14.8240195744        5.8808588169        7.4897098314
  H        15.7558893479        5.8397207382        7.0128656334
  H        14.6663481599        6.9333091630        7.6275141069
  O        10.8040249165        1.5728978698        5.6839099850
  H        10.7940870065        0.5195427585        5.8186869406
  H        10.4906073441        1.6175994066        4.7241558296
  O        24.2447343628        4.5788974478        9.1695417859
  H        24.1151836193        4.5323343858        8.1737502978
  H        24.9038512007        5.3022911352        9.2026046320
  O         9.4199263923        4.5907692782        7.2320559687
  H         9.0500294430        4.4410177034        8.0959861462
  H         8.6098558556        4.6798848168        6.6531936473
  O        11.6738400481        8.0863882072        6.9605467399
  H        11.9018450923        8.9783278451        6.5613419162
  H        11.7409211753        7.1335373400        6.3968805259
  O        16.3839514796        5.8826434338        5.8305344436
  H        17.3236150999        5.7706444980        5.4164130121
  H        16.1706705692        6.9355603542        5.8708478866
  O        12.8753091830       -0.7964488581        7.9830250542
  H        12.3125209653       -0.7897831548        8.7806607656
  H        13.8060832189       -0.7985348817        8.3358236130
  O        19.4847316683        2.6710789435        9.0836908845
  H        19.2543908217        1.6726037850        9.2548037768
  H        20.4110201542        2.7480004159        9.4892183770
  O        20.2862940343        8.1233319368        5.5256232945
  H        20.4615746431        8.0956579000        4.5720250075
  H        20.2566936473        9.0877771047        5.7531474000
  O        14.5567268201        7.0652733101        2.9229813821
  H        15.2242503595        6.9792901321        2.1483143813
  H        14.3534094650        8.0191542914        2.8150576008
  O        11.1031073597        1.6414374949        8.7607688180
  H        10.4930538795        1.6430767504        9.5101001925
  H        10.7152537692        1.6355064274        7.8918203826
  O        14.2334834661        2.6421176853       11.0647142715
  H        14.0167228693        1.7072152078       11.4306708568
  H        15.1975503354        2.7678753756       11.1626109613
  O        16.0986145780        3.6238162157        9.0994018318
  H        17.0835725380        3.6745601237        9.4093758763
  H        15.7400721202        4.5736250760        9.2682950063
  O        14.3018933204        5.7731812819       10.9807985377
  H        14.1511174890        4.7540654046       11.0045818531
  H        15.2284560786        5.7974322735       11.3446779440
  O        21.4778023173        4.3921445222        9.8519031205
  H        21.3796675039        4.7099676282        8.9167373884
  H        22.5180583110        4.3438943654        9.7620888847
     166
 i =      271, time =       81.300, E =     -1044.3636617482
  C        27.9597046772        5.7233655575        6.2242963814
  O        27.7337219292        7.0098333081        6.5393304087
  O        28.9059307633        4.8676440161        5.9078067044
  C        26.5704822747        4.8171230388        6.4032922867
  H        26.4620479810        3.8762029679        5.8555036394
  H        26.3715469372        4.5605591223        7.4585056199
  C        25.4553553662        5.8863186014        6.0200739780
  H        24.4924659551        5.8557155622        6.6328026382
  H        25.8761574597        6.8890563803        6.2698508194
  C        25.2533241970        5.7691908078        4.5284900582
  H        26.3063438431        5.7311138827        4.2428730583
  C        25.1344070339        6.9133657865        3.0589325361
  O        25.0654092084        8.1195441860        3.0371549735
  O        25.3010035328        5.9110119643        2.2788584928
  C        24.4494093994        4.5272447167        3.9948780713
  H        24.6611897253        4.4503446488        2.9502185283
  H        24.8133402406        3.5754399843        4.4413295753
  C        22.9659489210        4.5877530970        4.2532874607
  H        22.7154066504        5.6806747645        4.1698286739
  C        23.0113110169        4.3758619836        5.8617076013
  O        22.0599629112        4.6621057633        6.6368393381
  O        24.0356471658        3.7292286566        6.3587577261
  C        21.9052614196        3.8362218637        3.3234228443
  H        22.3712826444        3.8870268279        2.3308906296
  H        21.6951271745        2.7760086818        3.6114573922
  C        20.6585612325        4.7220157923        3.2569115092
  H        20.3932029692        4.9974900858        4.2779756432
  C        20.8748038826        5.9409665658        2.3143879751
  O        21.6781593554        5.7881340237        1.2968110917
  O        20.2485184757        7.0308015189        2.6399104050
  C        19.0600744122        4.5306860890        2.6427736680
  H        19.0792362270        4.3959123640        1.5605355110
  H        18.7616090150        5.6357489840        2.7398144108
  C        18.2487230520        3.5059166468        3.4056279273
  H        18.9141787108        2.6531095313        3.2162474822
  C        18.3311075359        3.6193881878        4.8602698640
  O        18.2612396287        4.7726357623        5.2255757538
  O        18.7046752255        2.6838551454        5.6396912000
  C        16.7342328274        3.1882737420        3.1212187209
  H        16.5304092032        2.6395879263        2.2141544653
  H        16.2930923402        2.7432444539        4.0101801678
  C        16.0563870709        4.6487770797        2.9734438315
  H        16.7563528635        5.4520191455        3.3063204649
  C        15.9469732517        4.7082275160        1.3991776124
  O        16.4066340746        5.8054408533        0.8483322612
  O        15.6059939237        3.6057983356        0.8956167045
  C        14.8568275708        4.7085859001        4.0307090180
  H        15.3165043809        4.5650448893        5.0087566187
  H        14.6240735273        5.7780278178        4.1284034777
  C        14.4823425315        1.6363781249        3.4083316464
  O        14.6864144310        1.6126244110        2.2032767356
  O        14.4572695564        1.5900112115        4.6636574551
  C        13.7853610714        3.8293416430        3.4174533381
  H        13.7691406076        4.1167817374        2.3893913013
  C        12.3710767068        3.4796591541        3.8666123866
  H        11.9675054678        2.6657311887        3.1347907372
  H        12.2617301583        2.7496718702        4.7088571131
  C        11.5298790138        4.6232441310        3.4236281739
  H        11.7430277816        4.6709046820        2.3349702163
  C        12.0140760428        5.9255999829        3.9700744115
  O        12.7529792040        5.8692055766        5.1886171782
  O        11.7314864089        7.0371591413        3.5555315619
  C         9.9856444264        4.6700834707        3.4747314820
  H         9.7137500761        4.5981918152        4.5505920974
  H         9.6884872294        5.7779088614        3.3087074100
  C         9.2910046114        3.6613300544        2.5307384044
  H         9.6216182148        2.6788094735        2.9431230919
  C         9.9489813015        3.6648290150        1.0151534811
  O         9.5753832831        2.7096646870        0.2298118790
  O        10.8495228464        4.5595164095        0.7264670565
  C         7.7566963323        3.6304024292        2.6023973226
  H         7.5056241083        4.4649102215        1.8565767023
  H         7.3675389621        2.7048813591        2.0780444926
  C         7.1955449096        3.8948637247        4.0017408035
  H         7.7248244041        3.3573451484        4.7367455749
  C         7.2970405518        5.3745318026        4.1982842754
  O         6.9745026335        5.8790217353        3.1156068793
  O         7.6310860200        5.8360221070        5.3068144400
  C         5.6851534478        3.5644937925        4.1205871857
  H         5.1834461412        4.0764690747        3.2410484798
  H         5.3714283171        4.2370136802        4.9141194548
  C         5.2701888171        1.9895538952        4.3499843191
  H         5.9798906281        1.5577772552        3.6289382370
  C         5.5290873476        1.6369624689        5.8197039850
  O         5.7265700078        2.5920896010        6.6763673286
  O         5.4932507516        0.4126958020        6.0292233745
  C         3.7869867425        1.6149260378        3.7302780982
  H         3.9131370763        1.6083794672        2.6695624937
  H         3.4567131782        0.4489167357        3.9600519084
  C         2.6973552402        2.6794622051        4.0245169163
  H         3.1518358627        3.7045013406        3.7960803800
  C         1.4715269201        2.7957617918        2.9835500526
  O         1.7984377169        3.2272364425        1.7997278345
  O         0.2843904933        2.7230796985        3.3498030481
  C         2.2528297756        2.6256964834        5.4153407870
  H         2.3619909619        1.6464523231        5.8819058944
  H         2.9334941136        3.2148288125        6.1298677764
  H         1.2334213353        2.8890954434        5.5390155893
 Cu        19.9374324003        3.9898176449        6.9563372069
 Pb        13.3847331532        4.1404986171        6.4367287328
  O        20.7741256086        7.0000815542       10.4069012060
  H        20.8280364724        5.9301619746       10.3868533987
  H        20.9131475641        7.0338001490       11.3963667842
  O        18.2687083977        4.8601922729        9.8193020997
  H        18.9369675887        4.5699522619       10.4352566916
  H        18.1368751299        5.6866482922       10.3584671434
  O        15.0891528054        1.5384212978        7.6957387168
  H        15.0313394753        1.6167281387        8.6817924012
  H        14.9205555990        0.5260414795        7.3778526442
  O        12.3109085079        5.8533460382        8.4639584850
  H        12.0392522225        5.7551541929        9.3831442099
  H        12.1085882423        6.9628929507        8.2007360707
  O        19.1497024339        5.8573090342        7.0954852649
  H        18.3248644038        5.7793375205        7.6354908868
  H        19.3771962159        6.8881878054        6.7373939910
  O        21.2200658444        2.6136381799        6.3637047434
  H        22.1991585230        2.6906622046        6.5056490187
  H        20.9884782909        1.6318961863        6.5698493922
  O        17.6282271296        0.4070734143        4.5848172149
  H        17.4971382052       -0.6683471211        4.4298995941
  H        18.3636844644        0.4069310137        5.2372469633
  O        14.8238297124        5.8821770736        7.4918102063
  H        15.7544417663        5.8363651880        7.0119063310
  H        14.6722825416        6.9357109509        7.6215831433
  O        10.8025331861        1.5715371651        5.6869242626
  H        10.7883264684        0.5242554111        5.8257004553
  H        10.4933219690        1.6161157635        4.7211614100
  O        24.2459658889        4.5813941161        9.1684591427
  H        24.1218119667        4.5347840122        8.1755299890
  H        24.9137191206        5.2971272085        9.1993778430
  O         9.4216640110        4.5898578618        7.2337556418
  H         9.0599328319        4.4291221836        8.0943304163
  H         8.6160175563        4.6834155302        6.6603860228
  O        11.6756708878        8.0849152318        6.9636645455
  H        11.8924883351        8.9772070461        6.5617489683
  H        11.7348047318        7.1365062828        6.4020953405
  O        16.3805506322        5.8818913473        5.8317483011
  H        17.3186633117        5.7653737584        5.4142308125
  H        16.1857869123        6.9304063891        5.8664980864
  O        12.8767818960       -0.7985834942        7.9856091803
  H        12.3184485928       -0.7842994578        8.7981867262
  H        13.8161894107       -0.7961386287        8.3344872713
  O        19.4866728648        2.6705842234        9.0832406374
  H        19.2617327436        1.6686758416        9.2599493604
  H        20.4140792495        2.7505495361        9.4887731542
  O        20.2854247824        8.1228210618        5.5272372688
  H        20.4670728632        8.1001767812        4.5665587991
  H        20.2466682499        9.0837340729        5.7550154790
  O        14.5586523837        7.0635540214        2.9183617715
  H        15.2271530487        6.9850692555        2.1427928261
  H        14.3589088210        8.0206685017        2.8203083560
  O        11.0978174327        1.6416150894        8.7594811492
  H        10.4898980556        1.6472794391        9.5025140631
  H        10.7125094291        1.6310525158        7.8852534140
  O        14.2328361695        2.6450546438       11.0671006166
  H        14.0097768380        1.7157060688       11.4329279835
  H        15.2055162150        2.7659441757       11.1739497581
  O        16.0965571441        3.6244479105        9.0980974849
  H        17.0753852119        3.6753034627        9.4032513110
  H        15.7392712732        4.5733518881        9.2737515383
  O        14.3025065194        5.7785432459       10.9858536426
  H        14.1479329713        4.7672997702       11.0040106425
  H        15.2279570384        5.7989880982       11.3441832721
  O        21.4780071925        4.3969703691        9.8524770704
  H        21.3831877618        4.7063337783        8.9134203215
  H        22.5160295226        4.3499882111        9.7611011480
     166
 i =      272, time =       81.600, E =     -1044.3678373767
  C        27.9604763260        5.7238339435        6.2260302141
  O        27.7354326092        7.0097955031        6.5344834410
  O        28.9075122834        4.8647451313        5.9111715815
  C        26.5719289713        4.8146609117        6.4004498102
  H        26.4613315779        3.8814629416        5.8566090032
  H        26.3771955245        4.5612252502        7.4577574402
  C        25.4565142983        5.8882185203        6.0214387863
  H        24.4930108598        5.8560707854        6.6346483575
  H        25.8785152198        6.8885574519        6.2659284824
  C        25.2523084985        5.7714544753        4.5300898889
  H        26.3029000755        5.7277172537        4.2442941663
  C        25.1324143634        6.9098848268        3.0580233409
  O        25.0692735496        8.1183672840        3.0359248468
  O        25.3009180700        5.9064164162        2.2781422404
  C        24.4499556662        4.5284273520        3.9989808515
  H        24.6607847144        4.4528063205        2.9513982747
  H        24.8180426783        3.5822486393        4.4375063101
  C        22.9674887263        4.5883339279        4.2542142574
  H        22.7160928193        5.6854075883        4.1720201257
  C        23.0115531392        4.3755883517        5.8607052212
  O        22.0613703598        4.6595709424        6.6348293446
  O        24.0387644533        3.7304464066        6.3582240868
  C        21.9036515397        3.8398199562        3.3216283865
  H        22.3697771196        3.8967017432        2.3368402295
  H        21.7026100812        2.7776207578        3.6176958783
  C        20.6592759230        4.7248376261        3.2569469900
  H        20.3878002361        4.9982014210        4.2834719367
  C        20.8750262889        5.9423687499        2.3152392354
  O        21.6797206193        5.7901995885        1.2973345193
  O        20.2484313887        7.0340348311        2.6404758782
  C        19.0591651626        4.5276033321        2.6412798945
  H        19.0777821586        4.3974355957        1.5625434028
  H        18.7587934861        5.6279772772        2.7278111120
  C        18.2496800421        3.5051908666        3.4072365666
  H        18.9145415542        2.6507224211        3.2174367914
  C        18.3313917780        3.6177894405        4.8584846667
  O        18.2628173175        4.7721006461        5.2241159806
  O        18.7059078788        2.6856530178        5.6369552912
  C        16.7340068473        3.1911564750        3.1215131288
  H        16.5420672124        2.6455431183        2.2124972090
  H        16.2941912895        2.7340083370        4.0004861312
  C        16.0573610867        4.6505621540        2.9740237684
  H        16.7578493946        5.4597600836        3.3050667787
  C        15.9497823726        4.7045051962        1.3966900275
  O        16.4042941134        5.8049899533        0.8442213740
  O        15.6091921168        3.6030078654        0.8985654639
  C        14.8573237571        4.7060638999        4.0261715905
  H        15.3155202979        4.5640816554        5.0104457593
  H        14.6271534867        5.7789054263        4.1264131719
  C        14.4848061217        1.6381474939        3.4056235015
  O        14.6873735096        1.6153542519        2.2003902474
  O        14.4571543163        1.5909243495        4.6624173569
  C        13.7846510443        3.8297453545        3.4131797013
  H        13.7628590473        4.1240050858        2.3934113460
  C        12.3692204879        3.4789436102        3.8648636121
  H        11.9718808783        2.6576298624        3.1367785401
  H        12.2546057229        2.7512701543        4.7074339708
  C        11.5278515914        4.6234835936        3.4256037461
  H        11.7426341321        4.6791864178        2.3376051234
  C        12.0150672248        5.9237645864        3.9715792915
  O        12.7553084675        5.8663348913        5.1883092537
  O        11.7335092547        7.0378743014        3.5559475088
  C         9.9840610445        4.6687335343        3.4735887543
  H         9.7083957752        4.5959645188        4.5465894791
  H         9.6844389609        5.7673200612        3.3038769456
  C         9.2891364792        3.6607724814        2.5283827178
  H         9.6237796113        2.6786994538        2.9433069685
  C         9.9498246329        3.6661680969        1.0146360395
  O         9.5740922544        2.7077547208        0.2282385744
  O        10.8515036838        4.5587370523        0.7273730967
  C         7.7554693356        3.6287590774        2.6008351224
  H         7.5041891808        4.4805368899        1.8582589425
  H         7.3607927833        2.7086628607        2.0712347071
  C         7.1956046357        3.8947773630        4.0004520605
  H         7.7293184561        3.3419982218        4.7394721847
  C         7.2953317746        5.3725258570        4.1996791765
  O         6.9744745607        5.8745928015        3.1169513711
  O         7.6304833190        5.8358356644        5.3047141272
  C         5.6853648915        3.5623314470        4.1176080678
  H         5.1857298084        4.0744533447        3.2373258709
  H         5.3703205637        4.2348195625        4.9081985015
  C         5.2700885281        1.9854923794        4.3486869367
  H         5.9827082723        1.5600454663        3.6247860480
  C         5.5294974661        1.6357797281        5.8200546940
  O         5.7248060233        2.5925652076        6.6769647455
  O         5.4974512826        0.4118538102        6.0291205061
  C         3.7855706072        1.6140643498        3.7294175551
  H         3.9128553137        1.6099625903        2.6722809766
  H         3.4621076105        0.4528432743        3.9495983082
  C         2.6953360205        2.6781935486        4.0226834975
  H         3.1477786514        3.7056610299        3.7929701823
  C         1.4707421521        2.7923288956        2.9795956596
  O         1.7977890689        3.2249352455        1.7980696980
  O         0.2840532959        2.7191865649        3.3496255232
  C         2.2561010703        2.6249206917        5.4147704923
  H         2.3593705993        1.6447933853        5.8824330909
  H         2.9283533909        3.2014993361        6.1353554871
  H         1.2346389628        2.8839148436        5.5344827139
 Cu        19.9378382605        3.9891957739        6.9564478330
 Pb        13.3850474141        4.1422378024        6.4372890054
  O        20.7756288526        7.0007574966       10.4060983084
  H        20.8373535246        5.9380877981       10.3935398081
  H        20.9062952770        7.0359985702       11.3950880155
  O        18.2666693754        4.8584524095        9.8275817018
  H        18.9336447544        4.5664513763       10.4463430356
  H        18.1367762621        5.6843933269       10.3680826248
  O        15.0894000112        1.5363084072        7.6962782465
  H        15.0347134888        1.6075471614        8.6854281980
  H        14.9117464163        0.5156948378        7.3868647341
  O        12.3109263741        5.8514951443        8.4649334435
  H        12.0443821338        5.7564873909        9.3914853550
  H        12.1092052239        6.9577813066        8.2008739040
  O        19.1467386099        5.8574603757        7.0997709774
  H        18.3197081740        5.7836146733        7.6248997871
  H        19.3705989516        6.8860478339        6.7366757465
  O        21.2220993353        2.6150989952        6.3599897664
  H        22.1995190364        2.6897642523        6.5078149482
  H        20.9911674858        1.6247130192        6.5681362616
  O        17.6231703680        0.4068467263        4.5831880449
  H        17.5018533178       -0.6653845685        4.4273002597
  H        18.3726751992        0.4100466299        5.2327958776
  O        14.8238332486        5.8832577797        7.4941769326
  H        15.7514550155        5.8323040656        7.0123783744
  H        14.6772015739        6.9382943395        7.6168100212
  O        10.8007952336        1.5702477163        5.6891535053
  H        10.7818399436        0.5282923885        5.8339413985
  H        10.4987126543        1.6160238221        4.7188542340
  O        24.2472697320        4.5838117203        9.1675669503
  H        24.1293010265        4.5348905245        8.1776407502
  H        24.9220336252        5.2924964199        9.1961445769
  O         9.4233569428        4.5892425636        7.2355204411
  H         9.0677467288        4.4182570946        8.0943623732
  H         8.6221247334        4.6896220681        6.6661152241
  O        11.6773135612        8.0840672779        6.9669654021
  H        11.8862068781        8.9763245184        6.5622212515
  H        11.7273271880        7.1380473507        6.4067105184
  O        16.3774487804        5.8814547384        5.8324254278
  H        17.3149944141        5.7570594594        5.4140094215
  H        16.2010407726        6.9274557082        5.8617573864
  O        12.8789959720       -0.8010315604        7.9884862894
  H        12.3252652713       -0.7824331601        8.8154222455
  H        13.8252574531       -0.7933247042        8.3306645111
  O        19.4884479475        2.6698909427        9.0825689576
  H        19.2688648528        1.6658670978        9.2655629178
  H        20.4164933082        2.7538521876        9.4861423619
  O        20.2843527329        8.1218456195        5.5293280702
  H        20.4735407735        8.1049197944        4.5601754097
  H        20.2362408363        9.0794225916        5.7539797905
  O        14.5612843581        7.0618654661        2.9142627257
  H        15.2292424795        6.9929914290        2.1391088950
  H        14.3624380032        8.0224740657        2.8239846360
  O        11.0930689885        1.6419469505        8.7576807690
  H        10.4848912510        1.6497271355        9.4935466535
  H        10.7090223672        1.6256618433        7.8793991661
  O        14.2322773006        2.6474779900       11.0697173272
  H        14.0020758466        1.7247881598       11.4339691579
  H        15.2121431498        2.7642425733       11.1840777473
  O        16.0942883024        3.6245897721        9.0967605093
  H        17.0679299955        3.6756594405        9.3950423983
  H        15.7412783259        4.5716856749        9.2815509584
  O        14.3026181057        5.7834353480       10.9901176439
  H        14.1444908870        4.7785959310       11.0040029499
  H        15.2287416091        5.7982092427       11.3425248538
  O        21.4787753867        4.4012558824        9.8531800103
  H        21.3843374360        4.7036805183        8.9105445536
  H        22.5121524893        4.3564808573        9.7586176357
     166
 i =      273, time =       81.900, E =     -1044.3711667363
  C        27.9604662741        5.7248364498        6.2277646431
  O        27.7370596224        7.0097445706        6.5301298919
  O        28.9091717607        4.8619556961        5.9146182598
  C        26.5735385614        4.8120794702        6.3977117107
  H        26.4618300261        3.8854537064        5.8575160104
  H        26.3785901182        4.5622589404        7.4549249738
  C        25.4583318565        5.8896644280        6.0223189141
  H        24.4948661158        5.8553097974        6.6363991564
  H        25.8822820564        6.8854927616        6.2620194565
  C        25.2511738437        5.7741023180        4.5312928039
  H        26.3008456728        5.7247808753        4.2451849665
  C        25.1301775586        6.9063978061        3.0561812923
  O        25.0733795459        8.1171493467        3.0343176852
  O        25.3001329533        5.9017324293        2.2772565420
  C        24.4514419841        4.5299390200        4.0030298250
  H        24.6588567903        4.4550666462        2.9505577951
  H        24.8238235901        3.5887706603        4.4352680746
  C        22.9693060432        4.5890724503        4.2560288313
  H        22.7129757797        5.6911256227        4.1732229364
  C        23.0128621943        4.3751891870        5.8593033369
  O        22.0626344392        4.6570046656        6.6327538369
  O        24.0415871421        3.7308143984        6.3576563495
  C        21.9025155557        3.8439945543        3.3204311250
  H        22.3671987007        3.9057497031        2.3418808079
  H        21.7075076794        2.7800199458        3.6213068725
  C        20.6601841003        4.7271061398        3.2561060648
  H        20.3812020793        4.9975787603        4.2898283371
  C        20.8748499045        5.9430638617        2.3167598751
  O        21.6809675668        5.7928749246        1.2978510611
  O        20.2482567692        7.0367180363        2.6408989136
  C        19.0582174407        4.5242735322        2.6403828543
  H        19.0758904133        4.3992820465        1.5638817334
  H        18.7551847921        5.6185392979        2.7145499399
  C        18.2509462642        3.5045788088        3.4080110073
  H        18.9141597847        2.6460709535        3.2183137632
  C        18.3321578562        3.6158805209        4.8570567694
  O        18.2643940635        4.7715291088        5.2227557718
  O        18.7073364845        2.6875473821        5.6345672105
  C        16.7335040499        3.1947465300        3.1225253755
  H        16.5532698242        2.6503216517        2.2106053599
  H        16.2939132959        2.7244165436        3.9915366048
  C        16.0587660559        4.6522173168        2.9743550064
  H        16.7579319375        5.4672943144        3.3038561971
  C        15.9529481564        4.7013561978        1.3943590490
  O        16.4023460002        5.8044146177        0.8398610993
  O        15.6130075738        3.6002218418        0.9019537666
  C        14.8583630209        4.7027168627        4.0211552880
  H        15.3157795053        4.5649356128        5.0128880578
  H        14.6291626788        5.7786370670        4.1246331430
  C        14.4866443308        1.6397091524        3.4028496608
  O        14.6886843720        1.6181970499        2.1983452945
  O        14.4576048022        1.5917704888        4.6606431457
  C        13.7836364389        3.8307955747        3.4087069195
  H        13.7600682787        4.1326327677        2.3943727606
  C        12.3680593524        3.4781697066        3.8632743625
  H        11.9765765499        2.6524394220        3.1380534561
  H        12.2457455267        2.7547359399        4.7040975713
  C        11.5261825034        4.6236296260        3.4275093368
  H        11.7413700681        4.6875623787        2.3409350422
  C        12.0161953230        5.9212221054        3.9726104278
  O        12.7573754877        5.8635143384        5.1885254229
  O        11.7355628783        7.0383596678        3.5564402578
  C         9.9821280753        4.6681978851        3.4726492865
  H         9.7020477424        4.5938604972        4.5418734836
  H         9.6799827363        5.7559560893        3.3005125333
  C         9.2877618581        3.6598504845        2.5256390563
  H         9.6286317109        2.6779743710        2.9409920311
  C         9.9504564109        3.6674519338        1.0139918798
  O         9.5723039209        2.7056903150        0.2270260014
  O        10.8534833904        4.5580393261        0.7280963854
  C         7.7543449021        3.6268607958        2.5996343673
  H         7.5024119900        4.4972292498        1.8634870178
  H         7.3551731147        2.7125067864        2.0641971546
  C         7.1960463361        3.8947633880        3.9989133615
  H         7.7323389965        3.3271657838        4.7407189331
  C         7.2927809060        5.3703960945        4.2004705900
  O         6.9747351570        5.8710305476        3.1184274780
  O         7.6297149927        5.8353441011        5.3027181900
  C         5.6846315170        3.5597626494        4.1145228900
  H         5.1873542179        4.0744938548        3.2333567866
  H         5.3686550292        4.2324173284        4.9049604558
  C         5.2696235797        1.9817145299        4.3475169896
  H         5.9864452446        1.5618803975        3.6230920193
  C         5.5293676943        1.6347215083        5.8208144700
  O         5.7230236144        2.5932505996        6.6772191060
  O         5.5022231648        0.4107137129        6.0293850908
  C         3.7850035234        1.6135596882        3.7292735802
  H         3.9130218322        1.6125636283        2.6748577422
  H         3.4669362151        0.4573194705        3.9409567393
  C         2.6943378665        2.6765139460        4.0206994574
  H         3.1408154929        3.7037839474        3.7897640530
  C         1.4701862960        2.7892767251        2.9754664291
  O         1.7967959545        3.2231593142        1.7965589684
  O         0.2847466750        2.7159509053        3.3489482936
  C         2.2591241056        2.6246495647        5.4144337007
  H         2.3577720240        1.6408106589        5.8822912389
  H         2.9229222200        3.1904305531        6.1390446226
  H         1.2369989743        2.8779860005        5.5316389563
 Cu        19.9380301820        3.9885599942        6.9562343296
 Pb        13.3851836661        4.1440239939        6.4377823619
  O        20.7768632111        7.0013312545       10.4056132122
  H        20.8474392951        5.9477943679       10.3989456305
  H        20.9009016668        7.0365658252       11.3897761838
  O        18.2646941197        4.8569846034        9.8355982537
  H        18.9291922963        4.5612977440       10.4569187379
  H        18.1351230022        5.6833423789       10.3761888770
  O        15.0893590425        1.5344670979        7.6969014898
  H        15.0393624141        1.5967546367        8.6894845915
  H        14.9032660683        0.5051327584        7.3959792749
  O        12.3101592479        5.8489749166        8.4656882628
  H        12.0492416208        5.7592658337        9.4008295484
  H        12.1116832984        6.9518907811        8.2019520871
  O        19.1445492414        5.8583985659        7.1039923349
  H        18.3137940365        5.7878489167        7.6139607283
  H        19.3646632453        6.8821676924        6.7375930293
  O        21.2241315480        2.6166882953        6.3566786855
  H        22.1962086925        2.6895007618        6.5083126659
  H        20.9962662627        1.6182901368        6.5685159687
  O        17.6178794206        0.4063264312        4.5816653309
  H        17.5065322366       -0.6642378592        4.4228689057
  H        18.3807114474        0.4133520365        5.2278234856
  O        14.8236821737        5.8844961201        7.4961082816
  H        15.7497951409        5.8262003068        7.0155161009
  H        14.6842412635        6.9390138084        7.6090689740
  O        10.7991225207        1.5687797033        5.6925327641
  H        10.7759303058        0.5305722142        5.8427355088
  H        10.5077106149        1.6154877056        4.7165357852
  O        24.2492790397        4.5865315942        9.1668103892
  H        24.1351636042        4.5365920323        8.1820174494
  H        24.9309980241        5.2873547499        9.1952133900
  O         9.4242922924        4.5887001999        7.2375063869
  H         9.0750917433        4.4079373571        8.0947045996
  H         8.6278385810        4.6917984762        6.6696556625
  O        11.6792213600        8.0838513177        6.9702926070
  H        11.8806523511        8.9770767556        6.5652632313
  H        11.7230098739        7.1410754358        6.4107095788
  O        16.3752568326        5.8809005444        5.8325088191
  H        17.3117258459        5.7498115017        5.4153875688
  H        16.2173755973        6.9270454531        5.8572612034
  O        12.8812728665       -0.8037029989        7.9913347225
  H        12.3326164436       -0.7836298162        8.8301990950
  H        13.8339863998       -0.7900619425        8.3284412668
  O        19.4898392073        2.6698080516        9.0820168560
  H        19.2776858331        1.6647443954        9.2695353290
  H        20.4183359520        2.7571953935        9.4826120541
  O        20.2831531453        8.1212592834        5.5309212292
  H        20.4796143095        8.1089913435        4.5535084743
  H        20.2266984266        9.0733286178        5.7541747583
  O        14.5648449875        7.0600318828        2.9099533149
  H        15.2318040584        6.9994103878        2.1334720041
  H        14.3648174154        8.0289137726        2.8270744865
  O        11.0887125246        1.6420443230        8.7560220943
  H        10.4803059558        1.6534786576        9.4826114034
  H        10.7031592943        1.6187266343        7.8757429211
  O        14.2318164670        2.6500774960       11.0717544877
  H        13.9976493917        1.7339209579       11.4349700646
  H        15.2175299647        2.7582812825       11.1956428586
  O        16.0919345419        3.6248883638        9.0953643116
  H        17.0611004113        3.6757160981        9.3875690787
  H        15.7425066949        4.5673296672        9.2877248387
  O        14.3023027813        5.7879539374       10.9943956810
  H        14.1420518107        4.7915557830       11.0044058145
  H        15.2282522917        5.7967995703       11.3409122138
  O        21.4791771443        4.4064526275        9.8537501052
  H        21.3850148828        4.6988303522        8.9090401036
  H        22.5092055654        4.3619037920        9.7590478129
     166
 i =      274, time =       82.200, E =     -1044.3737258470
  C        27.9602208328        5.7261433980        6.2301159026
  O        27.7391799778        7.0094971954        6.5259079964
  O        28.9101468459        4.8598421181        5.9186524974
  C        26.5744818216        4.8097179377        6.3948104946
  H        26.4616062054        3.8879194777        5.8585136576
  H        26.3816820190        4.5641463720        7.4518883141
  C        25.4594663641        5.8914220756        6.0242024434
  H        24.4952503390        5.8551104264        6.6376288125
  H        25.8877745207        6.8850936600        6.2573734888
  C        25.2496069484        5.7773202572        4.5331342819
  H        26.3026155250        5.7217932771        4.2429974855
  C        25.1289485359        6.9024386969        3.0543799613
  O        25.0776421253        8.1158105778        3.0327032689
  O        25.2992302536        5.8971260789        2.2759245953
  C        24.4538070589        4.5306254322        4.0064859305
  H        24.6577389913        4.4606716551        2.9521183413
  H        24.8282095008        3.5942567398        4.4313394196
  C        22.9705642768        4.5898530814        4.2582499093
  H        22.7079977881        5.6982976910        4.1699509549
  C        23.0139105629        4.3751836471        5.8580235179
  O        22.0632770549        4.6552456565        6.6305816202
  O        24.0438414228        3.7316242615        6.3565500081
  C        21.9020961246        3.8479990207        3.3195389589
  H        22.3665178500        3.9136934731        2.3465458897
  H        21.7119342060        2.7810068265        3.6284283525
  C        20.6605095372        4.7294713906        3.2547166401
  H        20.3758374868        4.9989652495        4.2947726529
  C        20.8743724281        5.9443792750        2.3185630869
  O        21.6818499130        5.7956638868        1.2986560150
  O        20.2482675496        7.0398940730        2.6407148679
  C        19.0577957742        4.5214399951        2.6394648969
  H        19.0740570074        4.3952814089        1.5637150241
  H        18.7527418846        5.6083970460        2.7010622566
  C        18.2522337073        3.5035934009        3.4081268189
  H        18.9134986649        2.6411483402        3.2197004178
  C        18.3321018389        3.6143791604        4.8563909701
  O        18.2658079592        4.7711977694        5.2214839072
  O        18.7092723547        2.6890956311        5.6327005933
  C        16.7342405570        3.1986649365        3.1230228467
  H        16.5656072633        2.6543662276        2.2088188623
  H        16.2936974832        2.7163252281        3.9834112463
  C        16.0600717415        4.6539283051        2.9737194118
  H        16.7565787861        5.4747334561        3.3024440736
  C        15.9558420524        4.6983258708        1.3919080979
  O        16.4007049209        5.8034009369        0.8355576551
  O        15.6163732234        3.5971153048        0.9050389838
  C        14.8594826945        4.7003011871        4.0158498027
  H        15.3152948877        4.5662104475        5.0148587608
  H        14.6318210950        5.7770788628        4.1230628851
  C        14.4880269034        1.6412762193        3.4004158472
  O        14.6896749707        1.6205741607        2.1966439743
  O        14.4578956936        1.5926258372        4.6584761357
  C        13.7831392005        3.8313011602        3.4042632356
  H        13.7582072559        4.1401390481        2.3931527786
  C        12.3671435879        3.4774096334        3.8612705856
  H        11.9820095858        2.6478777730        3.1433330050
  H        12.2392523241        2.7582171650        4.7015453912
  C        11.5252797435        4.6232452507        3.4302496951
  H        11.7428244447        4.6943331669        2.3463772700
  C        12.0174161236        5.9191492898        3.9734737988
  O        12.7599802601        5.8604161358        5.1883737125
  O        11.7372230823        7.0386154333        3.5573264865
  C         9.9804271756        4.6679314348        3.4721154685
  H         9.6954772088        4.5902982867        4.5380299199
  H         9.6755301238        5.7438866881        3.2968166420
  C         9.2866965985        3.6580554074        2.5233258815
  H         9.6378516917        2.6788923810        2.9385275902
  C         9.9509825510        3.6685631406        1.0130359014
  O         9.5702851027        2.7039094687        0.2258492583
  O        10.8555910115        4.5579034785        0.7285096210
  C         7.7537214113        3.6245390539        2.5985166602
  H         7.5020343887        4.5116073434        1.8701485147
  H         7.3534935611        2.7153084674        2.0581682947
  C         7.1957532404        3.8939369373        3.9964414586
  H         7.7380256907        3.3108071388        4.7413595406
  C         7.2903587767        5.3687182370        4.2015445999
  O         6.9748510574        5.8681288084        3.1202488402
  O         7.6283478414        5.8350465214        5.3012071119
  C         5.6848304156        3.5572728418        4.1115079727
  H         5.1873718120        4.0758011618        3.2289234734
  H         5.3668294906        4.2290924814        4.9016831182
  C         5.2696195158        1.9783313798        4.3468889283
  H         5.9923502293        1.5616376055        3.6202743792
  C         5.5295655937        1.6350419596        5.8219923982
  O         5.7214663690        2.5945675712        6.6781172025
  O         5.5069531147        0.4095372299        6.0293365097
  C         3.7853479440        1.6123930349        3.7290141611
  H         3.9135431957        1.6135221636        2.6750241462
  H         3.4715667100        0.4608657565        3.9343875981
  C         2.6930420087        2.6745642196        4.0192033743
  H         3.1329165053        3.7004897200        3.7868008340
  C         1.4698893104        2.7866762537        2.9710883907
  O         1.7959818633        3.2210629430        1.7946182192
  O         0.2854728269        2.7118825307        3.3483413803
  C         2.2616278507        2.6245574227        5.4144487283
  H         2.3565205711        1.6358401087        5.8856505657
  H         2.9183647927        3.1804124605        6.1443373816
  H         1.2375794291        2.8743178966        5.5280432311
 Cu        19.9380081663        3.9878568254        6.9555216442
 Pb        13.3854029470        4.1457028110        6.4382861467
  O        20.7782288602        7.0017235792       10.4052738197
  H        20.8576906873        5.9580923422       10.4043888730
  H        20.8951431898        7.0374255611       11.3843577141
  O        18.2623947698        4.8551718894        9.8431484546
  H        18.9261584705        4.5572832530       10.4671342869
  H        18.1325109134        5.6839973940       10.3828275628
  O        15.0889478281        1.5328552910        7.6970780410
  H        15.0426069336        1.5848072650        8.6914418185
  H        14.8958172320        0.4956101546        7.4064434060
  O        12.3097205365        5.8465712577        8.4660311307
  H        12.0533367127        5.7623553661        9.4095548868
  H        12.1154924092        6.9485239037        8.2014757206
  O        19.1427547182        5.8593511568        7.1078901033
  H        18.3086137519        5.7926528179        7.6018250365
  H        19.3594832833        6.8769479179        6.7391776356
  O        21.2263483609        2.6183715119        6.3529386364
  H        22.1928013865        2.6910647302        6.5089332796
  H        21.0014546989        1.6133334030        6.5680735005
  O        17.6124348363        0.4060702598        4.5805398445
  H        17.5096538594       -0.6643458767        4.4187915325
  H        18.3898876462        0.4151534038        5.2218511510
  O        14.8241036585        5.8852844059        7.4981042180
  H        15.7489079890        5.8216548478        7.0197990720
  H        14.6901852188        6.9385267636        7.6039519994
  O        10.7974887669        1.5675220421        5.6960318894
  H        10.7717696908        0.5305044677        5.8499302349
  H        10.5159237243        1.6153669460        4.7167955797
  O        24.2509303064        4.5890595785        9.1665893794
  H        24.1415382633        4.5397290594        8.1842672665
  H        24.9379976775        5.2797507179        9.1949176954
  O         9.4248816448        4.5884089333        7.2395341533
  H         9.0817119399        4.4008415419        8.0993714107
  H         8.6333839151        4.6956953114        6.6741917449
  O        11.6810044651        8.0835282075        6.9733006656
  H        11.8749755778        8.9743636504        6.5707456652
  H        11.7194733166        7.1402096682        6.4130100940
  O        16.3731120471        5.8809576909        5.8322525552
  H        17.3077920970        5.7431541869        5.4186058773
  H        16.2331727666        6.9284846962        5.8547369147
  O        12.8838428156       -0.8056889138        7.9938196535
  H        12.3409585921       -0.7840234389        8.8443656669
  H        13.8428716349       -0.7878994646        8.3248506094
  O        19.4917222385        2.6687971037        9.0817912511
  H        19.2854285068        1.6634182570        9.2749579936
  H        20.4222920319        2.7602447612        9.4793249529
  O        20.2824562766        8.1202442192        5.5321694507
  H        20.4855059444        8.1101131025        4.5482871035
  H        20.2188573006        9.0696152898        5.7531472398
  O        14.5688307175        7.0582619362        2.9052954295
  H        15.2340876720        7.0062920882        2.1276667152
  H        14.3673436418        8.0348752682        2.8319957182
  O        11.0846529056        1.6419623309        8.7543836227
  H        10.4740972341        1.6580143380        9.4692257742
  H        10.6959450978        1.6120679589        7.8700582304
  O        14.2311931390        2.6531440700       11.0737524063
  H        13.9972757780        1.7413505819       11.4360796628
  H        15.2221080017        2.7522921141       11.2067492082
  O        16.0893958517        3.6249756105        9.0942428937
  H        17.0522786172        3.6739315122        9.3820225314
  H        15.7441292090        4.5600179412        9.2931951442
  O        14.3018630984        5.7922057848       10.9986743986
  H        14.1378607060        4.8027072348       11.0046617437
  H        15.2290324165        5.7977816991       11.3401543173
  O        21.4798594978        4.4115781456        9.8544822353
  H        21.3850762543        4.6928170437        8.9059797371
  H        22.5070170319        4.3683854161        9.7617684437
     166
 i =      275, time =       82.500, E =     -1044.3765548309
  C        27.9596847138        5.7279697822        6.2318390458
  O        27.7418860748        7.0090116960        6.5218102410
  O        28.9113477834        4.8582461275        5.9225648648
  C        26.5745741226        4.8073449382        6.3925191014
  H        26.4611844310        3.8927787872        5.8591198165
  H        26.3854175424        4.5662031783        7.4472838204
  C        25.4604083618        5.8934152817        6.0261673763
  H        24.4971732560        5.8536184408        6.6389383329
  H        25.8918376275        6.8894747921        6.2531016976
  C        25.2483253693        5.7804226637        4.5358743951
  H        26.3004380357        5.7204159098        4.2411053080
  C        25.1283637519        6.8972896333        3.0528776970
  O        25.0820318765        8.1141610178        3.0305934771
  O        25.2976467567        5.8925748692        2.2745253227
  C        24.4551989262        4.5313960487        4.0105032545
  H        24.6585844716        4.4667167493        2.9536460880
  H        24.8322825462        3.6001865340        4.4238716354
  C        22.9717699419        4.5913955775        4.2605877172
  H        22.7037854697        5.7074334584        4.1662981214
  C        23.0155343155        4.3746938217        5.8568474757
  O        22.0639785341        4.6541466957        6.6285744968
  O        24.0451293727        3.7323328319        6.3552469909
  C        21.9012526443        3.8521380679        3.3180327978
  H        22.3661707651        3.9206698900        2.3532309656
  H        21.7169849985        2.7812324546        3.6349815606
  C        20.6606537945        4.7319940888        3.2534012665
  H        20.3724481285        5.0009131972        4.2963086090
  C        20.8738193299        5.9450690787        2.3208483486
  O        21.6827574137        5.7983149509        1.2991419301
  O        20.2484947310        7.0427211539        2.6406363946
  C        19.0577148030        4.5194236189        2.6383510805
  H        19.0742348247        4.3920071340        1.5625315022
  H        18.7494360275        5.5975858537        2.6881263942
  C        18.2534083198        3.5030196176        3.4086625784
  H        18.9106662221        2.6392910206        3.2219287761
  C        18.3321544198        3.6133600232        4.8552723523
  O        18.2672886733        4.7708117605        5.2199396104
  O        18.7110872285        2.6906501389        5.6309812465
  C        16.7346686188        3.2026872926        3.1228354774
  H        16.5802180401        2.6594225844        2.2072619242
  H        16.2952164149        2.7077723267        3.9775348887
  C        16.0613883574        4.6552228968        2.9730098966
  H        16.7543632343        5.4814204633        3.3007296134
  C        15.9587402567        4.6951148729        1.3897174027
  O        16.3993231226        5.8027369520        0.8316981942
  O        15.6203328687        3.5932080442        0.9076003814
  C        14.8600329132        4.6978062688        4.0102694874
  H        15.3142791456        4.5664217943        5.0173415443
  H        14.6357641740        5.7737547837        4.1229382187
  C        14.4892204005        1.6427963149        3.3984136756
  O        14.6918469356        1.6228677822        2.1944319234
  O        14.4582393324        1.5940277625        4.6559036726
  C        13.7816900117        3.8315502948        3.4000314998
  H        13.7533630067        4.1457739863        2.3894675399
  C        12.3665936787        3.4765878729        3.8590088567
  H        11.9844907094        2.6429751794        3.1471536967
  H        12.2346372292        2.7617161247        4.6977623692
  C        11.5240677744        4.6225717361        3.4320241841
  H        11.7445372255        4.7021710024        2.3503529136
  C        12.0188724514        5.9168412119        3.9733846354
  O        12.7623677293        5.8569332096        5.1883352647
  O        11.7393585929        7.0378913575        3.5581423997
  C         9.9783258718        4.6670916162        3.4716604167
  H         9.6887053384        4.5870496621        4.5364067372
  H         9.6727569428        5.7302509044        3.2910994199
  C         9.2857561335        3.6565075250        2.5211790608
  H         9.6444121215        2.6790406844        2.9363777154
  C         9.9520499752        3.6692315523        1.0119663660
  O         9.5680581513        2.7022340026        0.2244596492
  O        10.8581169739        4.5582280236        0.7288838700
  C         7.7538547893        3.6221123534        2.5968203786
  H         7.5028483721        4.5252019357        1.8792460554
  H         7.3527044372        2.7202286929        2.0533603013
  C         7.1947550715        3.8934948610        3.9944020459
  H         7.7421203638        3.2930756918        4.7408608788
  C         7.2873077278        5.3670139043        4.2030084491
  O         6.9739167535        5.8655066485        3.1224922785
  O         7.6270705997        5.8342374814        5.3002079018
  C         5.6846942054        3.5544503595        4.1080971817
  H         5.1882714405        4.0768252458        3.2246066628
  H         5.3657938150        4.2242450058        4.8999251623
  C         5.2691680084        1.9742172228        4.3459039273
  H         5.9987789755        1.5607737483        3.6192974194
  C         5.5289531440        1.6354889279        5.8228393858
  O         5.7206614070        2.5962092613        6.6788141080
  O         5.5116132126        0.4082027451        6.0297884384
  C         3.7854285594        1.6109649978        3.7291434880
  H         3.9161535872        1.6142689081        2.6740148369
  H         3.4787722826        0.4640944446        3.9278795065
  C         2.6911902249        2.6730520200        4.0181454562
  H         3.1260744068        3.6963579069        3.7836596396
  C         1.4696305675        2.7839688786        2.9665450855
  O         1.7946782802        3.2184922913        1.7922571589
  O         0.2860264150        2.7070138132        3.3472991641
  C         2.2640523040        2.6247813953        5.4147960101
  H         2.3545089549        1.6318293492        5.8890468623
  H         2.9125526109        3.1693881017        6.1511733351
  H         1.2357794566        2.8684202808        5.5248822465
 Cu        19.9377339705        3.9872896221        6.9550791417
 Pb        13.3856239233        4.1474126456        6.4389146167
  O        20.7794767085        7.0020442482       10.4052849410
  H        20.8695369554        5.9709570991       10.4070419574
  H        20.8908931387        7.0402698487       11.3812273886
  O        18.2605176180        4.8529618068        9.8511238923
  H        18.9266597151        4.5515283566       10.4754317767
  H        18.1311000058        5.6881124062       10.3902569689
  O        15.0887168895        1.5318312339        7.6979434128
  H        15.0476463415        1.5741897967        8.6912975956
  H        14.8889605165        0.4863967793        7.4158993381
  O        12.3088822189        5.8444247766        8.4663655798
  H        12.0580338417        5.7659630096        9.4175731071
  H        12.1184004738        6.9469415822        8.2000564668
  O        19.1410084354        5.8612015367        7.1112585947
  H        18.3015045274        5.7994043062        7.5895351987
  H        19.3537114735        6.8731218806        6.7401209459
  O        21.2284445675        2.6203574902        6.3490719804
  H        22.1885133022        2.6927187781        6.5086091774
  H        21.0071392577        1.6093373010        6.5690841350
  O        17.6069893571        0.4055196677        4.5796714811
  H        17.5140390784       -0.6656442354        4.4129872747
  H        18.3983591959        0.4189475952        5.2155551552
  O        14.8240903470        5.8855472553        7.5000946091
  H        15.7449331007        5.8150149881        7.0223018793
  H        14.6960138739        6.9380873445        7.5974059966
  O        10.7957049336        1.5659674495        5.6992010265
  H        10.7693519719        0.5274301949        5.8592453303
  H        10.5214695224        1.6162478128        4.7204312683
  O        24.2522040838        4.5923975018        9.1664635211
  H        24.1470816992        4.5424124523        8.1849261563
  H        24.9438907914        5.2734283779        9.1933884282
  O         9.4250712628        4.5882860231        7.2417081369
  H         9.0868190166        4.3929589440        8.1031137579
  H         8.6408674741        4.7010804757        6.6801533390
  O        11.6823145945        8.0834969268        6.9761351466
  H        11.8668638836        8.9731885270        6.5768266208
  H        11.7167005339        7.1375475689        6.4163734443
  O        16.3705907585        5.8806146414        5.8323851439
  H        17.3022546787        5.7370267539        5.4240064464
  H        16.2494589840        6.9295440672        5.8497864338
  O        12.8872150209       -0.8080465560        7.9964156711
  H        12.3507296770       -0.7868909983        8.8575765255
  H        13.8488533420       -0.7873536249        8.3197207406
  O        19.4938946440        2.6676427113        9.0814420648
  H        19.2965844484        1.6617005526        9.2795082417
  H        20.4244064544        2.7645498221        9.4772919871
  O        20.2813561783        8.1191810814        5.5340852645
  H        20.4898862177        8.1110275312        4.5447585801
  H        20.2120668294        9.0663330788        5.7523068135
  O        14.5726613854        7.0565257514        2.9008232856
  H        15.2371470434        7.0125765141        2.1238163557
  H        14.3703672547        8.0422791622        2.8362298684
  O        11.0807976399        1.6418204403        8.7521675987
  H        10.4648131874        1.6603508732        9.4607479678
  H        10.6866084933        1.6061293540        7.8637882654
  O        14.2308677746        2.6561476072       11.0759195728
  H        13.9967205887        1.7474788450       11.4411757444
  H        15.2243518370        2.7489077294       11.2186413712
  O        16.0873022661        3.6251977988        9.0928896295
  H        17.0439791009        3.6744420312        9.3742908261
  H        15.7475498071        4.5523536356        9.2974524851
  O        14.3020960865        5.7960463617       11.0029559292
  H        14.1332098609        4.8165977128       11.0060805352
  H        15.2286271794        5.7987061577       11.3386057851
  O        21.4804691570        4.4172449535        9.8545478755
  H        21.3854642444        4.6859819577        8.9020503429
  H        22.5045604026        4.3727065038        9.7660800291
     166
 i =      276, time =       82.800, E =     -1044.3791334139
  C        27.9595185026        5.7297943792        6.2328862493
  O        27.7440443850        7.0074763038        6.5178158899
  O        28.9124886497        4.8565883217        5.9262845054
  C        26.5752820570        4.8056501567        6.3906220012
  H        26.4596498405        3.8990431778        5.8599500994
  H        26.3887688205        4.5695294108        7.4443595500
  C        25.4615373353        5.8954009406        6.0286888201
  H        24.4993815842        5.8511428688        6.6400436460
  H        25.8928196998        6.8966257204        6.2464666963
  C        25.2474717908        5.7843499772        4.5380313788
  H        26.2968273473        5.7187847092        4.2385805819
  C        25.1281535393        6.8923879596        3.0512952524
  O        25.0858752556        8.1129397385        3.0284435138
  O        25.2958087330        5.8885931618        2.2731122355
  C        24.4562625921        4.5323377548        4.0144963556
  H        24.6585192220        4.4732616800        2.9551796057
  H        24.8357488272        3.6053394137        4.4176429920
  C        22.9726897725        4.5932913604        4.2627193833
  H        22.6992760966        5.7154596231        4.1635772199
  C        23.0172270986        4.3745832171        5.8553953865
  O        22.0652430226        4.6523197607        6.6265224312
  O        24.0462291447        3.7330598628        6.3541040694
  C        21.8988397549        3.8558376856        3.3174078644
  H        22.3652382534        3.9274962161        2.3583776381
  H        21.7232511389        2.7797435869        3.6404485131
  C        20.6613359841        4.7344990318        3.2514643144
  H        20.3689237208        5.0050682145        4.2963915250
  C        20.8734142729        5.9451745871        2.3225879368
  O        21.6837997588        5.8011865772        1.3001037219
  O        20.2486653984        7.0445999318        2.6402751427
  C        19.0573504123        4.5179394163        2.6373963556
  H        19.0717635769        4.3865903863        1.5610550778
  H        18.7465941836        5.5885180726        2.6762134053
  C        18.2549761704        3.5024679733        3.4088663730
  H        18.9063139783        2.6341748632        3.2240179467
  C        18.3321459459        3.6123538708        4.8544749234
  O        18.2683424447        4.7706417048        5.2187584474
  O        18.7127734390        2.6925593357        5.6294171018
  C        16.7350964556        3.2066634643        3.1228307419
  H        16.5939653003        2.6636863129        2.2056177098
  H        16.2982053485        2.6998158158        3.9741226803
  C        16.0625226821        4.6566263415        2.9717100936
  H        16.7496050055        5.4905295220        3.2987885830
  C        15.9605057282        4.6926772555        1.3878543752
  O        16.3979319242        5.8017098648        0.8277026475
  O        15.6239398143        3.5899777284        0.9100387136
  C        14.8613114276        4.6948414409        4.0048275280
  H        15.3140702955        4.5652503919        5.0199476036
  H        14.6385312826        5.7695771751        4.1244803892
  C        14.4904694874        1.6448622143        3.3967476251
  O        14.6938226388        1.6250664230        2.1921785033
  O        14.4582637110        1.5945920759        4.6528888344
  C        13.7805394885        3.8323005908        3.3956488143
  H        13.7502848689        4.1531375142        2.3863698611
  C        12.3659074330        3.4757003014        3.8564170054
  H        11.9884321910        2.6381722289        3.1499618923
  H        12.2325710200        2.7650164490        4.6964825037
  C        11.5226568056        4.6220047057        3.4338357290
  H        11.7438723559        4.7094364925        2.3532002876
  C        12.0196615977        5.9141910386        3.9737986110
  O        12.7649698285        5.8532162113        5.1883479955
  O        11.7421009934        7.0373083200        3.5584824993
  C         9.9762208739        4.6664596127        3.4718637455
  H         9.6818652889        4.5799981704        4.5345101425
  H         9.6701708968        5.7178712698        3.2846689947
  C         9.2850141398        3.6557655194        2.5193623668
  H         9.6484286786        2.6790312894        2.9359016828
  C         9.9528564500        3.6697079890        1.0110058074
  O         9.5652344079        2.7007377857        0.2236091076
  O        10.8608384108        4.5576147480        0.7294716605
  C         7.7532686021        3.6191794996        2.5946860243
  H         7.5032394214        4.5374787403        1.8906926052
  H         7.3513905593        2.7269564129        2.0475967543
  C         7.1941413891        3.8924582881        3.9922690686
  H         7.7450562619        3.2779898545        4.7402770209
  C         7.2842699651        5.3654695976        4.2034589345
  O         6.9730678872        5.8632910118        3.1242999458
  O         7.6255714628        5.8339817282        5.2989814141
  C         5.6847107050        3.5519025346        4.1042801489
  H         5.1907430792        4.0776003330        3.2216493140
  H         5.3640617849        4.2182832794        4.9004043822
  C         5.2689021936        1.9711104956        4.3450640959
  H         6.0056281721        1.5622157089        3.6177304015
  C         5.5285387818        1.6360152891        5.8236075148
  O         5.7197576924        2.5982572661        6.6791028357
  O         5.5170044587        0.4068378869        6.0304950774
  C         3.7842982289        1.6098526595        3.7289229989
  H         3.9179792569        1.6148476876        2.6710251983
  H         3.4848252168        0.4684105914        3.9222141861
  C         2.6890525309        2.6712700292        4.0163527282
  H         3.1222547382        3.6904443609        3.7797729572
  C         1.4692379763        2.7812692471        2.9617168932
  O         1.7937592973        3.2164802398        1.7892841401
  O         0.2871473331        2.7024716968        3.3461760563
  C         2.2666102539        2.6256434528        5.4154718972
  H         2.3512679274        1.6287422909        5.8889372657
  H         2.9058919446        3.1600359826        6.1578802426
  H         1.2299266808        2.8628459592        5.5214192776
 Cu        19.9376494932        3.9866553668        6.9544539922
 Pb        13.3859434824        4.1489893227        6.4395085524
  O        20.7803089887        7.0025965432       10.4051461478
  H        20.8824250777        5.9849827721       10.4080763610
  H        20.8861057369        7.0434592839       11.3790060856
  O        18.2586016289        4.8510619770        9.8594776424
  H        18.9279699395        4.5448390185       10.4841198532
  H        18.1250655753        5.6905167311       10.3977118572
  O        15.0889947406        1.5305953965        7.6992149873
  H        15.0519279347        1.5648138960        8.6899701372
  H        14.8818487716        0.4752064063        7.4247091090
  O        12.3082552640        5.8423102183        8.4665016621
  H        12.0660165254        5.7709823986        9.4254433787
  H        12.1237174061        6.9444742838        8.2012665286
  O        19.1394440051        5.8633472887        7.1138856771
  H        18.2933473009        5.8048921355        7.5758902071
  H        19.3459907346        6.8669610357        6.7418090404
  O        21.2304862209        2.6223763417        6.3454449030
  H        22.1859977138        2.6919053245        6.5096511270
  H        21.0130838378        1.6077757157        6.5680469945
  O        17.6017799525        0.4042060121        4.5788341003
  H        17.5177692624       -0.6702566530        4.4083657573
  H        18.4050246745        0.4242650340        5.2099901831
  O        14.8247914302        5.8852006104        7.5018072119
  H        15.7394264642        5.8095148050        7.0265255421
  H        14.7022184106        6.9376065617        7.5928057697
  O        10.7940533427        1.5647701902        5.7026591200
  H        10.7650347888        0.5243635778        5.8671292642
  H        10.5255855038        1.6168839403        4.7274240961
  O        24.2527715106        4.5957360198        9.1661814750
  H        24.1517006671        4.5459490637        8.1852466275
  H        24.9492331009        5.2662984903        9.1943872185
  O         9.4255243882        4.5878398909        7.2441081179
  H         9.0931368426        4.3844233131        8.1081482219
  H         8.6476090096        4.7068729853        6.6860955368
  O        11.6831793980        8.0833076285        6.9791959053
  H        11.8601129111        8.9721686499        6.5842127314
  H        11.7173565427        7.1332107738        6.4187796955
  O        16.3682778508        5.8799635382        5.8328180699
  H        17.2952376734        5.7319644709        5.4295840997
  H        16.2659216086        6.9299113149        5.8442372520
  O        12.8910509224       -0.8104334437        7.9991465369
  H        12.3599423091       -0.7877588693        8.8715733719
  H        13.8527375360       -0.7911605643        8.3131056390
  O        19.4965100006        2.6664535130        9.0804810347
  H        19.3094352556        1.6613365328        9.2831379921
  H        20.4255103069        2.7708579177        9.4750773288
  O        20.2799667035        8.1183989816        5.5355014126
  H        20.4928084468        8.1118764550        4.5424638529
  H        20.2060150218        9.0651824100        5.7531871040
  O        14.5765531997        7.0547940823        2.8963446596
  H        15.2368940689        7.0203092833        2.1203282746
  H        14.3759154364        8.0501466567        2.8414992689
  O        11.0773844676        1.6410658681        8.7500529923
  H        10.4532599341        1.6607410910        9.4519944681
  H        10.6769984163        1.5999571210        7.8569072385
  O        14.2302997295        2.6597601319       11.0779312123
  H        13.9949833079        1.7508091484       11.4437501150
  H        15.2262109026        2.7439695312       11.2320038847
  O        16.0852975853        3.6254174177        9.0917071905
  H        17.0331527698        3.6764997126        9.3661738453
  H        15.7500853337        4.5439655421        9.3021446981
  O        14.3023242665        5.7996640064       11.0070653829
  H        14.1287889171        4.8287985259       11.0091121179
  H        15.2298251527        5.7971574627       11.3416586606
  O        21.4810105856        4.4222037402        9.8543303409
  H        21.3831151328        4.6808968153        8.8991978402
  H        22.5013938709        4.3771040134        9.7719112054
     166
 i =      277, time =       83.100, E =     -1044.3806240141
  C        27.9586192719        5.7317371559        6.2344879338
  O        27.7461801784        7.0062066009        6.5135685960
  O        28.9138898080        4.8551493398        5.9300587351
  C        26.5757702821        4.8050965451        6.3884697125
  H        26.4573630283        3.9040196593        5.8594579580
  H        26.3910329553        4.5718049018        7.4409694206
  C        25.4625807056        5.8976801404        6.0312665066
  H        24.5025038740        5.8499263816        6.6411142920
  H        25.8920025734        6.9033929417        6.2435554171
  C        25.2473050117        5.7880483867        4.5407807066
  H        26.2939551011        5.7167405895        4.2374961076
  C        25.1283102932        6.8876322819        3.0500795966
  O        25.0899510212        8.1118745412        3.0255432454
  O        25.2938817878        5.8846850183        2.2713583421
  C        24.4566775564        4.5333968479        4.0185352821
  H        24.6589221757        4.4807385322        2.9571405561
  H        24.8392560915        3.6092501428        4.4115276055
  C        22.9735379813        4.5951795596        4.2642494572
  H        22.6956913376        5.7212676657        4.1606568861
  C        23.0190720811        4.3747559487        5.8539900434
  O        22.0666261401        4.6505080039        6.6243001075
  O        24.0471221342        3.7336803583        6.3528799488
  C        21.8970750237        3.8593661929        3.3161981963
  H        22.3652210814        3.9334782485        2.3609517536
  H        21.7302747152        2.7778405910        3.6455762767
  C        20.6615778704        4.7374135661        3.2498879045
  H        20.3684471141        5.0078337204        4.2935671640
  C        20.8734434023        5.9454209562        2.3236629352
  O        21.6842619587        5.8038542350        1.3011485071
  O        20.2486634536        7.0459374782        2.6399442778
  C        19.0576001989        4.5167641644        2.6369887456
  H        19.0726295357        4.3784283914        1.5594008461
  H        18.7453367283        5.5799034668        2.6653597824
  C        18.2565295042        3.5014383297        3.4085110919
  H        18.9005749823        2.6307365545        3.2279942464
  C        18.3320241374        3.6116110472        4.8532626007
  O        18.2691607058        4.7710520873        5.2178947144
  O        18.7146437016        2.6941433598        5.6281302597
  C        16.7360600427        3.2105157852        3.1228617499
  H        16.6057313177        2.6655705036        2.2042828081
  H        16.3011128870        2.6941663195        3.9709039743
  C        16.0634476088        4.6571806934        2.9705148715
  H        16.7442273146        5.4969154371        3.2981656931
  C        15.9625000452        4.6901277383        1.3852755518
  O        16.3972268821        5.8008908890        0.8236455421
  O        15.6271469011        3.5877785168        0.9121660492
  C        14.8624315273        4.6912209342        3.9991245715
  H        15.3121986823        4.5645124319        5.0218405555
  H        14.6410355122        5.7670335324        4.1212790159
  C        14.4919754750        1.6472325580        3.3950735111
  O        14.6961050881        1.6266561057        2.1902470553
  O        14.4581944566        1.5959005729        4.6498905969
  C        13.7790686960        3.8331517283        3.3909567993
  H        13.7468463473        4.1609790067        2.3850678858
  C        12.3646467556        3.4746861606        3.8536239385
  H        11.9928583572        2.6381708836        3.1525163922
  H        12.2316200071        2.7679242177        4.6958665394
  C        11.5215670469        4.6212112635        3.4355638748
  H        11.7424323294        4.7173386915        2.3533297275
  C        12.0205798275        5.9120599588        3.9746449422
  O        12.7673565517        5.8498671843        5.1889094524
  O        11.7449685469        7.0366295363        3.5589364610
  C         9.9745955334        4.6654277659        3.4719629332
  H         9.6753184879        4.5728299630        4.5318414809
  H         9.6692649924        5.7064967432        3.2790357755
  C         9.2841834835        3.6551391123        2.5178415130
  H         9.6541738718        2.6790041630        2.9371723021
  C         9.9534761965        3.6698495912        1.0101087214
  O         9.5623511151        2.6988988617        0.2222868281
  O        10.8634772381        4.5570148140        0.7300235529
  C         7.7525455992        3.6172345052        2.5930231102
  H         7.5027297810        4.5502427948        1.9025090980
  H         7.3507900145        2.7329218273        2.0435566241
  C         7.1935547966        3.8912305181        3.9906406345
  H         7.7462483799        3.2645514034        4.7413437657
  C         7.2817210231        5.3640442901        4.2036235567
  O         6.9727543278        5.8614786241        3.1260283400
  O         7.6240595824        5.8330564357        5.2979453614
  C         5.6839590797        3.5489864234        4.1004010117
  H         5.1925072973        4.0757486443        3.2214189954
  H         5.3621555848        4.2143286467        4.9022479244
  C         5.2683838573        1.9668807207        4.3442558157
  H         6.0127021003        1.5624053167        3.6168936662
  C         5.5286417879        1.6376241721        5.8240967260
  O         5.7187571625        2.6003973318        6.6791927232
  O         5.5222930562        0.4047689989        6.0304501023
  C         3.7832431414        1.6086678171        3.7283909603
  H         3.9203147198        1.6151395776        2.6702754777
  H         3.4953554858        0.4732938278        3.9166591097
  C         2.6869868432        2.6699780178        4.0144302820
  H         3.1213781607        3.6824181790        3.7763835153
  C         1.4689062066        2.7783192442        2.9572560061
  O         1.7929560107        3.2143810318        1.7869469827
  O         0.2882208566        2.6977667423        3.3455616263
  C         2.2692456521        2.6263608953        5.4157329832
  H         2.3476756777        1.6257438246        5.8894134815
  H         2.9010036598        3.1522605211        6.1623348895
  H         1.2261898888        2.8590599482        5.5195626779
 Cu        19.9375664637        3.9862717007        6.9536278385
 Pb        13.3861187926        4.1504125795        6.4401681212
  O        20.7812554016        7.0042264938       10.4048815627
  H        20.8957937964        6.0026752259       10.4094649912
  H        20.8810582227        7.0488488797       11.3769830716
  O        18.2561515001        4.8491458723        9.8678868053
  H        18.9281841574        4.5348686484       10.4910104820
  H        18.1204521885        5.6915168125       10.4025043712
  O        15.0891675963        1.5295768440        7.6995801768
  H        15.0542863792        1.5584074663        8.6883520690
  H        14.8775460398        0.4656515820        7.4337511165
  O        12.3084401141        5.8403909042        8.4662463643
  H        12.0774328840        5.7772966968        9.4296071181
  H        12.1301752902        6.9416325710        8.2037238129
  O        19.1381433143        5.8651912527        7.1169017814
  H        18.2845745324        5.8102179010        7.5628162278
  H        19.3373546675        6.8600160320        6.7435041974
  O        21.2318996566        2.6241192750        6.3418678641
  H        22.1830283771        2.6934264999        6.5124555427
  H        21.0196325970        1.6067685448        6.5671451331
  O        17.5964268504        0.4035032445        4.5776962703
  H        17.5205692399       -0.6754272059        4.4049444184
  H        18.4109211910        0.4308165590        5.2034659200
  O        14.8252609132        5.8853613868        7.5035111358
  H        15.7324406059        5.8064758254        7.0326270208
  H        14.7075810402        6.9375856136        7.5887193599
  O        10.7924451910        1.5636026470        5.7059155078
  H        10.7601874472        0.5200195279        5.8740250064
  H        10.5305720569        1.6176845562        4.7349698658
  O        24.2536842349        4.5992105411        9.1665284365
  H        24.1594306195        4.5489928871        8.1827130268
  H        24.9541594271        5.2611149118        9.1967163038
  O         9.4266622002        4.5870497953        7.2458508249
  H         9.0973577084        4.3768428143        8.1133881764
  H         8.6530218307        4.7113101124        6.6903236905
  O        11.6836125511        8.0830413774        6.9826633739
  H        11.8529392193        8.9696173873        6.5882780820
  H        11.7196768952        7.1282523863        6.4195133973
  O        16.3664166558        5.8797401356        5.8337437965
  H        17.2887273493        5.7294531339        5.4368136293
  H        16.2843947818        6.9289887774        5.8382884629
  O        12.8948884037       -0.8128097579        8.0019715607
  H        12.3679348268       -0.7869972938        8.8835020577
  H        13.8565826846       -0.7965004367        8.3056902237
  O        19.4987302904        2.6654193197        9.0796308229
  H        19.3181120629        1.6610800788        9.2851717374
  H        20.4264292992        2.7736446306        9.4741020236
  O        20.2791578698        8.1172686084        5.5370058761
  H        20.4937532984        8.1123639967        4.5405864807
  H        20.1997408406        9.0657714288        5.7544878034
  O        14.5803328031        7.0528005817        2.8914253753
  H        15.2388333792        7.0291674017        2.1173295743
  H        14.3814434569        8.0581104690        2.8457337207
  O        11.0735429574        1.6399948472        8.7480241957
  H        10.4389812696        1.6587518519        9.4414400372
  H        10.6660698567        1.5951902309        7.8507365304
  O        14.2295643041        2.6634654818       11.0803086186
  H        13.9926043952        1.7527203696       11.4476510123
  H        15.2257900393        2.7382272594       11.2464483735
  O        16.0834658846        3.6252665765        9.0904601772
  H        17.0228632758        3.6776281358        9.3560892588
  H        15.7538715401        4.5356035555        9.3066056234
  O        14.3026729796        5.8029073976       11.0108275258
  H        14.1239489046        4.8416537483       11.0118880466
  H        15.2330371398        5.7956814453       11.3458530015
  O        21.4816614337        4.4273654473        9.8533666799
  H        21.3799612866        4.6753184970        8.8981174331
  H        22.4985489681        4.3847871872        9.7750228685
     166
 i =      278, time =       83.400, E =     -1044.3823705547
  C        27.9575563167        5.7337026139        6.2359864197
  O        27.7485982169        7.0048544807        6.5090018944
  O        28.9156326640        4.8539280794        5.9340385418
  C        26.5758598847        4.8043648548        6.3863537234
  H        26.4581201223        3.9079879639        5.8560717526
  H        26.3935036340        4.5750673251        7.4395284327
  C        25.4627917625        5.8992403021        6.0344512201
  H        24.5078350331        5.8484135534        6.6430350711
  H        25.8910657167        6.9113896910        6.2397845135
  C        25.2464747170        5.7911441829        4.5430405857
  H        26.2900600919        5.7148190912        4.2358395119
  C        25.1282975250        6.8825389017        3.0495067876
  O        25.0945892553        8.1106116483        3.0228988464
  O        25.2919591581        5.8811738338        2.2699604870
  C        24.4575869089        4.5349313524        4.0219895027
  H        24.6622906858        4.4892597075        2.9594511890
  H        24.8441367959        3.6125815916        4.4102072204
  C        22.9743224095        4.5978541177        4.2664585331
  H        22.6901563886        5.7240344811        4.1612526432
  C        23.0211105899        4.3749602710        5.8520089271
  O        22.0681271551        4.6484395551        6.6225042273
  O        24.0481511710        3.7342836099        6.3516723084
  C        21.8952219575        3.8618381419        3.3148643510
  H        22.3651511585        3.9381215421        2.3641624807
  H        21.7358072455        2.7771777755        3.6487170984
  C        20.6620156672        4.7397897024        3.2479338772
  H        20.3685778031        5.0093472131        4.2886070965
  C        20.8739934056        5.9459331449        2.3252211890
  O        21.6844033007        5.8065286706        1.3018979672
  O        20.2488655226        7.0470664196        2.6387335527
  C        19.0579883646        4.5152756821        2.6359181425
  H        19.0719054810        4.3695414492        1.5577928710
  H        18.7441957630        5.5714293974        2.6550111960
  C        18.2584235321        3.5001808284        3.4075744090
  H        18.8930450259        2.6257592522        3.2293458196
  C        18.3317220673        3.6107083127        4.8525647557
  O        18.2700878218        4.7706266134        5.2168138696
  O        18.7162306832        2.6960316621        5.6267445687
  C        16.7369627898        3.2149082203        3.1230448674
  H        16.6179130022        2.6707968282        2.2021076464
  H        16.3032624875        2.6887884856        3.9645976826
  C        16.0643174391        4.6574142771        2.9690221043
  H        16.7365495872        5.5037956708        3.2964550070
  C        15.9643863205        4.6881886782        1.3827112251
  O        16.3965038075        5.8001689894        0.8198945754
  O        15.6303069175        3.5853789846        0.9139140254
  C        14.8629854766        4.6882634681        3.9933829341
  H        15.3087574571        4.5631296011        5.0244961145
  H        14.6426058111        5.7664681871        4.1170769419
  C        14.4935124421        1.6494574157        3.3932738823
  O        14.6982971201        1.6278083433        2.1879609688
  O        14.4580297344        1.5977564609        4.6470493585
  C        13.7777356370        3.8342149077        3.3872635680
  H        13.7442681054        4.1710586557        2.3816754120
  C        12.3639330490        3.4733555521        3.8512356462
  H        11.9948402162        2.6409008003        3.1549640696
  H        12.2289557840        2.7706124968        4.6955733473
  C        11.5207601029        4.6198310183        3.4377171982
  H        11.7379897044        4.7244263317        2.3501877240
  C        12.0223154620        5.9093983458        3.9758607535
  O        12.7699689900        5.8467469661        5.1895232608
  O        11.7483638332        7.0359815650        3.5596833114
  C         9.9726390530        4.6647377205        3.4711561791
  H         9.6672641436        4.5676430842        4.5280523591
  H         9.6688834529        5.6944681054        3.2723251365
  C         9.2834190951        3.6542365049        2.5165550588
  H         9.6603215411        2.6784813708        2.9385858932
  C         9.9536591788        3.6708931080        1.0090741874
  O         9.5596994749        2.6971716192        0.2209153443
  O        10.8661909369        4.5564318617        0.7310551082
  C         7.7517644848        3.6157365855        2.5915036600
  H         7.5031813704        4.5586039462        1.9146241474
  H         7.3502506836        2.7386010183        2.0389031455
  C         7.1921645046        3.8895577024        3.9894291367
  H         7.7475112926        3.2542936073        4.7422557787
  C         7.2790424153        5.3619586116        4.2034723452
  O         6.9725640309        5.8601273765        3.1275516883
  O         7.6230362378        5.8324258499        5.2973664065
  C         5.6829338965        3.5458235264        4.0975830657
  H         5.1934032439        4.0724735199        3.2210693083
  H         5.3622106220        4.2083545844        4.9061365617
  C         5.2684225017        1.9629290823        4.3428208255
  H         6.0171461930        1.5627824604        3.6175870387
  C         5.5289831701        1.6383448023        5.8239798148
  O         5.7182769641        2.6023806569        6.6796297538
  O         5.5282414024        0.4030016367        6.0307906265
  C         3.7815945818        1.6070688853        3.7276044082
  H         3.9232132589        1.6141284937        2.6681038006
  H         3.5058924449        0.4795722463        3.9092895973
  C         2.6841734174        2.6695115585        4.0133546399
  H         3.1205917403        3.6749242696        3.7726016960
  C         1.4689339574        2.7761859807        2.9530565298
  O         1.7913852210        3.2117963685        1.7841208775
  O         0.2884963853        2.6932852273        3.3445435522
  C         2.2716690669        2.6277349559        5.4164630852
  H         2.3407923165        1.6202240786        5.8899056982
  H         2.8946586272        3.1441041356        6.1624754619
  H         1.2227110773        2.8534398038        5.5152542363
 Cu        19.9375371917        3.9858950233        6.9524830058
 Pb        13.3864248009        4.1516904403        6.4408068836
  O        20.7823033760        7.0048100771       10.4039496602
  H        20.9086326919        6.0190854490       10.4121477541
  H        20.8774457094        7.0547850867       11.3770003301
  O        18.2544212877        4.8466193160        9.8767158099
  H        18.9306768692        4.5267828040       10.4974616966
  H        18.1146089690        5.6930826387       10.4084079662
  O        15.0894713583        1.5290006001        7.6997772273
  H        15.0617928544        1.5539784910        8.6861941865
  H        14.8745149536        0.4557357588        7.4441130208
  O        12.3084873079        5.8381296729        8.4665149550
  H        12.0895775135        5.7858569608        9.4315477299
  H        12.1354972334        6.9378616836        8.2068889142
  O        19.1370437769        5.8665445241        7.1197131088
  H        18.2763752864        5.8157019704        7.5530467665
  H        19.3275289786        6.8533618927        6.7455297644
  O        21.2333216105        2.6260822078        6.3386197635
  H        22.1856018367        2.6941160135        6.5133063722
  H        21.0266237390        1.6092689832        6.5671162837
  O        17.5911042933        0.4026646169        4.5770625017
  H        17.5235791400       -0.6823178730        4.4002918620
  H        18.4172579696        0.4367927955        5.1948590552
  O        14.8256871846        5.8852902966        7.5052964636
  H        15.7249189347        5.8027447596        7.0392748496
  H        14.7139228265        6.9398972460        7.5844161704
  O        10.7902128946        1.5629794379        5.7086590091
  H        10.7556498031        0.5127260333        5.8810870782
  H        10.5378645794        1.6187662572        4.7432738117
  O        24.2545323759        4.6026620242        9.1666699091
  H        24.1670997419        4.5520874895        8.1786187485
  H        24.9599830211        5.2554593157        9.1973070290
  O         9.4279872350        4.5862247416        7.2479559450
  H         9.1008780076        4.3691534330        8.1186500000
  H         8.6554358803        4.7124996631        6.6910840427
  O        11.6835127523        8.0826782830        6.9858261698
  H        11.8453814924        8.9689432701        6.5928556236
  H        11.7236619187        7.1260738837        6.4209193957
  O        16.3640457615        5.8794291106        5.8347428032
  H        17.2830080098        5.7269215042        5.4408205361
  H        16.3021358804        6.9274916287        5.8342844138
  O        12.8989469793       -0.8149999037        8.0040139808
  H        12.3733428168       -0.7868344184        8.8954393534
  H        13.8549241807       -0.8032600772        8.2959856722
  O        19.5013396771        2.6646179613        9.0783070895
  H        19.3263654715        1.6602775321        9.2872252055
  H        20.4263659729        2.7734691031        9.4728768303
  O        20.2785915680        8.1163523595        5.5388535325
  H        20.4940612148        8.1106406377        4.5399547009
  H        20.1954082707        9.0683905607        5.7574077332
  O        14.5834933204        7.0502235686        2.8868693517
  H        15.2392275380        7.0362753414        2.1134353115
  H        14.3888518487        8.0661159444        2.8494235425
  O        11.0696871292        1.6389058920        8.7461006838
  H        10.4237856849        1.6549385991        9.4330605928
  H        10.6540148211        1.5903712238        7.8462301051
  O        14.2291225965        2.6672850172       11.0829584395
  H        13.9906991039        1.7529155096       11.4504308280
  H        15.2254408080        2.7324081605       11.2609511128
  O        16.0815767744        3.6248923448        9.0890782334
  H        17.0108718888        3.6796009681        9.3465107183
  H        15.7556696577        4.5316210984        9.3114453528
  O        14.3039155430        5.8060514521       11.0146973823
  H        14.1181398046        4.8523309916       11.0154673626
  H        15.2363471256        5.7934255503       11.3516421920
  O        21.4825664417        4.4327796652        9.8525766408
  H        21.3748981992        4.6727762710        8.8961272622
  H        22.4945924293        4.3917402659        9.7779348545
     166
 i =      279, time =       83.700, E =     -1044.3825838909
  C        27.9560171286        5.7360229560        6.2372699956
  O        27.7514121721        7.0033096802        6.5050406436
  O        28.9171952920        4.8527185691        5.9381907174
  C        26.5763653431        4.8035354872        6.3843716433
  H        26.4555922666        3.9113818118        5.8524459055
  H        26.3949525201        4.5785739260        7.4380334642
  C        25.4635371913        5.9007394987        6.0367120120
  H        24.5153540756        5.8474722249        6.6428015554
  H        25.8894752616        6.9196382934        6.2376400233
  C        25.2452694523        5.7943814573        4.5447427363
  H        26.2869722487        5.7123199270        4.2340601994
  C        25.1283595453        6.8775412941        3.0488549129
  O        25.0988999803        8.1097133063        3.0199912283
  O        25.2901573311        5.8781680658        2.2687360891
  C        24.4583779151        4.5362547035        4.0254951770
  H        24.6656892752        4.4984246114        2.9608760121
  H        24.8510093092        3.6174196566        4.4074219690
  C        22.9740447981        4.6007312221        4.2686207532
  H        22.6828239179        5.7254872306        4.1610175901
  C        23.0240908668        4.3743305897        5.8504185039
  O        22.0692311647        4.6469106237        6.6210384401
  O        24.0494199287        3.7354760852        6.3505597636
  C        21.8931452359        3.8633025531        3.3141585569
  H        22.3667267923        3.9427055611        2.3627543612
  H        21.7388530175        2.7759074000        3.6505507646
  C        20.6620467980        4.7414317375        3.2468169881
  H        20.3686194294        5.0099763420        4.2831079693
  C        20.8748862356        5.9458112160        2.3262922257
  O        21.6846676802        5.8095975734        1.3023544568
  O        20.2493853725        7.0482059820        2.6372121064
  C        19.0585854480        4.5139240336        2.6354235208
  H        19.0730593776        4.3599729906        1.5544882052
  H        18.7409850248        5.5635913027        2.6471865646
  C        18.2612743631        3.4995928005        3.4067605407
  H        18.8873978727        2.6237556153        3.2314440818
  C        18.3320874589        3.6103148042        4.8516368018
  O        18.2708964478        4.7702966719        5.2162173158
  O        18.7180402114        2.6972704389        5.6247241956
  C        16.7376059759        3.2199059773        3.1228804240
  H        16.6315905181        2.6743671684        2.1995078262
  H        16.3085512791        2.6827181779        3.9591954317
  C        16.0656275169        4.6578878822        2.9676089137
  H        16.7308244742        5.5097439009        3.2931071766
  C        15.9664004346        4.6861712218        1.3807183957
  O        16.3954187026        5.7998266058        0.8166649829
  O        15.6336126738        3.5826899332        0.9153902909
  C        14.8630456459        4.6847309584        3.9876778656
  H        15.3059500007        4.5601485660        5.0245988927
  H        14.6452916341        5.7660197096        4.1136260377
  C        14.4956083802        1.6510712565        3.3920356957
  O        14.6994870360        1.6292920240        2.1856400812
  O        14.4579651289        1.5998156094        4.6440606134
  C        13.7762992352        3.8359977063        3.3838301071
  H        13.7438390815        4.1820065518        2.3769098864
  C        12.3632141686        3.4719141191        3.8488018381
  H        11.9955350579        2.6446588018        3.1573416638
  H        12.2276513480        2.7753893530        4.6967376307
  C        11.5200009239        4.6190719528        3.4400009653
  H        11.7336194550        4.7287937098        2.3479345827
  C        12.0240248585        5.9066679112        3.9774750620
  O        12.7725857525        5.8438997909        5.1897776959
  O        11.7516507493        7.0354338787        3.5604155762
  C         9.9701807987        4.6633395557        3.4703376405
  H         9.6607163624        4.5617168400        4.5242082887
  H         9.6667763343        5.6828917928        3.2637186592
  C         9.2828236292        3.6521627261        2.5151254680
  H         9.6641974379        2.6794355090        2.9391585985
  C         9.9536129278        3.6714921815        1.0082737003
  O         9.5571643470        2.6953903062        0.2199594194
  O        10.8677798583        4.5561729241        0.7322677758
  C         7.7501918521        3.6149808404        2.5904201402
  H         7.5040644716        4.5685353260        1.9274005008
  H         7.3505036884        2.7426071951        2.0325379226
  C         7.1905718201        3.8878242450        3.9883396613
  H         7.7457577324        3.2414609948        4.7411680787
  C         7.2762652339        5.3598487487        4.2032728979
  O         6.9717771929        5.8587270351        3.1288513913
  O         7.6215363108        5.8326291072        5.2975911777
  C         5.6818026739        3.5428456161        4.0946622127
  H         5.1953765435        4.0679350013        3.2205688381
  H         5.3617526549        4.2015694976        4.9101271145
  C         5.2689939648        1.9588890227        4.3415253021
  H         6.0197942069        1.5630958492        3.6192897553
  C         5.5292787747        1.6392447325        5.8240825491
  O         5.7171930017        2.6044040364        6.6799598152
  O         5.5336479556        0.4013921356        6.0318397296
  C         3.7803039764        1.6053033925        3.7269136327
  H         3.9268603491        1.6120512456        2.6668969879
  H         3.5166543672        0.4844254080        3.9043794330
  C         2.6822451265        2.6689132853        4.0124513644
  H         3.1200938144        3.6671536431        3.7684703797
  C         1.4678056900        2.7738716054        2.9498181874
  O         1.7896631402        3.2099866812        1.7816300593
  O         0.2888425512        2.6891176307        3.3438225645
  C         2.2739906534        2.6289387909        5.4174138830
  H         2.3362956956        1.6156300382        5.8876366345
  H         2.8885796240        3.1359494631        6.1657528343
  H         1.2182160894        2.8468358392        5.5127506380
 Cu        19.9375050236        3.9853899227        6.9514086864
 Pb        13.3867857890        4.1528939603        6.4411882237
  O        20.7826433204        7.0055404067       10.4036530641
  H        20.9204851307        6.0323555746       10.4153435730
  H        20.8729959128        7.0620865906       11.3768622010
  O        18.2529955230        4.8436698890        9.8859510873
  H        18.9308644007        4.5192705144       10.5045607195
  H        18.1076950170        5.6927940054       10.4130138589
  O        15.0893550413        1.5290473502        7.7004368231
  H        15.0646151317        1.5516415566        8.6846862960
  H        14.8703015782        0.4448454854        7.4571776839
  O        12.3086554809        5.8360285888        8.4655662674
  H        12.1014406541        5.7931146482        9.4320477536
  H        12.1399495119        6.9329674146        8.2100608751
  O        19.1360421356        5.8679162253        7.1222514357
  H        18.2679381674        5.8195975190        7.5435502152
  H        19.3127448595        6.8483553244        6.7465628267
  O        21.2342596340        2.6281289638        6.3354423787
  H        22.1898840295        2.6953533753        6.5124693132
  H        21.0356531807        1.6142731726        6.5655430331
  O        17.5862835769        0.4018305949        4.5766845809
  H        17.5275068669       -0.6891523451        4.3944920140
  H        18.4210579311        0.4426248581        5.1826832865
  O        14.8265859832        5.8850709491        7.5070831647
  H        15.7192437965        5.7989419217        7.0462353987
  H        14.7186418953        6.9394593165        7.5783194918
  O        10.7876643177        1.5625125936        5.7111935484
  H        10.7513985502        0.5054589735        5.8894383366
  H        10.5491477365        1.6211780891        4.7512229019
  O        24.2551474602        4.6058764816        9.1670009524
  H        24.1746079646        4.5557902640        8.1782119506
  H        24.9654654455        5.2514201386        9.1966994336
  O         9.4287870499        4.5850272726        7.2499947067
  H         9.1036809254        4.3614662206        8.1248656639
  H         8.6606514421        4.7145630714        6.6903883525
  O        11.6833353834        8.0821386157        6.9887204612
  H        11.8379578673        8.9665910824        6.5965822305
  H        11.7262768324        7.1221159320        6.4221893096
  O        16.3616405449        5.8786254306        5.8347610906
  H        17.2759037894        5.7256465588        5.4457905953
  H        16.3196508828        6.9242988516        5.8295051011
  O        12.9023179028       -0.8169672849        8.0060257269
  H        12.3776474793       -0.7867581051        8.9032337950
  H        13.8522774751       -0.8082697492        8.2879064507
  O        19.5043912555        2.6642276221        9.0772771008
  H        19.3357511721        1.6605639609        9.2901979398
  H        20.4260209673        2.7760185496        9.4728759332
  O        20.2782321237        8.1156723601        5.5409111395
  H        20.4943799974        8.1101061583        4.5397205459
  H        20.1931960920        9.0723056809        5.7594892542
  O        14.5870191238        7.0482366116        2.8824422251
  H        15.2378959375        7.0415138202        2.1107709980
  H        14.3971834272        8.0724897556        2.8512678210
  O        11.0660891601        1.6379162113        8.7439542879
  H        10.4085456290        1.6488885605        9.4250501925
  H        10.6458747879        1.5860981521        7.8414451262
  O        14.2286379904        2.6707615769       11.0851469208
  H        13.9890528297        1.7539856942       11.4512966485
  H        15.2236137341        2.7261389900       11.2763928180
  O        16.0796263106        3.6249785833        9.0880758442
  H        16.9993051153        3.6832014945        9.3346431369
  H        15.7577139136        4.5289808756        9.3131048774
  O        14.3053915229        5.8096494378       11.0183198132
  H        14.1120040256        4.8608820399       11.0172634233
  H        15.2403680409        5.7911737916       11.3579226937
  O        21.4835266909        4.4375430850        9.8519773096
  H        21.3721910651        4.6721374652        8.8922277773
  H        22.4894745062        4.4008300357        9.7820638266
     166
 i =      280, time =       84.000, E =     -1044.3832722444
  C        27.9542693995        5.7379113617        6.2381400119
  O        27.7536269842        7.0020698980        6.5015819350
  O        28.9191696039        4.8509413321        5.9421458765
  C        26.5764231224        4.8029613770        6.3825976198
  H        26.4523869311        3.9128786881        5.8472922457
  H        26.3962446817        4.5842935864        7.4386388379
  C        25.4637422126        5.9020747947        6.0394629889
  H        24.5227507620        5.8475321444        6.6426647960
  H        25.8880470030        6.9271811006        6.2362675912
  C        25.2439985524        5.7970078112        4.5464732494
  H        26.2840117186        5.7135590668        4.2330759453
  C        25.1291712801        6.8729380412        3.0487123118
  O        25.1035256045        8.1089949979        3.0171266994
  O        25.2885952559        5.8749378739        2.2673906154
  C        24.4590685940        4.5378651437        4.0286478776
  H        24.6671063586        4.5096759219        2.9639078125
  H        24.8556776287        3.6193144630        4.4022182310
  C        22.9738473010        4.6032241245        4.2707581362
  H        22.6750795918        5.7252556690        4.1592323946
  C        23.0266019351        4.3736737834        5.8495353642
  O        22.0704779027        4.6450766239        6.6191941739
  O        24.0509713269        3.7366034246        6.3498783422
  C        21.8912815602        3.8644040771        3.3143781922
  H        22.3712389435        3.9485806569        2.3588919573
  H        21.7416223392        2.7736087801        3.6528187381
  C        20.6621323347        4.7433708944        3.2459382898
  H        20.3690375155        5.0107137807        4.2754546066
  C        20.8756308938        5.9452121030        2.3270803428
  O        21.6848951288        5.8127067829        1.3025054244
  O        20.2503175102        7.0490780758        2.6362344110
  C        19.0590836217        4.5126693878        2.6340887310
  H        19.0741308417        4.3501691861        1.5523402988
  H        18.7374954018        5.5570800222        2.6390397453
  C        18.2645035545        3.4982924629        3.4056878235
  H        18.8795118582        2.6216209084        3.2322276296
  C        18.3326541579        3.6104602022        4.8505560191
  O        18.2727715513        4.7701104860        5.2158676938
  O        18.7193273843        2.6984051478        5.6228988482
  C        16.7391585342        3.2250152532        3.1222845040
  H        16.6440168644        2.6770797045        2.1979069017
  H        16.3130555028        2.6764336043        3.9538831883
  C        16.0667713679        4.6584926287        2.9654069993
  H        16.7234781895        5.5144514648        3.2895592112
  C        15.9687261228        4.6841049332        1.3786640021
  O        16.3936283246        5.7995174133        0.8134609977
  O        15.6364416970        3.5804340361        0.9166489298
  C        14.8625200563        4.6811860076        3.9815146342
  H        15.3019167940        4.5581161929        5.0251246368
  H        14.6459546902        5.7634846166        4.1079756714
  C        14.4981032360        1.6528415552        3.3910079711
  O        14.7000491106        1.6299572205        2.1837049289
  O        14.4585152455        1.6023347671        4.6410209473
  C        13.7752219905        3.8378066657        3.3808651934
  H        13.7451371237        4.1883197013        2.3709486194
  C        12.3626046435        3.4703150157        3.8463782567
  H        11.9976345577        2.6488435780        3.1581608925
  H        12.2267349450        2.7811220108        4.6977369541
  C        11.5193714771        4.6184075922        3.4417985873
  H        11.7285771958        4.7340539577        2.3459892494
  C        12.0259725564        5.9033640113        3.9786121107
  O        12.7748202543        5.8405583195        5.1904345667
  O        11.7551521086        7.0344050217        3.5607601120
  C         9.9681261661        4.6612999131        3.4694850451
  H         9.6529166576        4.5571413364        4.5214123711
  H         9.6648205357        5.6717212821        3.2555664950
  C         9.2825829019        3.6507409720        2.5140351608
  H         9.6670087186        2.6798177415        2.9417801065
  C         9.9536430917        3.6720794788        1.0073442901
  O         9.5552121428        2.6938284274        0.2192006609
  O        10.8701010591        4.5564867930        0.7329862484
  C         7.7489129466        3.6148478789        2.5890971420
  H         7.5049071281        4.5754807025        1.9439963214
  H         7.3490031992        2.7469352512        2.0288950288
  C         7.1881410894        3.8865381742        3.9872373295
  H         7.7424199729        3.2311892677        4.7372033412
  C         7.2730880677        5.3579620045        4.2023778559
  O         6.9707165109        5.8579484767        3.1296874228
  O         7.6202968758        5.8329396548        5.2981883764
  C         5.6812644813        3.5401118744        4.0912786371
  H         5.1993488658        4.0622489923        3.2206044457
  H         5.3601599131        4.1967228069        4.9165576414
  C         5.2696734616        1.9548967754        4.3395711419
  H         6.0216436635        1.5619734503        3.6191627342
  C         5.5299902283        1.6400386357        5.8236772132
  O         5.7164335099        2.6071752166        6.6802865145
  O         5.5391515276        0.4001181927        6.0324009690
  C         3.7789834825        1.6037793567        3.7264547175
  H         3.9321122551        1.6111623448        2.6625581297
  H         3.5260575101        0.4883561072        3.8996369104
  C         2.6804221609        2.6684270161        4.0104254660
  H         3.1200028593        3.6621967626        3.7665394849
  C         1.4673325777        2.7711862708        2.9464008563
  O         1.7881955001        3.2086139916        1.7789766622
  O         0.2890277695        2.6847910506        3.3430167157
  C         2.2753468863        2.6302773025        5.4186685603
  H         2.3325154723        1.6119997431        5.8854187647
  H         2.8818298639        3.1281319862        6.1671195708
  H         1.2149159561        2.8401684373        5.5111891249
 Cu        19.9373659408        3.9846603546        6.9503227120
 Pb        13.3870292361        4.1542742160        6.4415697184
  O        20.7826270775        7.0064351339       10.4034513682
  H        20.9325026747        6.0440956402       10.4174380276
  H        20.8691137740        7.0651787480       11.3753504310
  O        18.2511122635        4.8412258581        9.8946220949
  H        18.9308712556        4.5109593177       10.5122391734
  H        18.1020838772        5.6904398714       10.4180589087
  O        15.0898907608        1.5286907517        7.7008602754
  H        15.0660907115        1.5516774783        8.6837471291
  H        14.8674810746        0.4396013214        7.4687714532
  O        12.3088248016        5.8339976253        8.4645841164
  H        12.1113194204        5.7996084123        9.4315094596
  H        12.1455266720        6.9269013570        8.2139212072
  O        19.1343100903        5.8691505299        7.1250200754
  H        18.2601450735        5.8214668603        7.5323449306
  H        19.2988118377        6.8462130052        6.7507795595
  O        21.2351762089        2.6306998341        6.3321003785
  H        22.1937010395        2.6957241636        6.5123721627
  H        21.0424103841        1.6195367742        6.5635075134
  O        17.5816145846        0.4012134436        4.5763140209
  H        17.5288848332       -0.6958707943        4.3875393658
  H        18.4232569426        0.4451959170        5.1693761286
  O        14.8276904537        5.8852724670        7.5083919974
  H        15.7115351302        5.7977363701        7.0532533154
  H        14.7252395861        6.9376049104        7.5737487542
  O        10.7851684088        1.5628150226        5.7135838673
  H        10.7468942509        0.4956230738        5.8987289773
  H        10.5590100036        1.6215777760        4.7598485441
  O        24.2557909937        4.6089596959        9.1675315883
  H        24.1839392775        4.5574506763        8.1770790069
  H        24.9718343863        5.2509211204        9.1984527162
  O         9.4300070896        4.5839854933        7.2523635198
  H         9.1047198943        4.3558337646        8.1325561396
  H         8.6637377612        4.7178805399        6.6899708571
  O        11.6837218357        8.0814193860        6.9917663259
  H        11.8322429970        8.9662554450        6.5982620634
  H        11.7259956959        7.1192091242        6.4257956726
  O        16.3593542738        5.8783954199        5.8342611899
  H        17.2698990369        5.7240153876        5.4504596625
  H        16.3361497132        6.9219473931        5.8255591047
  O        12.9052460289       -0.8188940973        8.0082397529
  H        12.3793913814       -0.7904439406        8.9109425787
  H        13.8516131852       -0.8148343959        8.2824628626
  O        19.5072428062        2.6638631766        9.0763329317
  H        19.3436461546        1.6635405460        9.2929073950
  H        20.4250978020        2.7787604465        9.4720766500
  O        20.2777360121        8.1145552536        5.5428328534
  H        20.4926481535        8.1096033459        4.5414212653
  H        20.1896976287        9.0781919009        5.7601790513
  O        14.5902746699        7.0463949771        2.8782746821
  H        15.2346841110        7.0452036409        2.1110301177
  H        14.4042848568        8.0770222966        2.8525300360
  O        11.0625734613        1.6368747343        8.7421900845
  H        10.3912766134        1.6408892011        9.4188104518
  H        10.6395774699        1.5847098036        7.8383315464
  O        14.2276835697        2.6740833811       11.0864827922
  H        13.9868966413        1.7534803834       11.4518269218
  H        15.2194340498        2.7186578272       11.2904947279
  O        16.0777123043        3.6252818181        9.0864537033
  H        16.9875442595        3.6878339678        9.3215999158
  H        15.7598990504        4.5273084576        9.3167072285
  O        14.3059519910        5.8130570511       11.0219958533
  H        14.1073429789        4.8710538209       11.0165790457
  H        15.2430465139        5.7860150548       11.3645748099
  O        21.4844991814        4.4423801578        9.8518274288
  H        21.3694168993        4.6695021115        8.8883546898
  H        22.4861435141        4.4106367961        9.7868703969
     166
 i =      281, time =       84.300, E =     -1044.3830074779
  C        27.9526063735        5.7395283347        6.2389027755
  O        27.7558559683        7.0008925160        6.4980556614
  O        28.9211879647        4.8486647706        5.9468342810
  C        26.5768188978        4.8031579281        6.3804765240
  H        26.4505349306        3.9120784048        5.8430707861
  H        26.3981617824        4.5898228325        7.4392621620
  C        25.4642718687        5.9033551975        6.0417294566
  H        24.5271840274        5.8458215764        6.6413194776
  H        25.8858701433        6.9345236438        6.2364770220
  C        25.2429728803        5.7994444003        4.5480441180
  H        26.2800151627        5.7152141511        4.2345103723
  C        25.1297767183        6.8686377853        3.0480402521
  O        25.1085582978        8.1084645398        3.0141129900
  O        25.2869570736        5.8716539009        2.2655201178
  C        24.4600912900        4.5390213243        4.0313069527
  H        24.6705369789        4.5177754857        2.9661241978
  H        24.8622099747        3.6206231875        4.3995039227
  C        22.9738664335        4.6058145247        4.2726646151
  H        22.6682107231        5.7266520821        4.1566565855
  C        23.0289397752        4.3728532457        5.8485199380
  O        22.0720433915        4.6437690153        6.6180585529
  O        24.0524549078        3.7379566100        6.3496873840
  C        21.8889692894        3.8647738447        3.3143256518
  H        22.3767263164        3.9542313250        2.3549080916
  H        21.7444709166        2.7700282956        3.6531604292
  C        20.6615409787        4.7457032426        3.2458000729
  H        20.3673463551        5.0111915557        4.2676281817
  C        20.8772133458        5.9448422744        2.3271565953
  O        21.6854106693        5.8153028287        1.3027764391
  O        20.2509586216        7.0496760633        2.6357263423
  C        19.0598223580        4.5112817534        2.6321722194
  H        19.0740132248        4.3397340411        1.5516874184
  H        18.7330565638        5.5506912506        2.6323516742
  C        18.2669596292        3.4973691173        3.4049034833
  H        18.8712853143        2.6203048560        3.2346797783
  C        18.3329126168        3.6104446162        4.8490679074
  O        18.2733937841        4.7697344944        5.2154571846
  O        18.7207011862        2.6991172060        5.6218090589
  C        16.7412563793        3.2304605229        3.1212781136
  H        16.6577984530        2.6801977490        2.1991554437
  H        16.3158737216        2.6694312556        3.9447120945
  C        16.0683699553        4.6593159237        2.9626899315
  H        16.7156887209        5.5192349488        3.2838058110
  C        15.9706302238        4.6823799767        1.3767344033
  O        16.3928404948        5.7997235018        0.8106135981
  O        15.6397726048        3.5783044551        0.9176566466
  C        14.8618387108        4.6777952762        3.9762396550
  H        15.2966334917        4.5566575011        5.0229671498
  H        14.6479868059        5.7584603788        4.1013601857
  C        14.5013067766        1.6539327619        3.3898865775
  O        14.7002735734        1.6303852490        2.1817529040
  O        14.4596148768        1.6048124892        4.6381417345
  C        13.7743669224        3.8392466743        3.3779373238
  H        13.7439447693        4.1941049551        2.3665194094
  C        12.3622878721        3.4679771972        3.8434697958
  H        11.9998466039        2.6502410288        3.1591076632
  H        12.2251869368        2.7892200337        4.7016261763
  C        11.5184296168        4.6181135744        3.4429201777
  H        11.7231788152        4.7404131167        2.3453204246
  C        12.0277697322        5.8999552871        3.9799779077
  O        12.7767031536        5.8372050851        5.1908881017
  O        11.7587099260        7.0330474016        3.5608328994
  C         9.9658277519        4.6585550967        3.4684361720
  H         9.6433537562        4.5535761571        4.5196451267
  H         9.6633508968        5.6620871983        3.2461812806
  C         9.2822233111        3.6492802757        2.5123401204
  H         9.6712172788        2.6798433912        2.9422344049
  C         9.9541728646        3.6722033528        1.0061995719
  O         9.5532208213        2.6925258265        0.2186205744
  O        10.8721437130        4.5573559991        0.7332095609
  C         7.7480404616        3.6148159247        2.5876467594
  H         7.5058783344        4.5817676268        1.9587642328
  H         7.3476154021        2.7512758977        2.0271743539
  C         7.1848035554        3.8851585269        3.9865003975
  H         7.7386262300        3.2232616824        4.7335111501
  C         7.2700750192        5.3565738215        4.2013752194
  O         6.9688310981        5.8573458440        3.1306535593
  O         7.6197022428        5.8332208254        5.2997001359
  C         5.6805513116        3.5373941589        4.0876012827
  H         5.2033821086        4.0564612885        3.2233732213
  H         5.3574832812        4.1897422143        4.9222569754
  C         5.2698156161        1.9500635536        4.3380933611
  H         6.0236612883        1.5619032463        3.6197808547
  C         5.5308472135        1.6413877364        5.8235618119
  O         5.7156322870        2.6098954205        6.6806912207
  O         5.5439242649        0.3988867457        6.0328571807
  C         3.7768536614        1.6015269659        3.7258732185
  H         3.9373759997        1.6117768656        2.6576664946
  H         3.5345386812        0.4884982751        3.8936812585
  C         2.6790130181        2.6681533737        4.0088006226
  H         3.1193551403        3.6562707343        3.7628275295
  C         1.4671137693        2.7684782048        2.9425662321
  O         1.7867391912        3.2067379678        1.7761249350
  O         0.2893763612        2.6806092714        3.3423007745
  C         2.2762597256        2.6312705216        5.4208758082
  H         2.3301312589        1.6065948229        5.8814915323
  H         2.8754393071        3.1194380798        6.1703029034
  H         1.2128842208        2.8353337508        5.5097715627
 Cu        19.9371967402        3.9839101878        6.9492532048
 Pb        13.3872150371        4.1557046708        6.4421048865
  O        20.7822136574        7.0072850037       10.4028423248
  H        20.9454564116        6.0555192849       10.4196747192
  H        20.8632192151        7.0674574581       11.3722462123
  O        18.2494820159        4.8389239559        9.9034262896
  H        18.9305692985        4.5028917494       10.5213982991
  H        18.0970417931        5.6877796630       10.4227992934
  O        15.0908991485        1.5291379312        7.7009359246
  H        15.0663098498        1.5545622621        8.6828171842
  H        14.8659338505        0.4363433344        7.4798076621
  O        12.3096725263        5.8324839861        8.4637564212
  H        12.1194158097        5.8037881661        9.4300084061
  H        12.1490340452        6.9220953222        8.2171127251
  O        19.1328529158        5.8706758366        7.1279618463
  H        18.2531140680        5.8247503453        7.5239980181
  H        19.2860963382        6.8443299874        6.7536588168
  O        21.2366651906        2.6329402054        6.3287115574
  H        22.1983200548        2.6965945874        6.5130805449
  H        21.0525015357        1.6271852954        6.5586576075
  O        17.5764998393        0.4013148582        4.5758366424
  H        17.5305001777       -0.6985091029        4.3796503199
  H        18.4243994467        0.4462886367        5.1575534466
  O        14.8291254738        5.8861335545        7.5104037602
  H        15.7036081674        5.7963719445        7.0621193225
  H        14.7308698961        6.9357280477        7.5688951729
  O        10.7831264411        1.5635935152        5.7162591585
  H        10.7426327335        0.4866343156        5.9058071288
  H        10.5675522165        1.6225899782        4.7689906187
  O        24.2567207038        4.6122210773        9.1684021973
  H        24.1931603025        4.5561329205        8.1766768982
  H        24.9776566654        5.2521449360        9.2022619738
  O         9.4313301132        4.5827698835        7.2553683532
  H         9.1058108747        4.3527398006        8.1394291030
  H         8.6654752577        4.7217329374        6.6882320522
  O        11.6839394040        8.0808962526        6.9948056016
  H        11.8228547792        8.9690566968        6.6005742051
  H        11.7267015844        7.1145595214        6.4282883097
  O        16.3569527916        5.8783445830        5.8341458158
  H        17.2645145181        5.7220974159        5.4568314952
  H        16.3509525237        6.9195382387        5.8193967895
  O        12.9076169835       -0.8209954954        8.0104322189
  H        12.3849838199       -0.7913046517        8.9176141501
  H        13.8501321338       -0.8220435942        8.2769215024
  O        19.5094066869        2.6643184751        9.0758980520
  H        19.3495873540        1.6659623607        9.2947543417
  H        20.4221091592        2.7822476091        9.4703003396
  O        20.2768213955        8.1130630134        5.5446800911
  H        20.4888952983        8.1096624340        4.5436434825
  H        20.1876475341        9.0837571699        5.7611218908
  O        14.5928955511        7.0442173499        2.8740626025
  H        15.2343757808        7.0470364234        2.1115397362
  H        14.4106926896        8.0827055103        2.8535730570
  O        11.0590051612        1.6358767653        8.7408475009
  H        10.3723824329        1.6299507765        9.4124220275
  H        10.6340473099        1.5808541591        7.8363642877
  O        14.2264360754        2.6774876704       11.0885326832
  H        13.9825970163        1.7533402085       11.4530016086
  H        15.2144524233        2.7118929509       11.3057533786
  O        16.0753140931        3.6256141454        9.0849501577
  H        16.9761723910        3.6910140303        9.3106874286
  H        15.7609566564        4.5252157573        9.3219943277
  O        14.3066607131        5.8165321244       11.0258414252
  H        14.1028431329        4.8787087854       11.0156249271
  H        15.2457584043        5.7797552372       11.3720468460
  O        21.4850951295        4.4473442576        9.8523665842
  H        21.3649626905        4.6633793172        8.8851643838
  H        22.4831973770        4.4212312061        9.7917569699
     166
 i =      282, time =       84.600, E =     -1044.3837146289
  C        27.9509392843        5.7412585064        6.2397694124
  O        27.7576992856        6.9989449121        6.4935805752
  O        28.9229112800        4.8462757928        5.9512863640
  C        26.5770271961        4.8032690110        6.3784521769
  H        26.4516686165        3.9072423421        5.8388013123
  H        26.3976523210        4.5959250306        7.4389908866
  C        25.4645022606        5.9043046917        6.0448526022
  H        24.5321210274        5.8414214980        6.6394125871
  H        25.8863974338        6.9414237033        6.2348663171
  C        25.2428414328        5.8016985859        4.5496385476
  H        26.2805742547        5.7138855770        4.2356983053
  C        25.1305125542        6.8648256235        3.0471741734
  O        25.1138715710        8.1076893296        3.0113803962
  O        25.2853888781        5.8687910629        2.2633433714
  C        24.4607032462        4.5393929057        4.0336865817
  H        24.6725325934        4.5249308221        2.9694773352
  H        24.8668374377        3.6195470739        4.3979951282
  C        22.9740295869        4.6082999963        4.2748368688
  H        22.6594451457        5.7267131019        4.1549899183
  C        23.0318544111        4.3727477738        5.8474475725
  O        22.0729805995        4.6424649058        6.6169807662
  O        24.0540016109        3.7396802319        6.3487539382
  C        21.8868431054        3.8651211656        3.3142300341
  H        22.3827660514        3.9594160093        2.3507315304
  H        21.7488060665        2.7701066302        3.6547312852
  C        20.6612984806        4.7473056392        3.2452317742
  H        20.3662906345        5.0116712721        4.2617115383
  C        20.8788023283        5.9444939025        2.3267771412
  O        21.6864552804        5.8167503824        1.3038282015
  O        20.2510516629        7.0499025229        2.6351196551
  C        19.0599162519        4.5094689244        2.6301394980
  H        19.0718663754        4.3281693653        1.5517289803
  H        18.7254635765        5.5466642666        2.6273304651
  C        18.2687141519        3.4963611114        3.4035280325
  H        18.8615572969        2.6196549544        3.2357660056
  C        18.3331778785        3.6098548501        4.8478660557
  O        18.2732913433        4.7700608021        5.2164394106
  O        18.7222819550        2.7000513709        5.6203729063
  C        16.7436258313        3.2354741317        3.1204573788
  H        16.6684060410        2.6824490791        2.1999097647
  H        16.3203053045        2.6650111173        3.9343518510
  C        16.0702921797        4.6603548473        2.9597181820
  H        16.7085357321        5.5244955056        3.2802633012
  C        15.9728949357        4.6815054399        1.3759534324
  O        16.3918615604        5.8006844982        0.8071997499
  O        15.6430421414        3.5765627849        0.9186684331
  C        14.8615139180        4.6745477628        3.9710443862
  H        15.2900817216        4.5543748270        5.0195944775
  H        14.6473041179        5.7543816552        4.0963147920
  C        14.5043608562        1.6553729804        3.3894615065
  O        14.7005868300        1.6306247515        2.1801579584
  O        14.4613491901        1.6075811853        4.6348597604
  C        13.7731787888        3.8397031456        3.3753616497
  H        13.7398587792        4.2010933644        2.3606473931
  C        12.3622079430        3.4656474367        3.8403007311
  H        12.0004348638        2.6516103634        3.1606591585
  H        12.2226418480        2.7946976456        4.7050558630
  C        11.5179376656        4.6179823716        3.4435522408
  H        11.7174171974        4.7470229181        2.3469080228
  C        12.0294457131        5.8964471978        3.9816637493
  O        12.7786228991        5.8339003004        5.1912723738
  O        11.7620515548        7.0320598665        3.5610536769
  C         9.9633193702        4.6557595649        3.4673987819
  H         9.6332965993        4.5491641492        4.5155332734
  H         9.6626098191        5.6542634729        3.2370685001
  C         9.2823515324        3.6481328452        2.5099149294
  H         9.6746280767        2.6773599733        2.9403220390
  C         9.9546584118        3.6730174657        1.0051877728
  O         9.5512680963        2.6913120010        0.2174437850
  O        10.8735152727        4.5585803905        0.7335716489
  C         7.7473203762        3.6147937610        2.5864792997
  H         7.5072623508        4.5870435849        1.9707582099
  H         7.3486794177        2.7571216654        2.0239689650
  C         7.1811136593        3.8835320068        3.9864613965
  H         7.7356872902        3.2146299592        4.7297842272
  C         7.2674735760        5.3550465887        4.2005168601
  O         6.9675368986        5.8562848785        3.1313621021
  O         7.6185174433        5.8331865315        5.3008729377
  C         5.6791579341        3.5343725017        4.0837175470
  H         5.2072078786        4.0517463528        3.2218783565
  H         5.3506015541        4.1828066442        4.9250022539
  C         5.2702400274        1.9450532398        4.3365180837
  H         6.0242573324        1.5632050753        3.6191981173
  C         5.5320882619        1.6425826228        5.8228752487
  O         5.7150687857        2.6123560246        6.6814994073
  O         5.5490502912        0.3981217402        6.0328803539
  C         3.7748601382        1.5995511910        3.7250807598
  H         3.9441980114        1.6093532642        2.6531261304
  H         3.5409205854        0.4879386031        3.8883447952
  C         2.6777220170        2.6685538041        4.0078482664
  H         3.1181240430        3.6496494613        3.7568240976
  C         1.4664366563        2.7665501166        2.9386230217
  O         1.7850515331        3.2038533208        1.7728330690
  O         0.2896631731        2.6768193678        3.3419686280
  C         2.2763141444        2.6322449128        5.4228481544
  H         2.3286653561        1.6019639261        5.8791323126
  H         2.8681847359        3.1107325094        6.1717291584
  H         1.2113694758        2.8312238406        5.5097976482
 Cu        19.9370543994        3.9830585185        6.9482985670
 Pb        13.3873026467        4.1572646115        6.4426335311
  O        20.7811697313        7.0079417004       10.4022531153
  H        20.9587044401        6.0663851753       10.4182936432
  H        20.8577355118        7.0702092819       11.3699294460
  O        18.2477216135        4.8375422166        9.9126039641
  H        18.9274120292        4.4953144415       10.5311014721
  H        18.0914407876        5.6843873600       10.4249191851
  O        15.0915734279        1.5298584564        7.7009272331
  H        15.0661939095        1.5602975750        8.6820424270
  H        14.8640032698        0.4359679728        7.4919538843
  O        12.3100306239        5.8305920792        8.4630904771
  H        12.1272339227        5.8084079752        9.4272904477
  H        12.1526988693        6.9159062067        8.2217221023
  O        19.1318081835        5.8719821627        7.1312815431
  H        18.2453991740        5.8268052494        7.5121765144
  H        19.2731827807        6.8440470781        6.7581185448
  O        21.2389824409        2.6351224201        6.3259447341
  H        22.2011635500        2.6977602009        6.5139330633
  H        21.0620403112        1.6385329867        6.5517721512
  O        17.5714223381        0.4010104449        4.5754306955
  H        17.5337518277       -0.7013542606        4.3723642676
  H        18.4228215797        0.4443685999        5.1428299862
  O        14.8300132390        5.8866439682        7.5118783653
  H        15.6981230837        5.7964228438        7.0696703362
  H        14.7371866131        6.9323484187        7.5636829239
  O        10.7812603183        1.5648862898        5.7190186966
  H        10.7396146650        0.4785833799        5.9124208036
  H        10.5761771788        1.6243409368        4.7778770329
  O        24.2572842104        4.6151036532        9.1697296280
  H        24.1992416062        4.5561919261        8.1734074128
  H        24.9845040049        5.2530516488        9.2070521016
  O         9.4323829517        4.5810946187        7.2577128465
  H         9.1091307738        4.3509400229        8.1450212511
  H         8.6655625403        4.7281182592        6.6855510703
  O        11.6839858692        8.0808368046        6.9976468380
  H        11.8147087164        8.9744858724        6.6021772088
  H        11.7283875195        7.1101804217        6.4317477168
  O        16.3546189229        5.8784565809        5.8335163895
  H        17.2618106258        5.7176338221        5.4611964814
  H        16.3627855703        6.9180120733        5.8145049741
  O        12.9095974754       -0.8224868279        8.0132374149
  H        12.3907135003       -0.7959770799        8.9220695042
  H        13.8470819167       -0.8272295243        8.2725435911
  O        19.5114614908        2.6650879941        9.0755984243
  H        19.3580421083        1.6695257227        9.2958292334
  H        20.4186372910        2.7840986978        9.4677855545
  O        20.2758693228        8.1117201429        5.5465418721
  H        20.4822277531        8.1084923214        4.5447722806
  H        20.1858859480        9.0864530455        5.7629790813
  O        14.5952354005        7.0421487792        2.8694825961
  H        15.2331518892        7.0488269826        2.1109473070
  H        14.4165591562        8.0857717917        2.8558060128
  O        11.0554616876        1.6345654463        8.7389814375
  H        10.3511756340        1.6193179303        9.4086890919
  H        10.6273283348        1.5782952952        7.8337292748
  O        14.2250040757        2.6807159949       11.0910103834
  H        13.9799695028        1.7491764916       11.4536128570
  H        15.2096831268        2.7052549485       11.3205965876
  O        16.0722944240        3.6256417674        9.0838107115
  H        16.9673660160        3.6927463466        9.3004716113
  H        15.7608614111        4.5247781314        9.3273797981
  O        14.3075240575        5.8203957431       11.0297215134
  H        14.0974573287        4.8840832786       11.0154643451
  H        15.2503369277        5.7751382506       11.3794002381
  O        21.4862324480        4.4526393378        9.8530989937
  H        21.3560665103        4.6555044849        8.8803039355
  H        22.4805691980        4.4322935692        9.7980080021
     166
 i =      283, time =       84.900, E =     -1044.3854506905
  C        27.9494423581        5.7425857343        6.2403267601
  O        27.7593638254        6.9964042978        6.4894733641
  O        28.9242272326        4.8438868311        5.9560276105
  C        26.5768197599        4.8036934720        6.3768837012
  H        26.4522424344        3.9022482275        5.8321773841
  H        26.3971923174        4.6025649713        7.4396780925
  C        25.4645725902        5.9046328859        6.0476718113
  H        24.5376223992        5.8374953490        6.6372628301
  H        25.8867763222        6.9470287496        6.2350135053
  C        25.2424482694        5.8036751194        4.5505642162
  H        26.2787415389        5.7099423407        4.2360067587
  C        25.1313434743        6.8614005336        3.0465779166
  O        25.1189680144        8.1065731601        3.0085547504
  O        25.2840163133        5.8664718823        2.2608532892
  C        24.4614030197        4.5401223864        4.0367531064
  H        24.6732269748        4.5319897634        2.9705063356
  H        24.8692958265        3.6171113547        4.4003110522
  C        22.9743403140        4.6111340038        4.2772010075
  H        22.6506887116        5.7230083840        4.1528761845
  C        23.0342387960        4.3723050424        5.8466475842
  O        22.0732499445        4.6410489372        6.6165597627
  O        24.0553360113        3.7407346946        6.3475240913
  C        21.8846865645        3.8658578371        3.3139706422
  H        22.3906183241        3.9637609060        2.3475377012
  H        21.7542390776        2.7708984456        3.6541696325
  C        20.6603190413        4.7486845406        3.2446501648
  H        20.3652830705        5.0124864753        4.2554071368
  C        20.8808107697        5.9444335066        2.3261066725
  O        21.6875356794        5.8184950776        1.3053867160
  O        20.2516389807        7.0501074477        2.6344819511
  C        19.0599086226        4.5076615394        2.6284389756
  H        19.0680721887        4.3180425989        1.5507801345
  H        18.7189843367        5.5445207660        2.6198416546
  C        18.2703468143        3.4956009588        3.4022731125
  H        18.8544898366        2.6191579392        3.2368515935
  C        18.3333030869        3.6089118196        4.8465423335
  O        18.2733964414        4.7701681712        5.2164967383
  O        18.7241081263        2.7007622716        5.6186866968
  C        16.7462902782        3.2400417393        3.1189495530
  H        16.6798120323        2.6824343882        2.2016307221
  H        16.3230567922        2.6617359532        3.9234700938
  C        16.0726184614        4.6603313932        2.9575047612
  H        16.7024877771        5.5281662136        3.2759425781
  C        15.9746771211        4.6806506249        1.3753473038
  O        16.3910559126        5.8009797168        0.8043538033
  O        15.6464664215        3.5745067423        0.9190351596
  C        14.8607916190        4.6714159861        3.9652005839
  H        15.2831762520        4.5497215148        5.0137272301
  H        14.6474948492        5.7531955168        4.0895548733
  C        14.5070786873        1.6567317287        3.3891945863
  O        14.7007213961        1.6312979569        2.1790022678
  O        14.4632111762        1.6106015151        4.6310724942
  C        13.7716040662        3.8400385204        3.3726441392
  H        13.7352037613        4.2058673917        2.3552979749
  C        12.3614166068        3.4636611298        3.8370106536
  H        12.0009833292        2.6515007288        3.1629729520
  H        12.2220411957        2.7983406174        4.7071818004
  C        11.5182069902        4.6183299786        3.4445084856
  H        11.7120511261        4.7539768214        2.3502219882
  C        12.0304664746        5.8925781866        3.9836882822
  O        12.7811645431        5.8305003306        5.1912851437
  O        11.7651380307        7.0305022333        3.5611826303
  C         9.9613725412        4.6531542540        3.4666073143
  H         9.6265221160        4.5443427424        4.5122658921
  H         9.6605729847        5.6492360375        3.2280940927
  C         9.2821979366        3.6459984677        2.5073776440
  H         9.6768574086        2.6774686480        2.9360973012
  C         9.9556295227        3.6741597618        1.0042446211
  O         9.5488971153        2.6900894049        0.2164622348
  O        10.8749252609        4.5597551765        0.7336685756
  C         7.7470073104        3.6150888828        2.5850658400
  H         7.5081261647        4.5903873744        1.9819760070
  H         7.3481034777        2.7627417277        2.0206603578
  C         7.1781815030        3.8817011322        3.9865104834
  H         7.7310325531        3.2071527027        4.7290486788
  C         7.2647604391        5.3534303378        4.1997143985
  O         6.9661326749        5.8548914587        3.1318451670
  O         7.6176527546        5.8326064285        5.3022903194
  C         5.6776247850        3.5313193293        4.0801393512
  H         5.2092089354        4.0461188308        3.2202508943
  H         5.3443034882        4.1730384923        4.9279481446
  C         5.2713936108        1.9396107745        4.3352000195
  H         6.0258861173        1.5635557102        3.6189706713
  C         5.5334051534        1.6431723666        5.8222288135
  O         5.7144324100        2.6149499787        6.6825532611
  O         5.5533101713        0.3978081956        6.0337609288
  C         3.7736817022        1.5985994041        3.7246056796
  H         3.9506823262        1.6070142376        2.6474620415
  H         3.5503061416        0.4856753963        3.8861170906
  C         2.6766990253        2.6689317266        4.0064809034
  H         3.1172302511        3.6431612734        3.7510778056
  C         1.4654455461        2.7647079879        2.9347233020
  O         1.7839897450        3.2008161483        1.7703127933
  O         0.2901289699        2.6734794930        3.3409282445
  C         2.2772246339        2.6330642750        5.4253035349
  H         2.3289153152        1.5959341170        5.8772285382
  H         2.8637627561        3.1043684774        6.1729711958
  H         1.2097803384        2.8287011286        5.5103584514
 Cu        19.9370181680        3.9819938760        6.9473944317
 Pb        13.3872624692        4.1589123184        6.4432753961
  O        20.7801402680        7.0090944535       10.4013559603
  H        20.9716528073        6.0717100213       10.4176990205
  H        20.8519369398        7.0706477149       11.3660222912
  O        18.2459333843        4.8358056062        9.9218889719
  H        18.9277681717        4.4889241440       10.5418965782
  H        18.0854018394        5.6823651297       10.4287743717
  O        15.0926108467        1.5308074520        7.7008310355
  H        15.0658743664        1.5669960084        8.6790898209
  H        14.8643234143        0.4366510298        7.5065902402
  O        12.3102757957        5.8291260820        8.4631758702
  H        12.1339926178        5.8105415840        9.4263708352
  H        12.1563887700        6.9097467070        8.2270605838
  O        19.1302907059        5.8732159138        7.1346438446
  H        18.2353767377        5.8282576963        7.4993106361
  H        19.2629362229        6.8461821719        6.7630545289
  O        21.2403018162        2.6369176639        6.3233437056
  H        22.2064652656        2.7000039431        6.5143185414
  H        21.0714816156        1.6508298983        6.5450253606
  O        17.5665591908        0.4007037904        4.5748895948
  H        17.5349572284       -0.7039054296        4.3678122310
  H        18.4174685260        0.4405656577        5.1282522657
  O        14.8304847209        5.8873199445        7.5141447192
  H        15.6934992143        5.7956349701        7.0766728821
  H        14.7423141149        6.9287675570        7.5578527115
  O        10.7787821920        1.5659866789        5.7213419999
  H        10.7380990345        0.4711584627        5.9160880669
  H        10.5822191787        1.6261171375        4.7849023521
  O        24.2574019108        4.6177892804        9.1707259769
  H        24.2056600350        4.5542936139        8.1680934150
  H        24.9909563985        5.2528564439        9.2144932569
  O         9.4336723816        4.5794241833        7.2603747932
  H         9.1103754863        4.3488365555        8.1533635022
  H         8.6628888180        4.7329684003        6.6811270393
  O        11.6843273665        8.0811312584        6.9995583782
  H        11.8066182020        8.9783633552        6.6010437389
  H        11.7275412674        7.1061028847        6.4360255210
  O        16.3524731358        5.8788119931        5.8335823421
  H        17.2579249912        5.7121624384        5.4625706741
  H        16.3708404039        6.9158931224        5.8086132813
  O        12.9119192841       -0.8235498481        8.0166612156
  H        12.3972985243       -0.8016515311        8.9254963009
  H        13.8446418341       -0.8322875928        8.2673619032
  O        19.5130158829        2.6659076266        9.0756536034
  H        19.3666133665        1.6724820897        9.2991084342
  H        20.4126320326        2.7854198016        9.4652608744
  O        20.2748449904        8.1109937066        5.5481511403
  H        20.4763976330        8.1082463570        4.5468372642
  H        20.1832415999        9.0884840448        5.7644541929
  O        14.5983370375        7.0402069436        2.8642148701
  H        15.2324609356        7.0495924365        2.1118149275
  H        14.4224656577        8.0851079241        2.8590458527
  O        11.0521052438        1.6329450787        8.7366333906
  H        10.3302589289        1.6094190945        9.4027943930
  H        10.6193967984        1.5759683235        7.8315642533
  O        14.2232547210        2.6836793737       11.0934270281
  H        13.9793957185        1.7439244597       11.4567013468
  H        15.2050535870        2.6989177983       11.3357938872
  O        16.0688075889        3.6255129493        9.0827197227
  H        16.9617505405        3.6960998036        9.2906260455
  H        15.7630257156        4.5243983057        9.3327992614
  O        14.3091201120        5.8244110587       11.0334044899
  H        14.0900264289        4.8890564315       11.0161129396
  H        15.2559369074        5.7737542758       11.3864640819
  O        21.4875879304        4.4572385120        9.8533840166
  H        21.3464824696        4.6468116205        8.8753972462
  H        22.4810650564        4.4463592414        9.8047532754
     166
 i =      284, time =       85.200, E =     -1044.3871599368
  C        27.9478212001        5.7434986434        6.2408063083
  O        27.7610546992        6.9936657565        6.4853350751
  O        28.9253732959        4.8421985423        5.9607626948
  C        26.5760669619        4.8036012196        6.3749217249
  H        26.4538104808        3.8976423029        5.8257017902
  H        26.3981104564        4.6105986799        7.4387103972
  C        25.4646005284        5.9047292320        6.0509193300
  H        24.5423818675        5.8371783819        6.6340412442
  H        25.8892307294        6.9510105603        6.2336221912
  C        25.2420073244        5.8055755115        4.5510760690
  H        26.2758075788        5.7056318534        4.2370773035
  C        25.1326271468        6.8582333268        3.0464224762
  O        25.1244663251        8.1052755337        3.0057049894
  O        25.2828750476        5.8645164749        2.2586658979
  C        24.4619361778        4.5408006532        4.0391318379
  H        24.6723566476        4.5361793931        2.9700909277
  H        24.8729209529        3.6134744832        4.4034133545
  C        22.9739014045        4.6139116571        4.2802785142
  H        22.6431204414        5.7216284699        4.1502128633
  C        23.0366312021        4.3721873706        5.8454313092
  O        22.0739179478        4.6399089449        6.6165372610
  O        24.0567236338        3.7413379184        6.3461134479
  C        21.8825366446        3.8665221551        3.3139411958
  H        22.3978588868        3.9680442119        2.3435038491
  H        21.7599369550        2.7714092265        3.6545683520
  C        20.6591223392        4.7504344627        3.2450808768
  H        20.3655593476        5.0134207634        4.2489805880
  C        20.8831786800        5.9441744487        2.3249920005
  O        21.6886707655        5.8198735961        1.3071327968
  O        20.2517135573        7.0500808588        2.6339244445
  C        19.0599007842        4.5061371828        2.6265791831
  H        19.0640101113        4.3072817697        1.5482294985
  H        18.7113505149        5.5415087965        2.6129920423
  C        18.2719888675        3.4953764129        3.4006134113
  H        18.8453673937        2.6201006234        3.2370905034
  C        18.3332919095        3.6080045745        4.8457933595
  O        18.2740879057        4.7700714800        5.2162266917
  O        18.7254933513        2.7015873852        5.6173225706
  C        16.7491488222        3.2448942036        3.1182940992
  H        16.6898589342        2.6852597170        2.2037408423
  H        16.3267168406        2.6588014534        3.9114373891
  C        16.0755522373        4.6601300599        2.9552086432
  H        16.6978829508        5.5300244605        3.2707217739
  C        15.9758657502        4.6794290236        1.3748093014
  O        16.3903287407        5.8007302099        0.8011573520
  O        15.6492664729        3.5726542139        0.9196689951
  C        14.8605785330        4.6681547542        3.9593874213
  H        15.2749933464        4.5438549260        5.0080328335
  H        14.6496117216        5.7530777308        4.0853362649
  C        14.5095626286        1.6572192604        3.3878875577
  O        14.7006186902        1.6309731827        2.1779437205
  O        14.4645193737        1.6131822505        4.6268377684
  C        13.7703458351        3.8404924739        3.3711460563
  H        13.7299329958        4.2102576968        2.3508521759
  C        12.3606732875        3.4624758382        3.8336005812
  H        12.0030543538        2.6534352051        3.1642618428
  H        12.2200594261        2.8023630708        4.7087829242
  C        11.5180715949        4.6183224425        3.4452410733
  H        11.7047357616        4.7556132240        2.3541523872
  C        12.0306192444        5.8883978117        3.9853979351
  O        12.7833259881        5.8272197620        5.1916130457
  O        11.7685160208        7.0300268118        3.5609646574
  C         9.9596942054        4.6500912057        3.4658053291
  H         9.6197765502        4.5417069518        4.5094688624
  H         9.6589221370        5.6475049827        3.2183807497
  C         9.2828366670        3.6435391122        2.5042367038
  H         9.6810404597        2.6778803528        2.9309904323
  C         9.9562771363        3.6751821920        1.0023023595
  O         9.5472044465        2.6898257289        0.2153013949
  O        10.8769037361        4.5615920561        0.7343237251
  C         7.7464992696        3.6150502929        2.5832122969
  H         7.5104967688        4.5927045748        1.9930970941
  H         7.3492529312        2.7684089218        2.0203642638
  C         7.1744262199        3.8796933339        3.9865232086
  H         7.7256339496        3.2014416882        4.7266212864
  C         7.2620180612        5.3521896275        4.1993985726
  O         6.9655450452        5.8535115871        3.1320244419
  O         7.6172513915        5.8323239148        5.3030868582
  C         5.6755015335        3.5288553971        4.0762465706
  H         5.2118258830        4.0428248673        3.2188432105
  H         5.3339764738        4.1637923072        4.9335708984
  C         5.2715979063        1.9333570334        4.3332895405
  H         6.0302823696        1.5636576738        3.6199174544
  C         5.5338118611        1.6436130187        5.8222466793
  O         5.7140238298        2.6178600841        6.6833600541
  O         5.5577077883        0.3981182383        6.0347218005
  C         3.7731064900        1.5967898638        3.7246980929
  H         3.9570119623        1.6052601675        2.6422944412
  H         3.5598607772        0.4814179081        3.8849205431
  C         2.6759979928        2.6684712947        4.0046006565
  H         3.1157166149        3.6394654919        3.7462235800
  C         1.4641987649        2.7632189003        2.9300447130
  O         1.7830453160        3.1979395750        1.7680701163
  O         0.2907377993        2.6698969293        3.3398458567
  C         2.2785449783        2.6333381756        5.4278318220
  H         2.3284976198        1.5900077569        5.8750463525
  H         2.8631269990        3.0988677735        6.1764692790
  H         1.2081641791        2.8259284781        5.5091133008
 Cu        19.9370639253        3.9809870297        6.9468295787
 Pb        13.3871558603        4.1606387515        6.4439029789
  O        20.7794636009        7.0103169170       10.4005167028
  H        20.9870260421        6.0750049828       10.4148984716
  H        20.8450687287        7.0703602841       11.3629674981
  O        18.2441327254        4.8340564824        9.9309773173
  H        18.9263421441        4.4807181004       10.5539432209
  H        18.0810090529        5.6800562970       10.4340415724
  O        15.0939794941        1.5318085403        7.7005491635
  H        15.0664818728        1.5731935640        8.6760216798
  H        14.8640377583        0.4401170990        7.5223572256
  O        12.3104517792        5.8279190541        8.4634556915
  H        12.1419597166        5.8129285883        9.4280999799
  H        12.1600070049        6.9060231127        8.2336936308
  O        19.1283941982        5.8746892874        7.1382669924
  H        18.2232758893        5.8287604940        7.4876074303
  H        19.2537109454        6.8477902468        6.7699203070
  O        21.2414456140        2.6388799210        6.3200033424
  H        22.2110681881        2.7026747947        6.5156947704
  H        21.0808001946        1.6639182275        6.5394783240
  O        17.5620263261        0.4004936486        4.5739656239
  H        17.5379651161       -0.7066115937        4.3635443890
  H        18.4116449237        0.4362962712        5.1158682416
  O        14.8305139485        5.8879055769        7.5158128095
  H        15.6907496535        5.7940474501        7.0844781063
  H        14.7487194268        6.9257052275        7.5509581628
  O        10.7767564907        1.5676330596        5.7239488838
  H        10.7361906427        0.4647803553        5.9196402686
  H        10.5868765711        1.6277780835        4.7892444042
  O        24.2575765851        4.6202191934        9.1718285452
  H        24.2125643304        4.5509444641        8.1623187435
  H        24.9994551434        5.2516902239        9.2207254452
  O         9.4350616762        4.5778682952        7.2629972284
  H         9.1080477213        4.3471636016        8.1628593663
  H         8.6600194725        4.7372812837        6.6773129893
  O        11.6848577554        8.0814344722        7.0013197579
  H        11.7998996482        8.9815860859        6.6026802558
  H        11.7258644563        7.1036566715        6.4405384885
  O        16.3498704932        5.8790903835        5.8341574726
  H        17.2542617396        5.7052185542        5.4629662314
  H        16.3768778465        6.9157258050        5.8030204394
  O        12.9141588974       -0.8246769775        8.0199109276
  H        12.4071841731       -0.8089295507        8.9285559621
  H        13.8441289629       -0.8369571837        8.2630860905
  O        19.5143060437        2.6669557013        9.0752164920
  H        19.3753182345        1.6771430395        9.2998182017
  H        20.4064236640        2.7858438216        9.4649573259
  O        20.2742100485        8.1103678858        5.5494061209
  H        20.4734588657        8.1079813048        4.5503574087
  H        20.1835020922        9.0896795054        5.7666484356
  O        14.6014921846        7.0382940184        2.8590854538
  H        15.2307160121        7.0467877588        2.1137788836
  H        14.4294662230        8.0827570938        2.8647084460
  O        11.0487850106        1.6313417595        8.7347570328
  H        10.3088449086        1.6008600223        9.3972464175
  H        10.6116425948        1.5743256907        7.8304052395
  O        14.2215131364        2.6863102966       11.0956006928
  H        13.9789591275        1.7389249142       11.4594484674
  H        15.1980834008        2.6920182759       11.3508852415
  O        16.0655500229        3.6258569563        9.0821922510
  H        16.9587420924        3.7006488204        9.2838029307
  H        15.7664378942        4.5242777334        9.3367191520
  O        14.3103682043        5.8285045501       11.0366117626
  H        14.0809543767        4.8935929741       11.0162279616
  H        15.2622972368        5.7742406818       11.3929819545
  O        21.4892144663        4.4627934592        9.8538958149
  H        21.3364711391        4.6391598402        8.8703078381
  H        22.4807588273        4.4590764596        9.8101334633
     166
 i =      285, time =       85.500, E =     -1044.3888673462
  C        27.9462478347        5.7443187125        6.2415444020
  O        27.7626386105        6.9912979490        6.4814118556
  O        28.9264601812        4.8406934084        5.9652643260
  C        26.5754502222        4.8036215225        6.3731513228
  H        26.4558171846        3.8920660233        5.8208978936
  H        26.4032003077        4.6163438335        7.4381741878
  C        25.4643164264        5.9044084178        6.0539281620
  H        24.5464148816        5.8352829701        6.6286004235
  H        25.8918652624        6.9551523444        6.2312795346
  C        25.2417829496        5.8074192046        4.5511811467
  H        26.2749784063        5.7020006103        4.2380990174
  C        25.1338453159        6.8551273532        3.0459615956
  O        25.1301298766        8.1041337540        3.0032513439
  O        25.2820682024        5.8619863473        2.2559963892
  C        24.4627345102        4.5411758655        4.0408705617
  H        24.6702086532        4.5420207504        2.9679708431
  H        24.8771323378        3.6109394262        4.4037896422
  C        22.9733815606        4.6167527924        4.2833353752
  H        22.6377853305        5.7200943783        4.1484121376
  C        23.0384850370        4.3723708189        5.8448391765
  O        22.0744305734        4.6389271407        6.6166525540
  O        24.0578712239        3.7421889039        6.3447784251
  C        21.8801775550        3.8671268352        3.3135597127
  H        22.4034533303        3.9715441454        2.3391860311
  H        21.7679412827        2.7727444635        3.6530071041
  C        20.6579071091        4.7522293950        3.2456861030
  H        20.3644286400        5.0145754526        4.2443318585
  C        20.8858383139        5.9433859099        2.3243707719
  O        21.6894417198        5.8216177167        1.3088970114
  O        20.2517589111        7.0500083986        2.6328657378
  C        19.0592789462        4.5051364571        2.6248897889
  H        19.0615094906        4.2971653564        1.5465885172
  H        18.7019326250        5.5366984976        2.6083956583
  C        18.2736332528        3.4957462379        3.3993001062
  H        18.8384188963        2.6193918406        3.2383399891
  C        18.3328847084        3.6077279324        4.8454796116
  O        18.2748520784        4.7696984168        5.2159720359
  O        18.7267790869        2.7019852675        5.6153512988
  C        16.7519234485        3.2496595274        3.1171801259
  H        16.7014489092        2.6907487355        2.2067460154
  H        16.3298303482        2.6559964137        3.8994164204
  C        16.0787663624        4.6590732491        2.9533932393
  H        16.6939145478        5.5324133804        3.2628289521
  C        15.9767554466        4.6789292345        1.3736526770
  O        16.3899176918        5.8004265722        0.7979773411
  O        15.6521901766        3.5712556936        0.9207671729
  C        14.8607174827        4.6650776155        3.9535565525
  H        15.2675186365        4.5367332269        5.0018960152
  H        14.6527921252        5.7495692325        4.0827896000
  C        14.5124204619        1.6581258637        3.3873399357
  O        14.7007259365        1.6305388996        2.1770824605
  O        14.4653658162        1.6155953795        4.6229153422
  C        13.7694349465        3.8413698256        3.3693590946
  H        13.7218622121        4.2149739880        2.3441177956
  C        12.3600090781        3.4609954774        3.8305963272
  H        12.0045213887        2.6541721103        3.1633670135
  H        12.2178520227        2.8050456954        4.7110963588
  C        11.5166115223        4.6179661284        3.4457180990
  H        11.6982813001        4.7572801017        2.3569963523
  C        12.0317064464        5.8845043441        3.9865533479
  O        12.7855165317        5.8244554231        5.1915590580
  O        11.7716238085        7.0294229986        3.5607552855
  C         9.9580819781        4.6473665691        3.4649085909
  H         9.6136486523        4.5397869780        4.5065920827
  H         9.6558694659        5.6467384686        3.2061428248
  C         9.2839112194        3.6416897256        2.5014136874
  H         9.6845340032        2.6775316333        2.9260107537
  C         9.9565318158        3.6766807397        1.0000156314
  O         9.5460558063        2.6892498119        0.2139970930
  O        10.8789388947        4.5631470194        0.7342825549
  C         7.7460911988        3.6143613629        2.5809541580
  H         7.5121105318        4.5912633914        2.0043547982
  H         7.3480764367        2.7739335307        2.0192756598
  C         7.1716478216        3.8780168304        3.9866238238
  H         7.7210622816        3.1965080992        4.7188550814
  C         7.2596979481        5.3515902748        4.1997683234
  O         6.9651604444        5.8522862460        3.1322065037
  O         7.6170687091        5.8318479441        5.3040128852
  C         5.6727992503        3.5267127190        4.0722291650
  H         5.2152915201        4.0370849521        3.2185319160
  H         5.3233625217        4.1540471555        4.9384556008
  C         5.2720431319        1.9279534430        4.3311391212
  H         6.0346036151        1.5627361383        3.6224844404
  C         5.5334163728        1.6428836024        5.8223092632
  O         5.7130403353        2.6203295868        6.6836664538
  O         5.5621286431        0.3988276197        6.0364675350
  C         3.7726554211        1.5952627612        3.7252381868
  H         3.9622011101        1.6022177775        2.6358239354
  H         3.5696657186        0.4746543223        3.8816366063
  C         2.6755280818        2.6678397573        4.0025913300
  H         3.1167870894        3.6380633128        3.7453485464
  C         1.4625673185        2.7614762237        2.9249161589
  O         1.7815086377        3.1951827238        1.7660590896
  O         0.2912724429        2.6666902336        3.3393206503
  C         2.2792993239        2.6331564344        5.4311424232
  H         2.3292967888        1.5847306283        5.8716871763
  H         2.8611122210        3.0919100266        6.1764741794
  H         1.2047394317        2.8206531680        5.5093036850
 Cu        19.9369872525        3.9797896034        6.9464571114
 Pb        13.3872032014        4.1623713753        6.4446043965
  O        20.7783555700        7.0117463395       10.3993530978
  H        21.0016508588        6.0771899339       10.4113659125
  H        20.8389179756        7.0718390270       11.3615988048
  O        18.2417257890        4.8322059143        9.9406765287
  H        18.9252688934        4.4721799912       10.5644034491
  H        18.0758524367        5.6776642252       10.4414962991
  O        15.0955411318        1.5331469309        7.7006863530
  H        15.0662830581        1.5785617140        8.6760025598
  H        14.8660730567        0.4449412473        7.5354398537
  O        12.3104078446        5.8267105566        8.4635961897
  H        12.1504822332        5.8155125120        9.4298276561
  H        12.1625785202        6.9021809784        8.2414639737
  O        19.1260729846        5.8757915048        7.1420973982
  H        18.2131225137        5.8296475135        7.4746382863
  H        19.2400923009        6.8501536254        6.7761275845
  O        21.2429247828        2.6397240517        6.3165371916
  H        22.2148406398        2.7070809896        6.5158550331
  H        21.0892780014        1.6763862098        6.5325123577
  O        17.5576919345        0.4002185575        4.5724539150
  H        17.5409697830       -0.7068468959        4.3628772847
  H        18.4053926760        0.4281075751        5.1030831576
  O        14.8303382085        5.8892762156        7.5181651530
  H        15.6901280286        5.7903304092        7.0915271004
  H        14.7553316671        6.9219944169        7.5443171616
  O        10.7752853245        1.5690956140        5.7268628288
  H        10.7343814387        0.4603263149        5.9215134553
  H        10.5931493631        1.6286079240        4.7926587537
  O        24.2573939942        4.6222471190        9.1727034986
  H        24.2161838298        4.5481412176        8.1569312345
  H        25.0072127070        5.2504107464        9.2275384222
  O         9.4364795495        4.5768339356        7.2653966694
  H         9.1035185322        4.3475512782        8.1693841659
  H         8.6588749054        4.7391384009        6.6718546445
  O        11.6855898265        8.0822096040        7.0030271989
  H        11.7908748702        8.9875799650        6.6065127884
  H        11.7256546661        7.0999686543        6.4495401646
  O        16.3470428288        5.8795000142        5.8337955768
  H        17.2528935384        5.6961871839        5.4633992098
  H        16.3852427508        6.9146334385        5.7972648120
  O        12.9166618355       -0.8255297174        8.0238761073
  H        12.4170744061       -0.8132122162        8.9304939304
  H        13.8435990104       -0.8415904392        8.2598009315
  O        19.5152163473        2.6677257356        9.0744572913
  H        19.3842950514        1.6826721604        9.2971273440
  H        20.3989234691        2.7855637384        9.4638807277
  O        20.2733242713        8.1101023144        5.5507474994
  H        20.4706545929        8.1050348972        4.5517696715
  H        20.1825583136        9.0875428414        5.7671367213
  O        14.6047227909        7.0363486634        2.8542333352
  H        15.2304925997        7.0465999145        2.1153445506
  H        14.4323649394        8.0814680365        2.8694166867
  O        11.0452782050        1.6290688273        8.7325918252
  H        10.2926529784        1.5954012971        9.3896271532
  H        10.6067275997        1.5737044721        7.8310407173
  O        14.2195374115        2.6887435314       11.0981564515
  H        13.9762866414        1.7344914317       11.4614513627
  H        15.1903638136        2.6880091442       11.3664943359
  O        16.0628223341        3.6262350863        9.0816776343
  H        16.9581462834        3.7062993899        9.2757949202
  H        15.7661532499        4.5254184268        9.3388753761
  O        14.3113211735        5.8321417424       11.0396819055
  H        14.0711366876        4.8951205017       11.0200445419
  H        15.2676027996        5.7745337235       11.4006627764
  O        21.4902805257        4.4690856159        9.8543180613
  H        21.3256633477        4.6310495140        8.8642722743
  H        22.4799983672        4.4731866280        9.8167603041
     166
 i =      286, time =       85.800, E =     -1044.3907621776
  C        27.9450129355        5.7449635225        6.2416934418
  O        27.7640260118        6.9893597448        6.4770967795
  O        28.9279266224        4.8392791128        5.9696204582
  C        26.5758448581        4.8032875206        6.3718352576
  H        26.4575451620        3.8876985197        5.8149294149
  H        26.4118983015        4.6210003543        7.4395812333
  C        25.4639975425        5.9044972705        6.0567452122
  H        24.5517055986        5.8330278345        6.6221310191
  H        25.8938997703        6.9561567354        6.2282454794
  C        25.2406631490        5.8093492576        4.5516105657
  H        26.2727582696        5.6972212667        4.2386846748
  C        25.1349470795        6.8524010713        3.0450659404
  O        25.1355276254        8.1033163213        3.0001947951
  O        25.2813991633        5.8593406003        2.2531947362
  C        24.4641834746        4.5415400774        4.0425939995
  H        24.6681881546        4.5490121792        2.9715430553
  H        24.8799820184        3.6097725610        4.4028595382
  C        22.9733311723        4.6195449094        4.2871800876
  H        22.6313121209        5.7179051518        4.1439920953
  C        23.0401761147        4.3716113710        5.8445437121
  O        22.0753068495        4.6375912514        6.6170430718
  O        24.0590400620        3.7434339193        6.3434492380
  C        21.8781712359        3.8670870453        3.3132652454
  H        22.4072317173        3.9750811158        2.3332783195
  H        21.7726274301        2.7760384188        3.6504533644
  C        20.6557193381        4.7538300394        3.2457194412
  H        20.3637576461        5.0169243126        4.2404573911
  C        20.8884157803        5.9432077051        2.3237625537
  O        21.6898045870        5.8236212180        1.3104081066
  O        20.2517195014        7.0498515390        2.6320648273
  C        19.0579746341        4.5039287981        2.6232170120
  H        19.0607766604        4.2882550192        1.5447319912
  H        18.6924300307        5.5333379520        2.6046975476
  C        18.2759615159        3.4964857351        3.3982701069
  H        18.8322921106        2.6165557990        3.2368665726
  C        18.3325013786        3.6073117798        4.8444877595
  O        18.2758331603        4.7701073644        5.2157397700
  O        18.7277881176        2.7023613230        5.6138385424
  C        16.7545414571        3.2539407305        3.1165903049
  H        16.7126097609        2.6954108846        2.2106254306
  H        16.3337893382        2.6532818525        3.8886923690
  C        16.0825957401        4.6582349937        2.9514821726
  H        16.6892340381        5.5354362102        3.2540644766
  C        15.9778427584        4.6782553746        1.3730338165
  O        16.3902051166        5.8006124859        0.7947298707
  O        15.6551698831        3.5695702151        0.9217180337
  C        14.8607962863        4.6614672802        3.9480369937
  H        15.2590395576        4.5314229912        4.9960265942
  H        14.6586864874        5.7503698889        4.0771602501
  C        14.5149474747        1.6586327974        3.3865973349
  O        14.7009307414        1.6299444066        2.1763156771
  O        14.4669298262        1.6172880805        4.6188605256
  C        13.7688258837        3.8422417270        3.3675224735
  H        13.7148720508        4.2174251872        2.3362629949
  C        12.3596129859        3.4586580130        3.8270715854
  H        12.0084426378        2.6551390413        3.1633703976
  H        12.2148247445        2.8097543937        4.7139777575
  C        11.5158917002        4.6178513115        3.4468280723
  H        11.6908932935        4.7570496680        2.3606459938
  C        12.0324219735        5.8811412941        3.9875248351
  O        12.7872558674        5.8217486955        5.1912510735
  O        11.7748129682        7.0285802572        3.5608525064
  C         9.9559994674        4.6446310460        3.4632806617
  H         9.6080175394        4.5383770729        4.5054381387
  H         9.6528597626        5.6474997417        3.1925744510
  C         9.2847179154        3.6399699244        2.4990476686
  H         9.6879381592        2.6771660585        2.9209983864
  C         9.9569905789        3.6779892794        0.9985055178
  O         9.5450018014        2.6884093645        0.2120771814
  O        10.8809922073        4.5645300928        0.7344235177
  C         7.7449977245        3.6128637565        2.5786665950
  H         7.5150744096        4.5860005253        2.0164087019
  H         7.3459328718        2.7781074401        2.0181053608
  C         7.1691931442        3.8759156220        3.9861964114
  H         7.7156802952        3.1930859811        4.7116530873
  C         7.2578865906        5.3508114886        4.2004043790
  O         6.9642834837        5.8509143127        3.1321270092
  O         7.6161952028        5.8314324908        5.3047814489
  C         5.6705610280        3.5250036991        4.0688727151
  H         5.2195637653        4.0319213379        3.2179583997
  H         5.3174964319        4.1430208883        4.9439066235
  C         5.2717320021        1.9228806796        4.3289989872
  H         6.0376051832        1.5606398326        3.6251599307
  C         5.5323996063        1.6421191803        5.8225644276
  O         5.7120689628        2.6229774133        6.6835041320
  O         5.5664889832        0.3994189762        6.0374508278
  C         3.7720890031        1.5938108807        3.7258772798
  H         3.9650685224        1.5987806941        2.6258893595
  H         3.5817607840        0.4686538704        3.8777128469
  C         2.6748338219        2.6670479134        4.0011183380
  H         3.1180115394        3.6350895164        3.7439249940
  C         1.4608631986        2.7599902987        2.9197216568
  O         1.7799916354        3.1929556483        1.7636494408
  O         0.2917429540        2.6631708042        3.3391578910
  C         2.2803744910        2.6329894284        5.4338140579
  H         2.3280923836        1.5803902843        5.8676745211
  H         2.8599940574        3.0859619260        6.1788289955
  H         1.2011165063        2.8142136363        5.5083820408
 Cu        19.9370662057        3.9789549141        6.9458387403
 Pb        13.3872305198        4.1641358368        6.4452766174
  O        20.7775414070        7.0131922005       10.3991022922
  H        21.0165658373        6.0742437193       10.4067125360
  H        20.8341089099        7.0718934273       11.3613743408
  O        18.2396949207        4.8307165339        9.9492273597
  H        18.9226780043        4.4664812419       10.5748084267
  H        18.0694846038        5.6749346157       10.4500033809
  O        15.0965787901        1.5344871724        7.7009664749
  H        15.0689405938        1.5872612547        8.6759260085
  H        14.8682498996        0.4519597364        7.5496705982
  O        12.3106189437        5.8260358229        8.4639932887
  H        12.1576793225        5.8156314758        9.4310777503
  H        12.1674923376        6.8994040426        8.2486899246
  O        19.1234959943        5.8765342210        7.1456314479
  H        18.2036280603        5.8297575600        7.4609950855
  H        19.2277346384        6.8513781081        6.7820078855
  O        21.2448536866        2.6398605596        6.3130304910
  H        22.2193045090        2.7131267903        6.5146782580
  H        21.0942021476        1.6869073571        6.5237590885
  O        17.5528752905        0.4004936159        4.5708366679
  H        17.5432539680       -0.7088475796        4.3628065795
  H        18.3994175393        0.4198318309        5.0902804726
  O        14.8300707444        5.8900283353        7.5206795792
  H        15.6926261595        5.7852941828        7.0991183428
  H        14.7603718493        6.9214052505        7.5377287495
  O        10.7741337172        1.5705165003        5.7292084305
  H        10.7332081984        0.4590766599        5.9230168893
  H        10.6018549782        1.6308222800        4.7962428570
  O        24.2571892757        4.6246947123        9.1736671743
  H        24.2174297725        4.5455059520        8.1530095427
  H        25.0121912830        5.2497614265        9.2341712277
  O         9.4373143082        4.5760077722        7.2678455439
  H         9.1000887262        4.3485992886        8.1752104572
  H         8.6564074301        4.7399386108        6.6679736850
  O        11.6862718375        8.0831286453        7.0048912048
  H        11.7809545504        8.9929135268        6.6121731361
  H        11.7253042393        7.0976425189        6.4598568155
  O        16.3434121301        5.8797931940        5.8335922868
  H        17.2530232339        5.6879685473        5.4625007871
  H        16.3933741184        6.9152257398        5.7917070655
  O        12.9187297970       -0.8267487531        8.0275274707
  H        12.4287187608       -0.8176853947        8.9298838765
  H        13.8422975931       -0.8435500167        8.2563909608
  O        19.5160890032        2.6688312489        9.0736136503
  H        19.3940954135        1.6885401342        9.2910270462
  H        20.3927998277        2.7846862529        9.4613132228
  O        20.2729058009        8.1091569192        5.5519967304
  H        20.4701956467        8.1015214561        4.5567616829
  H        20.1773981977        9.0843872170        5.7706973879
  O        14.6073425480        7.0347384491        2.8497529658
  H        15.2300010442        7.0459053878        2.1167822304
  H        14.4355200958        8.0780657811        2.8714554158
  O        11.0414391806        1.6273898149        8.7299416713
  H        10.2779996063        1.5927110483        9.3821750391
  H        10.6014969930        1.5748542612        7.8327190368
  O        14.2182692523        2.6910182354       11.1008472665
  H        13.9733765583        1.7288339094       11.4641374857
  H        15.1817831033        2.6864103127       11.3810149641
  O        16.0602770487        3.6264905200        9.0812033715
  H        16.9599072395        3.7105527801        9.2706321200
  H        15.7656180293        4.5272897659        9.3406066644
  O        14.3125293319        5.8362751052       11.0430087662
  H        14.0606942436        4.8953399063       11.0206081796
  H        15.2714185996        5.7764621010       11.4074663412
  O        21.4911131710        4.4750277774        9.8548730136
  H        21.3147889259        4.6239674543        8.8614641878
  H        22.4793869237        4.4846373542        9.8197223922
     166
 i =      287, time =       86.100, E =     -1044.3933813731
  C        27.9435951994        5.7460420868        6.2420808250
  O        27.7659262666        6.9869972924        6.4723306638
  O        28.9286693309        4.8379412396        5.9734230359
  C        26.5758707396        4.8030699906        6.3710447269
  H        26.4583608881        3.8814565816        5.8076510610
  H        26.4226035933        4.6268297030        7.4424213234
  C        25.4639270275        5.9046045503        6.0586849749
  H        24.5559581685        5.8291964693        6.6189654426
  H        25.8937392398        6.9562148911        6.2231943467
  C        25.2394925379        5.8112049120        4.5516773982
  H        26.2700942492        5.6950767482        4.2384070880
  C        25.1360959170        6.8502009135        3.0443371405
  O        25.1407733520        8.1028233532        2.9968635336
  O        25.2805540829        5.8560086052        2.2500440445
  C        24.4648682284        4.5421738773        4.0434262922
  H        24.6649509408        4.5569012816        2.9763476844
  H        24.8839603154        3.6089781717        4.4025635572
  C        22.9731325858        4.6219810028        4.2909023023
  H        22.6284257847        5.7144310203        4.1429219239
  C        23.0423394240        4.3704900213        5.8445990503
  O        22.0763444483        4.6366173767        6.6175023071
  O        24.0605719070        3.7441314805        6.3422067819
  C        21.8766596895        3.8676891268        3.3124454842
  H        22.4115928767        3.9788847612        2.3271015259
  H        21.7773362133        2.7765413664        3.6466586919
  C        20.6527692991        4.7549785861        3.2455308799
  H        20.3644300329        5.0230373527        4.2400976602
  C        20.8912728277        5.9428800126        2.3229989554
  O        21.6896949623        5.8250532481        1.3117170132
  O        20.2515336866        7.0497897387        2.6315593812
  C        19.0566994449        4.5026201040        2.6208884164
  H        19.0601597839        4.2800232600        1.5454295181
  H        18.6827804592        5.5327253651        2.6022740657
  C        18.2783069493        3.4976001859        3.3967498372
  H        18.8272308907        2.6126679438        3.2361402966
  C        18.3315751688        3.6066228956        4.8432767176
  O        18.2759451579        4.7710571471        5.2157342628
  O        18.7283153225        2.7028198408        5.6127719488
  C        16.7570043674        3.2583716870        3.1165794422
  H        16.7214830871        2.7008241879        2.2134632962
  H        16.3382813782        2.6512400424        3.8775564676
  C        16.0865365646        4.6571266529        2.9495220273
  H        16.6828956601        5.5380328706        3.2437184815
  C        15.9791385578        4.6778311137        1.3723124340
  O        16.3900166647        5.8007159286        0.7916806695
  O        15.6585495789        3.5678539301        0.9223099130
  C        14.8605529230        4.6584914822        3.9429465168
  H        15.2518537946        4.5263234908        4.9906157416
  H        14.6673344500        5.7506379053        4.0723438677
  C        14.5172390895        1.6584452530        3.3854208994
  O        14.7010258205        1.6292319805        2.1754174352
  O        14.4679815505        1.6182644543        4.6146258907
  C        13.7675187255        3.8433754948        3.3659307598
  H        13.7055079147        4.2197416990        2.3275249631
  C        12.3593628732        3.4563350718        3.8241981319
  H        12.0115585398        2.6561526878        3.1625205414
  H        12.2134425757        2.8120396105        4.7168120485
  C        11.5155070041        4.6183341496        3.4473885013
  H        11.6839388734        4.7545735429        2.3654545534
  C        12.0332668376        5.8779949673        3.9886923028
  O        12.7890322042        5.8190628367        5.1902988879
  O        11.7779423210        7.0273806598        3.5606338369
  C         9.9545056425        4.6420308086        3.4619747573
  H         9.6020433784        4.5364799848        4.5041257082
  H         9.6489178693        5.6504474469        3.1807402685
  C         9.2853933365        3.6389145425        2.4968608084
  H         9.6917438282        2.6796240456        2.9176009336
  C         9.9567450078        3.6782137924        0.9970995889
  O         9.5438584303        2.6880829804        0.2100686730
  O        10.8836318711        4.5657954624        0.7338093252
  C         7.7441144501        3.6116919292        2.5767234120
  H         7.5172224669        4.5806231377        2.0289562520
  H         7.3453139282        2.7814865332        2.0164613636
  C         7.1665713624        3.8729408467        3.9853319846
  H         7.7098882087        3.1894218080        4.7063265639
  C         7.2558478930        5.3495666580        4.2015908856
  O         6.9631179184        5.8495080282        3.1317507307
  O         7.6147650813        5.8312519924        5.3050652902
  C         5.6685722009        3.5230890435        4.0664799971
  H         5.2204622435        4.0282008868        3.2165511184
  H         5.3111797533        4.1324765828        4.9479370114
  C         5.2708231435        1.9176268365        4.3266327995
  H         6.0382785078        1.5594512065        3.6276527967
  C         5.5317065614        1.6421037165        5.8226784124
  O         5.7109645568        2.6255878410        6.6836894125
  O         5.5711683890        0.3996658871        6.0381207098
  C         3.7719521224        1.5929325465        3.7265803457
  H         3.9681153278        1.5965828607        2.6155184384
  H         3.5942713384        0.4627800956        3.8733897414
  C         2.6740030008        2.6660058509        3.9998133452
  H         3.1173111842        3.6316636869        3.7440248705
  C         1.4596627607        2.7580307192        2.9152592397
  O         1.7787956325        3.1912925990        1.7605810206
  O         0.2930951538        2.6597873997        3.3388615658
  C         2.2811046490        2.6327801549        5.4362224264
  H         2.3257536290        1.5764971481        5.8619862791
  H         2.8591438321        3.0830101784        6.1831741063
  H         1.1995661097        2.8086758932        5.5080231836
 Cu        19.9369720797        3.9781551274        6.9453120069
 Pb        13.3873622935        4.1659844798        6.4460506541
  O        20.7767343880        7.0149671069       10.3989316793
  H        21.0319473773        6.0705954719       10.4000720985
  H        20.8284143015        7.0743806500       11.3617681813
  O        18.2380693967        4.8291484638        9.9576251821
  H        18.9183603175        4.4633893182       10.5843916803
  H        18.0623956087        5.6722823357       10.4547818643
  O        15.0981177956        1.5360165401        7.7012516881
  H        15.0709050136        1.5939131755        8.6749816403
  H        14.8678518904        0.4635036440        7.5649700793
  O        12.3109520761        5.8252100843        8.4650959041
  H        12.1654002332        5.8187530093        9.4327666333
  H        12.1728596866        6.9009244656        8.2569810987
  O        19.1207297230        5.8765348331        7.1498309021
  H        18.1927167171        5.8298823917        7.4482497210
  H        19.2163155529        6.8516607498        6.7884714845
  O        21.2476347202        2.6399904823        6.3101661597
  H        22.2245972342        2.7183731225        6.5156326727
  H        21.0985743484        1.6959539464        6.5136330485
  O        17.5482619496        0.4006977676        4.5692654419
  H        17.5479151734       -0.7086720189        4.3644772089
  H        18.3933102505        0.4135456082        5.0775048283
  O        14.8297656886        5.8907143468        7.5228945938
  H        15.6941694495        5.7800127738        7.1045877840
  H        14.7636078974        6.9221972549        7.5308034629
  O        10.7729099595        1.5714488452        5.7325780959
  H        10.7341297015        0.4580713855        5.9198953607
  H        10.6084353147        1.6342551401        4.7980968752
  O        24.2573700616        4.6270720332        9.1742045405
  H        24.2155801476        4.5441522530        8.1502833290
  H        25.0183947561        5.2480286057        9.2393794353
  O         9.4382710721        4.5751106466        7.2704143612
  H         9.0959127947        4.3533669849        8.1809792845
  H         8.6525378319        4.7403656367        6.6665469196
  O        11.6872415858        8.0844491326        7.0064958969
  H        11.7742360401        8.9990975210        6.6167116434
  H        11.7233992409        7.0995168801        6.4725862622
  O        16.3390479189        5.8802986931        5.8330178620
  H        17.2540164586        5.6794994776        5.4599494662
  H        16.4021180365        6.9181538668        5.7873698760
  O        12.9206691638       -0.8270925389        8.0309214203
  H        12.4389445797       -0.8210148875        8.9306125577
  H        13.8418698224       -0.8433719917        8.2544862781
  O        19.5169527956        2.6698418298        9.0733283921
  H        19.4044410657        1.6941163374        9.2867467128
  H        20.3859999941        2.7856523412        9.4587251731
  O        20.2721026008        8.1083821449        5.5538051012
  H        20.4659657638        8.0983190495        4.5622834984
  H        20.1712585020        9.0803659950        5.7754513496
  O        14.6103810208        7.0332070751        2.8451516674
  H        15.2288814444        7.0429621551        2.1153168108
  H        14.4377496808        8.0713559607        2.8741625600
  O        11.0374981349        1.6254022205        8.7272389956
  H        10.2618179509        1.5936295757        9.3730685264
  H        10.5955176834        1.5751655105        7.8351494232
  O        14.2179111838        2.6930849507       11.1032366108
  H        13.9700802282        1.7255601326       11.4651202710
  H        15.1758804244        2.6864680085       11.3965934378
  O        16.0574221459        3.6273803130        9.0803789066
  H        16.9640489503        3.7132057927        9.2655187165
  H        15.7655489561        4.5265523828        9.3431815839
  O        14.3143917155        5.8407234518       11.0460319947
  H        14.0506144650        4.8968620784       11.0226605070
  H        15.2732598220        5.7766898887       11.4134696781
  O        21.4912285440        4.4809989096        9.8548485990
  H        21.3040531167        4.6188571457        8.8569705062
  H        22.4803903148        4.4948666442        9.8231798289
     166
 i =      288, time =       86.400, E =     -1044.3957442983
  C        27.9422498239        5.7461883969        6.2416321321
  O        27.7678201910        6.9851479901        6.4672870145
  O        28.9292121879        4.8368779118        5.9769691687
  C        26.5761807144        4.8032619971        6.3704462495
  H        26.4590399621        3.8745044503        5.8000800526
  H        26.4328021918        4.6329046726        7.4445169951
  C        25.4636147593        5.9051098959        6.0612692468
  H        24.5600430558        5.8243034503        6.6182600478
  H        25.8884267137        6.9561301902        6.2174964843
  C        25.2387396995        5.8137476944        4.5522092760
  H        26.2680189726        5.6916083308        4.2389501445
  C        25.1360651028        6.8488215115        3.0434706168
  O        25.1462255935        8.1018684605        2.9932819068
  O        25.2811345152        5.8530026914        2.2472753817
  C        24.4651894623        4.5430308903        4.0441220690
  H        24.6624490991        4.5640053258        2.9792738825
  H        24.8867411511        3.6117069758        4.4058836012
  C        22.9733055743        4.6248846701        4.2951746374
  H        22.6276867780        5.7123916988        4.1431884233
  C        23.0442900926        4.3700148709        5.8438564249
  O        22.0770135037        4.6358457854        6.6178575966
  O        24.0618389867        3.7444343062        6.3415078585
  C        21.8755089038        3.8679640332        3.3116044619
  H        22.4149991870        3.9838108558        2.3197964249
  H        21.7832644135        2.7771576413        3.6417236230
  C        20.6504814842        4.7550519679        3.2457060981
  H        20.3632105423        5.0294603924        4.2400437043
  C        20.8941030001        5.9429309138        2.3223959444
  O        21.6890563665        5.8259973064        1.3127706200
  O        20.2518703581        7.0494949924        2.6317572842
  C        19.0560354724        4.5011606349        2.6191119728
  H        19.0569353906        4.2737095301        1.5452310342
  H        18.6726960047        5.5310633552        2.6009749052
  C        18.2802691791        3.4984864612        3.3953618522
  H        18.8235085994        2.6108084084        3.2339151027
  C        18.3312194139        3.6057809100        4.8419863290
  O        18.2758720819        4.7721990966        5.2156789338
  O        18.7291313032        2.7025364046        5.6119727958
  C        16.7591330817        3.2634480111        3.1170669118
  H        16.7314653890        2.7044420196        2.2143701267
  H        16.3441142417        2.6466209492        3.8697820257
  C        16.0904333314        4.6563652057        2.9481069468
  H        16.6754659234        5.5396141460        3.2347781082
  C        15.9803254679        4.6774686194        1.3723845173
  O        16.3900213055        5.8003208645        0.7887172787
  O        15.6618397491        3.5668259500        0.9228634232
  C        14.8609611585        4.6550780943        3.9380345590
  H        15.2442449433        4.5195778841        4.9854547218
  H        14.6738177109        5.7519130015        4.0685084335
  C        14.5193315175        1.6582569622        3.3839943796
  O        14.7008707319        1.6281136028        2.1750388871
  O        14.4689039774        1.6190207884        4.6105616577
  C        13.7662140295        3.8442638582        3.3649306846
  H        13.6955347939        4.2205776162        2.3183995805
  C        12.3585520557        3.4545999663        3.8212610199
  H        12.0119068969        2.6585363236        3.1607429867
  H        12.2107041341        2.8141583861        4.7197300949
  C        11.5150609722        4.6184266617        3.4470587810
  H        11.6787136957        4.7519438285        2.3688901663
  C        12.0348598771        5.8751459104        3.9898750675
  O        12.7905503294        5.8161776311        5.1891383527
  O        11.7815152664        7.0257489150        3.5608652101
  C         9.9536108343        4.6394669586        3.4603614228
  H         9.5963208851        4.5342864199        4.5051395879
  H         9.6433005331        5.6532266253        3.1699115126
  C         9.2857856086        3.6380368326        2.4943150093
  H         9.6935760754        2.6827020042        2.9119002188
  C         9.9567013444        3.6781959874        0.9952522491
  O         9.5425638353        2.6882534225        0.2079341108
  O        10.8860367527        4.5673324055        0.7332435355
  C         7.7438296086        3.6105175434        2.5745990507
  H         7.5177286457        4.5731366093        2.0418955321
  H         7.3415545573        2.7846439312        2.0157594160
  C         7.1643679884        3.8693246225        3.9850827658
  H         7.7021295390        3.1884013057        4.7000897503
  C         7.2530449467        5.3479006346        4.2027926368
  O         6.9615974902        5.8478848417        3.1316202542
  O         7.6135129028        5.8314980885        5.3056629501
  C         5.6676151448        3.5213667537        4.0640756397
  H         5.2227908836        4.0215531778        3.2138202209
  H         5.3060752324        4.1198264939        4.9511963523
  C         5.2698530806        1.9126071999        4.3249173687
  H         6.0380857312        1.5574903278        3.6300778404
  C         5.5314596584        1.6426344481        5.8226487433
  O         5.7097590627        2.6280171559        6.6837964361
  O         5.5757683836        0.3998403455        6.0389454345
  C         3.7719969926        1.5925258531        3.7270472307
  H         3.9697313409        1.5954675211        2.6051611253
  H         3.6053137782        0.4593003171        3.8679356923
  C         2.6729540223        2.6650097588        3.9982374163
  H         3.1175870197        3.6284820341        3.7435566213
  C         1.4592529122        2.7558415541        2.9103634272
  O         1.7784954580        3.1895324718        1.7576909333
  O         0.2940562503        2.6566522227        3.3396204500
  C         2.2819727062        2.6326190457        5.4381921854
  H         2.3231112794        1.5706045478        5.8561732843
  H         2.8611809298        3.0801681964        6.1898552850
  H         1.1984612336        2.8014246486        5.5080433698
 Cu        19.9368412282        3.9774195009        6.9448581913
 Pb        13.3876190368        4.1677371287        6.4467003501
  O        20.7754692778        7.0167913772       10.3986045019
  H        21.0472554453        6.0664371410       10.3952231126
  H        20.8224871125        7.0761554494       11.3631124134
  O        18.2356979510        4.8277784720        9.9667277050
  H        18.9144311882        4.4610050224       10.5942033979
  H        18.0569286503        5.6693039178       10.4577750750
  O        15.0994909242        1.5374279853        7.7013741320
  H        15.0712438512        1.6006677667        8.6750393408
  H        14.8669238541        0.4764533982        7.5788372185
  O        12.3114447782        5.8240744903        8.4657215419
  H        12.1728796776        5.8208180450        9.4320124122
  H        12.1788416904        6.9021303556        8.2664174730
  O        19.1180467691        5.8769119306        7.1541318279
  H        18.1836883601        5.8295482269        7.4347451227
  H        19.2081895956        6.8508338090        6.7953048350
  O        21.2508088572        2.6400474492        6.3071522848
  H        22.2271920010        2.7276365307        6.5174197078
  H        21.1003262916        1.7029913216        6.5052423531
  O        17.5433567175        0.4002731339        4.5680068383
  H        17.5533372488       -0.7089025359        4.3662793758
  H        18.3881811648        0.4089478735        5.0644326410
  O        14.8289775246        5.8911108647        7.5246635388
  H        15.6942358904        5.7741785373        7.1100121335
  H        14.7692512119        6.9214648575        7.5272527102
  O        10.7720576148        1.5718440555        5.7359254920
  H        10.7358167854        0.4615165375        5.9179493864
  H        10.6136928857        1.6353714684        4.7981562167
  O        24.2578630055        4.6295272132        9.1745561759
  H        24.2153167698        4.5432681835        8.1455924680
  H        25.0255387344        5.2478670684        9.2423920698
  O         9.4389089681        4.5747975001        7.2728942346
  H         9.0943200168        4.3577531576        8.1819424911
  H         8.6495973817        4.7413036273        6.6632304259
  O        11.6889719430        8.0861452026        7.0083227699
  H        11.7670967776        9.0066109638        6.6201243659
  H        11.7178568447        7.1020831564        6.4859014484
  O        16.3347024779        5.8808876644        5.8324841627
  H        17.2542978844        5.6669790556        5.4552180505
  H        16.4135790489        6.9207073273        5.7822174898
  O        12.9233336722       -0.8276792784        8.0344720849
  H        12.4488080163       -0.8267648731        8.9317101601
  H        13.8463581011       -0.8419090812        8.2537115810
  O        19.5179186210        2.6702998226        9.0725405500
  H        19.4135029543        1.6981717287        9.2819048970
  H        20.3811194907        2.7869721485        9.4568040584
  O        20.2711009918        8.1078565056        5.5551321791
  H        20.4618680868        8.0938033040        4.5668511325
  H        20.1641257794        9.0761991898        5.7805741026
  O        14.6130219635        7.0323227852        2.8406429872
  H        15.2299989992        7.0415261816        2.1142144483
  H        14.4385061461        8.0646770612        2.8795860874
  O        11.0338567576        1.6233127884        8.7236440120
  H        10.2455571409        1.5949020412        9.3623286255
  H        10.5920976818        1.5774925859        7.8372662672
  O        14.2171934486        2.6949259081       11.1055572161
  H        13.9664551882        1.7257170258       11.4652405714
  H        15.1696167289        2.6866064669       11.4111501865
  O        16.0549211452        3.6283091850        9.0796493843
  H        16.9709994472        3.7179320481        9.2595758579
  H        15.7670845541        4.5264069710        9.3447518968
  O        14.3167304593        5.8449440563       11.0492571154
  H        14.0431347392        4.8966053502       11.0258425468
  H        15.2731790547        5.7784504591       11.4193286889
  O        21.4917362223        4.4867537525        9.8544646576
  H        21.2951236638        4.6139283592        8.8541691217
  H        22.4795978442        4.5048779319        9.8267774775
     166
 i =      289, time =       86.700, E =     -1044.3968884064
  C        27.9410595309        5.7458926375        6.2410625740
  O        27.7707601764        6.9832916738        6.4633006890
  O        28.9299471890        4.8361530512        5.9802281277
  C        26.5771665904        4.8044157650        6.3704373127
  H        26.4587365943        3.8684257556        5.7919878539
  H        26.4412251526        4.6381035714        7.4493604164
  C        25.4624472027        5.9054137864        6.0638875464
  H        24.5654180316        5.8174246513        6.6153191420
  H        25.8820420075        6.9539782311        6.2132227388
  C        25.2373878833        5.8162546970        4.5532632594
  H        26.2680569070        5.6887353533        4.2384498862
  C        25.1368408194        6.8481422847        3.0424639091
  O        25.1518377521        8.1003833931        2.9900029191
  O        25.2813522863        5.8503879528        2.2446634900
  C        24.4652073317        4.5441083937        4.0440854411
  H        24.6612441918        4.5704407051        2.9803997255
  H        24.8889448520        3.6165406011        4.4102656999
  C        22.9737647545        4.6277482914        4.2994061318
  H        22.6263990253        5.7101233047        4.1413220006
  C        23.0458385178        4.3702125970        5.8436139162
  O        22.0774970079        4.6353051782        6.6176163339
  O        24.0630618885        3.7446544620        6.3407529451
  C        21.8746494642        3.8686996834        3.3108686162
  H        22.4160059842        3.9871730517        2.3140454632
  H        21.7883267043        2.7777921595        3.6336620546
  C        20.6484762235        4.7547796543        3.2457048364
  H        20.3611606481        5.0358631537        4.2399445518
  C        20.8972043161        5.9425802899        2.3229024448
  O        21.6888995210        5.8271567799        1.3136015682
  O        20.2522549664        7.0489825137        2.6321594834
  C        19.0558433399        4.4988434463        2.6174312163
  H        19.0542817783        4.2673320831        1.5435935787
  H        18.6641325588        5.5320116228        2.6003719684
  C        18.2818126436        3.4996196758        3.3936558586
  H        18.8188679060        2.6065085021        3.2307348322
  C        18.3308432456        3.6048775622        4.8409207106
  O        18.2751983337        4.7722311898        5.2152120767
  O        18.7296024802        2.7019059454        5.6110619038
  C        16.7605986829        3.2685324775        3.1176188009
  H        16.7420938405        2.7072987166        2.2130092047
  H        16.3488325971        2.6391570682        3.8624150985
  C        16.0943037990        4.6559764933        2.9468960975
  H        16.6688311978        5.5420380623        3.2256401039
  C        15.9813477116        4.6769580654        1.3724386013
  O        16.3894114138        5.7998607992        0.7854806596
  O        15.6643209752        3.5659478378        0.9227525510
  C        14.8609548787        4.6512924305        3.9326803912
  H        15.2367483245        4.5123874177        4.9804309505
  H        14.6815430405        5.7520280294        4.0625826505
  C        14.5211291311        1.6577971121        3.3826482327
  O        14.7007814128        1.6275005501        2.1745934053
  O        14.4698632391        1.6193055007        4.6064754557
  C        13.7651994297        3.8454155227        3.3644534822
  H        13.6867151628        4.2228613199        2.3103455766
  C        12.3575179660        3.4530303285        3.8181282812
  H        12.0117128380        2.6629887243        3.1598954986
  H        12.2082766116        2.8162856588        4.7241069367
  C        11.5143849519        4.6177805499        3.4465408026
  H        11.6736482762        4.7488078523        2.3708830559
  C        12.0365710626        5.8725581793        3.9908506877
  O        12.7914747875        5.8132619893        5.1884588479
  O        11.7846374920        7.0247531120        3.5607597606
  C         9.9528858145        4.6365390861        3.4580563977
  H         9.5891579421        4.5319854900        4.5057641697
  H         9.6389012233        5.6549902886        3.1575142370
  C         9.2861395048        3.6371282008        2.4921271634
  H         9.6926880942        2.6843632601        2.9072365030
  C         9.9566433255        3.6789510355        0.9930255344
  O         9.5418194380        2.6881145715        0.2059013457
  O        10.8880414216        4.5688079341        0.7329887867
  C         7.7437470358        3.6091197583        2.5716482609
  H         7.5178200326        4.5660297342        2.0551299686
  H         7.3361375260        2.7833567451        2.0126723008
  C         7.1627337245        3.8660982979        3.9847902450
  H         7.6943597093        3.1876470241        4.6912909244
  C         7.2508379125        5.3461340820        4.2036639804
  O         6.9605508219        5.8456057479        3.1309805825
  O         7.6117460138        5.8320134482        5.3058437169
  C         5.6665361724        3.5194627898        4.0623643255
  H         5.2240699465        4.0145267668        3.2138423328
  H         5.3006261586        4.1081129627        4.9514833710
  C         5.2690484934        1.9080459030        4.3226960842
  H         6.0376709228        1.5557728686        3.6326213477
  C         5.5312940711        1.6432195181        5.8230566879
  O         5.7090748683        2.6300900608        6.6839123075
  O         5.5799999862        0.3997992631        6.0394232170
  C         3.7721768096        1.5920531455        3.7265896208
  H         3.9700847044        1.5976272435        2.5951771774
  H         3.6139539444        0.4557897738        3.8610847334
  C         2.6727443914        2.6642262490        3.9971476918
  H         3.1157495320        3.6234085245        3.7446064593
  C         1.4582467696        2.7539186220        2.9055143293
  O         1.7784259890        3.1885664523        1.7548717135
  O         0.2949569707        2.6526010864        3.3408826100
  C         2.2826121218        2.6325482462        5.4401799079
  H         2.3205099930        1.5650163820        5.8504442099
  H         2.8630146208        3.0762471959        6.1977688481
  H         1.2004097469        2.7954096234        5.5092266536
 Cu        19.9370077214        3.9769181930        6.9442445777
 Pb        13.3879781757        4.1698200956        6.4475609621
  O        20.7747736367        7.0189035698       10.3981628062
  H        21.0626129049        6.0652477950       10.3889832116
  H        20.8141217994        7.0785557277       11.3640324403
  O        18.2335195034        4.8264956389        9.9755604620
  H        18.9083984428        4.4591803760       10.6047844160
  H        18.0530295082        5.6668948616       10.4553142422
  O        15.1007004743        1.5383227813        7.7019023064
  H        15.0676799991        1.6087506836        8.6739790988
  H        14.8701352372        0.4905752229        7.5930778845
  O        12.3122304234        5.8236042604        8.4664204394
  H        12.1825506113        5.8242436283        9.4314710747
  H        12.1842859908        6.9051484391        8.2777505714
  O        19.1160443383        5.8772488232        7.1583982901
  H        18.1777034564        5.8316196635        7.4223380882
  H        19.2001161752        6.8502416140        6.8046500524
  O        21.2538996927        2.6403660666        6.3043059517
  H        22.2292891934        2.7378210948        6.5189549457
  H        21.1046321566        1.7082268573        6.4970272091
  O        17.5391483097        0.3995379247        4.5671531780
  H        17.5583935722       -0.7100648927        4.3675779209
  H        18.3881427289        0.4038754016        5.0511425747
  O        14.8283037314        5.8914814922        7.5269492443
  H        15.6963291003        5.7662761774        7.1134347953
  H        14.7759493626        6.9209601690        7.5221593479
  O        10.7713608954        1.5715743706        5.7397170517
  H        10.7378004585        0.4652098114        5.9181779658
  H        10.6184528650        1.6364123916        4.7971358010
  O        24.2585482724        4.6315002467        9.1737466215
  H        24.2137595326        4.5427304809        8.1418567713
  H        25.0319036264        5.2462589540        9.2478582201
  O         9.4394550444        4.5742767970        7.2752790008
  H         9.0947340682        4.3608005009        8.1840585851
  H         8.6481418770        4.7424855360        6.6595705082
  O        11.6910007418        8.0875525565        7.0100482511
  H        11.7603301847        9.0145075638        6.6247097645
  H        11.7151299100        7.1061017033        6.4972971439
  O        16.3309583190        5.8816443380        5.8325157508
  H        17.2561246459        5.6549989976        5.4494509451
  H        16.4263565282        6.9249673743        5.7784950448
  O        12.9258078957       -0.8286438040        8.0378046242
  H        12.4587086616       -0.8328013857        8.9320814017
  H        13.8530939558       -0.8434561376        8.2534588784
  O        19.5186217573        2.6705215319        9.0717311292
  H        19.4214330390        1.7004482482        9.2768137180
  H        20.3806502479        2.7888496378        9.4554698480
  O        20.2697627253        8.1075745197        5.5562777038
  H        20.4574316365        8.0910081706        4.5716862046
  H        20.1573042794        9.0695324245        5.7857608884
  O        14.6155119992        7.0316261833        2.8359608277
  H        15.2325916462        7.0404891799        2.1109758847
  H        14.4390262641        8.0573256654        2.8853966393
  O        11.0306622107        1.6217824869        8.7195381990
  H        10.2335445133        1.5957776116        9.3517590467
  H        10.5867070885        1.5804116030        7.8382473262
  O        14.2164256308        2.6963826864       11.1082023692
  H        13.9643583936        1.7243692626       11.4645755043
  H        15.1632147609        2.6872904339       11.4237342098
  O        16.0523805331        3.6288286173        9.0787018369
  H        16.9785592671        3.7212090487        9.2541458649
  H        15.7688811659        4.5241580684        9.3467847879
  O        14.3190320285        5.8486793935       11.0525539376
  H        14.0342813411        4.8956011574       11.0290809533
  H        15.2706739215        5.7799626046       11.4259288695
  O        21.4919179120        4.4925986792        9.8543976287
  H        21.2877093706        4.6110143687        8.8547768166
  H        22.4792899690        4.5147411580        9.8314467074
     166
 i =      290, time =       87.000, E =     -1044.3973309929
  C        27.9404580911        5.7449908339        6.2402121711
  O        27.7740273826        6.9815363548        6.4594365188
  O        28.9310921446        4.8353355864        5.9834639592
  C        26.5780835823        4.8049651964        6.3707033487
  H        26.4578256100        3.8625756683        5.7839507512
  H        26.4513039136        4.6395084764        7.4520954333
  C        25.4610200622        5.9060932929        6.0672256168
  H        24.5705657876        5.8127710615        6.6121395591
  H        25.8755913046        6.9544080486        6.2096227895
  C        25.2364834084        5.8191179713        4.5554372022
  H        26.2698428990        5.6880779169        4.2355589778
  C        25.1370688525        6.8479323044        3.0419509905
  O        25.1566633218        8.0990478686        2.9870168535
  O        25.2813712550        5.8481756464        2.2421528574
  C        24.4650678288        4.5450855360        4.0446020664
  H        24.6608576562        4.5778921876        2.9848019932
  H        24.8921827472        3.6229233196        4.4154061875
  C        22.9737637349        4.6304658149        4.3040531159
  H        22.6292109370        5.7076272033        4.1396308945
  C        23.0474740732        4.3705529508        5.8433186186
  O        22.0776742158        4.6349594748        6.6173613549
  O        24.0638113075        3.7452632854        6.3406949791
  C        21.8747257469        3.8693427397        3.3104193461
  H        22.4164171519        3.9899628126        2.3105547982
  H        21.7929576139        2.7795080071        3.6288222398
  C        20.6466176121        4.7546001904        3.2450150545
  H        20.3586115858        5.0421147515        4.2393182061
  C        20.8999138493        5.9420660449        2.3231572863
  O        21.6888173359        5.8280580487        1.3150731606
  O        20.2528392554        7.0488418158        2.6326061887
  C        19.0557646623        4.4966341893        2.6159220790
  H        19.0508977522        4.2624030340        1.5393334545
  H        18.6562381742        5.5344746294        2.5989383892
  C        18.2830931016        3.5010761847        3.3924252356
  H        18.8163736471        2.6030233517        3.2286443640
  C        18.3301083131        3.6046972582        4.8404058184
  O        18.2751847726        4.7721840318        5.2153011375
  O        18.7305475612        2.7006223312        5.6105568499
  C        16.7622570095        3.2739541556        3.1175688492
  H        16.7514656042        2.7085000709        2.2135092582
  H        16.3524619440        2.6323997310        3.8563004882
  C        16.0984026554        4.6551033833        2.9467566638
  H        16.6652308511        5.5447116539        3.2195911005
  C        15.9827967143        4.6775640484        1.3729669871
  O        16.3887523253        5.7994060817        0.7821725781
  O        15.6666788380        3.5656562801        0.9224645452
  C        14.8606652763        4.6476613865        3.9270358158
  H        15.2292440270        4.5045657677        4.9776479637
  H        14.6890525339        5.7514351158        4.0582090185
  C        14.5227100290        1.6578172894        3.3813205300
  O        14.7007842161        1.6268701686        2.1745871044
  O        14.4704590884        1.6191049732        4.6022575321
  C        13.7635656095        3.8471497258        3.3636907274
  H        13.6773540582        4.2238521751        2.3027356747
  C        12.3571369951        3.4514114160        3.8154394766
  H        12.0157120123        2.6667855488        3.1568442962
  H        12.2074279410        2.8175279498        4.7285051907
  C        11.5139887970        4.6180684019        3.4463561087
  H        11.6704418381        4.7470243184        2.3745219808
  C        12.0375970720        5.8701310894        3.9912140507
  O        12.7928239253        5.8097010670        5.1875361823
  O        11.7877697418        7.0242888491        3.5612972159
  C         9.9527726651        4.6339321893        3.4564735144
  H         9.5837568044        4.5319755734        4.5050029352
  H         9.6347514544        5.6599721338        3.1459356076
  C         9.2861950025        3.6354526148        2.4897524565
  H         9.6912757519        2.6851036828        2.9004043103
  C         9.9570452461        3.6800082541        0.9904158422
  O         9.5413602090        2.6880341781        0.2035430959
  O        10.8897780405        4.5695744457        0.7325885385
  C         7.7438155141        3.6076534766        2.5688105849
  H         7.5178385977        4.5603261042        2.0673972732
  H         7.3298593162        2.7839059462        2.0094600134
  C         7.1602637814        3.8632043178        3.9848955949
  H         7.6891689001        3.1893688845        4.6816277390
  C         7.2486247715        5.3444329247        4.2045219404
  O         6.9583910420        5.8443275540        3.1304681344
  O         7.6100533073        5.8322162773        5.3062911055
  C         5.6654772360        3.5181867356        4.0602741807
  H         5.2239514972        4.0092186315        3.2128982822
  H         5.2970877582        4.0978984806        4.9526660861
  C         5.2688426646        1.9042271397        4.3210980590
  H         6.0350294975        1.5531478285        3.6355007023
  C         5.5316067390        1.6443857379        5.8232075893
  O         5.7085752380        2.6322599445        6.6838806869
  O         5.5841772962        0.3998902174        6.0403388694
  C         3.7732554806        1.5913219616        3.7259912716
  H         3.9715143040        1.5979641172        2.5860678020
  H         3.6218617417        0.4544391235        3.8555432646
  C         2.6729851987        2.6638475264        3.9956158188
  H         3.1132511200        3.6174858045        3.7466515146
  C         1.4569573252        2.7516541318        2.9009129073
  O         1.7788369170        3.1873463161        1.7522853425
  O         0.2955638198        2.6482170292        3.3418868176
  C         2.2829075794        2.6325922833        5.4421318542
  H         2.3181898099        1.5606344848        5.8450276536
  H         2.8669250027        3.0740483753        6.2059158479
  H         1.2032246440        2.7879531332        5.5086940413
 Cu        19.9367973761        3.9763858521        6.9435330106
 Pb        13.3882183909        4.1718510793        6.4485095229
  O        20.7734369423        7.0205157287       10.3974505174
  H        21.0767220127        6.0612954101       10.3829379975
  H        20.8065397630        7.0776164756       11.3672435541
  O        18.2310547453        4.8245949892        9.9850259289
  H        18.9018789158        4.4568636753       10.6163552738
  H        18.0480060219        5.6631152945       10.4539640061
  O        15.1020851052        1.5397301584        7.7029318377
  H        15.0653216186        1.6174849600        8.6720812460
  H        14.8740152698        0.5034345650        7.6065941992
  O        12.3123638824        5.8229812727        8.4667467300
  H        12.1928226937        5.8275949897        9.4287589075
  H        12.1894212584        6.9077230449        8.2885732054
  O        19.1141699631        5.8775161207        7.1622099995
  H        18.1738036620        5.8331915413        7.4110003476
  H        19.1951082249        6.8521247705        6.8133421051
  O        21.2565408088        2.6405282210        6.3016915301
  H        22.2345077409        2.7451026997        6.5200919819
  H        21.1089312800        1.7101775740        6.4887002892
  O        17.5356428199        0.3987468096        4.5669108651
  H        17.5626777017       -0.7139934593        4.3698861693
  H        18.3885242372        0.4008316301        5.0396271202
  O        14.8274473071        5.8913200451        7.5291229749
  H        15.6988593758        5.7602609561        7.1163039102
  H        14.7828188939        6.9204007176        7.5160070783
  O        10.7701566661        1.5712407984        5.7429850057
  H        10.7399296812        0.4688864587        5.9164887390
  H        10.6210966823        1.6376196049        4.7991784533
  O        24.2595041352        4.6336101527        9.1720300129
  H        24.2107434281        4.5416509778        8.1345862842
  H        25.0374333650        5.2466779862        9.2538246125
  O         9.4406409899        4.5732142595        7.2777707826
  H         9.0945848461        4.3663637605        8.1869994384
  H         8.6462577117        4.7434977450        6.6540090028
  O        11.6929143311        8.0894966938        7.0114573404
  H        11.7543833746        9.0206892368        6.6311442833
  H        11.7131524458        7.1097511010        6.5056022110
  O        16.3275084054        5.8823701663        5.8321181244
  H        17.2571881628        5.6453490475        5.4439243655
  H        16.4370208832        6.9309542826        5.7739366051
  O        12.9279194027       -0.8289984764        8.0407137947
  H        12.4688725982       -0.8383662085        8.9300518043
  H        13.8597049690       -0.8416446588        8.2505648545
  O        19.5191087474        2.6707308064        9.0708456284
  H        19.4276208224        1.7015551616        9.2714902272
  H        20.3808109883        2.7893523111        9.4541602177
  O        20.2689678128        8.1070221688        5.5573810270
  H        20.4530945869        8.0853269207        4.5771799330
  H        20.1500210164        9.0621184586        5.7887749725
  O        14.6176556556        7.0309181945        2.8317686446
  H        15.2395561285        7.0396723071        2.1063659164
  H        14.4384371910        8.0479203470        2.8913307996
  O        11.0271230745        1.6198223083        8.7156417812
  H        10.2251470640        1.5981833941        9.3406050741
  H        10.5805166391        1.5844640984        7.8380096815
  O        14.2155551190        2.6982607208       11.1113071866
  H        13.9618072519        1.7272195820       11.4659263211
  H        15.1562459879        2.6897173190       11.4342506013
  O        16.0496620261        3.6294931140        9.0780793138
  H        16.9869557568        3.7267384665        9.2504331057
  H        15.7679857521        4.5243473727        9.3465753457
  O        14.3215730513        5.8521233903       11.0560466870
  H        14.0246335450        4.8936699520       11.0314135150
  H        15.2700903155        5.7798884712       11.4311880742
  O        21.4919931473        4.4984896954        9.8545580988
  H        21.2813406518        4.6100343799        8.8567058853
  H        22.4795014257        4.5254252884        9.8363881433
     166
 i =      291, time =       87.300, E =     -1044.3978436258
  C        27.9401351394        5.7436391580        6.2388500444
  O        27.7775428822        6.9802502810        6.4550561230
  O        28.9324704065        4.8340812642        5.9862346439
  C        26.5800090367        4.8054633126        6.3702585323
  H        26.4591868967        3.8600981674        5.7743619210
  H        26.4635245080        4.6415447458        7.4544834277
  C        25.4589959781        5.9068501099        6.0695601302
  H        24.5786281114        5.8083580041        6.6110573725
  H        25.8684910906        6.9545279297        6.2060564536
  C        25.2351886727        5.8215507496        4.5572546482
  H        26.2712600705        5.6873980464        4.2335324445
  C        25.1378597473        6.8481877840        3.0415322172
  O        25.1615563824        8.0982114103        2.9847879412
  O        25.2814451609        5.8458476698        2.2398579016
  C        24.4659170353        4.5455399409        4.0461295655
  H        24.6586700446        4.5825847630        2.9881690356
  H        24.8953430323        3.6271061219        4.4211375090
  C        22.9733859723        4.6336219157        4.3082938008
  H        22.6335760173        5.7043567415        4.1387174700
  C        23.0492436441        4.3711125774        5.8432255152
  O        22.0780645255        4.6347108591        6.6165454324
  O        24.0640961032        3.7462541042        6.3405111906
  C        21.8752493715        3.8701940169        3.3106112725
  H        22.4172315447        3.9915714020        2.3065300140
  H        21.7986037109        2.7792910761        3.6225907248
  C        20.6443962294        4.7546100905        3.2443238471
  H        20.3553680814        5.0485809120        4.2405449066
  C        20.9029694653        5.9410522364        2.3228110130
  O        21.6894328288        5.8294214688        1.3174895274
  O        20.2525824568        7.0485547199        2.6332278884
  C        19.0564608556        4.4957029376        2.6151498012
  H        19.0466596173        4.2574546630        1.5344136815
  H        18.6492497810        5.5364360259        2.5999857621
  C        18.2840465167        3.5017406078        3.3919711177
  H        18.8137104876        2.6011651163        3.2250863045
  C        18.3303705543        3.6038507625        4.8400197261
  O        18.2747980867        4.7720547990        5.2155198184
  O        18.7317551388        2.6991545893        5.6100570404
  C        16.7639778326        3.2790795757        3.1180198073
  H        16.7600304683        2.7095617501        2.2127896834
  H        16.3579358138        2.6248986272        3.8520070042
  C        16.1023491736        4.6539827723        2.9462915973
  H        16.6619277118        5.5503398437        3.2164459630
  C        15.9850552780        4.6784541159        1.3736013595
  O        16.3874058179        5.7984091055        0.7787660693
  O        15.6695521080        3.5653506386        0.9225263039
  C        14.8610579484        4.6442425208        3.9213749262
  H        15.2263093060        4.4974097809        4.9763925806
  H        14.6959377511        5.7517247298        4.0533065208
  C        14.5239734198        1.6579223094        3.3798848411
  O        14.7010362192        1.6254600046        2.1742048820
  O        14.4711527380        1.6180967258        4.5984084220
  C        13.7620387919        3.8487859258        3.3627248219
  H        13.6666542920        4.2252292890        2.2961211637
  C        12.3570884073        3.4500205528        3.8124811014
  H        12.0217640940        2.6695592288        3.1526587280
  H        12.2084912579        2.8168208844        4.7320719052
  C        11.5133319718        4.6186205161        3.4470772819
  H        11.6686926753        4.7422375415        2.3749541655
  C        12.0381747329        5.8677034199        3.9917915136
  O        12.7942236538        5.8061574208        5.1867661050
  O        11.7904750746        7.0241479469        3.5622552785
  C         9.9525527416        4.6315769447        3.4551282667
  H         9.5760884560        4.5325394532        4.5030487908
  H         9.6303849928        5.6639777744        3.1380555919
  C         9.2854153966        3.6339073798        2.4870239829
  H         9.6906721772        2.6854611712        2.8925103015
  C         9.9574902012        3.6808514968        0.9885503521
  O         9.5413241590        2.6884777052        0.2008438596
  O        10.8916784231        4.5708754916        0.7319782566
  C         7.7445773819        3.6071132955        2.5658484530
  H         7.5169816218        4.5533559812        2.0798565594
  H         7.3243698982        2.7830557552        2.0067558048
  C         7.1579986100        3.8601155711        3.9844753588
  H         7.6797256570        3.1913752074        4.6726592162
  C         7.2465408644        5.3424513498        4.2056730269
  O         6.9567930659        5.8430777046        3.1299543771
  O         7.6085890692        5.8318126760        5.3064119918
  C         5.6637078288        3.5164012277        4.0591653532
  H         5.2226187863        4.0027945960        3.2109333738
  H         5.2943311129        4.0890807961        4.9563317912
  C         5.2687095484        1.9001475532        4.3200153377
  H         6.0352001453        1.5506491180        3.6369571359
  C         5.5315572152        1.6465934008        5.8232014317
  O         5.7083239519        2.6346122873        6.6839579083
  O         5.5884989056        0.3995860839        6.0414879248
  C         3.7747313065        1.5905458950        3.7254267829
  H         3.9725558411        1.6006894564        2.5772434605
  H         3.6320011269        0.4521511550        3.8490324521
  C         2.6736052311        2.6639411605        3.9945914518
  H         3.1116503003        3.6137109970        3.7492315033
  C         1.4553179977        2.7494474814        2.8967200979
  O         1.7791015886        3.1864317588        1.7495505896
  O         0.2960475201        2.6444487525        3.3427356371
  C         2.2837370357        2.6325757385        5.4437462432
  H         2.3182875099        1.5585874740        5.8357732452
  H         2.8726937044        3.0753890066        6.2148473493
  H         1.2031053549        2.7799900883        5.5073848746
 Cu        19.9364392506        3.9758789350        6.9424867804
 Pb        13.3885402709        4.1737950796        6.4494945414
  O        20.7717199747        7.0217823804       10.3958402925
  H        21.0877809718        6.0574375377       10.3766959786
  H        20.8000583102        7.0755629673       11.3719335655
  O        18.2287498727        4.8225335121        9.9943140435
  H        18.8972825390        4.4542707231       10.6268762133
  H        18.0417526680        5.6614313711       10.4522200928
  O        15.1035856137        1.5412594861        7.7042615317
  H        15.0644158388        1.6264877436        8.6698377625
  H        14.8775114939        0.5147617038        7.6215318848
  O        12.3124249406        5.8222876681        8.4671165244
  H        12.2025721977        5.8320383391        9.4264970997
  H        12.1981601194        6.9070304944        8.2972645397
  O        19.1121201585        5.8782766987        7.1659851990
  H        18.1692221844        5.8340054350        7.3998972973
  H        19.1915899088        6.8569455373        6.8220109144
  O        21.2586023191        2.6403607452        6.2993184065
  H        22.2385097215        2.7503942767        6.5219290071
  H        21.1150270279        1.7080930712        6.4832029665
  O        17.5322512866        0.3982601417        4.5658168084
  H        17.5668325715       -0.7187061353        4.3730414769
  H        18.3885441715        0.3971327428        5.0299218491
  O        14.8262582116        5.8896543829        7.5317353375
  H        15.7016231621        5.7563234860        7.1172605556
  H        14.7864747695        6.9196228091        7.5093077625
  O        10.7685390009        1.5712525739        5.7465709659
  H        10.7431693981        0.4714689275        5.9154634926
  H        10.6262603579        1.6375862446        4.7999304752
  O        24.2604727670        4.6357024074        9.1701197948
  H        24.2103831193        4.5409977118        8.1303740829
  H        25.0425246043        5.2442483732        9.2574811663
  O         9.4420913740        4.5716656928        7.2799990423
  H         9.0920452651        4.3723590098        8.1902768768
  H         8.6439011716        4.7418648947        6.6510770877
  O        11.6938738638        8.0916586687        7.0130487781
  H        11.7452173841        9.0254374555        6.6353401046
  H        11.7080846833        7.1126105606        6.5151944774
  O        16.3252218896        5.8829180990        5.8321905850
  H        17.2583977852        5.6367930224        5.4358047140
  H        16.4444119050        6.9369979140        5.7669312293
  O        12.9300379536       -0.8295724758        8.0432649586
  H        12.4777057999       -0.8435241225        8.9312077888
  H        13.8665728296       -0.8409927455        8.2464158885
  O        19.5190937944        2.6715364382        9.0695609012
  H        19.4303719817        1.7032587323        9.2675634688
  H        20.3831571853        2.7903156168        9.4533752466
  O        20.2683390509        8.1065930755        5.5578300572
  H        20.4505284763        8.0826180506        4.5813067309
  H        20.1465211063        9.0559117091        5.7886310609
  O        14.6194128600        7.0305653489        2.8276174753
  H        15.2476997693        7.0396963068        2.1022098891
  H        14.4349962144        8.0352730966        2.8979755601
  O        11.0232366341        1.6181115082        8.7123433043
  H        10.2190349123        1.5974424546        9.3300826517
  H        10.5744044724        1.5900970280        7.8385834956
  O        14.2142632201        2.7006068264       11.1140861191
  H        13.9583521801        1.7330459773       11.4651790817
  H        15.1478301099        2.6935697068       11.4434199863
  O        16.0466222477        3.6301895663        9.0771800824
  H        16.9967203562        3.7309740942        9.2466491571
  H        15.7652950328        4.5225155181        9.3478288841
  O        14.3241733086        5.8553177774       11.0591748232
  H        14.0130094022        4.8932456270       11.0331420320
  H        15.2698670562        5.7785113086       11.4367268162
  O        21.4916113324        4.5049333979        9.8545693228
  H        21.2741839254        4.6102216967        8.8588125072
  H        22.4774904939        4.5372873249        9.8422323507
     166
 i =      292, time =       87.600, E =     -1044.3975147195
  C        27.9396967496        5.7425998817        6.2372103443
  O        27.7807980901        6.9794697779        6.4504596130
  O        28.9329110078        4.8329604710        5.9887718852
  C        26.5821771049        4.8059349682        6.3699442395
  H        26.4609416219        3.8575248788        5.7652372734
  H        26.4755132012        4.6435651333        7.4568255911
  C        25.4570729963        5.9078436804        6.0718077512
  H        24.5872431402        5.8048182916        6.6112747101
  H        25.8633003939        6.9542413678        6.2028310175
  C        25.2334055209        5.8231895369        4.5585218321
  H        26.2755443262        5.6865563631        4.2309625434
  C        25.1387931316        6.8493306177        3.0414386481
  O        25.1658672640        8.0977904361        2.9830807877
  O        25.2813756041        5.8436231034        2.2375655837
  C        24.4669717023        4.5463419266        4.0470822141
  H        24.6570390732        4.5855148754        2.9923644328
  H        24.8988928670        3.6317505652        4.4278427133
  C        22.9734721882        4.6363670203        4.3129451470
  H        22.6385617471        5.7031306246        4.1406543638
  C        23.0507581234        4.3715659014        5.8429572853
  O        22.0782777292        4.6348884354        6.6154072636
  O        24.0644165377        3.7472795783        6.3405022575
  C        21.8757458183        3.8714135635        3.3106199451
  H        22.4162107151        3.9946805393        2.3023045437
  H        21.8035882666        2.7770985611        3.6165218925
  C        20.6414173076        4.7549554657        3.2440505307
  H        20.3518646518        5.0548405921        4.2420038670
  C        20.9058506656        5.9398141672        2.3226192427
  O        21.6898134830        5.8304811338        1.3202502224
  O        20.2519841747        7.0473404245        2.6337903533
  C        19.0564442716        4.4950894385        2.6146354206
  H        19.0428618282        4.2525548474        1.5281476056
  H        18.6420255248        5.5358864606        2.6011096559
  C        18.2841882284        3.5023071194        3.3912739613
  H        18.8102551370        2.6014144989        3.2217926804
  C        18.3300884707        3.6034590195        4.8399096840
  O        18.2743101684        4.7714559481        5.2156190676
  O        18.7327776034        2.6980663871        5.6090802277
  C        16.7647107638        3.2844609061        3.1184365759
  H        16.7675404947        2.7111319271        2.2127899987
  H        16.3642944524        2.6166702856        3.8488154467
  C        16.1061372058        4.6534294016        2.9452396242
  H        16.6598530371        5.5561393975        3.2132317129
  C        15.9872501227        4.6791789714        1.3743296350
  O        16.3859310230        5.7967975554        0.7754302773
  O        15.6718003575        3.5652672083        0.9224587449
  C        14.8612845421        4.6411225878        3.9157192493
  H        15.2213458480        4.4906800663        4.9749593514
  H        14.6990647435        5.7493192100        4.0492152767
  C        14.5248186521        1.6579867562        3.3779500677
  O        14.7015647561        1.6241434713        2.1729250447
  O        14.4720089597        1.6171541608        4.5939616141
  C        13.7608982529        3.8495739444        3.3627367899
  H        13.6564833632        4.2261414175        2.2899401827
  C        12.3568048075        3.4482419633        3.8103011466
  H        12.0268142034        2.6721122797        3.1462764534
  H        12.2118010291        2.8165037741        4.7334032718
  C        11.5123033851        4.6195609094        3.4476972140
  H        11.6651308188        4.7357457112        2.3731991311
  C        12.0381820613        5.8651059327        3.9924952690
  O        12.7955451314        5.8029827634        5.1860922595
  O        11.7926863151        7.0236649685        3.5632340090
  C         9.9522586300        4.6298135302        3.4536710505
  H         9.5696290869        4.5303771624        4.5019007140
  H         9.6273782696        5.6671740140        3.1315462913
  C         9.2842296881        3.6321958793        2.4842928380
  H         9.6877354645        2.6827803957        2.8837930548
  C         9.9574919397        3.6821081465        0.9867421939
  O         9.5411867344        2.6896817623        0.1982526259
  O        10.8932260612        4.5717576458        0.7310377578
  C         7.7449641637        3.6072698546        2.5636411047
  H         7.5177594141        4.5477843831        2.0914309330
  H         7.3187730336        2.7814851012        2.0032693659
  C         7.1557562115        3.8564864337        3.9841909947
  H         7.6712663906        3.1936979809        4.6633691860
  C         7.2451554785        5.3401847334        4.2060965228
  O         6.9555044208        5.8418949871        3.1288828714
  O         7.6074088148        5.8314062245        5.3062303112
  C         5.6619951946        3.5146578765        4.0581805044
  H         5.2215209533        3.9967841823        3.2062856385
  H         5.2915766948        4.0805798591        4.9585077559
  C         5.2689769118        1.8961964679        4.3186591897
  H         6.0379334026        1.5502520546        3.6369096639
  C         5.5312007152        1.6492435820        5.8223799863
  O         5.7078225072        2.6372490798        6.6836804383
  O         5.5923151407        0.3995312718        6.0429912367
  C         3.7767199333        1.5898107164        3.7246055923
  H         3.9731984438        1.6015368026        2.5711096904
  H         3.6396838358        0.4465635070        3.8467722051
  C         2.6735854049        2.6640403546        3.9924316954
  H         3.1117712847        3.6086189675        3.7521677724
  C         1.4538958528        2.7475834513        2.8916643691
  O         1.7790194705        3.1847880027        1.7470768212
  O         0.2961772352        2.6409366614        3.3440366694
  C         2.2849147412        2.6324221870        5.4448039954
  H         2.3177811599        1.5592950633        5.8266196925
  H         2.8779861355        3.0790856121        6.2212166845
  H         1.1998317502        2.7726793128        5.5054773463
 Cu        19.9363004462        3.9754235956        6.9413713318
 Pb        13.3888894896        4.1756144797        6.4503686203
  O        20.7694056876        7.0233142368       10.3943088200
  H        21.0966031530        6.0547565649       10.3707427350
  H        20.7936532364        7.0739991222       11.3785180603
  O        18.2263308367        4.8199590311       10.0035130259
  H        18.8908240357        4.4533854247       10.6372248395
  H        18.0380539707        5.6603135668       10.4499915973
  O        15.1048570496        1.5427121117        7.7051153821
  H        15.0643623003        1.6347135521        8.6703127044
  H        14.8821106091        0.5258899195        7.6364799015
  O        12.3119831654        5.8220201253        8.4676052324
  H        12.2117514581        5.8344282318        9.4275075780
  H        12.2065736198        6.9103261243        8.3056673596
  O        19.1104739116        5.8788461791        7.1696517049
  H        18.1650728912        5.8338329749        7.3892867778
  H        19.1859623662        6.8617170670        6.8306754127
  O        21.2606870217        2.6407691242        6.2968921821
  H        22.2400810226        2.7568729262        6.5244410152
  H        21.1188757553        1.7045424024        6.4774194125
  O        17.5293742314        0.3968898371        4.5644915628
  H        17.5703245216       -0.7203099288        4.3744671158
  H        18.3863193380        0.3939855307        5.0208431265
  O        14.8250598759        5.8889916419        7.5347571167
  H        15.7044453498        5.7501092527        7.1158867477
  H        14.7872593522        6.9190133434        7.5025871140
  O        10.7673045769        1.5713639193        5.7506026625
  H        10.7449187305        0.4737891771        5.9170882362
  H        10.6304448379        1.6355623949        4.8012246477
  O        24.2609983600        4.6383521845        9.1684787527
  H        24.2115692433        4.5438690005        8.1298561625
  H        25.0474689756        5.2390954036        9.2620623688
  O         9.4437584894        4.5708409943        7.2822647992
  H         9.0906066038        4.3766982275        8.1941389235
  H         8.6432372751        4.7409131891        6.6500078550
  O        11.6945530158        8.0940541723        7.0152055912
  H        11.7338089175        9.0291135380        6.6371508949
  H        11.7030413752        7.1179660375        6.5255819749
  O        16.3227969671        5.8831760116        5.8320787128
  H        17.2628612676        5.6271729447        5.4278880019
  H        16.4511853089        6.9411380439        5.7612767640
  O        12.9319535938       -0.8298782779        8.0458891541
  H        12.4896047665       -0.8483574050        8.9346826927
  H        13.8743420605       -0.8395817138        8.2422484956
  O        19.5190432795        2.6725684206        9.0690853536
  H        19.4334333246        1.7035863355        9.2640251804
  H        20.3872061274        2.7929923932        9.4542444060
  O        20.2681100483        8.1060993992        5.5585010447
  H        20.4479998189        8.0810498648        4.5830448014
  H        20.1420191267        9.0462712439        5.7864230622
  O        14.6218887221        7.0302058367        2.8233937776
  H        15.2585111924        7.0425058368        2.0999590617
  H        14.4294675596        8.0239083392        2.9036442017
  O        11.0195204633        1.6170888121        8.7089522924
  H        10.2160560206        1.5984306226        9.3217874682
  H        10.5676060154        1.5998233717        7.8381033500
  O        14.2130107872        2.7033860687       11.1170324487
  H        13.9548048955        1.7405262037       11.4625165840
  H        15.1389457756        2.6985159556       11.4516489030
  O        16.0436338939        3.6300276003        9.0764930954
  H        17.0054463043        3.7352517321        9.2435955195
  H        15.7618776336        4.5203195093        9.3479571438
  O        14.3264414391        5.8584106589       11.0623240919
  H        14.0066303685        4.8933531591       11.0351386270
  H        15.2711292257        5.7786716470       11.4419651296
  O        21.4913578302        4.5113358173        9.8540141168
  H        21.2703227240        4.6112213976        8.8646289063
  H        22.4760696267        4.5464151985        9.8479464733
     166
 i =      293, time =       87.900, E =     -1044.3977928222
  C        27.9390739006        5.7416926349        6.2362259307
  O        27.7838514038        6.9785188619        6.4453415127
  O        28.9325888577        4.8319741960        5.9916393396
  C        26.5837349356        4.8063324611        6.3691505796
  H        26.4640285040        3.8551929962        5.7575726362
  H        26.4879130538        4.6442137953        7.4607459357
  C        25.4556761534        5.9087891808        6.0735011929
  H        24.5932302591        5.8024692573        6.6145964331
  H        25.8596896610        6.9522696421        6.2025290673
  C        25.2318678998        5.8243649799        4.5591567962
  H        26.2785797109        5.6859978013        4.2280711477
  C        25.1387525625        6.8503671293        3.0418215158
  O        25.1697204555        8.0976135356        2.9814959370
  O        25.2815621897        5.8413680983        2.2346246895
  C        24.4684357303        4.5471892185        4.0467024415
  H        24.6530485169        4.5909077760        2.9993949791
  H        24.8988300878        3.6362730112        4.4340799152
  C        22.9738836302        4.6391834891        4.3171003886
  H        22.6429535263        5.7000821642        4.1425980635
  C        23.0528087593        4.3722423082        5.8430322982
  O        22.0778062142        4.6349938815        6.6140291709
  O        24.0644701640        3.7483284224        6.3410588592
  C        21.8753817557        3.8722675122        3.3102552111
  H        22.4137452889        3.9954321640        2.2982165009
  H        21.8075826451        2.7748386311        3.6120248140
  C        20.6378952308        4.7550313867        3.2441005517
  H        20.3493313448        5.0618947594        4.2411638582
  C        20.9089266961        5.9383256977        2.3219043044
  O        21.6902142411        5.8313496486        1.3228448880
  O        20.2510542206        7.0457149935        2.6343967866
  C        19.0570863708        4.4946496059        2.6140594366
  H        19.0403374317        4.2454533079        1.5203001459
  H        18.6378768324        5.5363423645        2.6018904049
  C        18.2837934054        3.5020839088        3.3908508787
  H        18.8066862694        2.6021406172        3.2152893797
  C        18.3302699941        3.6024677173        4.8397451172
  O        18.2740951998        4.7708876559        5.2149965229
  O        18.7338612997        2.6969056813        5.6079353540
  C        16.7659967759        3.2896828949        3.1191886549
  H        16.7768996697        2.7137358004        2.2115281754
  H        16.3718851417        2.6100044827        3.8459858486
  C        16.1105538941        4.6527865041        2.9438040466
  H        16.6583266372        5.5634589012        3.2126990377
  C        15.9896207682        4.6800201287        1.3748709851
  O        16.3842191160        5.7955012324        0.7721053033
  O        15.6747007141        3.5647441339        0.9224983857
  C        14.8625220760        4.6379572519        3.9095912838
  H        15.2150675316        4.4834209352        4.9731764961
  H        14.7027882226        5.7458496790        4.0464566707
  C        14.5262297708        1.6581252282        3.3758571416
  O        14.7024504118        1.6228988020        2.1719223972
  O        14.4723731154        1.6157300333        4.5893384406
  C        13.7594934307        3.8504487780        3.3623315462
  H        13.6475919328        4.2299460842        2.2815774720
  C        12.3563072449        3.4468730957        3.8082004101
  H        12.0329364592        2.6721249327        3.1397727042
  H        12.2176942829        2.8155956392        4.7369098385
  C        11.5112846981        4.6206892214        3.4483199600
  H        11.6625368213        4.7283685645        2.3722793568
  C        12.0377867156        5.8620591094        3.9929248983
  O        12.7971678768        5.8004467960        5.1861118374
  O        11.7952123822        7.0235721404        3.5646231592
  C         9.9509035246        4.6278392865        3.4528252609
  H         9.5663704718        4.5281093421        4.4979268020
  H         9.6272957653        5.6705692729        3.1242222563
  C         9.2833400102        3.6301914528        2.4807704808
  H         9.6826667952        2.6782395808        2.8753602960
  C         9.9577675044        3.6837238958        0.9851677722
  O         9.5411091213        2.6907834761        0.1961520373
  O        10.8944304788        4.5717416732        0.7305898070
  C         7.7452502731        3.6074657036        2.5622409110
  H         7.5171674889        4.5419569520        2.1006772582
  H         7.3115483866        2.7789610057        2.0009991753
  C         7.1536135221        3.8530625420        3.9832524296
  H         7.6648617680        3.1939585510        4.6504228515
  C         7.2436664589        5.3384894995        4.2061006325
  O         6.9540235150        5.8402596596        3.1281301132
  O         7.6064941297        5.8306678923        5.3061389430
  C         5.6596914582        3.5132037126        4.0574062938
  H         5.2207143301        3.9911502784        3.2006297900
  H         5.2889817208        4.0724344335        4.9598410226
  C         5.2696993340        1.8920725378        4.3175476381
  H         6.0382333769        1.5494845365        3.6382095740
  C         5.5312663571        1.6515080872        5.8219551521
  O         5.7070550063        2.6396640549        6.6829192913
  O         5.5964736331        0.3993515256        6.0443073953
  C         3.7789970224        1.5891444119        3.7238084403
  H         3.9736406633        1.6043470814        2.5654247644
  H         3.6458506924        0.4424748916        3.8454205027
  C         2.6738965196        2.6641467691        3.9904826595
  H         3.1099798003        3.6054468674        3.7536960931
  C         1.4532983893        2.7459259870        2.8868940611
  O         1.7790414477        3.1822045823        1.7444873865
  O         0.2963908838        2.6374535419        3.3452664381
  C         2.2858054467        2.6321477886        5.4460486200
  H         2.3155662276        1.5607552951        5.8161836564
  H         2.8827720926        3.0837605128        6.2264278626
  H         1.1960618572        2.7694184149        5.5023854057
 Cu        19.9362444474        3.9747588039        6.9402838308
 Pb        13.3894332789        4.1774519160        6.4511766397
  O        20.7668782421        7.0246631627       10.3927317267
  H        21.1068084102        6.0512627606       10.3618930118
  H        20.7894695940        7.0720950537       11.3848620845
  O        18.2235974094        4.8161603471       10.0124461266
  H        18.8816272467        4.4544308506       10.6473451818
  H        18.0318087975        5.6589279656       10.4495420378
  O        15.1059731666        1.5446896059        7.7053708503
  H        15.0640013952        1.6430554541        8.6711000696
  H        14.8890102330        0.5331378637        7.6497292323
  O        12.3112737819        5.8221968674        8.4681586243
  H        12.2204686549        5.8373284573        9.4298034113
  H        12.2157769408        6.9131914589        8.3136267889
  O        19.1089117746        5.8790384419        7.1730244760
  H        18.1596650657        5.8330523592        7.3762905838
  H        19.1775313522        6.8683536491        6.8415286447
  O        21.2627178180        2.6413783067        6.2947054334
  H        22.2405294199        2.7629643113        6.5264050867
  H        21.1207218436        1.6987017657        6.4718030961
  O        17.5264445702        0.3957157518        4.5629053220
  H        17.5725055116       -0.7187076498        4.3757133568
  H        18.3842875706        0.3922645403        5.0128106079
  O        14.8242575458        5.8889161553        7.5379219457
  H        15.7067501894        5.7444798526        7.1134007463
  H        14.7863598928        6.9193663146        7.4970760735
  O        10.7659707465        1.5713052616        5.7544651827
  H        10.7432027297        0.4772079428        5.9168558241
  H        10.6355167878        1.6352538874        4.7997607665
  O        24.2611216765        4.6417921653        9.1671125920
  H        24.2141949734        4.5473720298        8.1310300032
  H        25.0521500568        5.2349406244        9.2683905036
  O         9.4448208920        4.5699772458        7.2845269480
  H         9.0925123144        4.3810078407        8.1989451598
  H         8.6431257609        4.7398306242        6.6493692794
  O        11.6949654648        8.0963739416        7.0174201043
  H        11.7209028189        9.0305345266        6.6391145894
  H        11.6961838218        7.1244033552        6.5371155007
  O        16.3203718421        5.8837987844        5.8315628885
  H        17.2654592794        5.6186573508        5.4204302478
  H        16.4579820737        6.9446005046        5.7556967264
  O        12.9334012657       -0.8307146647        8.0489996896
  H        12.5001876150       -0.8534487421        8.9352371707
  H        13.8814393719       -0.8396527871        8.2390533840
  O        19.5196058308        2.6731597354        9.0688694793
  H        19.4355719447        1.7012995847        9.2621917844
  H        20.3917358577        2.7931368640        9.4563931944
  O        20.2676445992        8.1054530206        5.5587705275
  H        20.4470756250        8.0826211117        4.5861099810
  H        20.1367427270        9.0395383998        5.7824830526
  O        14.6239475120        7.0300055252        2.8193900583
  H        15.2698871716        7.0447330078        2.0949134775
  H        14.4254223590        8.0146774319        2.9090653947
  O        11.0156518741        1.6161530813        8.7055671800
  H        10.2137765090        1.6013037785        9.3125279160
  H        10.5639324388        1.6086507366        7.8387073314
  O        14.2113322235        2.7057819772       11.1197152319
  H        13.9509117064        1.7527590391       11.4608786784
  H        15.1334029544        2.7021152755       11.4620404829
  O        16.0407060831        3.6298500265        9.0761956072
  H        17.0141228134        3.7387808368        9.2410929564
  H        15.7547127894        4.5171356119        9.3506064441
  O        14.3293616580        5.8615236770       11.0651587996
  H        14.0009486339        4.8937566717       11.0392572652
  H        15.2694703180        5.7776013772       11.4484921406
  O        21.4912226830        4.5177375248        9.8536182720
  H        21.2665896505        4.6123300154        8.8703751274
  H        22.4768482629        4.5564052471        9.8514387517
     166
 i =      294, time =       88.200, E =     -1044.3975980566
  C        27.9379843600        5.7404183297        6.2359839728
  O        27.7869840338        6.9779637811        6.4402911888
  O        28.9320807982        4.8306534372        5.9942767686
  C        26.5856766005        4.8077056913        6.3688106497
  H        26.4672519055        3.8525783182        5.7496531552
  H        26.5009814291        4.6447200481        7.4648847047
  C        25.4541572599        5.9090595724        6.0752896891
  H        24.5978487729        5.8004030287        6.6176096435
  H        25.8565311423        6.9509763204        6.2053453352
  C        25.2301556482        5.8255939697        4.5595704180
  H        26.2783390074        5.6824155436        4.2251437343
  C        25.1384687481        6.8508470191        3.0421297959
  O        25.1742637191        8.0978482319        2.9798260344
  O        25.2814388453        5.8389242376        2.2315763629
  C        24.4692814791        4.5483225997        4.0468266474
  H        24.6491996791        4.5941012067        3.0052297870
  H        24.8986306746        3.6425073260        4.4412037033
  C        22.9740346328        4.6423289061        4.3217887397
  H        22.6486272003        5.6959796721        4.1449679907
  C        23.0553812075        4.3724952977        5.8428293425
  O        22.0778301036        4.6350316582        6.6126680267
  O        24.0645817792        3.7494792595        6.3418406938
  C        21.8745578779        3.8729436221        3.3095198550
  H        22.4102485045        3.9970457874        2.2948240766
  H        21.8120669657        2.7739013078        3.6054671716
  C        20.6342425006        4.7549498834        3.2433397641
  H        20.3474683591        5.0679003265        4.2407062741
  C        20.9125043054        5.9368742362        2.3217242913
  O        21.6905131932        5.8322120672        1.3251931206
  O        20.2505720609        7.0447992218        2.6347675581
  C        19.0578902292        4.4940246510        2.6135468062
  H        19.0367397474        4.2407698390        1.5125027135
  H        18.6348547725        5.5359139820        2.6014643891
  C        18.2829373603        3.5020040960        3.3900440553
  H        18.8022370937        2.6021633398        3.2091624259
  C        18.3305160435        3.6017204914        4.8394994226
  O        18.2741670906        4.7696244052        5.2146923662
  O        18.7357363857        2.6958644863        5.6064776861
  C        16.7675937701        3.2954262655        3.1190495079
  H        16.7854027746        2.7116456906        2.2103715972
  H        16.3788557047        2.6057720751        3.8435710010
  C        16.1139475917        4.6516265514        2.9432330565
  H        16.6579394571        5.5712168574        3.2153684977
  C        15.9916189803        4.6805343800        1.3757254092
  O        16.3823671726        5.7935278400        0.7689584087
  O        15.6777109125        3.5641397483        0.9222230153
  C        14.8635036894        4.6355171469        3.9032662022
  H        15.2093714931        4.4752351608        4.9733925895
  H        14.7056789046        5.7405509603        4.0430054985
  C        14.5277026347        1.6586115359        3.3738019663
  O        14.7034089863        1.6214538314        2.1710215073
  O        14.4726550068        1.6147403145        4.5851461211
  C        13.7577527065        3.8516604597        3.3620049416
  H        13.6424155093        4.2349822938        2.2730089872
  C        12.3553104729        3.4453798214        3.8065513251
  H        12.0408770767        2.6691950610        3.1352382544
  H        12.2209825767        2.8140242914        4.7427938839
  C        11.5097934776        4.6220849477        3.4495300540
  H        11.6583900235        4.7203554699        2.3693521685
  C        12.0377924195        5.8591011349        3.9939002793
  O        12.7988782646        5.7978243491        5.1864362095
  O        11.7978341350        7.0229476887        3.5662809982
  C         9.9492657655        4.6266150081        3.4516858311
  H         9.5635865035        4.5257046686        4.4939031406
  H         9.6265507021        5.6752765129        3.1141608505
  C         9.2823298805        3.6282748895        2.4765700513
  H         9.6769880575        2.6745318714        2.8679818750
  C         9.9579734837        3.6844055268        0.9835953021
  O         9.5409368498        2.6916128012        0.1948992667
  O        10.8954222503        4.5716639718        0.7301115410
  C         7.7456032106        3.6082037400        2.5597815015
  H         7.5146390248        4.5346002818        2.1073921601
  H         7.3060767726        2.7750806323        2.0002108175
  C         7.1513382618        3.8490173675        3.9824293161
  H         7.6573554949        3.1925889852        4.6404897111
  C         7.2429284857        5.3368740824        4.2066102888
  O         6.9529480307        5.8389283585        3.1272143248
  O         7.6061590909        5.8297047298        5.3052946860
  C         5.6574434053        3.5114023420        4.0571691583
  H         5.2202228188        3.9842544455        3.1942617196
  H         5.2843276974        4.0661965335        4.9584724581
  C         5.2707916567        1.8880775386        4.3165620522
  H         6.0386002700        1.5487015306        3.6384096677
  C         5.5312026650        1.6532005407        5.8219441286
  O         5.7067508388        2.6419903801        6.6817386957
  O         5.6002091778        0.3992446876        6.0457541906
  C         3.7805802561        1.5888030179        3.7228440121
  H         3.9717496654        1.6075737835        2.5614105585
  H         3.6492497951        0.4381232107        3.8459858037
  C         2.6750573000        2.6643210362        3.9882118148
  H         3.1085978192        3.6018557128        3.7545868409
  C         1.4521637342        2.7448648440        2.8822265675
  O         1.7791674927        3.1795489466        1.7424545879
  O         0.2964309786        2.6345174748        3.3468867492
  C         2.2869841912        2.6319123432        5.4475560379
  H         2.3124916297        1.5630581826        5.8079639509
  H         2.8841809483        3.0896802450        6.2309872261
  H         1.1929092687        2.7656500855        5.4982472964
 Cu        19.9359859818        3.9742536743        6.9393859638
 Pb        13.3898895006        4.1793035373        6.4524015644
  O        20.7647291265        7.0257551562       10.3912400430
  H        21.1155470232        6.0463615548       10.3522527537
  H        20.7832906976        7.0686577366       11.3889815786
  O        18.2211202746        4.8125325122       10.0215425247
  H        18.8731370041        4.4580964979       10.6554121676
  H        18.0261972088        5.6578037533       10.4476554676
  O        15.1073146047        1.5469278770        7.7053272017
  H        15.0630476701        1.6511873438        8.6713253371
  H        14.8972404316        0.5381956609        7.6631161138
  O        12.3104428408        5.8225844197        8.4689442890
  H        12.2282517573        5.8383442382        9.4329438416
  H        12.2281516207        6.9175645455        8.3211647594
  O        19.1077049492        5.8796014151        7.1757227321
  H        18.1536688037        5.8306769941        7.3665627086
  H        19.1691895038        6.8751789047        6.8501590179
  O        21.2643857202        2.6424319550        6.2921228053
  H        22.2388564445        2.7666714966        6.5261570818
  H        21.1194045713        1.6899174468        6.4672409963
  O        17.5239359975        0.3947551963        4.5610131728
  H        17.5763167785       -0.7179326773        4.3744218959
  H        18.3816289436        0.3913813699        5.0061092854
  O        14.8236659478        5.8893815210        7.5412637625
  H        15.7086552401        5.7388027814        7.1087858329
  H        14.7849614019        6.9186873613        7.4929256058
  O        10.7646115626        1.5716493407        5.7587366839
  H        10.7434369822        0.4783709654        5.9167210717
  H        10.6401385869        1.6366261513        4.7984180591
  O        24.2615996725        4.6446378937        9.1656429035
  H        24.2171069445        4.5522352950        8.1319716744
  H        25.0576703822        5.2298745566        9.2761721402
  O         9.4462391591        4.5697913038        7.2865791937
  H         9.0964570900        4.3869249540        8.2022210175
  H         8.6448832157        4.7399223950        6.6509035593
  O        11.6952046920        8.0985064422        7.0186790927
  H        11.7101907295        9.0289578638        6.6394088491
  H        11.6918986963        7.1290655600        6.5472530962
  O        16.3189104796        5.8845937355        5.8316973880
  H        17.2668509136        5.6115731125        5.4113465052
  H        16.4642415764        6.9484858525        5.7506452964
  O        12.9349616689       -0.8315584181        8.0524562372
  H        12.5121376660       -0.8558781841        8.9370042183
  H        13.8895406833       -0.8405687857        8.2363562967
  O        19.5200163886        2.6738133498        9.0686445497
  H        19.4382277810        1.6979435616        9.2598167142
  H        20.3963545193        2.7941747135        9.4600253602
  O        20.2671823001        8.1047838317        5.5592673154
  H        20.4465927492        8.0858998918        4.5892877986
  H        20.1357887222        9.0339343784        5.7793285347
  O        14.6251265857        7.0299394749        2.8158459183
  H        15.2821056685        7.0448608598        2.0875632089
  H        14.4203135080        8.0073169893        2.9145541936
  O        11.0111274451        1.6153583693        8.7021034727
  H        10.2116791271        1.6049420757        9.3003072385
  H        10.5595920437        1.6155950123        7.8393271690
  O        14.2092597430        2.7083982868       11.1224767019
  H        13.9467661093        1.7651183311       11.4595884007
  H        15.1244772939        2.7065067573       11.4727574118
  O        16.0379081760        3.6292928497        9.0760369023
  H        17.0224521484        3.7451436519        9.2377095971
  H        15.7477839171        4.5135235994        9.3532345750
  O        14.3321637610        5.8644534899       11.0681028566
  H        13.9954621047        4.8950880427       11.0444774417
  H        15.2686233405        5.7775258716       11.4520721994
  O        21.4916228649        4.5240739242        9.8535954230
  H        21.2636844632        4.6142644071        8.8750093523
  H        22.4784395368        4.5662364035        9.8545690533
     166
 i =      295, time =       88.500, E =     -1044.3987219708
  C        27.9370513625        5.7383187131        6.2356826677
  O        27.7906044435        6.9774296720        6.4353573998
  O        28.9310111145        4.8294572448        5.9971989969
  C        26.5873953527        4.8088313150        6.3689522011
  H        26.4743696338        3.8521366979        5.7455207683
  H        26.5138982487        4.6436793001        7.4683856082
  C        25.4532497078        5.9086767353        6.0774268371
  H        24.6000005833        5.7976475156        6.6198099602
  H        25.8515742231        6.9503157233        6.2087948444
  C        25.2282245508        5.8265056877        4.5603781698
  H        26.2758570392        5.6788896511        4.2215021773
  C        25.1383191008        6.8517158858        3.0424472189
  O        25.1788911151        8.0982853088        2.9779587002
  O        25.2814047698        5.8364219942        2.2284112780
  C        24.4697539267        4.5496072945        4.0471233417
  H        24.6472342085        4.5951977777        3.0085771875
  H        24.8997644302        3.6484763433        4.4499645866
  C        22.9745105884        4.6450548299        4.3258799317
  H        22.6543532198        5.6910873091        4.1484309819
  C        23.0578096562        4.3726135403        5.8423945452
  O        22.0775208562        4.6352086281        6.6121141674
  O        24.0653343015        3.7506772610        6.3426155061
  C        21.8735156094        3.8733972081        3.3089788402
  H        22.4069589554        3.9979163084        2.2930111231
  H        21.8188787722        2.7702683133        3.5995634947
  C        20.6303547465        4.7553573876        3.2425400367
  H        20.3478408388        5.0737423977        4.2423368293
  C        20.9164325175        5.9347631434        2.3215836334
  O        21.6909940539        5.8337360262        1.3275020141
  O        20.2505093864        7.0432052067        2.6348294329
  C        19.0591098061        4.4934453689        2.6125376111
  H        19.0333647689        4.2363015748        1.5056830971
  H        18.6298550948        5.5346678949        2.5995808683
  C        18.2823624730        3.5012174561        3.3891146799
  H        18.7985940985        2.5983253997        3.2056123969
  C        18.3310465243        3.6010787790        4.8394547165
  O        18.2742744330        4.7688682649        5.2146595693
  O        18.7372855274        2.6942256584        5.6049195633
  C        16.7692154176        3.3011486572        3.1194637744
  H        16.7926376243        2.7090080961        2.2072822337
  H        16.3837183943        2.6024999683        3.8443855065
  C        16.1165784234        4.6509023529        2.9434544152
  H        16.6585166586        5.5793255973        3.2176299290
  C        15.9937970942        4.6815530777        1.3755940604
  O        16.3806879990        5.7916197025        0.7652885410
  O        15.6812198072        3.5638715688        0.9220474956
  C        14.8643725345        4.6335686203        3.8969674285
  H        15.2044160201        4.4650271546        4.9744287836
  H        14.7080396332        5.7324509609        4.0396683584
  C        14.5298572507        1.6590004242        3.3710111218
  O        14.7040913135        1.6197135893        2.1698462040
  O        14.4729686821        1.6134092652        4.5813215808
  C        13.7563177091        3.8530474836        3.3613895147
  H        13.6371594774        4.2380463940        2.2660049625
  C        12.3539470419        3.4438406342        3.8052234405
  H        12.0486809639        2.6667697610        3.1286041806
  H        12.2242384147        2.8141916755        4.7440364751
  C        11.5085435756        4.6234784039        3.4510433495
  H        11.6578146199        4.7108439938        2.3640028985
  C        12.0381419811        5.8562340577        3.9958684064
  O        12.8004105418        5.7955322696        5.1862859303
  O        11.8001600062        7.0224905759        3.5678473784
  C         9.9475704554        4.6251303454        3.4502519801
  H         9.5604053971        4.5240747864        4.4882484884
  H         9.6275025753        5.6810225254        3.1026868788
  C         9.2813825230        3.6264763778        2.4731593883
  H         9.6725965195        2.6697330358        2.8600149689
  C         9.9592639706        3.6853668272        0.9820588544
  O         9.5411751555        2.6927461772        0.1933795439
  O        10.8956992593        4.5721444728        0.7296512758
  C         7.7463827215        3.6090449466        2.5572759007
  H         7.5125153535        4.5273923745        2.1133462579
  H         7.2998121129        2.7736947467        1.9978442185
  C         7.1490379783        3.8452153978        3.9813812810
  H         7.6513492833        3.1894692424        4.6328209593
  C         7.2427104119        5.3361024317        4.2077573063
  O         6.9518978849        5.8371355558        3.1265128934
  O         7.6061302700        5.8290957927        5.3047848321
  C         5.6552899047        3.5101475271        4.0571102594
  H         5.2201188382        3.9768981108        3.1878398827
  H         5.2784076484        4.0568262289        4.9557647757
  C         5.2716546336        1.8846803484        4.3152233845
  H         6.0372263636        1.5451892492        3.6400610782
  C         5.5319072073        1.6547137322        5.8219427567
  O         5.7065992435        2.6443209184        6.6810349320
  O         5.6039694009        0.3993067996        6.0470766488
  C         3.7819482087        1.5886868069        3.7211516742
  H         3.9695760056        1.6084953648        2.5576264564
  H         3.6538734877        0.4322269115        3.8447240853
  C         2.6765452670        2.6648415727        3.9866065601
  H         3.1079616237        3.5989319781        3.7542705108
  C         1.4506954931        2.7434642490        2.8768915181
  O         1.7792616436        3.1764774210        1.7399409632
  O         0.2967395351        2.6315875731        3.3485636023
  C         2.2883384736        2.6317744624        5.4487756674
  H         2.3106757822        1.5639354386        5.7980687829
  H         2.8870758522        3.0987668223        6.2384935773
  H         1.1907311871        2.7615818294        5.4979372777
 Cu        19.9356681927        3.9736542888        6.9385878972
 Pb        13.3903089983        4.1812476116        6.4534721969
  O        20.7628799323        7.0265418770       10.3902228878
  H        21.1243396925        6.0419928060       10.3401756699
  H        20.7785655647        7.0649740249       11.3936807062
  O        18.2190521750        4.8084697742       10.0310946368
  H        18.8647395565        4.4609418395       10.6629113882
  H        18.0190822052        5.6589697462       10.4449352209
  O        15.1081272967        1.5495036985        7.7051278646
  H        15.0611812172        1.6579828081        8.6720771919
  H        14.9049458450        0.5379364721        7.6768954763
  O        12.3092183912        5.8233409590        8.4686398737
  H        12.2352816804        5.8381576011        9.4356886369
  H        12.2409675953        6.9216736262        8.3272195084
  O        19.1062726255        5.8799156804        7.1784796007
  H        18.1501992685        5.8275191247        7.3549207913
  H        19.1608961511        6.8829595529        6.8599412251
  O        21.2670054070        2.6430774531        6.2896955663
  H        22.2383008832        2.7715459447        6.5257485575
  H        21.1171801996        1.6802592763        6.4604346651
  O        17.5210065254        0.3940189660        4.5581667290
  H        17.5793312121       -0.7177186469        4.3718570631
  H        18.3833166676        0.3934571680        4.9980748586
  O        14.8227032642        5.8900687525        7.5444658973
  H        15.7141081641        5.7308108612        7.1043162931
  H        14.7835195373        6.9214421382        7.4914614593
  O        10.7634057219        1.5720638505        5.7632980531
  H        10.7411767689        0.4800817920        5.9153931908
  H        10.6435143884        1.6363590858        4.7979071041
  O        24.2615466042        4.6472863035        9.1640478811
  H        24.2213057101        4.5558469258        8.1342116421
  H        25.0631855604        5.2227671084        9.2835366208
  O         9.4475640585        4.5696968389        7.2888999264
  H         9.0983912182        4.3968691816        8.2016995449
  H         8.6476751614        4.7402709416        6.6529992081
  O        11.6953124286        8.0998940222        7.0201787848
  H        11.7010875256        9.0282786638        6.6402156017
  H        11.6859686600        7.1330013756        6.5592770568
  O        16.3173374993        5.8852025505        5.8315555355
  H        17.2652998025        5.6043782331        5.4011351047
  H        16.4703956134        6.9527431405        5.7454841849
  O        12.9357116646       -0.8323531249        8.0555582200
  H        12.5253852762       -0.8591078175        8.9369979700
  H        13.8978485307       -0.8416533302        8.2351902197
  O        19.5206329946        2.6744261991        9.0679899394
  H        19.4432144723        1.6917338275        9.2570778673
  H        20.4014628627        2.7960389745        9.4643928771
  O        20.2665792355        8.1035672920        5.5598825761
  H        20.4448994268        8.0892615786        4.5932786948
  H        20.1330766055        9.0307665426        5.7745032233
  O        14.6270407951        7.0302170319        2.8125495964
  H        15.2939524604        7.0442745659        2.0775207351
  H        14.4162250981        8.0040672623        2.9181245269
  O        11.0063796663        1.6145562628        8.6994044952
  H        10.2092919261        1.6082621191        9.2899727562
  H        10.5541850521        1.6184065451        7.8411277213
  O        14.2071590423        2.7108105387       11.1248009044
  H        13.9446440182        1.7750555518       11.4596675158
  H        15.1158832551        2.7114209694       11.4824389335
  O        16.0340992750        3.6288426451        9.0760967438
  H        17.0307208001        3.7502262090        9.2342074497
  H        15.7412255477        4.5139750879        9.3551047990
  O        14.3350396708        5.8663948842       11.0710560826
  H        13.9902635176        4.8981543053       11.0471697823
  H        15.2665515557        5.7771943765       11.4558924801
  O        21.4923327183        4.5304180408        9.8528781835
  H        21.2607322338        4.6176507145        8.8791067184
  H        22.4794831459        4.5751496576        9.8594646774
     166
 i =      296, time =       88.800, E =     -1044.4007181327
  C        27.9359416017        5.7355131011        6.2356549321
  O        27.7941489696        6.9765569385        6.4309040220
  O        28.9299238595        4.8286497611        6.0002561659
  C        26.5893161775        4.8089728885        6.3690720930
  H        26.4828480013        3.8523208092        5.7464631328
  H        26.5244890730        4.6419678561        7.4727725861
  C        25.4527972398        5.9081532879        6.0790336023
  H        24.5995227923        5.7964091246        6.6207574331
  H        25.8489285570        6.9475356043        6.2101242797
  C        25.2266053671        5.8273900807        4.5607428574
  H        26.2719091497        5.6768396194        4.2189846739
  C        25.1379762444        6.8525012968        3.0425982767
  O        25.1831820506        8.0986684849        2.9753590158
  O        25.2811302439        5.8335760122        2.2250916351
  C        24.4703855568        4.5497125260        4.0471288741
  H        24.6434540619        4.5965845385        3.0104025916
  H        24.9037017601        3.6538811222        4.4566018616
  C        22.9753575144        4.6479961535        4.3298052197
  H        22.6596994245        5.6875699236        4.1496829070
  C        23.0599323947        4.3729429778        5.8418034134
  O        22.0773964166        4.6359020888        6.6117696009
  O        24.0660419290        3.7520388509        6.3431402400
  C        21.8726033880        3.8738208286        3.3080928208
  H        22.4017132752        3.9979230851        2.2934080564
  H        21.8244351305        2.7660931111        3.5936540886
  C        20.6259481987        4.7554565724        3.2416096551
  H        20.3487128279        5.0797048781        4.2422873091
  C        20.9201992381        5.9324666227        2.3207247906
  O        21.6912535934        5.8350123084        1.3294438021
  O        20.2508707713        7.0411039796        2.6347273377
  C        19.0608364291        4.4930523041        2.6122400994
  H        19.0288855429        4.2294385427        1.4989303694
  H        18.6261161785        5.5352543785        2.6000836026
  C        18.2826105244        3.4998222833        3.3879706600
  H        18.7930598049        2.5949577941        3.2007832154
  C        18.3318680276        3.6009576040        4.8391277386
  O        18.2747294370        4.7678452842        5.2153978982
  O        18.7381522053        2.6925423056        5.6031707598
  C        16.7709952996        3.3070454708        3.1196905590
  H        16.7986972501        2.7053304922        2.2040164170
  H        16.3866122500        2.5998089376        3.8471411618
  C        16.1186232604        4.6501399051        2.9425985656
  H        16.6578979121        5.5889089414        3.2213041876
  C        15.9963761080        4.6828487677        1.3758612694
  O        16.3789099204        5.7899491551        0.7618839289
  O        15.6848774052        3.5631128555        0.9217763420
  C        14.8650307698        4.6318838782        3.8911390851
  H        15.2000040878        4.4560601361        4.9767318165
  H        14.7090294171        5.7238972435        4.0374040320
  C        14.5305191526        1.6597712303        3.3677047889
  O        14.7048249197        1.6181810691        2.1689679221
  O        14.4733391981        1.6122696133        4.5779642645
  C        13.7551192941        3.8548867057        3.3600632590
  H        13.6304405424        4.2407367458        2.2599070537
  C        12.3526606826        3.4417851270        3.8040413699
  H        12.0558425802        2.6649652275        3.1200283152
  H        12.2269971997        2.8128789688        4.7453871353
  C        11.5069451995        4.6241312817        3.4526556697
  H        11.6612668461        4.7007693494        2.3583887292
  C        12.0382369615        5.8536251051        3.9985209703
  O        12.8016675679        5.7930561503        5.1859430159
  O        11.8020136274        7.0217074268        3.5696423910
  C         9.9453207544        4.6244732274        3.4484122307
  H         9.5576601862        4.5229436338        4.4817289110
  H         9.6277321355        5.6875851741        3.0906038265
  C         9.2801505612        3.6255767177        2.4703109215
  H         9.6694825055        2.6649473656        2.8511854437
  C         9.9606361831        3.6863859507        0.9801980901
  O         9.5417597852        2.6942958153        0.1924990219
  O        10.8961827985        4.5728210403        0.7294243410
  C         7.7466712561        3.6102217795        2.5555371220
  H         7.5123972436        4.5191889818        2.1166195360
  H         7.2943348722        2.7706105468        1.9969710960
  C         7.1472603844        3.8408859176        3.9807772355
  H         7.6486363394        3.1867274572        4.6262261439
  C         7.2438327129        5.3354577790        4.2077380602
  O         6.9507351148        5.8357127581        3.1257080088
  O         7.6059860445        5.8285420137        5.3045885757
  C         5.6525118569        3.5087754197        4.0570002207
  H         5.2200618731        3.9673009734        3.1821324655
  H         5.2742900957        4.0485530766        4.9523392907
  C         5.2719818868        1.8813867982        4.3132029599
  H         6.0366552972        1.5424925940        3.6407714781
  C         5.5326733229        1.6553570809        5.8215770962
  O         5.7062872490        2.6469549638        6.6799401333
  O         5.6081617789        0.3990222177        6.0481769679
  C         3.7833578559        1.5886802084        3.7202190212
  H         3.9652073629        1.6089918817        2.5551209411
  H         3.6588093870        0.4289887918        3.8432252231
  C         2.6779339623        2.6647492347        3.9849238127
  H         3.1078813289        3.5996253841        3.7537765559
  C         1.4489187418        2.7411654714        2.8716731568
  O         1.7790082059        3.1733271010        1.7375442791
  O         0.2975521642        2.6290124767        3.3500957592
  C         2.2897227640        2.6318142965        5.4496581761
  H         2.3109651598        1.5653499746        5.7904802874
  H         2.8893376150        3.1071448579        6.2437763124
  H         1.1886462680        2.7584729151        5.5019480982
 Cu        19.9353952283        3.9729780538        6.9376419902
 Pb        13.3905496009        4.1830127251        6.4545447464
  O        20.7607678804        7.0276184707       10.3886579770
  H        21.1333637560        6.0403830932       10.3275210512
  H        20.7712140179        7.0604533328       11.3981261296
  O        18.2171483318        4.8045172001       10.0410420442
  H        18.8564803651        4.4635229247       10.6700678349
  H        18.0100873165        5.6581941359       10.4408728853
  O        15.1094526907        1.5525280851        7.7052738902
  H        15.0601967393        1.6636006857        8.6753780822
  H        14.9130301399        0.5338447061        7.6932407047
  O        12.3075081917        5.8241661118        8.4684766561
  H        12.2415491116        5.8368546097        9.4382374357
  H        12.2525625616        6.9282280816        8.3314761946
  O        19.1054989519        5.8805432627        7.1810318591
  H        18.1471598605        5.8251002824        7.3425477384
  H        19.1546194236        6.8894247947        6.8703670827
  O        21.2698168931        2.6438691723        6.2877141459
  H        22.2387020809        2.7742960820        6.5253614107
  H        21.1153467670        1.6695118988        6.4519374472
  O        17.5180272320        0.3933721479        4.5554340455
  H        17.5794208176       -0.7171515452        4.3670649217
  H        18.3868076471        0.3976161570        4.9929232987
  O        14.8221262231        5.8904424547        7.5480966294
  H        15.7164756508        5.7247381154        7.1005308413
  H        14.7829346641        6.9254217519        7.4873224098
  O        10.7619979808        1.5720412590        5.7672102489
  H        10.7398308286        0.4799039318        5.9153541743
  H        10.6452646935        1.6335138957        4.7989198817
  O        24.2617796068        4.6496840259        9.1624405862
  H        24.2244727465        4.5589367763        8.1402393303
  H        25.0670527135        5.2138814157        9.2884196447
  O         9.4492550412        4.5688945175        7.2908055140
  H         9.1024614293        4.4085258095        8.1993246137
  H         8.6512868419        4.7408320666        6.6571753770
  O        11.6950555188        8.1007831186        7.0219048883
  H        11.6948367542        9.0258878120        6.6416331666
  H        11.6809118982        7.1336023248        6.5703312726
  O        16.3157255607        5.8854443188        5.8312088190
  H        17.2624017646        5.5990116099        5.3941476977
  H        16.4750004123        6.9575616104        5.7390236216
  O        12.9365663517       -0.8330810725        8.0583763071
  H        12.5381709806       -0.8605026323        8.9365538569
  H        13.9072088622       -0.8416521274        8.2343417572
  O        19.5205726372        2.6750518573        9.0674944423
  H        19.4486298968        1.6863947878        9.2562590433
  H        20.4073755400        2.7970814473        9.4686096613
  O        20.2664029281        8.1021206057        5.5602735582
  H        20.4443277953        8.0935719451        4.5976533649
  H        20.1299836090        9.0306697587        5.7689161937
  O        14.6287725180        7.0303461959        2.8090868359
  H        15.3032733332        7.0440841963        2.0688989034
  H        14.4118357896        8.0030313818        2.9202990363
  O        11.0017414203        1.6133298723        8.6976423942
  H        10.2079963039        1.6110952992        9.2796223268
  H        10.5478590133        1.6209057645        7.8413073074
  O        14.2047027071        2.7121228568       11.1267255615
  H        13.9431149710        1.7835291053       11.4586627408
  H        15.1077804217        2.7164171224       11.4906358868
  O        16.0308402513        3.6277005015        9.0759733099
  H        17.0367146734        3.7536572664        9.2281467890
  H        15.7324324342        4.5109046045        9.3570781645
  O        14.3377987650        5.8681318903       11.0744619187
  H        13.9853377859        4.9028601629       11.0471559102
  H        15.2642321956        5.7771268655       11.4622989913
  O        21.4930944976        4.5367439218        9.8522994543
  H        21.2587449669        4.6197738884        8.8819911083
  H        22.4827091400        4.5840183042        9.8624097122
     166
 i =      297, time =       89.100, E =     -1044.4029714213
  C        27.9346997556        5.7327454426        6.2349418149
  O        27.7985582754        6.9758724026        6.4260075315
  O        28.9278457986        4.8277940168        6.0035258935
  C        26.5906798270        4.8085228520        6.3679164815
  H        26.4906673150        3.8553777286        5.7445676489
  H        26.5335607093        4.6393577204        7.4760525874
  C        25.4519216246        5.9067233074        6.0806257066
  H        24.5973251466        5.7959198142        6.6244233187
  H        25.8485785609        6.9475055763        6.2094479868
  C        25.2248544915        5.8275285525        4.5613237923
  H        26.2698794323        5.6770728884        4.2162064223
  C        25.1377096361        6.8539858994        3.0424663357
  O        25.1876626937        8.0992025650        2.9723523974
  O        25.2813009846        5.8307918134        2.2220879734
  C        24.4709846610        4.5495486558        4.0477001745
  H        24.6400538880        4.5975585984        3.0107823756
  H        24.9066211811        3.6569691523        4.4655365287
  C        22.9761129998        4.6507076612        4.3333992203
  H        22.6653904957        5.6844130085        4.1505057906
  C        23.0619821817        4.3738387561        5.8416428704
  O        22.0777760499        4.6363422666        6.6113572813
  O        24.0665509280        3.7532006745        6.3437676655
  C        21.8721256702        3.8737257197        3.3075561426
  H        22.3953180415        3.9987156965        2.2947422371
  H        21.8289375653        2.7624702607        3.5874376606
  C        20.6214203446        4.7560055112        3.2404136618
  H        20.3505142769        5.0861262437        4.2404481538
  C        20.9235337473        5.9303620159        2.3195331215
  O        21.6912578607        5.8358390121        1.3315073564
  O        20.2503773883        7.0395248587        2.6341037761
  C        19.0627316441        4.4924875941        2.6119154992
  H        19.0252588136        4.2229312224        1.4929349611
  H        18.6221766839        5.5355497742        2.5990321138
  C        18.2828090910        3.4989302796        3.3867431149
  H        18.7894160269        2.5925061081        3.1947590296
  C        18.3322505598        3.6007854506        4.8393725310
  O        18.2753486598        4.7670856042        5.2160451710
  O        18.7387285117        2.6904191621        5.6011427021
  C        16.7736900676        3.3130199356        3.1197406836
  H        16.8056950961        2.7027708504        2.2004340266
  H        16.3884709993        2.5977444742        3.8507864716
  C        16.1197530728        4.6498690005        2.9408821833
  H        16.6578115188        5.5990208848        3.2261747519
  C        15.9991850017        4.6829008205        1.3760619175
  O        16.3773891812        5.7882743489        0.7585033580
  O        15.6884675213        3.5625296202        0.9207419401
  C        14.8649275941        4.6299046258        3.8857659517
  H        15.1986203139        4.4487662911        4.9810000317
  H        14.7068074015        5.7144105154        4.0328631141
  C        14.5314406762        1.6608798119        3.3640971083
  O        14.7049818490        1.6168365426        2.1681161783
  O        14.4738258786        1.6107201840        4.5748020475
  C        13.7543165074        3.8570662894        3.3588873503
  H        13.6225523153        4.2416304709        2.2563759026
  C        12.3518126698        3.4394392988        3.8028773058
  H        12.0643863097        2.6658795233        3.1122592493
  H        12.2290797697        2.8114456851        4.7438315325
  C        11.5049167513        4.6248537886        3.4546084583
  H        11.6633667151        4.6900430036        2.3521962210
  C        12.0376982232        5.8514543827        4.0015744672
  O        12.8031145047        5.7903148436        5.1855766593
  O        11.8047250871        7.0198673937        3.5715945603
  C         9.9435762262        4.6236338722        3.4461130786
  H         9.5560963489        4.5231580748        4.4772146464
  H         9.6288603019        5.6917535274        3.0782934773
  C         9.2797362413        3.6250285521        2.4672921205
  H         9.6660789074        2.6614593099        2.8424171157
  C         9.9621633659        3.6883266698        0.9780845510
  O         9.5422044735        2.6962785414        0.1915582372
  O        10.8970999211        4.5726987409        0.7286290596
  C         7.7467650683        3.6106847907        2.5537827648
  H         7.5094357705        4.5136285062        2.1185085780
  H         7.2898912353        2.7666446045        1.9971488071
  C         7.1460364991        3.8365176303        3.9800344144
  H         7.6469832096        3.1833955878        4.6240529775
  C         7.2453114368        5.3348807943        4.2070430119
  O         6.9496859193        5.8344606817        3.1248263955
  O         7.6055624945        5.8281914506        5.3053459320
  C         5.6499805151        3.5068561129        4.0563592894
  H         5.2202218539        3.9564688388        3.1788908227
  H         5.2724027677        4.0377273872        4.9495690678
  C         5.2721294595        1.8781577921        4.3105604860
  H         6.0383893071        1.5413945504        3.6396309005
  C         5.5329599558        1.6558721114        5.8209029342
  O         5.7057550729        2.6494213660        6.6787249194
  O         5.6122664416        0.3987686358        6.0486012387
  C         3.7854032055        1.5885654403        3.7185925640
  H         3.9618984168        1.6104497624        2.5535763977
  H         3.6593867945        0.4265686769        3.8415920853
  C         2.6795177274        2.6643084802        3.9831585323
  H         3.1081174414        3.6007935085        3.7534374384
  C         1.4477321562        2.7389414148        2.8669784558
  O         1.7790984370        3.1707311026        1.7350410432
  O         0.2977089830        2.6263368608        3.3513951296
  C         2.2901449121        2.6319114725        5.4503398205
  H         2.3093390539        1.5657287540        5.7853435291
  H         2.8896181969        3.1124345918        6.2463746932
  H         1.1869320986        2.7574508925        5.5025415991
 Cu        19.9350367063        3.9721550811        6.9371116734
 Pb        13.3910349274        4.1848104951        6.4554219200
  O        20.7587263878        7.0286844148       10.3879771765
  H        21.1439974195        6.0382970355       10.3149967294
  H        20.7644526606        7.0548633925       11.4049930245
  O        18.2153997979        4.8004144547       10.0509316572
  H        18.8502801135        4.4661345722       10.6757363241
  H        17.9998698664        5.6594237682       10.4398701904
  O        15.1098914050        1.5561824392        7.7046017488
  H        15.0601324151        1.6683466421        8.6798081669
  H        14.9211302820        0.5246676318        7.7068300814
  O        12.3061091677        5.8249655887        8.4677264883
  H        12.2452894756        5.8348171300        9.4402524953
  H        12.2638207872        6.9343140397        8.3356574501
  O        19.1048677151        5.8817117916        7.1840390862
  H        18.1421155900        5.8239298026        7.3293008009
  H        19.1479792465        6.8965887680        6.8803364345
  O        21.2729009950        2.6445316150        6.2857875158
  H        22.2367556062        2.7745770541        6.5245344223
  H        21.1155979525        1.6604724168        6.4431353685
  O        17.5153801238        0.3927137731        4.5538016521
  H        17.5788784981       -0.7162424471        4.3610300269
  H        18.3924591226        0.4024673555        4.9885501544
  O        14.8214013290        5.8908088350        7.5509652702
  H        15.7208072064        5.7195311630        7.0971561444
  H        14.7835964233        6.9302610888        7.4836989317
  O        10.7600314284        1.5718639496        5.7706893945
  H        10.7402958834        0.4782317661        5.9111424404
  H        10.6475160960        1.6310942022        4.7996440172
  O        24.2623247912        4.6528081536        9.1607399307
  H        24.2278339325        4.5622156317        8.1446505704
  H        25.0729850609        5.2052109849        9.2953102277
  O         9.4510813374        4.5682179885        7.2920870092
  H         9.1057824087        4.4200500507        8.1982935162
  H         8.6542441873        4.7404863777        6.6644540285
  O        11.6949237354        8.1018023364        7.0237880125
  H        11.6891191247        9.0225138697        6.6422264314
  H        11.6787907828        7.1338233363        6.5800790569
  O        16.3141870914        5.8854884759        5.8304302416
  H        17.2596829601        5.5955750331        5.3867422541
  H        16.4802404078        6.9618555832        5.7315267568
  O        12.9377557536       -0.8333012621        8.0612788653
  H        12.5481486940       -0.8602152354        8.9377817164
  H        13.9172122724       -0.8444716260        8.2316645873
  O        19.5210254530        2.6757772645        9.0672575495
  H        19.4547599177        1.6757395442        9.2541593637
  H        20.4125769090        2.7992910599        9.4724051535
  O        20.2660240929        8.1003445944        5.5608016001
  H        20.4453024475        8.0989990682        4.6025838325
  H        20.1257294619        9.0315679061        5.7634559406
  O        14.6305662566        7.0298704975        2.8051656308
  H        15.3129071992        7.0449732615        2.0606301345
  H        14.4067462308        8.0022559446        2.9222254347
  O        10.9974768478        1.6125187629        8.6958803644
  H        10.2044442789        1.6132290735        9.2711352324
  H        10.5406884134        1.6251576297        7.8439771847
  O        14.2024607891        2.7138786926       11.1284577457
  H        13.9412415445        1.7910090602       11.4564661478
  H        15.1000947887        2.7237043647       11.5004479985
  O        16.0280387833        3.6267823146        9.0758056686
  H        17.0380072752        3.7549747088        9.2229264487
  H        15.7235687747        4.5087647682        9.3602635816
  O        14.3410051494        5.8699884841       11.0774078544
  H        13.9813829944        4.9075860365       11.0464996531
  H        15.2628691823        5.7771675665       11.4698235530
  O        21.4940459245        4.5432125862        9.8511546908
  H        21.2581878687        4.6208549484        8.8842299432
  H        22.4871108641        4.5914736446        9.8657945762
     166
 i =      298, time =       89.400, E =     -1044.4039069204
  C        27.9336897403        5.7296952283        6.2350441394
  O        27.8025127502        6.9752826779        6.4209171359
  O        28.9262138604        4.8261670218        6.0067299695
  C        26.5914084965        4.8080675833        6.3668600149
  H        26.4976810531        3.8592861008        5.7420390493
  H        26.5444390369        4.6354043211        7.4777547239
  C        25.4522243862        5.9058765043        6.0811276645
  H        24.5893665215        5.7961680190        6.6298308733
  H        25.8500994728        6.9477642772        6.2071203541
  C        25.2224756021        5.8275575370        4.5622807818
  H        26.2690067754        5.6791412230        4.2146160924
  C        25.1367219315        6.8552481255        3.0419451137
  O        25.1923853197        8.0993296598        2.9693568271
  O        25.2810293204        5.8290275814        2.2186896324
  C        24.4712288082        4.5506824254        4.0479994124
  H        24.6357945421        4.6011864136        3.0106345468
  H        24.9093457944        3.6595687230        4.4763975395
  C        22.9772787088        4.6535174132        4.3368160280
  H        22.6685904373        5.6820910161        4.1502519282
  C        23.0637800939        4.3750893870        5.8414863315
  O        22.0777278148        4.6374294957        6.6113157770
  O        24.0673368844        3.7543608987        6.3447059046
  C        21.8718254064        3.8739889630        3.3075925280
  H        22.3891625867        3.9985835655        2.2938526296
  H        21.8331544478        2.7609768904        3.5779143074
  C        20.6173538686        4.7565117475        3.2383962693
  H        20.3514667250        5.0931653508        4.2383916748
  C        20.9271087379        5.9282153766        2.3191854799
  O        21.6918750195        5.8369997634        1.3334855596
  O        20.2499920640        7.0377989531        2.6335874177
  C        19.0645647787        4.4921561598        2.6120337337
  H        19.0196769574        4.2146936644        1.4881639001
  H        18.6199552523        5.5387366231        2.5972922201
  C        18.2824176321        3.4978536132        3.3853931517
  H        18.7854557108        2.5894085064        3.1900826757
  C        18.3325118990        3.6012491638        4.8392167957
  O        18.2765981589        4.7662728011        5.2171619724
  O        18.7394081793        2.6881611811        5.5995889732
  C        16.7763571019        3.3194362958        3.1205378038
  H        16.8110560902        2.7019995528        2.1945061076
  H        16.3909892837        2.5976192460        3.8542185651
  C        16.1214114103        4.6504163407        2.9392187852
  H        16.6578143321        5.6083588049        3.2319510830
  C        16.0010509574        4.6838262898        1.3764222643
  O        16.3762321756        5.7875846458        0.7548916702
  O        15.6916654504        3.5623176005        0.9201946142
  C        14.8655728968        4.6279842818        3.8808293679
  H        15.1961078325        4.4399949355        4.9843402137
  H        14.7026640676        5.7046379522        4.0278930912
  C        14.5329338577        1.6617270012        3.3597412811
  O        14.7048143180        1.6155794524        2.1680537505
  O        14.4742450051        1.6089136738        4.5713472741
  C        13.7537132897        3.8587259041        3.3576003040
  H        13.6157760951        4.2423456367        2.2539287119
  C        12.3516179401        3.4376019240        3.8017194669
  H        12.0747065806        2.6654136028        3.1045261661
  H        12.2287385340        2.8095266502        4.7415443011
  C        11.5031158008        4.6257664192        3.4571185150
  H        11.6643048462        4.6799877205        2.3477728818
  C        12.0374218508        5.8492383311        4.0051697275
  O        12.8047098993        5.7874002980        5.1846475004
  O        11.8069179803        7.0181425857        3.5739745823
  C         9.9424779862        4.6226813537        3.4437773419
  H         9.5547598855        4.5194197248        4.4738528803
  H         9.6314420290        5.6964967452        3.0652406045
  C         9.2792044395        3.6243248913        2.4642554797
  H         9.6633834096        2.6595586407        2.8355037603
  C         9.9636791397        3.6898854407        0.9758375666
  O         9.5428919285        2.6979438815        0.1908044605
  O        10.8978085622        4.5721177777        0.7283808366
  C         7.7470267948        3.6109303795        2.5510498822
  H         7.5050926041        4.5070500519        2.1219306864
  H         7.2855290429        2.7625630297        1.9965680870
  C         7.1438743523        3.8316414018        3.9795126879
  H         7.6451134598        3.1790440240        4.6223281185
  C         7.2462302992        5.3340525350        4.2068026543
  O         6.9483958700        5.8334222813        3.1240002853
  O         7.6048202149        5.8284501359        5.3056784485
  C         5.6469686216        3.5054201768        4.0561228176
  H         5.2191647863        3.9470762896        3.1741616843
  H         5.2694673484        4.0280415236        4.9462755534
  C         5.2727198319        1.8748778371        4.3080188446
  H         6.0403033957        1.5392054633        3.6417038774
  C         5.5339121982        1.6555372719        5.8201585499
  O         5.7049997030        2.6522543401        6.6778543189
  O         5.6165674566        0.3981898119        6.0493251577
  C         3.7878611833        1.5887713740        3.7167342686
  H         3.9590159403        1.6100569447        2.5523022642
  H         3.6595869440        0.4246379573        3.8408827232
  C         2.6803848387        2.6636532777        3.9810263032
  H         3.1095221526        3.6014229037        3.7517123749
  C         1.4464145601        2.7369355554        2.8625360300
  O         1.7792406513        3.1681398706        1.7327274600
  O         0.2980782896        2.6235044092        3.3520665828
  C         2.2904414828        2.6317323575        5.4508821888
  H         2.3076689965        1.5669051814        5.7795340499
  H         2.8890592258        3.1177153873        6.2468532806
  H         1.1848804951        2.7545375000        5.5027733154
 Cu        19.9346969627        3.9715182288        6.9366208433
 Pb        13.3914797456        4.1866589973        6.4561420456
  O        20.7570973859        7.0301119390       10.3875078775
  H        21.1520301676        6.0371559249       10.3012039757
  H        20.7549428814        7.0507729805       11.4103666914
  O        18.2136935390        4.7961276079       10.0605353694
  H        18.8453386858        4.4707261897       10.6810122942
  H        17.9906108679        5.6610467481       10.4390488849
  O        15.1098273463        1.5600543987        7.7042587078
  H        15.0630347548        1.6719625537        8.6845084537
  H        14.9274261695        0.5151585563        7.7186037374
  O        12.3048882329        5.8263949232        8.4670091198
  H        12.2505602907        5.8355488430        9.4419154267
  H        12.2767203947        6.9397228602        8.3435352579
  O        19.1040840684        5.8829191524        7.1871902747
  H        18.1395761991        5.8245525334        7.3154075904
  H        19.1423614380        6.9064791494        6.8879279982
  O        21.2755759768        2.6456588382        6.2838027312
  H        22.2344752418        2.7728461524        6.5236735431
  H        21.1132463948        1.6496888473        6.4337379039
  O        17.5122791958        0.3919712414        4.5513885513
  H        17.5764375308       -0.7134376588        4.3576170386
  H        18.3951331771        0.4058960461        4.9842817387
  O        14.8204433253        5.8907345115        7.5544230580
  H        15.7248485465        5.7165557311        7.0933358470
  H        14.7847910773        6.9345687520        7.4799498012
  O        10.7585004483        1.5717326056        5.7738166830
  H        10.7401142278        0.4777271988        5.9086441438
  H        10.6471184914        1.6295408388        4.8007060140
  O        24.2634695288        4.6560981369        9.1592746269
  H        24.2308429910        4.5650752473        8.1497809624
  H        25.0790212154        5.1967286934        9.3023350147
  O         9.4523996591        4.5676607066        7.2937915978
  H         9.1089939148        4.4292225800        8.1989582207
  H         8.6584917519        4.7371543820        6.6748076233
  O        11.6946175361        8.1023050992        7.0258037117
  H        11.6854240559        9.0198107471        6.6420085167
  H        11.6755847263        7.1343166450        6.5908392169
  O        16.3128436772        5.8851589736        5.8296821416
  H        17.2573521288        5.5913075952        5.3782566601
  H        16.4840822012        6.9641654843        5.7244614465
  O        12.9395702968       -0.8338234082        8.0639831833
  H        12.5558217906       -0.8580503919        8.9392692914
  H        13.9265116695       -0.8473592669        8.2276738833
  O        19.5212968961        2.6765038789        9.0670104223
  H        19.4612680375        1.6649161844        9.2495395399
  H        20.4148552203        2.8018115054        9.4750933818
  O        20.2655890203        8.0991015541        5.5608600892
  H        20.4474384430        8.1034781279        4.6048658515
  H        20.1250448272        9.0356888286        5.7591424697
  O        14.6329570404        7.0292795364        2.8008145683
  H        15.3218980260        7.0449916071        2.0511191702
  H        14.3996403705        8.0000017003        2.9228654109
  O        10.9929373789        1.6110953792        8.6941513800
  H        10.2034627380        1.6151930396        9.2652654544
  H        10.5337028403        1.6300737110        7.8474991316
  O        14.1998718692        2.7152886729       11.1297483197
  H        13.9413519535        1.7994885891       11.4540026541
  H        15.0934298830        2.7328173820       11.5111024714
  O        16.0247089112        3.6256516097        9.0757344298
  H        17.0384611166        3.7571532426        9.2195948991
  H        15.7146668956        4.5064337780        9.3631880646
  O        14.3434337361        5.8717016857       11.0799998957
  H        13.9771966229        4.9113256992       11.0455735844
  H        15.2592894359        5.7761052352       11.4757048188
  O        21.4948992014        4.5494691163        9.8495395464
  H        21.2587403317        4.6209656139        8.8858538161
  H        22.4909390169        4.6014369705        9.8705104190
     166
 i =      299, time =       89.700, E =     -1044.4053810637
  C        27.9325077707        5.7271005994        6.2355626317
  O        27.8068171593        6.9752024323        6.4154981333
  O        28.9249070700        4.8253185018        6.0108946729
  C        26.5927636526        4.8079608637        6.3659013922
  H        26.5032966136        3.8650911062        5.7418311908
  H        26.5566758734        4.6303366690        7.4806074402
  C        25.4524004736        5.9052900109        6.0812205398
  H        24.5817470060        5.7955079542        6.6382901707
  H        25.8510335816        6.9471173679        6.2086216873
  C        25.2200584110        5.8278317694        4.5631831892
  H        26.2690508328        5.6794126469        4.2123029836
  C        25.1359719928        6.8566756215        3.0419288557
  O        25.1976680613        8.0995874629        2.9661386545
  O        25.2811884757        5.8277798151        2.2156476071
  C        24.4713386866        4.5520114218        4.0482490139
  H        24.6311029883        4.6033744673        3.0084849151
  H        24.9117827715        3.6626364602        4.4879638317
  C        22.9779413397        4.6555367080        4.3402087397
  H        22.6712875169        5.6810735937        4.1495683209
  C        23.0663639072        4.3757980691        5.8412912773
  O        22.0775098366        4.6383675958        6.6111516252
  O        24.0680061583        3.7551575755        6.3455505030
  C        21.8721802301        3.8742082681        3.3075150553
  H        22.3851701971        3.9984648962        2.2934878162
  H        21.8371810194        2.7605731499        3.5692157577
  C        20.6135911794        4.7573687750        3.2368360285
  H        20.3529956402        5.1014929759        4.2366633149
  C        20.9301782221        5.9261631318        2.3190190371
  O        21.6930809532        5.8383987765        1.3351512059
  O        20.2497810933        7.0352787589        2.6331720509
  C        19.0664796976        4.4922606867        2.6118989902
  H        19.0180301894        4.2061011345        1.4856581022
  H        18.6187683304        5.5422775010        2.5975444923
  C        18.2815569465        3.4970926687        3.3839193488
  H        18.7839984433        2.5853408824        3.1849523814
  C        18.3330377830        3.6018420620        4.8386074088
  O        18.2774846128        4.7649290286        5.2180841493
  O        18.7395556192        2.6853753613        5.5974533709
  C        16.7790179349        3.3259748395        3.1213230319
  H        16.8168119560        2.7021115925        2.1870170816
  H        16.3903307749        2.5983821133        3.8560883593
  C        16.1228988998        4.6500603237        2.9375395353
  H        16.6557314156        5.6193959536        3.2365450391
  C        16.0030231510        4.6855805881        1.3767864390
  O        16.3745395138        5.7866736816        0.7512555745
  O        15.6950867444        3.5619669149        0.9195305282
  C        14.8655856127        4.6258088828        3.8757189365
  H        15.1969535673        4.4310422177        4.9827544285
  H        14.6977759523        5.6950591189        4.0233210011
  C        14.5352197584        1.6625623710        3.3557726630
  O        14.7048121652        1.6137696194        2.1682473140
  O        14.4748086298        1.6075580549        4.5677780379
  C        13.7524551394        3.8606114937        3.3558196101
  H        13.6093289990        4.2427360890        2.2543089453
  C        12.3512827098        3.4358369318        3.8008762479
  H        12.0842431219        2.6638930009        3.0961176996
  H        12.2278785453        2.8071768795        4.7406611006
  C        11.5010201188        4.6266569973        3.4590538215
  H        11.6642702672        4.6691830598        2.3455447259
  C        12.0367963418        5.8468708516        4.0083317631
  O        12.8070584057        5.7835070561        5.1840898708
  O        11.8089418439        7.0169517972        3.5763388943
  C         9.9415016774        4.6210061373        3.4409651756
  H         9.5505391891        4.5153876068        4.4700760006
  H         9.6329853610        5.6986475996        3.0545006206
  C         9.2788589671        3.6235100254        2.4615756216
  H         9.6602072956        2.6588992110        2.8298504495
  C         9.9656918066        3.6915699342        0.9736319559
  O         9.5438005324        2.7002089997        0.1898362630
  O        10.8984956441        4.5718046082        0.7285134832
  C         7.7474378580        3.6112667425        2.5483254582
  H         7.4973853950        4.5016457219        2.1250900123
  H         7.2848837859        2.7588647132        1.9976121498
  C         7.1423694817        3.8275954826        3.9784403928
  H         7.6442625185        3.1741196750        4.6228368146
  C         7.2470327146        5.3329249525        4.2067790639
  O         6.9468164342        5.8326456322        3.1231240197
  O         7.6038950725        5.8284787897        5.3061536365
  C         5.6440090717        3.5047857154        4.0566957138
  H         5.2161106413        3.9376339037        3.1696544655
  H         5.2680304791        4.0167611673        4.9427217154
  C         5.2725745163        1.8719103141        4.3045627559
  H         6.0451623687        1.5359807567        3.6442557412
  C         5.5347110425        1.6550599861        5.8195952355
  O         5.7042927430        2.6548423314        6.6777440139
  O         5.6203468666        0.3980073936        6.0504815887
  C         3.7901948076        1.5895783346        3.7144839277
  H         3.9583464527        1.6121816162        2.5496323073
  H         3.6610485656        0.4260055566        3.8415194885
  C         2.6810609032        2.6632290768        3.9789179789
  H         3.1143322704        3.6027286840        3.7488893215
  C         1.4458596766        2.7347085657        2.8588837926
  O         1.7787586762        3.1651220010        1.7294687290
  O         0.2985359846        2.6207357777        3.3527318040
  C         2.2914162245        2.6314352218        5.4510407421
  H         2.3062473982        1.5671590874        5.7755849614
  H         2.8884775574        3.1226021356        6.2464537863
  H         1.1836628839        2.7513507658        5.5049464658
 Cu        19.9347083234        3.9708092794        6.9360227387
 Pb        13.3918727337        4.1883981920        6.4569641307
  O        20.7556888214        7.0316881280       10.3873095832
  H        21.1610029187        6.0366349786       10.2869917100
  H        20.7467042721        7.0433356743       11.4170312635
  O        18.2124702434        4.7911529093       10.0700896533
  H        18.8405638699        4.4751930324       10.6864617781
  H        17.9835371726        5.6634387984       10.4372187087
  O        15.1098915336        1.5641426722        7.7035895687
  H        15.0656574937        1.6756670090        8.6865469825
  H        14.9325690549        0.5028374144        7.7297773143
  O        12.3041080052        5.8281111175        8.4666174394
  H        12.2555632454        5.8322176939        9.4440858222
  H        12.2889801156        6.9444537443        8.3531817006
  O        19.1033070554        5.8839809690        7.1908647210
  H        18.1367662410        5.8255610570        7.3017448243
  H        19.1357205827        6.9141112391        6.8960528290
  O        21.2776612140        2.6472362673        6.2822278490
  H        22.2311609232        2.7689839731        6.5219110724
  H        21.1149178078        1.6375543400        6.4259547284
  O        17.5088251017        0.3918932243        4.5482455479
  H        17.5725602762       -0.7091592296        4.3548339283
  H        18.3968876905        0.4093092091        4.9789532558
  O        14.8197950354        5.8905445035        7.5580894145
  H        15.7255988718        5.7159869389        7.0900698996
  H        14.7852889649        6.9396342617        7.4770601932
  O        10.7564074392        1.5713835160        5.7770584303
  H        10.7421095477        0.4785851050        5.9050493977
  H        10.6448626101        1.6276142454        4.8018831549
  O        24.2638041875        4.6597887469        9.1579711459
  H        24.2328678770        4.5697669391        8.1536218221
  H        25.0841102648        5.1872020706        9.3053409550
  O         9.4539179089        4.5671808615        7.2952725498
  H         9.1126663820        4.4397693597        8.1966745181
  H         8.6627919991        4.7320081723        6.6849576480
  O        11.6938816197        8.1027280568        7.0272664765
  H        11.6805186486        9.0166830166        6.6430987288
  H        11.6735003703        7.1330789990        6.6019813982
  O        16.3115106504        5.8848112763        5.8297263549
  H        17.2515994587        5.5879368518        5.3719112250
  H        16.4861661863        6.9676486839        5.7163218916
  O        12.9417213927       -0.8343108769        8.0667505857
  H        12.5622974889       -0.8519502455        8.9424744510
  H        13.9371275247       -0.8520286616        8.2238313160
  O        19.5211163286        2.6771374771        9.0672372430
  H        19.4671261442        1.6571052298        9.2423368198
  H        20.4172074008        2.8033490378        9.4769517313
  O        20.2644814310        8.0982606332        5.5615084077
  H        20.4505665652        8.1067860732        4.6047566410
  H        20.1227160768        9.0420959835        5.7555572607
  O        14.6358751036        7.0289019199        2.7969144455
  H        15.3321875766        7.0447389923        2.0436833080
  H        14.3938070562        7.9982043642        2.9231706345
  O        10.9892147399        1.6096396786        8.6923048567
  H        10.2027937913        1.6158422688        9.2587350392
  H        10.5268793568        1.6322810283        7.8495346648
  O        14.1977467289        2.7159269167       11.1309379550
  H        13.9418727241        1.8080409414       11.4521198981
  H        15.0861195170        2.7401608925       11.5233601794
  O        16.0210796615        3.6241798295        9.0758850040
  H        17.0364878057        3.7609451280        9.2148137970
  H        15.7077784846        4.5043476697        9.3658937610
  O        14.3447733704        5.8729222831       11.0825004038
  H        13.9752370493        4.9151261695       11.0465044852
  H        15.2563805942        5.7759953882       11.4829485476
  O        21.4958934305        4.5548407463        9.8480601029
  H        21.2614539508        4.6227924026        8.8856203117
  H        22.4936671689        4.6120452971        9.8735993270
     166
 i =      300, time =       90.000, E =     -1044.4070704444
  C        27.9311032547        5.7249234284        6.2357785986
  O        27.8107534621        6.9751863561        6.4103122220
  O        28.9230504817        4.8247711402        6.0147000520
  C        26.5933994336        4.8078171443        6.3648559729
  H        26.5088089687        3.8708186536        5.7447379297
  H        26.5705554841        4.6233645698        7.4810421281
  C        25.4525728089        5.9049407363        6.0813388585
  H        24.5747680877        5.7926329797        6.6469802521
  H        25.8512262568        6.9502267731        6.2098342301
  C        25.2184624004        5.8286961193        4.5647804628
  H        26.2689349717        5.6792939850        4.2132696853
  C        25.1360025554        6.8591837155        3.0416479938
  O        25.2028744931        8.0989220308        2.9627678491
  O        25.2809754331        5.8269314139        2.2124724864
  C        24.4713238028        4.5535403829        4.0490391671
  H        24.6241317629        4.6019267215        3.0053839573
  H        24.9169402520        3.6645944474        4.5001494386
  C        22.9781791464        4.6564879493        4.3437916263
  H        22.6717248377        5.6816324720        4.1497509098
  C        23.0691955043        4.3770482343        5.8414981224
  O        22.0772474723        4.6396294810        6.6106667759
  O        24.0683282749        3.7557129592        6.3461509064
  C        21.8731250523        3.8740936621        3.3079702297
  H        22.3834496495        4.0001318395        2.2966033982
  H        21.8408422389        2.7617019517        3.5615291739
  C        20.6099865015        4.7571533093        3.2358025567
  H        20.3539230973        5.1097645100        4.2368112901
  C        20.9338494904        5.9244990243        2.3186699737
  O        21.6943885641        5.8401186721        1.3367931228
  O        20.2500602599        7.0324111679        2.6329225745
  C        19.0681647242        4.4919165890        2.6121044636
  H        19.0177781783        4.1998685636        1.4836260450
  H        18.6188886788        5.5434673016        2.5978475384
  C        18.2815194138        3.4968415016        3.3828277750
  H        18.7844706450        2.5800254727        3.1786532366
  C        18.3347771943        3.6021385316        4.8390413462
  O        18.2776600224        4.7632031647        5.2189230548
  O        18.7396974011        2.6817187318        5.5955653938
  C        16.7822883338        3.3312860747        3.1218287036
  H        16.8216853442        2.7019048044        2.1804035162
  H        16.3902689471        2.6028096122        3.8539931807
  C        16.1247458531        4.6495282072        2.9361672330
  H        16.6511396382        5.6308068951        3.2407677423
  C        16.0045046943        4.6872848423        1.3767400404
  O        16.3729089264        5.7860452589        0.7475020751
  O        15.6980037737        3.5614155302        0.9187564765
  C        14.8660309677        4.6227038877        3.8709651269
  H        15.1947460096        4.4230026707        4.9801254863
  H        14.6922850909        5.6866175882        4.0192501364
  C        14.5376765367        1.6635521576        3.3513048929
  O        14.7047392852        1.6118151250        2.1685007639
  O        14.4754554349        1.6059114235        4.5633021674
  C        13.7504008066        3.8626565858        3.3538749645
  H        13.6035186785        4.2418845076        2.2544010569
  C        12.3509025448        3.4338170225        3.7998081605
  H        12.0913282507        2.6606079000        3.0860342729
  H        12.2256314038        2.8057270633        4.7388933563
  C        11.4993797344        4.6275453473        3.4608354813
  H        11.6629748419        4.6595338753        2.3444282436
  C        12.0365847108        5.8456239894        4.0118679352
  O        12.8095619054        5.7801092634        5.1829993981
  O        11.8113663360        7.0161308024        3.5787185656
  C         9.9400315796        4.6196714968        3.4384582755
  H         9.5474555745        4.5101899529        4.4663971928
  H         9.6350008213        5.6995428855        3.0447321883
  C         9.2792544577        3.6227870016        2.4591366391
  H         9.6550727191        2.6552772575        2.8256335855
  C         9.9674124603        3.6935384622        0.9715567904
  O         9.5450817584        2.7030470080        0.1884504452
  O        10.8989825473        4.5720447710        0.7277995185
  C         7.7479785171        3.6111250932        2.5468835225
  H         7.4891617839        4.5006699647        2.1264647385
  H         7.2858345197        2.7540773561        1.9982245950
  C         7.1410600338        3.8240202832        3.9774978107
  H         7.6440634263        3.1668422800        4.6247754937
  C         7.2473162805        5.3309190651        4.2070201339
  O         6.9453417035        5.8320674753        3.1218578312
  O         7.6027475812        5.8282434052        5.3075540154
  C         5.6406900163        3.5042661506        4.0567923604
  H         5.2139563026        3.9280642647        3.1615013519
  H         5.2672645078        4.0057098052        4.9395416167
  C         5.2731385638        1.8688271859        4.3006137734
  H         6.0490571365        1.5341685766        3.6490170686
  C         5.5351272429        1.6548033562        5.8196268583
  O         5.7035607202        2.6574650650        6.6773722825
  O         5.6251441343        0.3980909937        6.0519778607
  C         3.7928371740        1.5905159284        3.7119672405
  H         3.9572556539        1.6128167765        2.5472600197
  H         3.6638249652        0.4284450918        3.8421123826
  C         2.6818657295        2.6627587770        3.9770568233
  H         3.1191040743        3.6051089352        3.7467873916
  C         1.4455153940        2.7323713226        2.8557141826
  O         1.7784611169        3.1621626860        1.7261823333
  O         0.2985659009        2.6175328606        3.3534398711
  C         2.2918104313        2.6308880032        5.4507770716
  H         2.3034611244        1.5690776862        5.7731538479
  H         2.8857903127        3.1264136900        6.2450118234
  H         1.1838897707        2.7502206787        5.5071629346
 Cu        19.9345167397        3.9700083268        6.9351905270
 Pb        13.3920931763        4.1900614794        6.4577697597
  O        20.7542054894        7.0334132997       10.3870254459
  H        21.1681579050        6.0400172204       10.2765977864
  H        20.7401728179        7.0366132904       11.4241110593
  O        18.2108979878        4.7863365530       10.0798996782
  H        18.8364273287        4.4799329230       10.6931075938
  H        17.9773052129        5.6648642842       10.4364842228
  O        15.1097222799        1.5676886914        7.7026199251
  H        15.0677517634        1.6814442039        8.6882987806
  H        14.9372500008        0.4891039842        7.7411427573
  O        12.3033095989        5.8299365849        8.4662769220
  H        12.2606527798        5.8282979334        9.4459963639
  H        12.2990509936        6.9483191475        8.3614136900
  O        19.1026127669        5.8850966316        7.1945266099
  H        18.1331464414        5.8243996584        7.2892378941
  H        19.1316569348        6.9215022331        6.9022169637
  O        21.2793782456        2.6481652213        6.2811935146
  H        22.2294452262        2.7671718514        6.5210544388
  H        21.1153436627        1.6241239580        6.4192099007
  O        17.5052168904        0.3917038632        4.5458452531
  H        17.5672177253       -0.7040421785        4.3528718940
  H        18.4010606823        0.4135084934        4.9745714014
  O        14.8192717317        5.8892142407        7.5616179207
  H        15.7256045826        5.7159799549        7.0860088183
  H        14.7841052143        6.9470874223        7.4769354556
  O        10.7543236067        1.5712979193        5.7805736840
  H        10.7432904301        0.4788728898        5.9001293148
  H        10.6425184958        1.6227300480        4.8028734814
  O        24.2649819818        4.6632338392        9.1564616112
  H        24.2324012330        4.5729425677        8.1606307901
  H        25.0911343449        5.1761520542        9.3099341812
  O         9.4553664659        4.5667770832        7.2968261319
  H         9.1162022895        4.4468013313        8.1951249638
  H         8.6700972385        4.7291650870        6.6935019249
  O        11.6937522658        8.1030411388        7.0290975864
  H        11.6774809992        9.0144195078        6.6432749677
  H        11.6721087049        7.1328094105        6.6129135975
  O        16.3102431292        5.8843632407        5.8298538419
  H        17.2461982495        5.5841870838        5.3633669676
  H        16.4856167149        6.9677436290        5.7119252104
  O        12.9443659149       -0.8342536869        8.0698671389
  H        12.5683587007       -0.8443505031        8.9485027001
  H        13.9480977478       -0.8580672563        8.2217245111
  O        19.5213956222        2.6776221533        9.0676772012
  H        19.4724729936        1.6493102950        9.2326391556
  H        20.4200326905        2.8007667875        9.4807654843
  O        20.2631998314        8.0975713668        5.5622420189
  H        20.4587375393        8.1079785872        4.6048359322
  H        20.1188411801        9.0474954487        5.7508275194
  O        14.6383600836        7.0288534538        2.7928744264
  H        15.3404433208        7.0467704782        2.0371503172
  H        14.3874436243        7.9944571445        2.9225625320
  O        10.9850598574        1.6076541340        8.6904152558
  H        10.2024525095        1.6184106015        9.2528373897
  H        10.5216068243        1.6337307459        7.8540212595
  O        14.1955160534        2.7169069172       11.1323194628
  H        13.9421648051        1.8146734022       11.4512628496
  H        15.0783580966        2.7479722221       11.5386192131
  O        16.0180181395        3.6231493290        9.0761818092
  H        17.0328873835        3.7660649659        9.2123538635
  H        15.7014029283        4.5028051678        9.3688500633
  O        14.3462306481        5.8742365323       11.0853554035
  H        13.9751403643        4.9183863499       11.0497841528
  H        15.2537180575        5.7764066174       11.4883304198
  O        21.4968731311        4.5601850506        9.8466259805
  H        21.2627444636        4.6240554733        8.8834521769
  H        22.4938540249        4.6223801407        9.8786317392
     166
 i =      301, time =       90.300, E =     -1044.4089045175
  C        27.9296933489        5.7218833249        6.2363653669
  O        27.8156032175        6.9750219601        6.4052014660
  O        28.9209731836        4.8240071373        6.0184198704
  C        26.5938309068        4.8079720831        6.3638083378
  H        26.5141540669        3.8749706396        5.7491410176
  H        26.5830567205        4.6151457799        7.4795356181
  C        25.4524775112        5.9046297713        6.0810853881
  H        24.5670217961        5.7912636461        6.6559135746
  H        25.8472705697        6.9532083260        6.2106907108
  C        25.2174460006        5.8297145246        4.5659113448
  H        26.2683454858        5.6779020693        4.2130869232
  C        25.1358236359        6.8610682796        3.0409045692
  O        25.2081719364        8.0984551791        2.9591003331
  O        25.2807987592        5.8260351624        2.2088243833
  C        24.4713777974        4.5551555007        4.0498700699
  H        24.6186967685        4.6015037007        3.0022472436
  H        24.9200628158        3.6664430093        4.5105883022
  C        22.9787309548        4.6573075183        4.3468567201
  H        22.6728410168        5.6830916012        4.1509678086
  C        23.0717147398        4.3784245887        5.8410796809
  O        22.0767432923        4.6400283810        6.6104659493
  O        24.0684547034        3.7560570017        6.3464909553
  C        21.8738951260        3.8746663463        3.3078751813
  H        22.3809503605        4.0014959749        2.3009196215
  H        21.8446174638        2.7631023480        3.5547913420
  C        20.6066403742        4.7576554417        3.2341383398
  H        20.3559067553        5.1190632527        4.2381971277
  C        20.9365263862        5.9231671744        2.3190493191
  O        21.6961380011        5.8415359333        1.3387942748
  O        20.2505197481        7.0297352472        2.6328488326
  C        19.0694846994        4.4922805146        2.6119588224
  H        19.0168732464        4.1937375846        1.4822440934
  H        18.6197394057        5.5439270339        2.5955868567
  C        18.2809677706        3.4958540951        3.3818040059
  H        18.7829517486        2.5739236736        3.1721887539
  C        18.3358524058        3.6022878437        4.8394576263
  O        18.2776021110        4.7616784405        5.2200966425
  O        18.7391602588        2.6787263426        5.5937521188
  C        16.7858740052        3.3366904988        3.1219059949
  H        16.8258159837        2.7017222245        2.1748706259
  H        16.3906134484        2.6075099116        3.8509243377
  C        16.1261827718        4.6492142203        2.9351050382
  H        16.6482193152        5.6392499963        3.2418133023
  C        16.0052207840        4.6882828616        1.3763516894
  O        16.3714068613        5.7851153151        0.7441116320
  O        15.7010596474        3.5612341172        0.9182089509
  C        14.8657017940        4.6200927274        3.8668613076
  H        15.1938638455        4.4128271380        4.9768228116
  H        14.6862667231        5.6799362223        4.0154348916
  C        14.5401320140        1.6641453508        3.3464015729
  O        14.7042061375        1.6088696618        2.1689372133
  O        14.4763087836        1.6045023406        4.5587827306
  C        13.7486725196        3.8647692390        3.3524356432
  H        13.5979838231        4.2411099109        2.2574894848
  C        12.3499381922        3.4322417959        3.7992156811
  H        12.0978424040        2.6569859134        3.0777648898
  H        12.2244352632        2.8026912867        4.7413589640
  C        11.4980118430        4.6280384555        3.4618892827
  H        11.6618601256        4.6532209658        2.3455092698
  C        12.0363826561        5.8445948600        4.0155103197
  O        12.8113379259        5.7762751632        5.1822115770
  O        11.8142691330        7.0159273558        3.5815503887
  C         9.9386116392        4.6190291400        3.4359365836
  H         9.5435369715        4.5054401969        4.4639464511
  H         9.6358334046        5.7022648332        3.0367411137
  C         9.2799844027        3.6225280630        2.4569197803
  H         9.6525048893        2.6534411821        2.8219599695
  C         9.9686462514        3.6940821279        0.9694961538
  O         9.5462199812        2.7055122354        0.1871835056
  O        10.9000003986        4.5722735851        0.7270426428
  C         7.7483927672        3.6106857245        2.5453941425
  H         7.4794563385        4.5012610226        2.1244367509
  H         7.2868313319        2.7489360281        1.9998064875
  C         7.1404436570        3.8198270229        3.9758520835
  H         7.6461831960        3.1587423157        4.6256612334
  C         7.2477259770        5.3291513738        4.2077838852
  O         6.9435365609        5.8308848329        3.1204258340
  O         7.6021900362        5.8281193576        5.3087696085
  C         5.6386136070        3.5036827823        4.0573071061
  H         5.2103166735        3.9202145026        3.1535238481
  H         5.2670369098        3.9947746858        4.9376851897
  C         5.2737658434        1.8656284471        4.2968390139
  H         6.0522380308        1.5353997119        3.6525030028
  C         5.5354579438        1.6547334081        5.8206112634
  O         5.7032454181        2.6604399473        6.6769966312
  O         5.6292136361        0.3981831066        6.0535992534
  C         3.7952325761        1.5915356169        3.7094601606
  H         3.9543383805        1.6111892232        2.5436308496
  H         3.6639636722        0.4311469499        3.8427625982
  C         2.6820754496        2.6624097073        3.9757170422
  H         3.1234006875        3.6104090120        3.7445961682
  C         1.4457176510        2.7296944346        2.8529078611
  O         1.7780007181        3.1594311189        1.7225837836
  O         0.2977720228        2.6147389771        3.3540498090
  C         2.2925236603        2.6307577164        5.4504488804
  H         2.3015689416        1.5728612348        5.7744381861
  H         2.8809858887        3.1288793980        6.2429279253
  H         1.1834794048        2.7497952912        5.5061423019
 Cu        19.9342486633        3.9689589641        6.9343058153
 Pb        13.3925286582        4.1916615809        6.4585913958
  O        20.7525249337        7.0351989911       10.3867078109
  H        21.1739653140        6.0423648033       10.2632427626
  H        20.7356793832        7.0292333690       11.4282869380
  O        18.2086927688        4.7813265959       10.0891007561
  H        18.8344532798        4.4873087071       10.7009157868
  H        17.9694908269        5.6681903638       10.4335356847
  O        15.1091654787        1.5708793912        7.7016946123
  H        15.0700989105        1.6864772075        8.6866983158
  H        14.9416505613        0.4746869594        7.7514597592
  O        12.3028747887        5.8316876676        8.4659510192
  H        12.2669391191        5.8237328431        9.4479476466
  H        12.3094823622        6.9480420630        8.3695080861
  O        19.1018693881        5.8856044239        7.1976458397
  H        18.1280617982        5.8226548349        7.2776412408
  H        19.1279084044        6.9293340136        6.9084341797
  O        21.2802345256        2.6489136333        6.2805684000
  H        22.2265113961        2.7638495341        6.5211994869
  H        21.1148432424        1.6119143966        6.4118230447
  O        17.5018198693        0.3915031878        4.5435689294
  H        17.5608449299       -0.6997057082        4.3536784706
  H        18.4038533570        0.4197872363        4.9682086953
  O        14.8186227255        5.8882182390        7.5646946405
  H        15.7231396287        5.7181299892        7.0831389590
  H        14.7817060926        6.9532500483        7.4756228419
  O        10.7522063151        1.5710949610        5.7838421641
  H        10.7435396708        0.4786348465        5.8962195081
  H        10.6408430943        1.6192478206        4.8082093272
  O        24.2657725581        4.6663814741        9.1546044626
  H        24.2322836379        4.5750980025        8.1666641327
  H        25.0952845578        5.1653055188        9.3134895628
  O         9.4568002043        4.5658001441        7.2979911946
  H         9.1176842827        4.4558959634        8.1935645680
  H         8.6769338295        4.7261093189        6.7022663756
  O        11.6935261529        8.1033018495        7.0312920053
  H        11.6744817439        9.0118942722        6.6448362756
  H        11.6695776986        7.1344134433        6.6208473089
  O        16.3094624373        5.8841465122        5.8293176157
  H        17.2408480433        5.5801876512        5.3570493290
  H        16.4840695265        6.9653867841        5.7053701718
  O        12.9474341535       -0.8339752640        8.0730638563
  H        12.5737502448       -0.8386868773        8.9547254470
  H        13.9584163576       -0.8617524960        8.2186796390
  O        19.5214449354        2.6781411731        9.0686122665
  H        19.4771251833        1.6407172042        9.2225303344
  H        20.4218221646        2.7968393322        9.4869464957
  O        20.2617591581        8.0977044720        5.5628037014
  H        20.4646270334        8.1071104387        4.6038234804
  H        20.1146291188        9.0540411612        5.7477530513
  O        14.6404782020        7.0298506949        2.7889483634
  H        15.3446148751        7.0486006869        2.0335230489
  H        14.3836760048        7.9927949378        2.9227407391
  O        10.9809345208        1.6064453976        8.6887816842
  H        10.1993518148        1.6191102260        9.2487685271
  H        10.5164346167        1.6350013980        7.8566479479
  O        14.1931172559        2.7174004986       11.1336305764
  H        13.9434101473        1.8189813035       11.4495730685
  H        15.0722835896        2.7545048661       11.5555157500
  O        16.0152201444        3.6218244828        9.0760007533
  H        17.0265649016        3.7697927874        9.2115157879
  H        15.6971214327        4.5022827081        9.3732706201
  O        14.3477554893        5.8757922270       11.0882016936
  H        13.9731649870        4.9225316708       11.0542555272
  H        15.2499627670        5.7771347665       11.4960272512
  O        21.4974734702        4.5650607469        9.8455036197
  H        21.2638664622        4.6250048347        8.8803984801
  H        22.4954453334        4.6338041241        9.8836735534
     166
 i =      302, time =       90.600, E =     -1044.4105728847
  C        27.9276812979        5.7185146047        6.2364085280
  O        27.8204707485        6.9753624680        6.3996935625
  O        28.9182178059        4.8229929830        6.0218635902
  C        26.5942913538        4.8085231838        6.3628826528
  H        26.5207033660        3.8788202487        5.7551217712
  H        26.5940496377        4.6054620436        7.4778793990
  C        25.4521760719        5.9034945202        6.0810589359
  H        24.5547922196        5.7908719773        6.6668525910
  H        25.8437572474        6.9568556922        6.2107758056
  C        25.2166997042        5.8315118694        4.5665670668
  H        26.2659338835        5.6760397210        4.2126730949
  C        25.1361543779        6.8627672623        3.0401636377
  O        25.2130885988        8.0975258086        2.9547357861
  O        25.2807425608        5.8253631059        2.2049968721
  C        24.4716176826        4.5561937034        4.0506037557
  H        24.6124814622        4.6014774667        2.9984732703
  H        24.9229449446        3.6703613287        4.5170777332
  C        22.9799050501        4.6580498956        4.3501530384
  H        22.6747375983        5.6856152237        4.1516133268
  C        23.0741047532        4.3793919345        5.8405825932
  O        22.0763879674        4.6409152563        6.6104568271
  O        24.0692398179        3.7563637191        6.3472580085
  C        21.8748248511        3.8757354915        3.3078189373
  H        22.3791811673        4.0027249334        2.3058264956
  H        21.8469100496        2.7658404243        3.5462146019
  C        20.6040021979        4.7581504576        3.2325452628
  H        20.3565990430        5.1299265709        4.2416902296
  C        20.9391051344        5.9222143359        2.3194872748
  O        21.6973154056        5.8428663844        1.3402605559
  O        20.2516833530        7.0268645469        2.6329844505
  C        19.0699091603        4.4931136550        2.6110944450
  H        19.0168979457        4.1881092711        1.4841056540
  H        18.6224014384        5.5441301844        2.5946884396
  C        18.2798723614        3.4950306967        3.3813007989
  H        18.7809907044        2.5656416990        3.1659765731
  C        18.3367366814        3.6019989359        4.8400776391
  O        18.2772679181        4.7600915054        5.2217197632
  O        18.7387757993        2.6761834194        5.5927383551
  C        16.7893645759        3.3421985785        3.1219937527
  H        16.8282981125        2.7035070115        2.1717822413
  H        16.3910169173        2.6134246746        3.8463186393
  C        16.1268080634        4.6489028607        2.9335175379
  H        16.6473695766        5.6458153725        3.2430615729
  C        16.0059721761        4.6892842618        1.3765749644
  O        16.3706862147        5.7841652931        0.7398683043
  O        15.7034514840        3.5614819508        0.9178604138
  C        14.8658621943        4.6175975079        3.8623792842
  H        15.1910156551        4.4018821587        4.9729539035
  H        14.6790230085        5.6760875072        4.0112087276
  C        14.5427770335        1.6650988459        3.3411764098
  O        14.7039557039        1.6054963236        2.1694507829
  O        14.4768662280        1.6027494514        4.5544843360
  C        13.7473504146        3.8663312655        3.3508107561
  H        13.5950399564        4.2391148277        2.2630132465
  C        12.3493110177        3.4312803577        3.7983560746
  H        12.1029373802        2.6547583504        3.0683106875
  H        12.2230029544        2.8032243215        4.7450844818
  C        11.4953900314        4.6287939931        3.4632682357
  H        11.6616820466        4.6432950960        2.3458202593
  C        12.0360389105        5.8436866545        4.0187236990
  O        12.8130292805        5.7724644428        5.1814500402
  O        11.8169636385        7.0159048671        3.5843847157
  C         9.9358936946        4.6187690592        3.4326930177
  H         9.5393905085        4.5002415923        4.4623323192
  H         9.6369348644        5.7036713504        3.0310509759
  C         9.2814594565        3.6214533315        2.4548183610
  H         9.6503751770        2.6517819582        2.8196291713
  C         9.9698834626        3.6946976936        0.9676311064
  O         9.5473843190        2.7078563755        0.1859908349
  O        10.9014764868        4.5722237569        0.7264148061
  C         7.7490116383        3.6105861355        2.5440584801
  H         7.4680773830        4.5031748661        2.1216192077
  H         7.2873962149        2.7444529461        1.9985747888
  C         7.1392048285        3.8155166258        3.9736653361
  H         7.6492892171        3.1495309559        4.6262953786
  C         7.2476095635        5.3273259610        4.2084181056
  O         6.9427379551        5.8298191812        3.1188513941
  O         7.6018752336        5.8284706010        5.3101100345
  C         5.6373663721        3.5030339138        4.0580150358
  H         5.2076120054        3.9132894011        3.1438482275
  H         5.2668328499        3.9859016058        4.9365524466
  C         5.2739802153        1.8625887021        4.2934023566
  H         6.0585184672        1.5377460539        3.6556778086
  C         5.5360275469        1.6541092983        5.8220808999
  O         5.7030534668        2.6639858766        6.6766421292
  O         5.6335023874        0.3982312028        6.0553478908
  C         3.7981771132        1.5927262980        3.7072276366
  H         3.9510041931        1.6075941970        2.5394926846
  H         3.6645793282        0.4343806520        3.8435786302
  C         2.6824156512        2.6620609182        3.9745832614
  H         3.1264831470        3.6157341294        3.7414626191
  C         1.4466590434        2.7277423493        2.8500688195
  O         1.7774342533        3.1564876237        1.7189314809
  O         0.2969358037        2.6120178743        3.3540637569
  C         2.2924129742        2.6310079336        5.4511629950
  H         2.2999268822        1.5755283113        5.7776918222
  H         2.8793453645        3.1335824030        6.2418380831
  H         1.1818373225        2.7504591985        5.5071934079
 Cu        19.9341484607        3.9678777694        6.9332945876
 Pb        13.3928162292        4.1933417424        6.4594446915
  O        20.7510917486        7.0371080151       10.3868426512
  H        21.1765640977        6.0463125172       10.2518841146
  H        20.7280322825        7.0233405688       11.4300935559
  O        18.2062521619        4.7763385015       10.0978924629
  H        18.8324402499        4.4928835311       10.7090442961
  H        17.9602423473        5.6730718418       10.4307055059
  O        15.1087589007        1.5736311333        7.7007163780
  H        15.0700929656        1.6914418755        8.6832547951
  H        14.9468738689        0.4600983310        7.7604131400
  O        12.3026063611        5.8335105561        8.4656222700
  H        12.2733351661        5.8172138350        9.4503171269
  H        12.3167493693        6.9444540349        8.3776352351
  O        19.1011707524        5.8862214248        7.2005320136
  H        18.1213810681        5.8204741108        7.2652764708
  H        19.1254850679        6.9341357527        6.9138791420
  O        21.2812132545        2.6502964216        6.2800210709
  H        22.2251998774        2.7628636540        6.5214694310
  H        21.1166645854        1.5992022450        6.4041977981
  O        17.4982888235        0.3916939729        4.5412066901
  H        17.5560935465       -0.6953029579        4.3557780257
  H        18.4059536367        0.4266497783        4.9616678325
  O        14.8173187375        5.8874488979        7.5682729556
  H        15.7192966290        5.7168823719        7.0778608909
  H        14.7799396319        6.9602636513        7.4753152395
  O        10.7501855110        1.5706057171        5.7868268368
  H        10.7412088213        0.4795235516        5.8923544712
  H        10.6393859694        1.6153047484        4.8144341042
  O        24.2663597037        4.6688268365        9.1526909996
  H        24.2310019861        4.5776575781        8.1697772959
  H        25.0984462321        5.1545904626        9.3171797727
  O         9.4579632655        4.5649152539        7.2996275500
  H         9.1195402615        4.4659714200        8.1927812895
  H         8.6812517316        4.7216075168        6.7094346333
  O        11.6935132516        8.1038879542        7.0327442354
  H        11.6707190408        9.0105340100        6.6476060959
  H        11.6662819403        7.1344656056        6.6279774258
  O        16.3094785652        5.8843339530        5.8281615214
  H        17.2370638874        5.5746382483        5.3537241458
  H        16.4799572808        6.9643804276        5.6983128032
  O        12.9507480390       -0.8334941508        8.0760794606
  H        12.5800288832       -0.8335670270        8.9591821455
  H        13.9681923480       -0.8639596004        8.2142344644
  O        19.5216323160        2.6785932839        9.0691363751
  H        19.4825572799        1.6357848513        9.2104592677
  H        20.4236388496        2.7945885828        9.4914914091
  O        20.2607252725        8.0979533158        5.5636578564
  H        20.4692716842        8.1070265961        4.6025320650
  H        20.1106729416        9.0602380730        5.7438516075
  O        14.6428695352        7.0311471979        2.7854321237
  H        15.3497411176        7.0502561698        2.0307568972
  H        14.3823641915        7.9944832809        2.9224987718
  O        10.9765069317        1.6051620902        8.6870978503
  H        10.1928238685        1.6205571286        9.2451536134
  H        10.5122535066        1.6366588936        7.8570358932
  O        14.1909179447        2.7179123854       11.1350644596
  H        13.9431395194        1.8186091944       11.4472493516
  H        15.0663397379        2.7621233862       11.5734394656
  O        16.0130030357        3.6199594953        9.0761158513
  H        17.0179284299        3.7754002445        9.2067253609
  H        15.6914983570        4.5025128335        9.3767607063
  O        14.3489316105        5.8775773705       11.0912639726
  H        13.9710825211        4.9234696343       11.0603247464
  H        15.2449889799        5.7790204498       11.5049314113
  O        21.4978376800        4.5696888328        9.8441714467
  H        21.2637777257        4.6251139910        8.8780970708
  H        22.4977566891        4.6458568758        9.8880301331
     166
 i =      303, time =       90.900, E =     -1044.4125286235
  C        27.9254287016        5.7150144796        6.2356788404
  O        27.8253937194        6.9760896890        6.3944373483
  O        28.9153156885        4.8219601605        6.0261799891
  C        26.5933792110        4.8086842184        6.3619722947
  H        26.5255058829        3.8833132468        5.7626729882
  H        26.6053710095        4.5968958295        7.4757290203
  C        25.4517665595        5.9020744267        6.0810245321
  H        24.5437926375        5.7918412693        6.6791014751
  H        25.8387023223        6.9616539532        6.2090537723
  C        25.2162372943        5.8328382372        4.5670246897
  H        26.2628373271        5.6731804016        4.2105860477
  C        25.1360175014        6.8640207512        3.0396395026
  O        25.2178613945        8.0967054635        2.9501445995
  O        25.2810276792        5.8251210401        2.2015453410
  C        24.4721298200        4.5572610808        4.0518317585
  H        24.6032086847        4.6011610632        2.9937282463
  H        24.9230305330        3.6725412918        4.5224882277
  C        22.9805323103        4.6586384454        4.3531506115
  H        22.6759837772        5.6864020662        4.1537236652
  C        23.0770581511        4.3800164227        5.8409303738
  O        22.0762542634        4.6413491129        6.6097010700
  O        24.0699714772        3.7574930372        6.3474231633
  C        21.8761134521        3.8767954841        3.3079012780
  H        22.3756497316        4.0052709233        2.3104710713
  H        21.8488632979        2.7675378258        3.5385756398
  C        20.6006616492        4.7586419214        3.2306217241
  H        20.3595657479        5.1419928374        4.2448149391
  C        20.9406268204        5.9219305161        2.3197167027
  O        21.6982209367        5.8441291163        1.3421256112
  O        20.2530276486        7.0241170838        2.6324937211
  C        19.0696971275        4.4935891577        2.6097145345
  H        19.0193223953        4.1841437529        1.4877016362
  H        18.6235820320        5.5424258288        2.5952113984
  C        18.2791726715        3.4944443805        3.3807513963
  H        18.7765414894        2.5584982705        3.1586787963
  C        18.3372842934        3.6013741558        4.8398290149
  O        18.2763201176        4.7585166453        5.2230266680
  O        18.7383977548        2.6739979636        5.5918978561
  C        16.7926641880        3.3471670901        3.1219212549
  H        16.8315218491        2.7060492829        2.1698823147
  H        16.3897100759        2.6201964086        3.8419828007
  C        16.1274023878        4.6486136818        2.9317331308
  H        16.6466355602        5.6506190600        3.2432596473
  C        16.0062915117        4.6898361373        1.3766471501
  O        16.3707174526        5.7832620117        0.7352929848
  O        15.7058325668        3.5611813532        0.9177829306
  C        14.8658714567        4.6151018928        3.8570723943
  H        15.1854520985        4.3896316338        4.9691099776
  H        14.6739782103        5.6756800418        4.0068264170
  C        14.5451528604        1.6650368641        3.3366725590
  O        14.7036463487        1.6019007777        2.1703464281
  O        14.4772290206        1.6015026721        4.5495386963
  C        13.7460969241        3.8676133993        3.3483845894
  H        13.5911600982        4.2390505371        2.2682955915
  C        12.3485234563        3.4298770995        3.7978855238
  H        12.1066957411        2.6525222991        3.0616240161
  H        12.2228867842        2.8025795232        4.7485474701
  C        11.4929050571        4.6299122820        3.4639481178
  H        11.6590052998        4.6359634252        2.3435145887
  C        12.0355584218        5.8420548715        4.0211262247
  O        12.8143339460        5.7693369567        5.1803253490
  O        11.8189012787        7.0156671866        3.5869483637
  C         9.9326157777        4.6187431206        3.4296626506
  H         9.5348887112        4.4979906269        4.4601275095
  H         9.6393927793        5.7051674105        3.0257183970
  C         9.2823826892        3.6204910786        2.4523836385
  H         9.6485927654        2.6513220431        2.8159489937
  C         9.9707309870        3.6939766997        0.9657770670
  O         9.5481453546        2.7096620679        0.1846957396
  O        10.9034655235        4.5716804138        0.7258349983
  C         7.7488718934        3.6099327729        2.5420019719
  H         7.4569296273        4.5071966333        2.1182103420
  H         7.2886580620        2.7414005836        1.9941471508
  C         7.1371521801        3.8097770516        3.9717994662
  H         7.6522667112        3.1377850855        4.6279744920
  C         7.2474329540        5.3260193938        4.2087144259
  O         6.9420437338        5.8291979947        3.1170057932
  O         7.6015871349        5.8287037098        5.3118008160
  C         5.6359877039        3.5019264953        4.0589503950
  H         5.2039277730        3.9055655728        3.1346806610
  H         5.2648863838        3.9769518305        4.9367830313
  C         5.2734318943        1.8596141885        4.2901498387
  H         6.0661047065        1.5398769982        3.6584747785
  C         5.5365176412        1.6521479680        5.8234814489
  O         5.7036254468        2.6669373024        6.6764973323
  O         5.6376529233        0.3979557060        6.0564544123
  C         3.8008963834        1.5940273608        3.7051477279
  H         3.9487138992        1.6037560020        2.5384084760
  H         3.6655977020        0.4401523220        3.8453648258
  C         2.6823730356        2.6627126069        3.9723877322
  H         3.1299031033        3.6245955086        3.7381389882
  C         1.4479764497        2.7263399480        2.8472320459
  O         1.7772959984        3.1537620086        1.7153709920
  O         0.2958754222        2.6094183233        3.3538070757
  C         2.2916255631        2.6311412446        5.4515624886
  H         2.2983816454        1.5777532069        5.7810705325
  H         2.8765360573        3.1376628743        6.2391357296
  H         1.1801239485        2.7530572841        5.5087809053
 Cu        19.9341965519        3.9668609822        6.9325692932
 Pb        13.3933433923        4.1951837392        6.4600115319
  O        20.7487659858        7.0379297293       10.3874225102
  H        21.1784677300        6.0519509435       10.2384357581
  H        20.7201406116        7.0209232749       11.4287099853
  O        18.2036266722        4.7706869095       10.1057661936
  H        18.8337806197        4.4985957893       10.7187255811
  H        17.9482068139        5.6770352909       10.4274481895
  O        15.1087940901        1.5765609678        7.6998196760
  H        15.0702176090        1.6957547419        8.6786695248
  H        14.9523643825        0.4472312328        7.7693436823
  O        12.3026969478        5.8353799824        8.4655468314
  H        12.2778491855        5.8116687575        9.4531184969
  H        12.3221443108        6.9432100031        8.3862706958
  O        19.1001900010        5.8868647129        7.2033089859
  H        18.1127118881        5.8158992391        7.2518561435
  H        19.1229450253        6.9402229318        6.9201858941
  O        21.2821015223        2.6518528510        6.2792205981
  H        22.2243991486        2.7619478697        6.5252706983
  H        21.1148599489        1.5892906772        6.3964661595
  O        17.4948000503        0.3920668715        4.5392000671
  H        17.5503905270       -0.6890587395        4.3581331361
  H        18.4098253356        0.4333920436        4.9564930805
  O        14.8161335426        5.8862030723        7.5720116562
  H        15.7145575182        5.7159610126        7.0748203666
  H        14.7767000969        6.9685251114        7.4774092648
  O        10.7482381004        1.5706160945        5.7904313716
  H        10.7406697142        0.4798265500        5.8871459443
  H        10.6389398065        1.6140008689        4.8183786858
  O        24.2671445539        4.6711125389        9.1507111233
  H        24.2284485832        4.5788265957        8.1737561742
  H        25.1004406204        5.1427311881        9.3210147450
  O         9.4588057504        4.5640866779        7.3016436205
  H         9.1260097492        4.4775850679        8.1924567029
  H         8.6854832916        4.7148178048        6.7183619715
  O        11.6932160758        8.1041120290        7.0337129112
  H        11.6684067400        9.0109780792        6.6506509412
  H        11.6634470491        7.1338801372        6.6314953316
  O        16.3092249384        5.8848866049        5.8274758177
  H        17.2315144289        5.5701998215        5.3517143151
  H        16.4741738775        6.9639567373        5.6924677215
  O        12.9544919502       -0.8325525102        8.0787104759
  H        12.5890701272       -0.8283548173        8.9680502719
  H        13.9743107729       -0.8641627055        8.2097294388
  O        19.5220179222        2.6784184227        9.0691911747
  H        19.4910686909        1.6327612389        9.1995316575
  H        20.4243922342        2.7924970652        9.4964143605
  O        20.2595931048        8.0985275987        5.5644584366
  H        20.4741250691        8.1095213347        4.6043574230
  H        20.1065399555        9.0621225427        5.7397822680
  O        14.6457312197        7.0327725540        2.7824129823
  H        15.3569187836        7.0502953403        2.0274553855
  H        14.3811398321        7.9991120648        2.9244439551
  O        10.9722155700        1.6036960298        8.6855275696
  H        10.1869839729        1.6216006003        9.2403704810
  H        10.5085566930        1.6380895781        7.8568505970
  O        14.1886416881        2.7174480122       11.1366731232
  H        13.9425695473        1.8155094379       11.4432387237
  H        15.0588759036        2.7702744070       11.5889825338
  O        16.0111087541        3.6183770407        9.0759239223
  H        17.0093430595        3.7807221645        9.2013446142
  H        15.6857835217        4.5025003370        9.3785705140
  O        14.3502611509        5.8787212647       11.0942451264
  H        13.9700576314        4.9221511053       11.0636342434
  H        15.2402285022        5.7810449477       11.5130177947
  O        21.4981522939        4.5743646902        9.8433188149
  H        21.2664701727        4.6246793559        8.8759787061
  H        22.4981159949        4.6545737813        9.8932597926
     166
 i =      304, time =       91.200, E =     -1044.4153406959
  C        27.9237959933        5.7116537135        6.2354704148
  O        27.8303722681        6.9771662315        6.3892458772
  O        28.9126649978        4.8210118052        6.0304082494
  C        26.5927874516        4.8094048305        6.3617560683
  H        26.5301933946        3.8872512273        5.7702658008
  H        26.6154487231        4.5874006136        7.4735779870
  C        25.4517604447        5.9008559246        6.0806388741
  H        24.5334564904        5.7911916656        6.6920559962
  H        25.8343638322        6.9633342146        6.2076761773
  C        25.2153113677        5.8339709865        4.5674951272
  H        26.2591187091        5.6711082100        4.2072389056
  C        25.1358066943        6.8655012780        3.0389937391
  O        25.2230489876        8.0953577298        2.9455029486
  O        25.2808113197        5.8254164911        2.1982798289
  C        24.4713386057        4.5584248011        4.0525470052
  H        24.5936640750        4.5978659153        2.9863183313
  H        24.9254691271        3.6754173525        4.5280741376
  C        22.9812245829        4.6595047249        4.3568291753
  H        22.6748310455        5.6885861070        4.1530242533
  C        23.0789774781        4.3804318237        5.8417264624
  O        22.0764838305        4.6413161287        6.6084991835
  O        24.0700956214        3.7581119534        6.3473176794
  C        21.8769864680        3.8779132374        3.3080533166
  H        22.3727572054        4.0064843665        2.3153181326
  H        21.8491795474        2.7687225611        3.5309307376
  C        20.5972058369        4.7593173066        3.2288236843
  H        20.3608537867        5.1526014809        4.2451886923
  C        20.9422875894        5.9216122237        2.3192168054
  O        21.6986124208        5.8453248807        1.3438405476
  O        20.2547932333        7.0211522536        2.6315300772
  C        19.0701319777        4.4945464812        2.6089107108
  H        19.0234626881        4.1807022350        1.4925221368
  H        18.6236241612        5.5392112473        2.5970327401
  C        18.2791473305        3.4936983122        3.3800065256
  H        18.7738626230        2.5535065568        3.1513993333
  C        18.3383259435        3.5998327349        4.8391118547
  O        18.2750995944        4.7567993013        5.2236094548
  O        18.7374411441        2.6720397274        5.5910184718
  C        16.7970622615        3.3522214309        3.1220124996
  H        16.8336414554        2.7103674295        2.1692262232
  H        16.3881986358        2.6270085702        3.8405513590
  C        16.1286406038        4.6481026705        2.9299723704
  H        16.6463431855        5.6535480006        3.2420399892
  C        16.0073681676        4.6899591668        1.3771604175
  O        16.3705872621        5.7824464240        0.7306067288
  O        15.7078803816        3.5607094904        0.9174975580
  C        14.8662184149        4.6123786096        3.8523342465
  H        15.1802019728        4.3796701434        4.9628714455
  H        14.6691135717        5.6728953180        4.0033881377
  C        14.5474523735        1.6646514882        3.3330358140
  O        14.7030540279        1.5988628398        2.1712108558
  O        14.4779103638        1.6007965844        4.5449665031
  C        13.7443259568        3.8688965487        3.3454987651
  H        13.5854802375        4.2389035451        2.2734966571
  C        12.3479603830        3.4279066810        3.7965620211
  H        12.1087902402        2.6523786518        3.0570714696
  H        12.2206268193        2.8023766381        4.7514848967
  C        11.4903348412        4.6310063479        3.4640998254
  H        11.6546495912        4.6292069580        2.3399716528
  C        12.0345982144        5.8403801819        4.0231690037
  O        12.8154726129        5.7662877657        5.1796034232
  O        11.8212065373        7.0156382591        3.5898565104
  C         9.9294301461        4.6188412850        3.4270803508
  H         9.5313930607        4.4945406176        4.4556754385
  H         9.6428131657        5.7056204720        3.0231435033
  C         9.2836796693        3.6191257365        2.4502180094
  H         9.6460940215        2.6487882778        2.8109215585
  C         9.9719982355        3.6929064552        0.9642834976
  O         9.5485117405        2.7111274193        0.1826304157
  O        10.9055830471        4.5707796449        0.7251512192
  C         7.7486038877        3.6087309358        2.5393113913
  H         7.4430465018        4.5102118779        2.1112850371
  H         7.2916559343        2.7388549956        1.9903703257
  C         7.1358096187        3.8038889916        3.9701222530
  H         7.6583509595        3.1269235133        4.6324524537
  C         7.2471814422        5.3247215735        4.2089484317
  O         6.9409206953        5.8285948191        3.1151308626
  O         7.6013756728        5.8284181754        5.3128316514
  C         5.6344599068        3.5010225369        4.0602573164
  H         5.1994167435        3.8978451671        3.1252289779
  H         5.2637338554        3.9707716257        4.9404589312
  C         5.2722997080        1.8574546483        4.2865894291
  H         6.0739198570        1.5451670765        3.6608375250
  C         5.5367387957        1.6502528245        5.8246088762
  O         5.7042972387        2.6694797599        6.6768859620
  O         5.6414915584        0.3974560882        6.0580477471
  C         3.8039000433        1.5952410163        3.7026923879
  H         3.9455152516        1.6001806674        2.5376291693
  H         3.6650964911        0.4476533657        3.8472344659
  C         2.6822410786        2.6638347533        3.9697393555
  H         3.1325233690        3.6327085762        3.7360876371
  C         1.4488402271        2.7245837450        2.8451069761
  O         1.7767564937        3.1514017273        1.7119278757
  O         0.2948935637        2.6070159566        3.3540912954
  C         2.2903889769        2.6311318279        5.4521062418
  H         2.2939269739        1.5797500333        5.7823329617
  H         2.8745551891        3.1439369121        6.2335073902
  H         1.1799829073        2.7552107407        5.5115540724
 Cu        19.9343194399        3.9658520356        6.9320468997
 Pb        13.3937267215        4.1968852062        6.4606464117
  O        20.7467164950        7.0383441109       10.3886243492
  H        21.1790448211        6.0619273356       10.2256744043
  H        20.7130986660        7.0183826324       11.4272428045
  O        18.2008516018        4.7653182815       10.1139135118
  H        18.8347341104        4.5025183166       10.7318892407
  H        17.9359692857        5.6797625052       10.4235348333
  O        15.1089311788        1.5794906400        7.6996203145
  H        15.0692047556        1.6979379461        8.6744672775
  H        14.9571553056        0.4353250036        7.7781154585
  O        12.3028451633        5.8378189699        8.4655661018
  H        12.2838470970        5.8076630081        9.4555987274
  H        12.3271724744        6.9414054509        8.3919848487
  O        19.0993155393        5.8874466536        7.2059290078
  H        18.1050021874        5.8107567150        7.2408917525
  H        19.1208830545        6.9456681680        6.9262716429
  O        21.2831650612        2.6533725222        6.2788918978
  H        22.2219368833        2.7563126289        6.5271006512
  H        21.1152774542        1.5830086396        6.3871478951
  O        17.4917062434        0.3923784237        4.5368205790
  H        17.5449105009       -0.6833129602        4.3620949916
  H        18.4128120359        0.4382496184        4.9499224264
  O        14.8148140200        5.8853809414        7.5757983991
  H        15.7078850927        5.7125595745        7.0693929608
  H        14.7758256850        6.9741383555        7.4781273807
  O        10.7474079411        1.5705070349        5.7946310841
  H        10.7435279759        0.4795736943        5.8811359867
  H        10.6399392669        1.6120575543        4.8207629892
  O        24.2681775874        4.6731797480        9.1491957736
  H        24.2244393916        4.5792892740        8.1760547449
  H        25.1015413294        5.1300892462        9.3251241755
  O         9.4594569269        4.5634763976        7.3033641471
  H         9.1308671282        4.4871612114        8.1927415663
  H         8.6884466127        4.7077695476        6.7261755593
  O        11.6927013127        8.1039193392        7.0345683207
  H        11.6654609229        9.0104503082        6.6556753209
  H        11.6631206332        7.1343836399        6.6350173052
  O        16.3084262136        5.8856952029        5.8264692401
  H        17.2243897902        5.5676587760        5.3477620868
  H        16.4677189541        6.9613301901        5.6890757239
  O        12.9583225698       -0.8312809577        8.0811039970
  H        12.5996693714       -0.8231150416        8.9793093216
  H        13.9811474741       -0.8640055366        8.2045836239
  O        19.5227220892        2.6784863691        9.0690605432
  H        19.4959033077        1.6321004788        9.1890129715
  H        20.4244199222        2.7935109834        9.4994142132
  O        20.2576468546        8.0988409224        5.5655355480
  H        20.4772909584        8.1131667474        4.6054759789
  H        20.1017290983        9.0640686352        5.7356847962
  O        14.6488864027        7.0342016764        2.7790475046
  H        15.3628840163        7.0490993083        2.0244033281
  H        14.3800916270        8.0043120334        2.9260898407
  O        10.9679288367        1.6024186079        8.6841989404
  H        10.1795908160        1.6220302967        9.2380679470
  H        10.5073734717        1.6388236434        7.8564771609
  O        14.1858036204        2.7163114042       11.1380567084
  H        13.9408396135        1.8103744899       11.4390967695
  H        15.0543361201        2.7761984889       11.6038035560
  O        16.0094584673        3.6171828530        9.0760544122
  H        17.0013448788        3.7851156861        9.1947059430
  H        15.6780237261        4.5020919025        9.3839249808
  O        14.3514104053        5.8801658718       11.0975445079
  H        13.9721986976        4.9247654825       11.0642158046
  H        15.2354161818        5.7824700242       11.5233516555
  O        21.4984357613        4.5795152590        9.8422759590
  H        21.2683731810        4.6256479588        8.8725711037
  H        22.4994756674        4.6641678447        9.8955514476
     166
 i =      305, time =       91.500, E =     -1044.4194844019
  C        27.9230327101        5.7088483911        6.2349816617
  O        27.8351310371        6.9782497817        6.3840323659
  O        28.9106670886        4.8201054670        6.0344912908
  C        26.5928733998        4.8092615041        6.3616967406
  H        26.5366823275        3.8929914536        5.7783415808
  H        26.6233091025        4.5807408818        7.4723445549
  C        25.4515945964        5.8996804211        6.0797760284
  H        24.5208649771        5.7910595158        6.7049692922
  H        25.8309994338        6.9655537631        6.2052413286
  C        25.2140834388        5.8347718641        4.5674610900
  H        26.2566636088        5.6672786642        4.2039828700
  C        25.1352385165        6.8679666175        3.0384040672
  O        25.2284651929        8.0941045568        2.9414827887
  O        25.2813012863        5.8260328652        2.1949913181
  C        24.4703739634        4.5594340365        4.0539271365
  H        24.5870086324        4.5926881487        2.9790759521
  H        24.9269848446        3.6761595151        4.5335064854
  C        22.9826213559        4.6602648153        4.3599180600
  H        22.6741597630        5.6922424111        4.1538899874
  C        23.0799205240        4.3810870887        5.8430896413
  O        22.0761190221        4.6412723149        6.6075245639
  O        24.0704590442        3.7585924965        6.3470231423
  C        21.8778534231        3.8795491520        3.3074754606
  H        22.3726644102        4.0052196653        2.3211168366
  H        21.8483515725        2.7700091806        3.5234725549
  C        20.5938528044        4.7601787439        3.2269873989
  H        20.3613076808        5.1623533075        4.2447578066
  C        20.9434597531        5.9209074149        2.3182844317
  O        21.6985624170        5.8463685952        1.3452145967
  O        20.2564014433        7.0179430460        2.6309308318
  C        19.0701183530        4.4955817603        2.6075729221
  H        19.0277894982        4.1802971807        1.4999362647
  H        18.6226934773        5.5352641433        2.5981057539
  C        18.2795544623        3.4931515810        3.3785323148
  H        18.7706130348        2.5498847656        3.1442174296
  C        18.3391656552        3.5981626180        4.8385979449
  O        18.2739707930        4.7552407525        5.2240970105
  O        18.7363103678        2.6693557034        5.5904036217
  C        16.8009912275        3.3567527673        3.1214302689
  H        16.8343037903        2.7173823428        2.1703531762
  H        16.3886272438        2.6325451297        3.8376891589
  C        16.1303387980        4.6476734121        2.9284155199
  H        16.6466365722        5.6543214690        3.2391891227
  C        16.0089374760        4.6897735101        1.3771340532
  O        16.3702209798        5.7816838329        0.7263182583
  O        15.7106033096        3.5603630727        0.9176823385
  C        14.8661228986        4.6099815679        3.8479201188
  H        15.1735597699        4.3707014511        4.9552504201
  H        14.6667626542        5.6727218319        4.0008587080
  C        14.5495340142        1.6642051902        3.3292308821
  O        14.7029896495        1.5959700658        2.1720787718
  O        14.4787716096        1.6000494370        4.5400411492
  C        13.7428559040        3.8699417840        3.3425781719
  H        13.5805101600        4.2390343437        2.2772476826
  C        12.3480236422        3.4252760141        3.7951729023
  H        12.1089110986        2.6514535321        3.0517747643
  H        12.2184395985        2.8051550222        4.7545116167
  C        11.4880750936        4.6309377299        3.4639558516
  H        11.6493623785        4.6248303565        2.3363056961
  C        12.0338651629        5.8393116525        4.0249800992
  O        12.8157896103        5.7636079883        5.1784916540
  O        11.8234053465        7.0151658148        3.5922658445
  C         9.9262122744        4.6197741437        3.4243362169
  H         9.5283120204        4.4938029526        4.4510638101
  H         9.6444339838        5.7063344853        3.0206372427
  C         9.2850473458        3.6178271332        2.4481235327
  H         9.6459401228        2.6448085099        2.8090091378
  C         9.9733720216        3.6904687150        0.9624647707
  O         9.5492330363        2.7119364772        0.1800132438
  O        10.9070892258        4.5695692952        0.7244795064
  C         7.7493167557        3.6072458471        2.5375866063
  H         7.4312632068        4.5147039796        2.1023222730
  H         7.2935376784        2.7345644087        1.9820709019
  C         7.1347985892        3.7975529485        3.9686945091
  H         7.6640400996        3.1176368638        4.6359408300
  C         7.2473206063        5.3223995701        4.2092999613
  O         6.9402104345        5.8282024054        3.1137691876
  O         7.6012923340        5.8279499393        5.3137092240
  C         5.6327527841        3.4998625305        4.0615074104
  H         5.1951028209        3.8900582225        3.1151926630
  H         5.2600815639        3.9630467672        4.9412139614
  C         5.2709597869        1.8545641382        4.2837226663
  H         6.0815259168        1.5470096164        3.6618333096
  C         5.5373551962        1.6481266004        5.8256576321
  O         5.7046085154        2.6720208754        6.6769302073
  O         5.6457464120        0.3967041267        6.0596231660
  C         3.8067019752        1.5958923912        3.6997549622
  H         3.9423216124        1.5988193946        2.5377815058
  H         3.6640075200        0.4546740552        3.8479805402
  C         2.6819112828        2.6651448669        3.9677900993
  H         3.1308801544        3.6399183437        3.7328504148
  C         1.4494641685        2.7227124631        2.8429328419
  O         1.7762576271        3.1488649535        1.7082988401
  O         0.2937782675        2.6050601056        3.3541129307
  C         2.2894627661        2.6302482599        5.4523988363
  H         2.2938054803        1.5836535358        5.7844552287
  H         2.8724694838        3.1502159845        6.2265891405
  H         1.1831089818        2.7589106724        5.5149715324
 Cu        19.9346858589        3.9649235313        6.9317779880
 Pb        13.3941059157        4.1985481374        6.4611513764
  O        20.7448619827        7.0384123476       10.3898872295
  H        21.1793858419        6.0706216844       10.2135094803
  H        20.7095683602        7.0168548955       11.4224948114
  O        18.1975336303        4.7601182557       10.1218645438
  H        18.8376350888        4.5051311833       10.7460911282
  H        17.9226021437        5.6822044890       10.4204208445
  O        15.1096011348        1.5826901907        7.6995377488
  H        15.0698768884        1.6967051921        8.6691397288
  H        14.9621937370        0.4270596006        7.7859744218
  O        12.3031999050        5.8400325906        8.4660763255
  H        12.2886744810        5.8037806914        9.4563096691
  H        12.3345396746        6.9399530549        8.3954373562
  O        19.0981837528        5.8881726278        7.2087305520
  H        18.0986263311        5.8068234614        7.2308187044
  H        19.1221761019        6.9497115876        6.9322054937
  O        21.2843096654        2.6544876586        6.2787083097
  H        22.2216000753        2.7501188688        6.5292871309
  H        21.1180828474        1.5808111346        6.3778452574
  O        17.4884327040        0.3932368409        4.5344769821
  H        17.5397229045       -0.6816318542        4.3666465721
  H        18.4142039153        0.4419676935        4.9439634695
  O        14.8132771841        5.8841738756        7.5792075466
  H        15.7035817766        5.7115225723        7.0639821545
  H        14.7726860785        6.9780001837        7.4764442590
  O        10.7466677091        1.5701233408        5.7988104180
  H        10.7445310516        0.4790924265        5.8770976661
  H        10.6387190120        1.6073910849        4.8233951348
  O        24.2686559215        4.6748490959        9.1470673967
  H        24.2225792442        4.5824729772        8.1776885620
  H        25.1016128500        5.1163052743        9.3285284604
  O         9.4604499614        4.5630608796        7.3047546480
  H         9.1349576359        4.4982565924        8.1936020371
  H         8.6925387562        4.7018503514        6.7335468941
  O        11.6923241346        8.1038141904        7.0362920981
  H        11.6627547265        9.0097008910        6.6604411158
  H        11.6602603654        7.1362180967        6.6373007706
  O        16.3077050377        5.8868814576        5.8255568178
  H        17.2123342211        5.5645033181        5.3443677057
  H        16.4574812701        6.9575266095        5.6855952761
  O        12.9619718472       -0.8305006048        8.0833588862
  H        12.6077296245       -0.8160442170        8.9883308204
  H        13.9879083978       -0.8641655372        8.1968817539
  O        19.5244163051        2.6785483894        9.0689005608
  H        19.5021750855        1.6311692380        9.1794545755
  H        20.4255680792        2.7963850950        9.5030216135
  O        20.2553331429        8.0990315962        5.5666470519
  H        20.4831064669        8.1186543517        4.6042195791
  H        20.0992816932        9.0671951674        5.7304867768
  O        14.6516881059        7.0359130953        2.7760428273
  H        15.3685564837        7.0470526595        2.0236665850
  H        14.3796290206        8.0094283929        2.9289947530
  O        10.9639040186        1.6015893930        8.6829627094
  H        10.1716944383        1.6247953620        9.2380961526
  H        10.5067718215        1.6374637100        7.8536004934
  O        14.1825141154        2.7152710126       11.1400388671
  H        13.9365632930        1.8039260757       11.4345483751
  H        15.0510844712        2.7822333679       11.6214609576
  O        16.0075257483        3.6165215257        9.0761108267
  H        16.9910663931        3.7880563382        9.1882123848
  H        15.6706760308        4.5018908202        9.3904608673
  O        14.3525282932        5.8812358441       11.1008089832
  H        13.9753814425        4.9287290315       11.0654777233
  H        15.2311752478        5.7835458252       11.5339185798
  O        21.4992232583        4.5850188248        9.8406557002
  H        21.2705109685        4.6275459403        8.8677754988
  H        22.4989883599        4.6742345226        9.8965589445
     166
 i =      306, time =       91.800, E =     -1044.4246705663
  C        27.9228920075        5.7065359732        6.2346820286
  O        27.8397460531        6.9804396350        6.3789514521
  O        28.9089439248        4.8185552190        6.0385970341
  C        26.5926694857        4.8093021445        6.3618236006
  H        26.5437057574        3.8988612395        5.7833553771
  H        26.6326999057        4.5749916061        7.4695335670
  C        25.4514789663        5.8981198066        6.0791751961
  H        24.5088511809        5.7907319317        6.7153893478
  H        25.8291980295        6.9676526803        6.2008730049
  C        25.2128639977        5.8361002695        4.5673312167
  H        26.2524396572        5.6650161389        4.2030420800
  C        25.1348656799        6.8707684789        3.0376899808
  O        25.2341417083        8.0926415647        2.9376273419
  O        25.2816221661        5.8264563376        2.1915168523
  C        24.4690976751        4.5603911817        4.0547507856
  H        24.5829106256        4.5872836684        2.9716170211
  H        24.9298440674        3.6757274935        4.5384130943
  C        22.9840066166        4.6611756692        4.3633193001
  H        22.6740728807        5.6952720593        4.1565122174
  C        23.0814541437        4.3814301586        5.8441361206
  O        22.0759330259        4.6415638605        6.6070053707
  O        24.0704326023        3.7592939169        6.3473286771
  C        21.8788461355        3.8802102573        3.3071894233
  H        22.3716269169        4.0035511872        2.3248447474
  H        21.8496857924        2.7694864355        3.5161252526
  C        20.5906669073        4.7608876164        3.2249947953
  H        20.3585967929        5.1681668286        4.2463901385
  C        20.9444062337        5.9200287171        2.3171535205
  O        21.6982167047        5.8472539524        1.3456572559
  O        20.2580064856        7.0144917417        2.6296175536
  C        19.0707647996        4.4968977852        2.6056974327
  H        19.0299623311        4.1831709459        1.5064889355
  H        18.6216967758        5.5321647836        2.6015826430
  C        18.2801343975        3.4922199355        3.3769561684
  H        18.7655973408        2.5468429317        3.1373290592
  C        18.3407327452        3.5960382679        4.8376981463
  O        18.2730395384        4.7532753489        5.2241843245
  O        18.7360900808        2.6676378149        5.5897854791
  C        16.8048574417        3.3618062450        3.1208691824
  H        16.8369427550        2.7237500147        2.1721120417
  H        16.3903903140        2.6401641389        3.8341809665
  C        16.1326869472        4.6474105860        2.9263092170
  H        16.6470790439        5.6542854130        3.2368727943
  C        16.0105985385        4.6892640392        1.3764730195
  O        16.3696319146        5.7809616885        0.7217351370
  O        15.7132204197        3.5596615283        0.9176920630
  C        14.8661370089        4.6076283932        3.8434584215
  H        15.1708617261        4.3653926519        4.9457821727
  H        14.6639518352        5.6728723468        3.9977017556
  C        14.5512958545        1.6630800395        3.3255042869
  O        14.7031476142        1.5931474322        2.1729395101
  O        14.4800846216        1.5993071705        4.5351539079
  C        13.7413798547        3.8703780598        3.3391152664
  H        13.5728235093        4.2411935447        2.2804305867
  C        12.3483379968        3.4228007006        3.7941453545
  H        12.1114417678        2.6522835066        3.0458694933
  H        12.2189995078        2.8047566121        4.7565906851
  C        11.4854216498        4.6302075499        3.4632423300
  H        11.6466364802        4.6219957960        2.3342742953
  C        12.0336747683        5.8384748634        4.0272258626
  O        12.8158869699        5.7609221392        5.1775330497
  O        11.8259046218        7.0151920300        3.5946566173
  C         9.9236880343        4.6204219928        3.4212119480
  H         9.5236719263        4.4936541280        4.4451957185
  H         9.6440592970        5.7047831950        3.0227380737
  C         9.2867947614        3.6165919592        2.4461191857
  H         9.6432505439        2.6393292989        2.8074333045
  C         9.9745168869        3.6883382732        0.9608716959
  O         9.5502329339        2.7132165279        0.1781168107
  O        10.9081066754        4.5686928110        0.7239548304
  C         7.7498606770        3.6056855405        2.5361851464
  H         7.4218944006        4.5200450222        2.0942851480
  H         7.2948503504        2.7300527929        1.9727166451
  C         7.1341752077        3.7911627227        3.9676246918
  H         7.6701137598        3.1058946364        4.6416281769
  C         7.2471196419        5.3202368985        4.2095936339
  O         6.9398216331        5.8280500232        3.1124390008
  O         7.6015672702        5.8279573397        5.3141799958
  C         5.6304416198        3.4982263976        4.0625875989
  H         5.1925310432        3.8814774120        3.1065824956
  H         5.2546753995        3.9576883498        4.9406015680
  C         5.2697179082        1.8499443590        4.2806877943
  H         6.0909889486        1.5454606746        3.6667458317
  C         5.5382415235        1.6460528886        5.8261763902
  O         5.7049420470        2.6742296940        6.6766868936
  O         5.6499897900        0.3958189849        6.0608987059
  C         3.8091812313        1.5962029429        3.6964079524
  H         3.9409383201        1.5967271529        2.5389992616
  H         3.6623346471        0.4587358565        3.8538301720
  C         2.6821476972        2.6658842351        3.9657563469
  H         3.1281501786        3.6466962902        3.7301707970
  C         1.4507527558        2.7204388133        2.8405419735
  O         1.7754653235        3.1465228250        1.7036080279
  O         0.2924512604        2.6030800190        3.3535766820
  C         2.2882349327        2.6290932988        5.4530810249
  H         2.2940005438        1.5860419865        5.7842785212
  H         2.8702929127        3.1554024336        6.2240632856
  H         1.1875866132        2.7604571303        5.5186948268
 Cu        19.9347457565        3.9643304707        6.9315667486
 Pb        13.3944455275        4.2001155327        6.4616890655
  O        20.7433489277        7.0387227962       10.3916603585
  H        21.1786767513        6.0802647271       10.2015656765
  H        20.7044544338        7.0148735885       11.4154631878
  O        18.1947217054        4.7545330163       10.1295275644
  H        18.8413667485        4.5087707011       10.7593932148
  H        17.9101802165        5.6828602857       10.4179566979
  O        15.1101798300        1.5860071738        7.6998807444
  H        15.0720362339        1.6957042927        8.6658967189
  H        14.9664070106        0.4235672450        7.7920812662
  O        12.3025891133        5.8418347304        8.4667051034
  H        12.2940180564        5.7992982146        9.4561173659
  H        12.3408914902        6.9384360077        8.3984264588
  O        19.0967397329        5.8889676434        7.2111534190
  H        18.0934866309        5.8020014239        7.2223360889
  H        19.1256286395        6.9511667251        6.9376817235
  O        21.2853123612        2.6551439882        6.2784036039
  H        22.2231348481        2.7406254539        6.5289501695
  H        21.1214898297        1.5811630970        6.3679915743
  O        17.4853959231        0.3938530483        4.5321138015
  H        17.5315380947       -0.6816685710        4.3687727180
  H        18.4138970370        0.4433713079        4.9378515305
  O        14.8116594584        5.8828500738        7.5819951145
  H        15.6979179312        5.7146860636        7.0584448874
  H        14.7713482067        6.9832398694        7.4748915488
  O        10.7458405640        1.5701175323        5.8025910984
  H        10.7439475810        0.4745188481        5.8759319700
  H        10.6379285032        1.6066190176        4.8275504570
  O        24.2690362794        4.6762219048        9.1452050122
  H        24.2203293309        4.5878976498        8.1797219044
  H        25.1033327878        5.1042563383        9.3299860741
  O         9.4606580727        4.5634665494        7.3065343452
  H         9.1393101255        4.5084065266        8.1961691502
  H         8.6967174554        4.6948129905        6.7403363770
  O        11.6918007289        8.1034879466        7.0384771061
  H        11.6621401846        9.0086253588        6.6637653508
  H        11.6560828865        7.1360207071        6.6360194366
  O        16.3069945228        5.8879957577        5.8241595683
  H        17.2008641282        5.5636990765        5.3424916281
  H        16.4477762519        6.9540426067        5.6825985634
  O        12.9651749810       -0.8298478245        8.0853430860
  H        12.6170883943       -0.8078009811        8.9992495770
  H        13.9954224374       -0.8629311407        8.1871758278
  O        19.5258609628        2.6781546974        9.0687387972
  H        19.5083317153        1.6326113493        9.1703620644
  H        20.4265438627        2.7963950861        9.5087439185
  O        20.2532652047        8.1000991880        5.5678428387
  H        20.4879650806        8.1234902735        4.6036868806
  H        20.0940559109        9.0707930748        5.7256132277
  O        14.6548546730        7.0374139718        2.7731729739
  H        15.3687052882        7.0443154598        2.0198034994
  H        14.3778590374        8.0188476362        2.9324994684
  O        10.9598292286        1.6003945247        8.6823458304
  H        10.1660077486        1.6286408454        9.2406938566
  H        10.5066246637        1.6351682906        7.8485179569
  O        14.1790903989        2.7144739965       11.1414456376
  H        13.9328867155        1.7978274271       11.4317356293
  H        15.0497649620        2.7909041922       11.6397631149
  O        16.0058571105        3.6159603634        9.0768509576
  H        16.9815700645        3.7939993011        9.1811769461
  H        15.6649650317        4.5016607533        9.3973598685
  O        14.3532358629        5.8821693940       11.1042547410
  H        13.9793947117        4.9339064339       11.0677670617
  H        15.2269250771        5.7845726577       11.5452447078
  O        21.4993463098        4.5900954336        9.8390722470
  H        21.2759037039        4.6273451627        8.8679783553
  H        22.4977521476        4.6846013091        9.8993669862
     166
 i =      307, time =       92.100, E =     -1044.4311015529
  C        27.9231140212        5.7040678026        6.2345261648
  O        27.8444065421        6.9826089642        6.3734571385
  O        28.9068403486        4.8165484196        6.0421164894
  C        26.5930356373        4.8093594916        6.3617776336
  H        26.5491775220        3.9046947895        5.7886120757
  H        26.6413003400        4.5708500046        7.4673686240
  C        25.4511377644        5.8968795939        6.0786157329
  H        24.5000104158        5.7921056126        6.7220347626
  H        25.8239980199        6.9726870601        6.1981931476
  C        25.2112069219        5.8364605851        4.5675560963
  H        26.2481686862        5.6636373675        4.2038335877
  C        25.1350869735        6.8742011050        3.0373195416
  O        25.2395529469        8.0914185494        2.9338350867
  O        25.2818680595        5.8265587738        2.1879855930
  C        24.4684069275        4.5619332564        4.0553436245
  H        24.5796130029        4.5811958579        2.9668464844
  H        24.9317826766        3.6744668115        4.5430526093
  C        22.9861573152        4.6623601702        4.3662747323
  H        22.6760022977        5.7006674276        4.1575528862
  C        23.0820972361        4.3817219628        5.8449764428
  O        22.0756558329        4.6418856585        6.6063658593
  O        24.0708731379        3.7598691963        6.3477680336
  C        21.8792091849        3.8811414941        3.3073941237
  H        22.3690534532        4.0018193566        2.3296403268
  H        21.8498758628        2.7687600028        3.5100184018
  C        20.5875479085        4.7612131544        3.2238367671
  H        20.3554568593        5.1775207536        4.2470707338
  C        20.9445686705        5.9192983718        2.3165712190
  O        21.6985787394        5.8479401209        1.3456408397
  O        20.2592481706        7.0109413695        2.6287087811
  C        19.0713521937        4.4986484222        2.6032527416
  H        19.0343877878        4.1899315319        1.5144367055
  H        18.6224243690        5.5289357459        2.6057396668
  C        18.2804531077        3.4910214619        3.3749801187
  H        18.7598650402        2.5450102420        3.1283537444
  C        18.3433273296        3.5944166469        4.8366885106
  O        18.2721634926        4.7509922077        5.2242581971
  O        18.7363017697        2.6658203052        5.5895903210
  C        16.8084353691        3.3663020389        3.1200652047
  H        16.8407106251        2.7297605516        2.1751145704
  H        16.3936269896        2.6508824504        3.8329112156
  C        16.1346870802        4.6469818914        2.9240995094
  H        16.6474955562        5.6549771828        3.2355044291
  C        16.0122712237        4.6888908102        1.3764384537
  O        16.3693051882        5.7801494240        0.7168424049
  O        15.7156030774        3.5590190433        0.9176198987
  C        14.8664555512        4.6049765152        3.8397341270
  H        15.1695259036        4.3597248882        4.9343686785
  H        14.6620536741        5.6740661014        3.9927634947
  C        14.5534174855        1.6610759130        3.3226413552
  O        14.7034506000        1.5901760939        2.1733522533
  O        14.4817183446        1.5985117440        4.5301545022
  C        13.7393254060        3.8708164156        3.3357467470
  H        13.5664380508        4.2425424521        2.2857114330
  C        12.3480431036        3.4204014888        3.7927713010
  H        12.1115481449        2.6537373557        3.0401607125
  H        12.2207655843        2.8065523600        4.7588288192
  C        11.4826804654        4.6298672113        3.4629418519
  H        11.6429711332        4.6185945860        2.3328102718
  C        12.0346330820        5.8381165775        4.0294310726
  O        12.8164947935        5.7589021512        5.1767975829
  O        11.8283546704        7.0153189610        3.5971754882
  C         9.9210318064        4.6209693182        3.4182220844
  H         9.5173912886        4.4948064295        4.4377585991
  H         9.6432515775        5.7024339640        3.0265417296
  C         9.2878887255        3.6157418227        2.4439894125
  H         9.6419654762        2.6320025493        2.8061935528
  C         9.9758647954        3.6872182387        0.9586861335
  O         9.5514936746        2.7151281559        0.1762472761
  O        10.9086376744        4.5680274944        0.7230114336
  C         7.7495132524        3.6044001968        2.5347501295
  H         7.4137150650        4.5275182039        2.0865777824
  H         7.2961558300        2.7273141109        1.9665136990
  C         7.1340844486        3.7847719912        3.9679343577
  H         7.6756295736        3.0962645497        4.6472195941
  C         7.2472102702        5.3175547023        4.2102500503
  O         6.9396431443        5.8282723556        3.1114868169
  O         7.6019583146        5.8275445449        5.3149295232
  C         5.6281551780        3.4966592262        4.0631757554
  H         5.1903266633        3.8720255652        3.1010168618
  H         5.2477067419        3.9521913613        4.9396029197
  C         5.2681942528        1.8452428211        4.2780755696
  H         6.0988399246        1.5437237535        3.6723092762
  C         5.5392539108        1.6440213673        5.8270970756
  O         5.7051687822        2.6759992251        6.6760821650
  O         5.6542533474        0.3950738466        6.0617898062
  C         3.8113710812        1.5966936547        3.6933017562
  H         3.9388905222        1.5971547845        2.5415244039
  H         3.6613730501        0.4640407458        3.8594565131
  C         2.6826414326        2.6668727549        3.9643742109
  H         3.1260908338        3.6519247321        3.7297332273
  C         1.4519740312        2.7180445204        2.8374420219
  O         1.7745698810        3.1444790476        1.6994925882
  O         0.2909076569        2.6005851461        3.3530531169
  C         2.2866787204        2.6283372793        5.4535432064
  H         2.2992197291        1.5866486651        5.7850855256
  H         2.8664080646        3.1600362477        6.2220277539
  H         1.1932159873        2.7640950233        5.5218334476
 Cu        19.9344695685        3.9635600035        6.9310206257
 Pb        13.3948762780        4.2016952106        6.4622264147
  O        20.7423099314        7.0385390924       10.3937180857
  H        21.1780587038        6.0884256240       10.1901446091
  H        20.6974407854        7.0118417557       11.4069598421
  O        18.1918696504        4.7494376971       10.1365728016
  H        18.8496469073        4.5119761984       10.7772835361
  H        17.8978227988        5.6847802408       10.4140985828
  O        15.1105816650        1.5889264964        7.7001778988
  H        15.0743532002        1.6975785008        8.6623660401
  H        14.9696815371        0.4238011643        7.7949952483
  O        12.3020829377        5.8435900455        8.4671250127
  H        12.2982647107        5.7938858887        9.4542640752
  H        12.3495500142        6.9387929268        8.4014376476
  O        19.0947589486        5.8896095812        7.2133880148
  H        18.0867777152        5.7956816347        7.2116128073
  H        19.1307290017        6.9492086024        6.9439609099
  O        21.2869162412        2.6561741085        6.2772093492
  H        22.2245486049        2.7319884234        6.5285400680
  H        21.1295690378        1.5831264887        6.3563557436
  O        17.4821839207        0.3948547066        4.5300260408
  H        17.5207462534       -0.6808132321        4.3681729859
  H        18.4148577656        0.4434175796        4.9320468725
  O        14.8102191383        5.8815131704        7.5846119406
  H        15.6916423751        5.7199191182        7.0536110711
  H        14.7674928954        6.9848817804        7.4749311610
  O        10.7451164908        1.5703228303        5.8065986645
  H        10.7425031722        0.4708791713        5.8729168036
  H        10.6381486677        1.6068748772        4.8296541146
  O        24.2695167500        4.6774970452        9.1437100610
  H        24.2200175805        4.5922057540        8.1831277089
  H        25.1043132960        5.0920777177        9.3311497651
  O         9.4609560488        4.5640008605        7.3082848714
  H         9.1428383329        4.5191642914        8.1986340152
  H         8.6978669355        4.6857699018        6.7466624234
  O        11.6911722994        8.1032069341        7.0409338602
  H        11.6629683554        9.0088240446        6.6681495612
  H        11.6532533831        7.1353185860        6.6352840340
  O        16.3060450683        5.8889568880        5.8232502973
  H        17.1913603896        5.5629781209        5.3417252284
  H        16.4377959262        6.9481347420        5.6824191438
  O        12.9682880868       -0.8288331524        8.0881878444
  H        12.6247705732       -0.7991582830        9.0126469454
  H        14.0011184110       -0.8600088842        8.1770496799
  O        19.5271802573        2.6779582863        9.0684488644
  H        19.5166312519        1.6346844435        9.1613398812
  H        20.4257280458        2.7967228127        9.5107701186
  O        20.2511148710        8.1007588528        5.5692126398
  H        20.4920783324        8.1282614123        4.6032114694
  H        20.0889618919        9.0743087625        5.7220741096
  O        14.6577095070        7.0390579908        2.7703310238
  H        15.3669143062        7.0397199958        2.0163662375
  H        14.3770120958        8.0279359775        2.9337916177
  O        10.9555131757        1.5986138765        8.6818751713
  H        10.1606596590        1.6324414105        9.2417499846
  H        10.5036100076        1.6348163642        7.8404610545
  O        14.1756000650        2.7136721067       11.1432932990
  H        13.9296253330        1.7930784834       11.4279406193
  H        15.0467143565        2.7997414741       11.6564652701
  O        16.0042491953        3.6157491210        9.0782919104
  H        16.9725711225        3.7976707879        9.1743341074
  H        15.6598491412        4.5007451298        9.4035049525
  O        14.3538572030        5.8824879037       11.1075242388
  H        13.9829439927        4.9380951709       11.0685573159
  H        15.2249290235        5.7860716921       11.5557373649
  O        21.4999913055        4.5946026692        9.8368232564
  H        21.2837035364        4.6267586115        8.8686871241
  H        22.4969291742        4.6942772944        9.9023902542
     166
 i =      308, time =       92.400, E =     -1044.4375825493
  C        27.9232457966        5.7003316213        6.2349578547
  O        27.8488006774        6.9843881409        6.3680361253
  O        28.9042353120        4.8149544544        6.0457842709
  C        26.5930953697        4.8093928233        6.3612576763
  H        26.5563972706        3.9089561034        5.7934176863
  H        26.6487071437        4.5663011438        7.4625626669
  C        25.4510980771        5.8955127372        6.0777544622
  H        24.4938816323        5.7941597063        6.7291201068
  H        25.8209767794        6.9782960938        6.1970412091
  C        25.2100209869        5.8361755662        4.5676821783
  H        26.2445246998        5.6624553448        4.2050264212
  C        25.1354081441        6.8772974588        3.0370431227
  O        25.2444510795        8.0905130087        2.9301121793
  O        25.2816535835        5.8268476256        2.1842060450
  C        24.4680574125        4.5634884897        4.0560528647
  H        24.5765099467        4.5750545801        2.9649264134
  H        24.9329843083        3.6718027395        4.5471794262
  C        22.9878198605        4.6640593463        4.3696665490
  H        22.6778600526        5.7069390317        4.1597680831
  C        23.0829924868        4.3822418481        5.8456367211
  O        22.0751739743        4.6419792628        6.6058697466
  O        24.0718859704        3.7605576503        6.3478907308
  C        21.8798909353        3.8819963558        3.3081388327
  H        22.3683044330        4.0002951240        2.3358840326
  H        21.8516991917        2.7664038049        3.5061119247
  C        20.5847222962        4.7612008587        3.2225312075
  H        20.3529751759        5.1853857961        4.2491909315
  C        20.9450940166        5.9183387431        2.3161935401
  O        21.6992248011        5.8486077231        1.3453880319
  O        20.2597982473        7.0079198428        2.6272002982
  C        19.0718286928        4.4999404186        2.6016047380
  H        19.0414757565        4.1935851350        1.5261432865
  H        18.6218732887        5.5292488008        2.6102056221
  C        18.2808166467        3.4895963049        3.3726698638
  H        18.7571664923        2.5434769513        3.1190960719
  C        18.3464989290        3.5924143805        4.8360784657
  O        18.2715326543        4.7495518560        5.2246261238
  O        18.7368567312        2.6644452382        5.5893378216
  C        16.8114240471        3.3703635801        3.1188915702
  H        16.8455980148        2.7382952613        2.1771520557
  H        16.3974154613        2.6617985016        3.8317273636
  C        16.1367963895        4.6470172288        2.9219792794
  H        16.6451772014        5.6558568362        3.2354624321
  C        16.0142635189        4.6875773812        1.3763471476
  O        16.3689590857        5.7791109273        0.7121776978
  O        15.7179345970        3.5583338185        0.9175729260
  C        14.8668934188        4.6019720279        3.8360231690
  H        15.1688809370        4.3545275799        4.9222946400
  H        14.6608006256        5.6764366475        3.9883927785
  C        14.5553411443        1.6595459957        3.3203856524
  O        14.7031837511        1.5871498928        2.1734734673
  O        14.4829224080        1.5975191691        4.5247518834
  C        13.7368354264        3.8711714010        3.3324219756
  H        13.5606775852        4.2473954445        2.2939836963
  C        12.3479778249        3.4173716238        3.7905598478
  H        12.1117358327        2.6559983341        3.0336077223
  H        12.2204508415        2.8088323811        4.7609641267
  C        11.4800933143        4.6297050526        3.4625219415
  H        11.6359132065        4.6178756294        2.3317947305
  C        12.0358146224        5.8379385607        4.0319584639
  O        12.8171849204        5.7576648397        5.1764291601
  O        11.8306772584        7.0153198165        3.5996298227
  C         9.9184941359        4.6211957157        3.4151927093
  H         9.5086702337        4.4976854369        4.4318889535
  H         9.6418342847        5.7008837646        3.0300829789
  C         9.2887301711        3.6149882713        2.4418955236
  H         9.6401857851        2.6271164128        2.8044808322
  C         9.9768557042        3.6857543599        0.9554860756
  O         9.5521304471        2.7173539813        0.1743363928
  O        10.9100700743        4.5671192870        0.7225913052
  C         7.7501530147        3.6024901633        2.5336829117
  H         7.4048338457        4.5349167802        2.0783299930
  H         7.2982951774        2.7236558253        1.9600187310
  C         7.1338087879        3.7785931504        3.9691400708
  H         7.6786450296        3.0868409839        4.6526336778
  C         7.2477684801        5.3149731653        4.2112713924
  O         6.9394956738        5.8293377563        3.1104053580
  O         7.6018579345        5.8274972660        5.3157876478
  C         5.6260541226        3.4952869000        4.0627484995
  H         5.1889329918        3.8622991798        3.0967746166
  H         5.2387348882        3.9477645444        4.9407062027
  C         5.2667881285        1.8401236994        4.2754449552
  H         6.1067070980        1.5411273785        3.6772406909
  C         5.5403389930        1.6420342885        5.8285200512
  O         5.7054580263        2.6779181402        6.6754155051
  O         5.6587920059        0.3943247907        6.0630745763
  C         3.8140134291        1.5972425425        3.6896875785
  H         3.9379100032        1.5962057365        2.5462505664
  H         3.6609556708        0.4662358983        3.8647751677
  C         2.6829078435        2.6679381012        3.9635349038
  H         3.1238063566        3.6566014456        3.7286088903
  C         1.4530128532        2.7145692811        2.8342774719
  O         1.7739515623        3.1421451523        1.6953655831
  O         0.2896072676        2.5976341049        3.3528217089
  C         2.2857793406        2.6275914945        5.4547598224
  H         2.3041349805        1.5887286431        5.7868806740
  H         2.8628024728        3.1648542107        6.2191732700
  H         1.1976776832        2.7671623894        5.5251504808
 Cu        19.9343116834        3.9627608350        6.9304042791
 Pb        13.3953329710        4.2033669757        6.4627888140
  O        20.7413419902        7.0382093505       10.3954029714
  H        21.1777521497        6.0961330559       10.1774164993
  H        20.6905113283        7.0070049385       11.3995967814
  O        18.1893237202        4.7442195329       10.1439902078
  H        18.8579312772        4.5155196100       10.7981848574
  H        17.8901816618        5.6840124698       10.4091114259
  O        15.1110437909        1.5913406530        7.7003192549
  H        15.0767659192        1.7017674029        8.6604658539
  H        14.9709065817        0.4277219994        7.7979009351
  O        12.3011882421        5.8451375814        8.4670545709
  H        12.3017171714        5.7873640378        9.4539859743
  H        12.3566476826        6.9415319432        8.4038559400
  O        19.0921402571        5.8904291330        7.2161031844
  H        18.0813985053        5.7898229590        7.2031928856
  H        19.1371048034        6.9475298080        6.9533969018
  O        21.2882178016        2.6566932420        6.2758074259
  H        22.2258893615        2.7235386350        6.5307443342
  H        21.1361482898        1.5884254213        6.3442976245
  O        17.4787469408        0.3954151368        4.5282978015
  H        17.5117918669       -0.6835346306        4.3677358929
  H        18.4162131699        0.4419606046        4.9252464855
  O        14.8086835108        5.8805291835        7.5873330863
  H        15.6819095666        5.7280620320        7.0521024190
  H        14.7615703428        6.9836011974        7.4755274043
  O        10.7439510618        1.5700873646        5.8103070137
  H        10.7425343432        0.4646000423        5.8700071820
  H        10.6378084184        1.6069019684        4.8302826972
  O        24.2709677385        4.6787203132        9.1421193425
  H        24.2218223510        4.5933243771        8.1847340769
  H        25.1075298418        5.0824678702        9.3315753260
  O         9.4611699100        4.5649209221        7.3107529692
  H         9.1457150546        4.5286669421        8.2049394295
  H         8.6983751798        4.6787543541        6.7515633426
  O        11.6900499145        8.1030401349        7.0434683766
  H        11.6629476542        9.0049071529        6.6700773126
  H        11.6488184751        7.1373308667        6.6336908824
  O        16.3051209666        5.8894829910        5.8228595671
  H        17.1835532731        5.5627077137        5.3414279947
  H        16.4283519203        6.9403256339        5.6821536728
  O        12.9726112457       -0.8278405107        8.0906205130
  H        12.6334059717       -0.7946619423        9.0256707155
  H        14.0069090313       -0.8551487068        8.1686774290
  O        19.5284432820        2.6771136158        9.0678933852
  H        19.5249741499        1.6393429875        9.1532916828
  H        20.4243244662        2.7985068990        9.5108570428
  O        20.2498181343        8.1013976410        5.5705006445
  H        20.4944714514        8.1300416146        4.6016052368
  H        20.0837200664        9.0761527809        5.7182577977
  O        14.6600804756        7.0403903946        2.7670357386
  H        15.3687490253        7.0357051779        2.0124516014
  H        14.3761454277        8.0360319783        2.9366361798
  O        10.9511449200        1.5967049284        8.6813685974
  H        10.1572271754        1.6360095752        9.2418977042
  H        10.5005836884        1.6360214904        7.8309296250
  O        14.1721545104        2.7132626987       11.1448582675
  H        13.9291681471        1.7877817348       11.4252289477
  H        15.0437711341        2.8072618191       11.6718899463
  O        16.0025806426        3.6160960093        9.0801823513
  H        16.9636704571        3.8014970977        9.1692160332
  H        15.6541905475        4.5008669914        9.4088559546
  O        14.3540743424        5.8827226134       11.1108101967
  H        13.9867906824        4.9424654255       11.0691994593
  H        15.2229515052        5.7866087676       11.5646176143
  O        21.5002406770        4.5992747585        9.8349869976
  H        21.2904715460        4.6275100746        8.8697974505
  H        22.4956986853        4.7037709993        9.9028312613
     166
 i =      309, time =       92.700, E =     -1044.4446531400
  C        27.9232428783        5.6964909906        6.2349793721
  O        27.8532860289        6.9859697363        6.3627804507
  O        28.9012056830        4.8136813164        6.0498581355
  C        26.5929763494        4.8090427333        6.3599678079
  H        26.5639068245        3.9114440080        5.7953370838
  H        26.6560771814        4.5608743785        7.4570128509
  C        25.4507487900        5.8941792930        6.0771559977
  H        24.4906220710        5.7976243612        6.7332231991
  H        25.8174915662        6.9832382380        6.1984934900
  C        25.2096765429        5.8346866630        4.5675816621
  H        26.2431256764        5.6623520399        4.2043028818
  C        25.1363321652        6.8804248549        3.0372596970
  O        25.2487010586        8.0899259176        2.9261776251
  O        25.2817048953        5.8276677151        2.1809886180
  C        24.4673367263        4.5659887022        4.0570063113
  H        24.5721082879        4.5699353271        2.9617306868
  H        24.9343836778        3.6700101100        4.5480425157
  C        22.9899285662        4.6655144886        4.3729114266
  H        22.6818534948        5.7132734894        4.1624761159
  C        23.0832367900        4.3825804871        5.8464726502
  O        22.0760048293        4.6415186286        6.6053572959
  O        24.0728808019        3.7617194900        6.3486251733
  C        21.8799799536        3.8832846096        3.3096673607
  H        22.3670470044        3.9989499335        2.3435774376
  H        21.8513522431        2.7638749983        3.5041944799
  C        20.5814856453        4.7616114578        3.2211301258
  H        20.3513647463        5.1925042970        4.2505536273
  C        20.9446579928        5.9177842895        2.3157811959
  O        21.7002751367        5.8484232686        1.3450762301
  O        20.2602389258        7.0044211208        2.6259369494
  C        19.0725522347        4.5008461862        2.6001273032
  H        19.0475963464        4.1980041384        1.5386864371
  H        18.6218867013        5.5298756214        2.6132053070
  C        18.2814575698        3.4887554214        3.3700594386
  H        18.7577073171        2.5431586338        3.1125136196
  C        18.3500587348        3.5906870981        4.8361152581
  O        18.2705653415        4.7478420173        5.2252190662
  O        18.7372584371        2.6630061553        5.5888236263
  C        16.8147202875        3.3743178731        3.1182215013
  H        16.8523531896        2.7480077371        2.1807798067
  H        16.3991980836        2.6752147645        3.8303294921
  C        16.1386409848        4.6471552846        2.9193266204
  H        16.6442984223        5.6569613278        3.2363773716
  C        16.0168598496        4.6863058746        1.3763235834
  O        16.3691514496        5.7773894818        0.7080143425
  O        15.7200511378        3.5579878009        0.9173715445
  C        14.8674227517        4.5996167080        3.8320145364
  H        15.1691744266        4.3484854589        4.9097069144
  H        14.6584596995        5.6778415557        3.9873463110
  C        14.5565584896        1.6578616024        3.3190557093
  O        14.7034100382        1.5845040093        2.1738372536
  O        14.4836639516        1.5969066590        4.5190797185
  C        13.7343015065        3.8713072998        3.3290741511
  H        13.5564657357        4.2531774891        2.3019383565
  C        12.3482894290        3.4146140537        3.7876080401
  H        12.1111835490        2.6582833260        3.0286311272
  H        12.2219814047        2.8101790344        4.7651551716
  C        11.4783297419        4.6296171622        3.4625556210
  H        11.6304884589        4.6179204334        2.3313317948
  C        12.0370143241        5.8372099563        4.0343302915
  O        12.8179092132        5.7558606283        5.1758237866
  O        11.8329989798        7.0160289580        3.6014854430
  C         9.9162557068        4.6204313192        3.4120485919
  H         9.5002090097        4.5014307661        4.4262010956
  H         9.6374167258        5.6981086222        3.0349174251
  C         9.2896219912        3.6147250081        2.4399994952
  H         9.6390659476        2.6233437323        2.8020868373
  C         9.9776558021        3.6846703776        0.9528139013
  O         9.5522451958        2.7193773192        0.1730873600
  O        10.9107311877        4.5660655459        0.7229233247
  C         7.7505729510        3.6005569558        2.5321540578
  H         7.3937214678        4.5452231170        2.0700913591
  H         7.3014630172        2.7219408275        1.9555716173
  C         7.1337824918        3.7722881365        3.9699282415
  H         7.6831476445        3.0791507734        4.6570141878
  C         7.2480416557        5.3127574576        4.2119277525
  O         6.9395816475        5.8311921104        3.1097089761
  O         7.6018769089        5.8271415499        5.3165207148
  C         5.6239454187        3.4939152263        4.0622089373
  H         5.1885683395        3.8530783971        3.0944950330
  H         5.2304510190        3.9417398494        4.9443588823
  C         5.2663136512        1.8352812417        4.2735263528
  H         6.1151677202        1.5382695251        3.6816814921
  C         5.5410336882        1.6401948827        5.8291071435
  O         5.7055644417        2.6792953078        6.6747795354
  O         5.6633653954        0.3938325298        6.0642426021
  C         3.8169027452        1.5974895042        3.6857692195
  H         3.9390465489        1.5979649490        2.5529304026
  H         3.6598000926        0.4683923017        3.8707186785
  C         2.6835349670        2.6687622412        3.9623116189
  H         3.1197435949        3.6622182125        3.7302318060
  C         1.4543181490        2.7113629480        2.8312707228
  O         1.7732495880        3.1398585207        1.6913071007
  O         0.2885745421        2.5948524872        3.3528827481
  C         2.2847097924        2.6270412059        5.4560373887
  H         2.3094083378        1.5893299399        5.7885369975
  H         2.8603603042        3.1715463629        6.2167171674
  H         1.2022025916        2.7726757477        5.5284565019
 Cu        19.9342668243        3.9620831424        6.9295730517
 Pb        13.3956461374        4.2051023669        6.4633697617
  O        20.7406949199        7.0380995992       10.3973610446
  H        21.1773299989        6.1066386543       10.1671576305
  H        20.6813621472        7.0036711811       11.3948371037
  O        18.1869656302        4.7382741562       10.1510955129
  H        18.8663134573        4.5220639232       10.8187662338
  H        17.8841868518        5.6815470962       10.4054129312
  O        15.1115938813        1.5937034927        7.7007548420
  H        15.0805994578        1.7055675110        8.6612795837
  H        14.9694151800        0.4371422162        7.7997459538
  O        12.3009023393        5.8462752966        8.4671896245
  H        12.3074446655        5.7799524835        9.4532755844
  H        12.3594883955        6.9436058470        8.4057257729
  O        19.0891602108        5.8911060446        7.2195437397
  H        18.0784544260        5.7864615924        7.1937406453
  H        19.1424443675        6.9470365778        6.9632347247
  O        21.2895836689        2.6569533665        6.2749430386
  H        22.2270241523        2.7157123167        6.5342391924
  H        21.1409632574        1.5965902287        6.3303710935
  O        17.4754481763        0.3949832311        4.5264547075
  H        17.5034011582       -0.6879540534        4.3676874446
  H        18.4188890072        0.4390906568        4.9205896383
  O        14.8067361591        5.8795798992        7.5905096396
  H        15.6730764391        5.7359366844        7.0526782293
  H        14.7569175235        6.9782013734        7.4763189112
  O        10.7425490426        1.5693733130        5.8141005844
  H        10.7432109582        0.4608762976        5.8678806899
  H        10.6386519828        1.6058722043        4.8305476967
  O        24.2722947368        4.6798743231        9.1406777691
  H        24.2229655817        4.5932278301        8.1851094312
  H        25.1133268977        5.0745694630        9.3331268954
  O         9.4621042311        4.5659819258        7.3130871360
  H         9.1480769582        4.5381880820        8.2100120431
  H         8.6959883638        4.6709364710        6.7532018420
  O        11.6886682852        8.1030947156        7.0463756114
  H        11.6609441854        9.0017019070        6.6717654190
  H        11.6443407348        7.1377236312        6.6355014104
  O        16.3047892308        5.8897807173        5.8223255514
  H        17.1756695001        5.5646505864        5.3419281563
  H        16.4163721340        6.9306528234        5.6823335598
  O        12.9767115119       -0.8262636888        8.0932659267
  H        12.6423363691       -0.7930860786        9.0405091901
  H        14.0103134609       -0.8507398553        8.1609568692
  O        19.5299807304        2.6765144664        9.0674820692
  H        19.5321060367        1.6434251670        9.1454301598
  H        20.4250372121        2.7990161103        9.5106139605
  O        20.2486294670        8.1028155151        5.5717844511
  H        20.4978236745        8.1317147493        4.6001865267
  H        20.0810584388        9.0781234052        5.7148698209
  O        14.6621465827        7.0419921277        2.7633571326
  H        15.3714222531        7.0306716450        2.0062568357
  H        14.3772961624        8.0429159035        2.9389584876
  O        10.9472453813        1.5950776959        8.6810275907
  H        10.1555079049        1.6391797504        9.2458802395
  H        10.4985455068        1.6376569284        7.8178142171
  O        14.1686518918        2.7128404919       11.1460885749
  H        13.9287548527        1.7837846426       11.4214195595
  H        15.0433821031        2.8141120589       11.6871829815
  O        16.0012150083        3.6170607012        9.0822681254
  H        16.9561499271        3.8041260839        9.1639285266
  H        15.6472348356        4.4999276092        9.4155833657
  O        14.3546267523        5.8827113930       11.1134970724
  H        13.9908052007        4.9482312164       11.0708968967
  H        15.2209313814        5.7875711591       11.5748471024
  O        21.5008551432        4.6038814601        9.8333477322
  H        21.2980447407        4.6291802121        8.8723726538
  H        22.4944146547        4.7128695838        9.9027372613
     166
 i =      310, time =       93.000, E =     -1044.4500857972
  C        27.9233930389        5.6929094801        6.2354895903
  O        27.8580893867        6.9873755241        6.3572822621
  O        28.8982329321        4.8119872957        6.0544244793
  C        26.5927537147        4.8089643857        6.3592824425
  H        26.5704839953        3.9122495304        5.7962739676
  H        26.6648170080        4.5545889853        7.4518641743
  C        25.4511992627        5.8926670140        6.0769390171
  H        24.4895582648        5.8000078743        6.7340901584
  H        25.8152516252        6.9851923805        6.2009701617
  C        25.2093798327        5.8328943713        4.5674756207
  H        26.2383932784        5.6616890652        4.2016820027
  C        25.1376204500        6.8843015125        3.0366582708
  O        25.2528331338        8.0895482237        2.9225527628
  O        25.2820255877        5.8288379186        2.1775401961
  C        24.4667225082        4.5679102265        4.0578687379
  H        24.5670748630        4.5658754235        2.9609905400
  H        24.9362659619        3.6713991192        4.5494103117
  C        22.9914591493        4.6664097028        4.3758801185
  H        22.6869464132        5.7210198168        4.1644990393
  C        23.0835729411        4.3826876684        5.8474370124
  O        22.0767568108        4.6410946058        6.6039284555
  O        24.0740057579        3.7627817847        6.3488485474
  C        21.8802841766        3.8843504320        3.3110171898
  H        22.3632123261        3.9998198324        2.3481468083
  H        21.8477830020        2.7617941218        3.5031234417
  C        20.5793246026        4.7615254552        3.2197541425
  H        20.3516219878        5.1998014499        4.2532310227
  C        20.9438380836        5.9170092391        2.3161518948
  O        21.7010603599        5.8480823628        1.3452068757
  O        20.2605229249        7.0007781737        2.6247291041
  C        19.0739678820        4.5014262335        2.5988591990
  H        19.0541791285        4.2013912339        1.5501456717
  H        18.6205969858        5.5321834751        2.6148690267
  C        18.2817103234        3.4881405807        3.3677294133
  H        18.7549558025        2.5433168926        3.1067122228
  C        18.3532537396        3.5891733105        4.8360511431
  O        18.2693104204        4.7467670612        5.2252836322
  O        18.7370817372        2.6614532535        5.5890496980
  C        16.8178512496        3.3778146683        3.1183031030
  H        16.8591034702        2.7556736240        2.1831028428
  H        16.4011417248        2.6904589460        3.8292431077
  C        16.1403195851        4.6477488472        2.9176141683
  H        16.6408280533        5.6589833215        3.2370332409
  C        16.0186419630        4.6854811685        1.3760223574
  O        16.3688874785        5.7750941202        0.7035371082
  O        15.7223820427        3.5579511633        0.9178055039
  C        14.8676824508        4.5972819344        3.8285490320
  H        15.1686834213        4.3428512112        4.8956878452
  H        14.6548130808        5.6804190985        3.9865258466
  C        14.5575734693        1.6555475345        3.3179696202
  O        14.7040615649        1.5828336744        2.1742818254
  O        14.4843621429        1.5962192953        4.5132574814
  C        13.7316344477        3.8719650304        3.3258889190
  H        13.5536691073        4.2569729717        2.3105280429
  C        12.3488370806        3.4114379365        3.7845620710
  H        12.1102132670        2.6604576368        3.0244788548
  H        12.2220190691        2.8138168104        4.7678288426
  C        11.4762374678        4.6295137351        3.4620804630
  H        11.6252449503        4.6188512502        2.3306779693
  C        12.0378489561        5.8362307266        4.0363372145
  O        12.8185889347        5.7532050590        5.1754039030
  O        11.8353786058        7.0162745254        3.6030864494
  C         9.9147112706        4.6192591626        3.4088301340
  H         9.4918064529        4.5064533451        4.4183746160
  H         9.6358031891        5.6962627049        3.0386855282
  C         9.2915826942        3.6148919771        2.4389927220
  H         9.6366185608        2.6181777020        2.7986834340
  C         9.9777727351        3.6834362981        0.9500333305
  O         9.5521999182        2.7218543608        0.1722804823
  O        10.9112465291        4.5648040528        0.7231354316
  C         7.7510862587        3.5993896145        2.5303418705
  H         7.3820891250        4.5549650950        2.0623097024
  H         7.3050669366        2.7209492654        1.9536481554
  C         7.1335674195        3.7661661040        3.9699760752
  H         7.6865391788        3.0740580373        4.6638301184
  C         7.2479059302        5.3110381890        4.2127535948
  O         6.9396269165        5.8329296967        3.1091166798
  O         7.6018062071        5.8277033210        5.3176105171
  C         5.6221907664        3.4921168799        4.0614698993
  H         5.1845830501        3.8434015536        3.0932368266
  H         5.2243818080        3.9376876376        4.9455702365
  C         5.2650023865        1.8302052437        4.2721219425
  H         6.1241501447        1.5351863092        3.6849084497
  C         5.5412014857        1.6385662665        5.8302903109
  O         5.7056000337        2.6809916104        6.6737441605
  O         5.6678624532        0.3931217198        6.0657885803
  C         3.8199251031        1.5972451494        3.6817671420
  H         3.9407090273        1.5986847298        2.5584781483
  H         3.6546313082        0.4701675711        3.8774367160
  C         2.6839593890        2.6691742976        3.9613358105
  H         3.1166991015        3.6664789374        3.7300763921
  C         1.4546741121        2.7083659759        2.8284238318
  O         1.7722526912        3.1372933276        1.6878074160
  O         0.2874134359        2.5923897807        3.3524910883
  C         2.2842854877        2.6267170734        5.4574719856
  H         2.3124654737        1.5883358540        5.7905692133
  H         2.8569624109        3.1777519483        6.2135268515
  H         1.2059363575        2.7752060127        5.5323204126
 Cu        19.9343427529        3.9616335438        6.9290867709
 Pb        13.3959893743        4.2069429773        6.4640935028
  O        20.7403426237        7.0375808457       10.3993268162
  H        21.1749336609        6.1179675491       10.1583973533
  H        20.6734503198        7.0016454484       11.3901831850
  O        18.1834465285        4.7321723111       10.1585417683
  H        18.8760474926        4.5280950871       10.8375902096
  H        17.8779970634        5.6821030297       10.4022900517
  O        15.1116373294        1.5952984855        7.7009799420
  H        15.0836567481        1.7071441329        8.6637930052
  H        14.9697578428        0.4479591529        7.8019325434
  O        12.3000226350        5.8476569437        8.4673758564
  H        12.3104547535        5.7740348502        9.4514488554
  H        12.3612699519        6.9469676309        8.4043836084
  O        19.0865644425        5.8920908870        7.2224017601
  H        18.0778959292        5.7851646214        7.1861881052
  H        19.1454533843        6.9441907782        6.9726710152
  O        21.2903679490        2.6566142090        6.2742599795
  H        22.2299969750        2.7101252949        6.5364194889
  H        21.1463327587        1.6064892090        6.3153719051
  O        17.4715720766        0.3946757893        4.5250583095
  H        17.4978150053       -0.6947359798        4.3675161392
  H        18.4215125543        0.4366580588        4.9149759383
  O        14.8044093005        5.8784403075        7.5937250906
  H        15.6638289270        5.7446311820        7.0523902955
  H        14.7542721773        6.9721378341        7.4769634345
  O        10.7411732874        1.5685921963        5.8180372607
  H        10.7426261867        0.4579655324        5.8649669045
  H        10.6363498514        1.6046938622        4.8287654296
  O        24.2735277718        4.6807689716        9.1390094923
  H        24.2246743428        4.5917323853        8.1882860952
  H        25.1194303422        5.0670815509        9.3342416631
  O         9.4629077520        4.5662500157        7.3148873292
  H         9.1502489160        4.5482932321        8.2151945493
  H         8.6916555389        4.6650790872        6.7578848545
  O        11.6878378174        8.1038155201        7.0496758768
  H        11.6576061611        9.0007474043        6.6721773836
  H        11.6398350177        7.1343365323        6.6400472737
  O        16.3049159059        5.8901543440        5.8213559198
  H        17.1686943982        5.5696263288        5.3432848014
  H        16.4061157599        6.9195598769        5.6831151953
  O        12.9807905305       -0.8252105969        8.0957494656
  H        12.6507422044       -0.7946246582        9.0575909670
  H        14.0122640066       -0.8454534130        8.1534342938
  O        19.5314037351        2.6751422751        9.0673701538
  H        19.5376970201        1.6459607816        9.1366109307
  H        20.4250400396        2.8023167382        9.5103668252
  O        20.2474027792        8.1040892670        5.5729271208
  H        20.5018566514        8.1328038026        4.6002977486
  H        20.0784033885        9.0796345493        5.7116425105
  O        14.6640039970        7.0437226081        2.7597132916
  H        15.3727549996        7.0258350458        2.0015380981
  H        14.3807211437        8.0481617268        2.9384450872
  O        10.9433117585        1.5938884564        8.6809818595
  H        10.1522555533        1.6399718610        9.2505849905
  H        10.4980361994        1.6387790232        7.8033829761
  O        14.1650959232        2.7121812984       11.1473593795
  H        13.9273184006        1.7765708769       11.4157527498
  H        15.0409082933        2.8214959520       11.7011811050
  O        15.9997945532        3.6184069514        9.0843707125
  H        16.9499169550        3.8053513641        9.1583626765
  H        15.6409794713        4.4988868723        9.4225909825
  O        14.3553331367        5.8823930461       11.1161781958
  H        13.9951854139        4.9546898513       11.0730521443
  H        15.2207034081        5.7887819373       11.5848551958
  O        21.5011012077        4.6081357816        9.8310407897
  H        21.3018713465        4.6311143232        8.8742555368
  H        22.4947077603        4.7224755783        9.9013691255
     166
 i =      311, time =       93.300, E =     -1044.4538798309
  C        27.9241674796        5.6892744073        6.2368904805
  O        27.8627059169        6.9888206117        6.3511319252
  O        28.8949634407        4.8099379962        6.0588218982
  C        26.5927018701        4.8083796597        6.3588445769
  H        26.5754864055        3.9142938927        5.7964803328
  H        26.6735831424        4.5489010242        7.4456139809
  C        25.4509258106        5.8910071795        6.0770232289
  H        24.4876762041        5.7999811826        6.7322949213
  H        25.8139976068        6.9852231086        6.2028640700
  C        25.2085857710        5.8305771146        4.5667663093
  H        26.2336405380        5.6640773170        4.2013698254
  C        25.1392726645        6.8879129808        3.0358307441
  O        25.2569090228        8.0886559354        2.9188539438
  O        25.2819718952        5.8305403189        2.1745752710
  C        24.4666165231        4.5689967682        4.0589688546
  H        24.5631710158        4.5630745397        2.9613205891
  H        24.9374535450        3.6774225022        4.5524831797
  C        22.9931337749        4.6676754040        4.3786664038
  H        22.6929562035        5.7286578839        4.1672575404
  C        23.0836055605        4.3834011403        5.8482957906
  O        22.0768448989        4.6409086841        6.6026624482
  O        24.0755554790        3.7631744414        6.3492190777
  C        21.8804401270        3.8857641068        3.3123422251
  H        22.3590891484        3.9996735303        2.3532426532
  H        21.8443609638        2.7603408578        3.5020420346
  C        20.5769669881        4.7607218806        3.2186277280
  H        20.3523669365        5.2107269778        4.2575702813
  C        20.9428296859        5.9162107610        2.3160342973
  O        21.7012510887        5.8477678731        1.3448232236
  O        20.2609244487        6.9973822606        2.6230644247
  C        19.0755104146        4.5019144971        2.5980131588
  H        19.0613234161        4.2041233624        1.5589463010
  H        18.6186273193        5.5347604213        2.6176985776
  C        18.2825741091        3.4875549997        3.3658002392
  H        18.7543751956        2.5451529984        3.1012892211
  C        18.3566565052        3.5882693044        4.8361470207
  O        18.2680281867        4.7458957360        5.2253293619
  O        18.7369754783        2.6603149829        5.5888722744
  C        16.8215975495        3.3818036208        3.1187309266
  H        16.8629331637        2.7616485122        2.1867815484
  H        16.4016786642        2.7062388549        3.8267608857
  C        16.1422703419        4.6489903062        2.9163809945
  H        16.6388806701        5.6594979621        3.2376703240
  C        16.0201183074        4.6846045355        1.3754461117
  O        16.3685185680        5.7729240085        0.7001484797
  O        15.7248187763        3.5582370220        0.9178952510
  C        14.8677523584        4.5951820680        3.8253974286
  H        15.1677289724        4.3374460369        4.8800984973
  H        14.6524896521        5.6848215104        3.9834924251
  C        14.5587072467        1.6530251056        3.3174403944
  O        14.7053195293        1.5817510795        2.1746269302
  O        14.4855294872        1.5955363243        4.5075980822
  C        13.7293689102        3.8721127589        3.3225601726
  H        13.5507190778        4.2607321102        2.3185800150
  C        12.3494045664        3.4087773881        3.7815923848
  H        12.1105901065        2.6644485157        3.0201989738
  H        12.2201384532        2.8156673470        4.7656719420
  C        11.4738547665        4.6297469013        3.4609879799
  H        11.6186845651        4.6210401895        2.3304101793
  C        12.0385343179        5.8361149276        4.0383087798
  O        12.8193131087        5.7513705058        5.1750840086
  O        11.8379529472        7.0161576054        3.6048758636
  C         9.9131085476        4.6182048466        3.4051968882
  H         9.4840752445        4.5103341544        4.4097384494
  H         9.6341832819        5.6920724397        3.0424055639
  C         9.2934548311        3.6154965468        2.4377163431
  H         9.6362490778        2.6142231555        2.7950358607
  C         9.9776588943        3.6821771362        0.9471877478
  O         9.5525801594        2.7248645287        0.1715541555
  O        10.9113447245        4.5641918158        0.7233793945
  C         7.7512105987        3.5976574547        2.5280824022
  H         7.3722603123        4.5628215002        2.0542319172
  H         7.3081841880        2.7204856261        1.9539963657
  C         7.1332131136        3.7610726020        3.9698517674
  H         7.6895940811        3.0690160613        4.6711902219
  C         7.2482720035        5.3094960374        4.2134499195
  O         6.9394140438        5.8344909547        3.1085124730
  O         7.6010663100        5.8285883476        5.3189012404
  C         5.6195889573        3.4907585086        4.0611722677
  H         5.1813115675        3.8321176243        3.0911799775
  H         5.2180229125        3.9349878125        4.9479352113
  C         5.2637576893        1.8252953224        4.2705464722
  H         6.1318382272        1.5314709328        3.6872730509
  C         5.5416630701        1.6369232894        5.8317913593
  O         5.7058781770        2.6833165729        6.6734074011
  O         5.6717011562        0.3929526364        6.0672375902
  C         3.8224905544        1.5971981098        3.6776463549
  H         3.9416366791        1.5998675459        2.5648966223
  H         3.6514957558        0.4734624764        3.8825557222
  C         2.6848418960        2.6694186814        3.9603287821
  H         3.1169872460        3.6696943984        3.7294972455
  C         1.4542721465        2.7054129982        2.8252153742
  O         1.7715094851        3.1347532848        1.6846064859
  O         0.2868691390        2.5903874791        3.3518257349
  C         2.2832391736        2.6258837142        5.4590066348
  H         2.3135375814        1.5859354898        5.7942225531
  H         2.8522887136        3.1836396141        6.2084768101
  H         1.2093489692        2.7803974402        5.5376215441
 Cu        19.9347473535        3.9612416684        6.9285862779
 Pb        13.3962252331        4.2089168964        6.4649376296
  O        20.7401082964        7.0363489608       10.4014890657
  H        21.1715153485        6.1297814655       10.1496860640
  H        20.6667476016        6.9974293442       11.3844675666
  O        18.1797633394        4.7262845539       10.1663771069
  H        18.8859748068        4.5342895469       10.8533630228
  H        17.8700715643        5.6822307517       10.4009903470
  O        15.1108301234        1.5963174966        7.7009296358
  H        15.0845529268        1.7064657619        8.6682897133
  H        14.9717723674        0.4576775870        7.8035030516
  O        12.2988261284        5.8488244532        8.4677955423
  H        12.3130905907        5.7696186241        9.4492853859
  H        12.3633569327        6.9515264856        8.4017852168
  O        19.0833941902        5.8933588005        7.2253764491
  H        18.0792494576        5.7858316707        7.1810555253
  H        19.1504820664        6.9398835544        6.9803909173
  O        21.2910266249        2.6553351869        6.2734552716
  H        22.2320369149        2.7060860652        6.5382497519
  H        21.1525359803        1.6146539117        6.3022026027
  O        17.4683617939        0.3945259485        4.5231158386
  H        17.4939761658       -0.7047294214        4.3677792158
  H        18.4248776832        0.4326283195        4.9080772202
  O        14.8024353607        5.8771756969        7.5974320551
  H        15.6561062604        5.7540524061        7.0498191188
  H        14.7503643272        6.9632499012        7.4760256051
  O        10.7392371527        1.5677746951        5.8220570651
  H        10.7431247771        0.4552545382        5.8614395731
  H        10.6365294654        1.6029904831        4.8273078910
  O        24.2749356990        4.6811524518        9.1376616965
  H        24.2268809679        4.5907136445        8.1883546864
  H        25.1266740582        5.0572767675        9.3329700435
  O         9.4636069130        4.5661674595        7.3168604448
  H         9.1504211746        4.5557769133        8.2226899624
  H         8.6869074850        4.6639665794        6.7619033091
  O        11.6870392083        8.1049192637        7.0527524132
  H        11.6534719901        9.0028201826        6.6722733017
  H        11.6352112878        7.1316981735        6.6438863513
  O        16.3050127883        5.8901992151        5.8206740102
  H        17.1600477050        5.5734956572        5.3463120316
  H        16.3964892856        6.9113326879        5.6841250496
  O        12.9853943059       -0.8237074715        8.0980647982
  H        12.6587570736       -0.7965843315        9.0738433883
  H        14.0134813936       -0.8407926005        8.1463401329
  O        19.5329574791        2.6735549445        9.0673898092
  H        19.5397314989        1.6490649903        9.1266229598
  H        20.4267862598        2.8048623617        9.5072371915
  O        20.2459696624        8.1055172518        5.5742768796
  H        20.5057979182        8.1315737658        4.5988248161
  H        20.0725346541        9.0793455907        5.7097866918
  O        14.6660807162        7.0448033690        2.7562955814
  H        15.3713807018        7.0186576349        1.9969729644
  H        14.3813554160        8.0545389560        2.9407035142
  O        10.9396161748        1.5934434918        8.6805052922
  H        10.1444979110        1.6422346513        9.2540590536
  H        10.4974621265        1.6366811623        7.7897243272
  O        14.1626837885        2.7111983833       11.1484167964
  H        13.9260622676        1.7681259641       11.4109879804
  H        15.0351889287        2.8264322986       11.7138615633
  O        15.9980705175        3.6196634618        9.0861532784
  H        16.9469087627        3.8066764220        9.1538774141
  H        15.6350352098        4.4945935860        9.4308838191
  O        14.3561986592        5.8822822703       11.1188966174
  H        13.9983899775        4.9598983533       11.0755072500
  H        15.2223719390        5.7891849127       11.5946055618
  O        21.5019264672        4.6121228987        9.8292458758
  H        21.3090406984        4.6323010349        8.8771264069
  H        22.4954859815        4.7307563140        9.8988432562
     166
 i =      312, time =       93.600, E =     -1044.4566470154
  C        27.9260031443        5.6864779423        6.2375005059
  O        27.8671753879        6.9900035165        6.3454564398
  O        28.8918636755        4.8077163099        6.0638669421
  C        26.5925587898        4.8078776392        6.3593658709
  H        26.5792364548        3.9161362925        5.7978602849
  H        26.6826812912        4.5417160610        7.4392184954
  C        25.4503343606        5.8890245641        6.0770345970
  H        24.4861030059        5.7999885240        6.7310160243
  H        25.8141395290        6.9857787007        6.2052095737
  C        25.2071727991        5.8288178895        4.5660815846
  H        26.2310405578        5.6663808814        4.2017602726
  C        25.1411417147        6.8918297899        3.0346907597
  O        25.2612714128        8.0882357879        2.9152227726
  O        25.2826202064        5.8327681974        2.1718488986
  C        24.4665828491        4.5701943056        4.0601510919
  H        24.5598676883        4.5577189034        2.9614372732
  H        24.9379282371        3.6844982251        4.5519290367
  C        22.9947695083        4.6689679181        4.3801653273
  H        22.6993664503        5.7370984934        4.1694465614
  C        23.0831636446        4.3838417773        5.8495498592
  O        22.0764814624        4.6410168476        6.6012108894
  O        24.0769718065        3.7627192955        6.3497094725
  C        21.8807671492        3.8863241141        3.3133951142
  H        22.3555001486        4.0014654816        2.3586124644
  H        21.8409329665        2.7599679190        3.5008209584
  C        20.5740680115        4.7605499215        3.2180390130
  H        20.3511012483        5.2208442817        4.2620189997
  C        20.9416894584        5.9165378432        2.3165006897
  O        21.7014352196        5.8469661510        1.3442813945
  O        20.2620737227        6.9950701561        2.6215990482
  C        19.0771311609        4.5029720893        2.5975352027
  H        19.0685606618        4.2071438917        1.5666924564
  H        18.6168093510        5.5345638629        2.6197665897
  C        18.2835353442        3.4863221339        3.3642692290
  H        18.7529513598        2.5475790088        3.0970145975
  C        18.3599768775        3.5875180551        4.8362912725
  O        18.2671119453        4.7444306920        5.2258609549
  O        18.7370231420        2.6594389035        5.5885933201
  C        16.8250964233        3.3851538605        3.1191063005
  H        16.8658391156        2.7681119273        2.1907604855
  H        16.4027652840        2.7180333827        3.8275911902
  C        16.1441080198        4.6501740652        2.9155354800
  H        16.6380061544        5.6610751157        3.2386309635
  C        16.0220222499        4.6842196924        1.3747092627
  O        16.3681670185        5.7709530072        0.6964577676
  O        15.7269056584        3.5584204911        0.9189141080
  C        14.8682616704        4.5933461963        3.8233309110
  H        15.1673155000        4.3317757333        4.8640985544
  H        14.6535168688        5.6894043403        3.9789836635
  C        14.5598688119        1.6506572645        3.3172069578
  O        14.7068165014        1.5805098080        2.1750580141
  O        14.4867139503        1.5947316170        4.5018165436
  C        13.7269405108        3.8721734622        3.3189976682
  H        13.5467183208        4.2652754286        2.3258657436
  C        12.3500073712        3.4062722857        3.7782478193
  H        12.1119461750        2.6683564331        3.0164752821
  H        12.2186547322        2.8179317259        4.7642529656
  C        11.4714334239        4.6303325523        3.4593825442
  H        11.6133262663        4.6229864372        2.3294362993
  C        12.0388180872        5.8362909152        4.0403256290
  O        12.8199680486        5.7500720658        5.1751766257
  O        11.8407345007        7.0168107699        3.6068217743
  C         9.9119366244        4.6170649199        3.4011890388
  H         9.4773456325        4.5132985834        4.4018420774
  H         9.6306080127        5.6907150782        3.0443001680
  C         9.2956227220        3.6153915733        2.4364799637
  H         9.6341837733        2.6113257676        2.7927490005
  C         9.9777771489        3.6812250040        0.9444241204
  O         9.5529742516        2.7273289654        0.1714489822
  O        10.9107097722        4.5630053869        0.7232912708
  C         7.7512099964        3.5946997324        2.5258145496
  H         7.3642103087        4.5691353966        2.0468113605
  H         7.3127300250        2.7186126413        1.9548311261
  C         7.1340239377        3.7560344406        3.9694289629
  H         7.6922271029        3.0612349063        4.6783050620
  C         7.2482549145        5.3073774593        4.2144435949
  O         6.9390943684        5.8360815436        3.1080850603
  O         7.5997678555        5.8292367060        5.3200513612
  C         5.6171658315        3.4888682104        4.0604889917
  H         5.1788607583        3.8205562720        3.0917482522
  H         5.2073414345        3.9322444299        4.9473562853
  C         5.2626069134        1.8205274329        4.2691798692
  H         6.1370916012        1.5279979898        3.6910594366
  C         5.5421498041        1.6358613783        5.8325855871
  O         5.7056385526        2.6857372360        6.6729496407
  O         5.6753495933        0.3927730881        6.0686449727
  C         3.8249594424        1.5973503068        3.6733495221
  H         3.9430687877        1.6017832644        2.5697729813
  H         3.6455224558        0.4762833074        3.8871956883
  C         2.6855308532        2.6696756192        3.9591385383
  H         3.1189482869        3.6726688675        3.7278134470
  C         1.4539459312        2.7023304966        2.8219394914
  O         1.7705123994        3.1319675805        1.6813202186
  O         0.2865175095        2.5891433438        3.3509534039
  C         2.2814437517        2.6250906695        5.4604874383
  H         2.3157429963        1.5845883234        5.7975421290
  H         2.8474915952        3.1875402360        6.2017430148
  H         1.2127634360        2.7853837580        5.5468459331
 Cu        19.9349179857        3.9607397811        6.9282528643
 Pb        13.3964746874        4.2107408676        6.4659672963
  O        20.7398257124        7.0351067996       10.4027965791
  H        21.1689132081        6.1403960564       10.1426732348
  H        20.6615414867        6.9953000060       11.3810672584
  O        18.1759590315        4.7201053667       10.1743002104
  H        18.8944972917        4.5392301925       10.8662499157
  H        17.8612858334        5.6815337773       10.4005675977
  O        15.1099946803        1.5971089481        7.7005961449
  H        15.0867599704        1.7034751292        8.6723394589
  H        14.9755239940        0.4690068836        7.8042273643
  O        12.2979136935        5.8505578018        8.4679248200
  H        12.3161712405        5.7627884156        9.4483063790
  H        12.3646908125        6.9533504975        8.3969639677
  O        19.0805140635        5.8945925338        7.2280109815
  H        18.0826797002        5.7870570214        7.1760045319
  H        19.1537293747        6.9358310522        6.9888042992
  O        21.2919122559        2.6536998459        6.2721532165
  H        22.2329859396        2.7029101326        6.5406810486
  H        21.1561254637        1.6238360305        6.2895607646
  O        17.4653729012        0.3939846966        4.5206571362
  H        17.4890306069       -0.7157018881        4.3675398775
  H        18.4247458734        0.4273757563        4.9015932934
  O        14.8010521209        5.8760865886        7.6014793598
  H        15.6479710635        5.7630794321        7.0450851287
  H        14.7489239694        6.9542696142        7.4726029540
  O        10.7369156997        1.5673279829        5.8259742597
  H        10.7445008379        0.4536150636        5.8576640942
  H        10.6381267956        1.5996968380        4.8255696499
  O        24.2761899878        4.6812082696        9.1363892072
  H        24.2304724072        4.5896761806        8.1853483725
  H        25.1362597064        5.0475927360        9.3349357639
  O         9.4634977674        4.5660172649        7.3179906956
  H         9.1494807935        4.5669530716        8.2326045695
  H         8.6802865319        4.6630259119        6.7648043975
  O        11.6862703518        8.1063015843        7.0559423134
  H        11.6506823145        9.0046919566        6.6689591828
  H        11.6310199846        7.1305631705        6.6485737952
  O        16.3051746874        5.8902111001        5.8196432461
  H        17.1529428953        5.5791463445        5.3480092606
  H        16.3860668509        6.9047147699        5.6856500483
  O        12.9905145030       -0.8215786060        8.1004188233
  H        12.6665084961       -0.8009008796        9.0882198995
  H        14.0135280178       -0.8316820283        8.1399743212
  O        19.5345258739        2.6717592971        9.0676870465
  H        19.5403152238        1.6512303906        9.1168252526
  H        20.4295370843        2.8061410958        9.5038144401
  O        20.2443509990        8.1070399970        5.5755781266
  H        20.5098769671        8.1270427849        4.5948214257
  H        20.0687561109        9.0774447652        5.7083599350
  O        14.6684988257        7.0462630573        2.7528177925
  H        15.3697775834        7.0141656229        1.9899838951
  H        14.3837886954        8.0614289645        2.9424477783
  O        10.9361746344        1.5932554443        8.6792674951
  H        10.1400635226        1.6407306242        9.2586287363
  H        10.4974823249        1.6339846858        7.7741615154
  O        14.1605898410        2.7100250835       11.1491689594
  H        13.9269852750        1.7568956620       11.4074199000
  H        15.0290766062        2.8303941795       11.7231148489
  O        15.9961319707        3.6211351954        9.0873815901
  H        16.9430903858        3.8082312427        9.1495944608
  H        15.6295169765        4.4884880349        9.4387499086
  O        14.3568455783        5.8823297921       11.1216754973
  H        14.0021425458        4.9667921096       11.0789236415
  H        15.2230003956        5.7915995440       11.6044961378
  O        21.5029931800        4.6166237802        9.8275164970
  H        21.3155642699        4.6328680488        8.8780024877
  H        22.4946467656        4.7368717199        9.8982316947
     166
 i =      313, time =       93.900, E =     -1044.4582206910
  C        27.9286660963        5.6837012993        6.2370356529
  O        27.8720012546        6.9906297792        6.3401101870
  O        28.8887977445        4.8055368930        6.0686564078
  C        26.5928441754        4.8076221734        6.3600884616
  H        26.5844844241        3.9186884485        5.7981995437
  H        26.6899807475        4.5361330433        7.4340809409
  C        25.4491484000        5.8868462954        6.0776358002
  H        24.4841173849        5.8010556590        6.7290370356
  H        25.8126833837        6.9831963397        6.2073660938
  C        25.2063506327        5.8274093933        4.5651277559
  H        26.2282569142        5.6685745720        4.2012873968
  C        25.1432964689        6.8950793732        3.0344078208
  O        25.2659078601        8.0888064181        2.9116519100
  O        25.2828312431        5.8350568284        2.1687323109
  C        24.4662746730        4.5708616094        4.0618150428
  H        24.5589850663        4.5529809229        2.9611039218
  H        24.9391948053        3.6918685895        4.5514937116
  C        22.9969490712        4.6701854188        4.3818137608
  H        22.7057420117        5.7452498958        4.1723825777
  C        23.0815426373        4.3834501092        5.8512736861
  O        22.0754319023        4.6409893047        6.6005269815
  O        24.0776397144        3.7614032909        6.3510294016
  C        21.8825317731        3.8869763266        3.3139434682
  H        22.3488893231        4.0045388907        2.3633898958
  H        21.8380147766        2.7574605318        3.4977683846
  C        20.5712394838        4.7596203828        3.2175968461
  H        20.3518166850        5.2283667291        4.2624640557
  C        20.9405464812        5.9164309440        2.3169424668
  O        21.7017920141        5.8465793130        1.3435696544
  O        20.2631836442        6.9927573743        2.6198671372
  C        19.0789662323        4.5043904487        2.5969253043
  H        19.0764297115        4.2110882155        1.5712647719
  H        18.6155107985        5.5349071073        2.6211828949
  C        18.2846944288        3.4848622494        3.3627314085
  H        18.7513757490        2.5494903624        3.0922169748
  C        18.3632044275        3.5867981678        4.8363806197
  O        18.2664433570        4.7425441204        5.2265650789
  O        18.7376199756        2.6588171585        5.5882524324
  C        16.8287550443        3.3885301383        3.1191121102
  H        16.8678776705        2.7726711201        2.1960458870
  H        16.4018614293        2.7299591127        3.8281967078
  C        16.1462379494        4.6514279324        2.9145320055
  H        16.6355299617        5.6622698827        3.2379450204
  C        16.0243279039        4.6831573678        1.3744431846
  O        16.3670866400        5.7697535958        0.6932211027
  O        15.7290573452        3.5581188548        0.9201116554
  C        14.8683146050        4.5917109513        3.8209508000
  H        15.1674486625        4.3275851640        4.8510319997
  H        14.6529906536        5.6930523164        3.9741001882
  C        14.5605480700        1.6480228299        3.3172549524
  O        14.7080307247        1.5788161248        2.1753556821
  O        14.4874571936        1.5938952201        4.4960588973
  C        13.7242246167        3.8731784602        3.3157235596
  H        13.5431139907        4.2710351567        2.3314345942
  C        12.3500284534        3.4038122242        3.7747296291
  H        12.1101185616        2.6721269849        3.0120389730
  H        12.2196500838        2.8185864122        4.7621996440
  C        11.4689876955        4.6308982592        3.4584119000
  H        11.6070559643        4.6254279457        2.3259685977
  C        12.0390998787        5.8359394311        4.0424230950
  O        12.8204814518        5.7496281279        5.1751240966
  O        11.8429862458        7.0176363318        3.6092430748
  C         9.9104914158        4.6158544555        3.3968490875
  H         9.4714060753        4.5173778522        4.3942463197
  H         9.6267061659        5.6894020430        3.0465076204
  C         9.2970530625        3.6157437254        2.4353324736
  H         9.6309377805        2.6085923973        2.7877776415
  C         9.9778007313        3.6798251626        0.9420397684
  O         9.5529595421        2.7297865386        0.1715116810
  O        10.9100859223        4.5615984075        0.7234825379
  C         7.7513460385        3.5922863040        2.5233162007
  H         7.3564278362        4.5771579100        2.0390688448
  H         7.3179028371        2.7167055795        1.9551086533
  C         7.1347760195        3.7513618351        3.9685504104
  H         7.6953792455        3.0549811514        4.6863636965
  C         7.2481971672        5.3055054646        4.2150885407
  O         6.9387954555        5.8379199291        3.1077297543
  O         7.5988550614        5.8293507141        5.3209620559
  C         5.6136213662        3.4870126934        4.0593285880
  H         5.1756871550        3.8084764120        3.0929208298
  H         5.1998190159        3.9293266112        4.9477007724
  C         5.2612013889        1.8157722498        4.2683830409
  H         6.1413856168        1.5213413854        3.6945807544
  C         5.5427768058        1.6347513774        5.8329519108
  O         5.7048869198        2.6882391711        6.6730882084
  O         5.6789593683        0.3922262927        6.0697985062
  C         3.8277800077        1.5978553852        3.6688423222
  H         3.9438811526        1.6040599095        2.5750981604
  H         3.6392326984        0.4782109479        3.8904584131
  C         2.6861912841        2.6707135818        3.9580837959
  H         3.1183124119        3.6760244825        3.7255802350
  C         1.4539123037        2.6997556683        2.8199165680
  O         1.7692205587        3.1291844260        1.6783034440
  O         0.2866893381        2.5877745368        3.3495575019
  C         2.2796787968        2.6247043723        5.4618329294
  H         2.3187338147        1.5818727829        5.7981934845
  H         2.8420651793        3.1919915690        6.1973035376
  H         1.2174944639        2.7917555814        5.5536318528
 Cu        19.9352300982        3.9598635762        6.9276484627
 Pb        13.3967627812        4.2124208384        6.4670160203
  O        20.7396911287        7.0339114335       10.4046062945
  H        21.1662986591        6.1531824492       10.1339232495
  H        20.6558646596        6.9967626860       11.3764515577
  O        18.1719234280        4.7144448253       10.1830270231
  H        18.9003621888        4.5452446336       10.8779895720
  H        17.8527921976        5.6801265610       10.4004649697
  O        15.1093957879        1.5980300797        7.7002698562
  H        15.0893948807        1.6995569645        8.6749421100
  H        14.9807708976        0.4825841767        7.8022425415
  O        12.2968632744        5.8528971370        8.4681968506
  H        12.3192708002        5.7572312378        9.4489692612
  H        12.3670266724        6.9519932746        8.3911485174
  O        19.0777175687        5.8952029805        7.2305104731
  H        18.0868896014        5.7871954122        7.1711170569
  H        19.1571000959        6.9296669865        6.9974113374
  O        21.2926814993        2.6515340585        6.2706316299
  H        22.2357413793        2.6993672566        6.5436643472
  H        21.1606269927        1.6328993432        6.2788386001
  O        17.4621601830        0.3941010245        4.5184433181
  H        17.4842578901       -0.7268263012        4.3675990701
  H        18.4241447801        0.4220629241        4.8964007795
  O        14.8000983424        5.8741543698        7.6043649480
  H        15.6409201179        5.7733434060        7.0421680336
  H        14.7461854644        6.9446941437        7.4696089591
  O        10.7338810243        1.5663243501        5.8292696312
  H        10.7453100454        0.4518533605        5.8526428720
  H        10.6379093127        1.5967798746        4.8235658189
  O        24.2772214617        4.6817228753        9.1356312634
  H        24.2331991902        4.5877538064        8.1811275772
  H        25.1468353544        5.0380199662        9.3398441917
  O         9.4634538724        4.5657619091        7.3197437991
  H         9.1479945045        4.5764660029        8.2428231938
  H         8.6710129791        4.6647756663        6.7652745159
  O        11.6859811198        8.1073575026        7.0590732222
  H        11.6495627222        9.0058862137        6.6645257808
  H        11.6258211870        7.1302754394        6.6538155863
  O        16.3050278247        5.8897235165        5.8183519336
  H        17.1482467834        5.5860721370        5.3490511016
  H        16.3752015963        6.9032471064        5.6885831211
  O        12.9954658431       -0.8196266944        8.1029788115
  H        12.6754647801       -0.8048980175        9.0992316886
  H        14.0130015829       -0.8252062100        8.1354105023
  O        19.5370310041        2.6702970206        9.0679204328
  H        19.5395934356        1.6529795669        9.1060056251
  H        20.4311693508        2.8081076778        9.4989873970
  O        20.2431510228        8.1080241587        5.5775946423
  H        20.5124171921        8.1210489099        4.5923429817
  H        20.0665279848        9.0761976327        5.7075365107
  O        14.6708442717        7.0471771281        2.7493058949
  H        15.3661485919        7.0086746601        1.9840969438
  H        14.3897529757        8.0634249659        2.9437258087
  O        10.9326483565        1.5933609884        8.6779643332
  H        10.1345803911        1.6413639969        9.2598745851
  H        10.5002511967        1.6288603072        7.7578063718
  O        14.1587681721        2.7090885097       11.1498674925
  H        13.9303867776        1.7449861118       11.4026579183
  H        15.0246898393        2.8357479032       11.7319664858
  O        15.9936045169        3.6222370962        9.0888263783
  H        16.9403192097        3.8093373638        9.1454427373
  H        15.6241618104        4.4812825365        9.4465382577
  O        14.3576782780        5.8820593615       11.1241256569
  H        14.0074810235        4.9723708391       11.0835819313
  H        15.2228288137        5.7928262207       11.6151884367
  O        21.5043820754        4.6215570200        9.8263570968
  H        21.3215068290        4.6332829411        8.8775130713
  H        22.4928253423        4.7432743371        9.8989992793
     166
 i =      314, time =       94.200, E =     -1044.4582379977
  C        27.9312476045        5.6805132143        6.2360203144
  O        27.8767830041        6.9906417427        6.3341258922
  O        28.8855028045        4.8026790367        6.0734459667
  C        26.5935637489        4.8077853231        6.3606200534
  H        26.5903342788        3.9205798034        5.7983373813
  H        26.6933449656        4.5317016755        7.4270677279
  C        25.4489619738        5.8844490812        6.0785900097
  H        24.4832582127        5.8024256568        6.7270811871
  H        25.8111771092        6.9795428388        6.2107699023
  C        25.2052287672        5.8256939392        4.5645169734
  H        26.2265826286        5.6708049083        4.2033479860
  C        25.1448704460        6.8977911932        3.0334258148
  O        25.2696562169        8.0895492608        2.9078367632
  O        25.2832258269        5.8376467573        2.1655660720
  C        24.4661703534        4.5712349803        4.0635567630
  H        24.5588881255        4.5507792093        2.9617975578
  H        24.9375819121        3.6964921522        4.5509147684
  C        22.9990280419        4.6718099868        4.3833872598
  H        22.7113493111        5.7507174775        4.1737083414
  C        23.0802137285        4.3830045757        5.8527733468
  O        22.0743462225        4.6409444505        6.5998641713
  O        24.0780837451        3.7605027205        6.3527265526
  C        21.8846927349        3.8871983379        3.3142463147
  H        22.3453178837        4.0091153673        2.3664248388
  H        21.8331989932        2.7544843615        3.4978141807
  C        20.5684817560        4.7584630540        3.2166393561
  H        20.3569526081        5.2320281375        4.2618069657
  C        20.9395734100        5.9167376076        2.3170093576
  O        21.7021132709        5.8466358216        1.3429879651
  O        20.2646943528        6.9906574274        2.6175215982
  C        19.0806067983        4.5059650602        2.5963418283
  H        19.0854879078        4.2117380541        1.5719290982
  H        18.6123456061        5.5309437218        2.6240827829
  C        18.2855882051        3.4832509923        3.3617100201
  H        18.7496255729        2.5506218148        3.0874065458
  C        18.3664454985        3.5860916785        4.8371475193
  O        18.2656331090        4.7410822215        5.2270762355
  O        18.7386318111        2.6577800249        5.5875742371
  C        16.8322624635        3.3919079684        3.1191310766
  H        16.8674526718        2.7750722216        2.2016508303
  H        16.3998666945        2.7389205351        3.8281191578
  C        16.1480572475        4.6522209824        2.9137506016
  H        16.6347272005        5.6623553604        3.2355887840
  C        16.0259790487        4.6824081350        1.3738174601
  O        16.3655500386        5.7683585654        0.6897289043
  O        15.7312830297        3.5580619356        0.9209472913
  C        14.8677156475        4.5901863594        3.8189681773
  H        15.1674294665        4.3257902722        4.8381628493
  H        14.6523472398        5.6985227320        3.9672598527
  C        14.5612709524        1.6448355885        3.3171608114
  O        14.7094704579        1.5769507294        2.1753990233
  O        14.4886795587        1.5934169912        4.4908618584
  C        13.7212454063        3.8741433460        3.3120739479
  H        13.5404677820        4.2774151828        2.3352222777
  C        12.3504640564        3.4021840079        3.7711925848
  H        12.1052350462        2.6727074751        3.0053384220
  H        12.2206930197        2.8184673133        4.7582630622
  C        11.4663408855        4.6312294407        3.4571165237
  H        11.6011577462        4.6276907292        2.3234960324
  C        12.0397081774        5.8360083837        4.0436022785
  O        12.8203114084        5.7499838752        5.1748407013
  O        11.8451704152        7.0187664768        3.6123731552
  C         9.9085483468        4.6149201980        3.3934728141
  H         9.4648467248        4.5237604775        4.3881965781
  H         9.6268427638        5.6890637761        3.0477178417
  C         9.2981287687        3.6157998676        2.4338743536
  H         9.6286316717        2.6058680954        2.7824950492
  C         9.9776202349        3.6789372148        0.9395766513
  O         9.5534250136        2.7331525772        0.1712211403
  O        10.9096676947        4.5606449556        0.7239471490
  C         7.7515131135        3.5906853401        2.5208905796
  H         7.3487328061        4.5826359462        2.0336484999
  H         7.3228322521        2.7172431653        1.9550102545
  C         7.1353835014        3.7468468302        3.9684384828
  H         7.6991402766        3.0496472157        4.6922185904
  C         7.2483160668        5.3032153454        4.2157106434
  O         6.9381153390        5.8397714361        3.1071610438
  O         7.5982541875        5.8294103578        5.3211586647
  C         5.6099219318        3.4849693144        4.0592762808
  H         5.1715428425        3.7964471073        3.0940955545
  H         5.1909304008        3.9261571360        4.9483869960
  C         5.2596221162        1.8104721446        4.2684946533
  H         6.1460929378        1.5119759504        3.6968438919
  C         5.5436017247        1.6334956200        5.8339058358
  O         5.7043417968        2.6907089064        6.6730703268
  O         5.6826880873        0.3916916211        6.0713692930
  C         3.8305824509        1.5985042668        3.6650549707
  H         3.9438233997        1.6062562573        2.5798032735
  H         3.6336666768        0.4784396786        3.8923443178
  C         2.6873442728        2.6714404692        3.9568495725
  H         3.1174354725        3.6797993257        3.7207960749
  C         1.4543501995        2.6968340319        2.8182664599
  O         1.7680582655        3.1261608165        1.6750812353
  O         0.2870359683        2.5865929366        3.3480458886
  C         2.2781034209        2.6244303522        5.4627108707
  H         2.3206705331        1.5768014206        5.7983733629
  H         2.8367584574        3.1964685261        6.1926973335
  H         1.2208080106        2.7983262781        5.5614748755
 Cu        19.9354488237        3.9588974681        6.9271660848
 Pb        13.3970992068        4.2139632256        6.4681379680
  O        20.7395265185        7.0327117920       10.4063361676
  H        21.1626890547        6.1655287245       10.1241408640
  H        20.6511747406        7.0009166041       11.3717691611
  O        18.1683148239        4.7082040845       10.1910489493
  H        18.9027552870        4.5499593306       10.8873763861
  H        17.8457641992        5.6789380367       10.4026668372
  O        15.1089404025        1.5992025732        7.6996103250
  H        15.0897705333        1.6968263260        8.6793369006
  H        14.9845599617        0.4965843849        7.7987817025
  O        12.2954390444        5.8558372031        8.4685157037
  H        12.3224746089        5.7544039611        9.4476100343
  H        12.3697955564        6.9491934748        8.3863083180
  O        19.0747507562        5.8963064136        7.2331111875
  H        18.0903676230        5.7870792912        7.1667022938
  H        19.1604398001        6.9220432590        7.0076261103
  O        21.2934528690        2.6500021883        6.2687718168
  H        22.2385244982        2.6972606080        6.5443686962
  H        21.1629475197        1.6396560714        6.2627448942
  O        17.4591036636        0.3947353305        4.5163730896
  H        17.4774481726       -0.7370492040        4.3666155347
  H        18.4242342591        0.4188020145        4.8909831740
  O        14.7995463198        5.8720543861        7.6068821351
  H        15.6336052683        5.7832950509        7.0391562314
  H        14.7439407827        6.9320322091        7.4678756936
  O        10.7307219039        1.5651741249        5.8321965798
  H        10.7480804635        0.4513445734        5.8494840568
  H        10.6368483653        1.5936553561        4.8238252394
  O        24.2777321042        4.6822809373        9.1344021724
  H        24.2353958834        4.5848835066        8.1749112181
  H        25.1558732109        5.0290990508        9.3457359537
  O         9.4632742401        4.5656985427        7.3214206508
  H         9.1459884940        4.5855017510        8.2529139632
  H         8.6601826838        4.6640393367        6.7635702668
  O        11.6851192067        8.1092857264        7.0626978925
  H        11.6495033988        9.0071357095        6.6592135265
  H        11.6200938718        7.1284473610        6.6602286199
  O        16.3044645804        5.8892399300        5.8170574646
  H        17.1426359913        5.5948192555        5.3485126594
  H        16.3631540335        6.9047185876        5.6909726830
  O        12.9999150566       -0.8176123718        8.1050408980
  H        12.6851590604       -0.8071061958        9.1090711177
  H        14.0134491683       -0.8163888114        8.1318193712
  O        19.5397796715        2.6690761161        9.0683217914
  H        19.5389884513        1.6550220899        9.0958961945
  H        20.4323439574        2.8082110926        9.4960065473
  O        20.2416372674        8.1090252304        5.5796716918
  H        20.5153509706        8.1153525254        4.5904284399
  H        20.0627438671        9.0722820776        5.7072973859
  O        14.6726238161        7.0479309960        2.7456212343
  H        15.3615954015        7.0034578673        1.9749503472
  H        14.3949345352        8.0636387956        2.9437851905
  O        10.9294836799        1.5933385160        8.6762132708
  H        10.1302336372        1.6394370239        9.2634105951
  H        10.5013696471        1.6229716206        7.7429778251
  O        14.1575221466        2.7078446286       11.1511427017
  H        13.9345426384        1.7331455374       11.3967725996
  H        15.0196074975        2.8402678054       11.7422702170
  O        15.9916028310        3.6241348852        9.0903152996
  H        16.9378389820        3.8118591224        9.1410113927
  H        15.6196806744        4.4751465295        9.4552590053
  O        14.3586332679        5.8815734626       11.1267159679
  H        14.0103563975        4.9769163050       11.0892488578
  H        15.2225332606        5.7967132077       11.6254814396
  O        21.5056753607        4.6260257065        9.8256773002
  H        21.3269245245        4.6336263741        8.8747249042
  H        22.4918434641        4.7496291619        9.8993694629
     166
 i =      315, time =       94.500, E =     -1044.4568719729
  C        27.9331607551        5.6774707557        6.2346862549
  O        27.8821464581        6.9901845148        6.3289539687
  O        28.8815156254        4.7998538483        6.0778735003
  C        26.5949587678        4.8086664188        6.3608940835
  H        26.5977514331        3.9215143718        5.7974533777
  H        26.6977168027        4.5272997784        7.4207283871
  C        25.4495883136        5.8824582367        6.0795581042
  H        24.4847441788        5.8031784494        6.7271497174
  H        25.8085693659        6.9734378624        6.2147911162
  C        25.2041498386        5.8242664627        4.5637994092
  H        26.2264426308        5.6718582249        4.2072647638
  C        25.1459906603        6.9002594750        3.0327242920
  O        25.2734825429        8.0899396597        2.9041525544
  O        25.2840014668        5.8402708342        2.1627536931
  C        24.4661782225        4.5721168101        4.0651170271
  H        24.5557576313        4.5460245928        2.9623752588
  H        24.9342605359        3.7042457334        4.5524271801
  C        23.0010160482        4.6734232334        4.3853638722
  H        22.7175585789        5.7574007694        4.1788383559
  C        23.0786693670        4.3831717548        5.8546628435
  O        22.0733470005        4.6410988518        6.5991923810
  O        24.0785721525        3.7596746529        6.3542476459
  C        21.8867252452        3.8881760397        3.3151805507
  H        22.3448948486        4.0114271441        2.3714252750
  H        21.8292196186        2.7518259729        3.4975820672
  C        20.5659459020        4.7564832276        3.2161034055
  H        20.3615296660        5.2336866512        4.2601274660
  C        20.9384345248        5.9168768839        2.3168366343
  O        21.7030488444        5.8468116695        1.3423511897
  O        20.2659538559        6.9893658499        2.6156191709
  C        19.0826103272        4.5072832382        2.5964129335
  H        19.0949132857        4.2123602936        1.5702964332
  H        18.6091921001        5.5265730040        2.6255986004
  C        18.2862926328        3.4818465868        3.3614260744
  H        18.7475893492        2.5518429275        3.0854245534
  C        18.3696149702        3.5856016478        4.8378443193
  O        18.2646844290        4.7394555870        5.2281662727
  O        18.7393988670        2.6568881380        5.5872742443
  C        16.8357420756        3.3953681192        3.1189209901
  H        16.8671966049        2.7762504715        2.2069527713
  H        16.3990736115        2.7482800879        3.8298870959
  C        16.1506739039        4.6529732926        2.9135356049
  H        16.6341021176        5.6638127855        3.2312122937
  C        16.0275918260        4.6813068411        1.3733843971
  O        16.3637105165        5.7673448104        0.6867156936
  O        15.7333627343        3.5583150887        0.9214291457
  C        14.8667946797        4.5882036547        3.8165128530
  H        15.1645658344        4.3241925986        4.8285720640
  H        14.6521145280        5.7054278060        3.9638153706
  C        14.5622939324        1.6418977416        3.3174783165
  O        14.7108850041        1.5750449731        2.1751854527
  O        14.4895873541        1.5926087721        4.4859922150
  C        13.7180914847        3.8748878010        3.3089187062
  H        13.5375270020        4.2844350505        2.3371089175
  C        12.3509731036        3.4002333774        3.7679477087
  H        12.0977058084        2.6746442357        2.9992075259
  H        12.2238608838        2.8203435284        4.7532184823
  C        11.4636852865        4.6317572992        3.4565459878
  H        11.5971885438        4.6279609238        2.3219484094
  C        12.0406480939        5.8363279482        4.0444867622
  O        12.8203105257        5.7501080531        5.1747801876
  O        11.8473237555        7.0192579084        3.6157775102
  C         9.9060083365        4.6137885460        3.3905589297
  H         9.4582258447        4.5315662827        4.3825840573
  H         9.6266519901        5.6860382145        3.0492869051
  C         9.2987854119        3.6152913587        2.4329886829
  H         9.6268215829        2.6044252212        2.7770006885
  C         9.9778401461        3.6786381625        0.9370413441
  O         9.5537273011        2.7356932698        0.1707751722
  O        10.9095053419        4.5606495171        0.7240865841
  C         7.7518032911        3.5892328955        2.5185645841
  H         7.3395251324        4.5880267220        2.0309865118
  H         7.3260674480        2.7170650670        1.9551804763
  C         7.1359714219        3.7422175296        3.9684750772
  H         7.7025099246        3.0456083487        4.6982033655
  C         7.2486430697        5.3013503391        4.2161177135
  O         6.9373513502        5.8413989558        3.1069383326
  O         7.5968533919        5.8295829043        5.3217406456
  C         5.6060951930        3.4834634206        4.0591720766
  H         5.1679297036        3.7840264721        3.0958004359
  H         5.1808542607        3.9208948767        4.9484405136
  C         5.2582499362        1.8048836030        4.2678018412
  H         6.1520908154        1.5011888872        3.6998395670
  C         5.5444249637        1.6319228878        5.8338441581
  O         5.7042429904        2.6931389752        6.6725282070
  O         5.6864396397        0.3917142609        6.0736882762
  C         3.8332249275        1.5991938788        3.6620340627
  H         3.9441686755        1.6082324548        2.5842726412
  H         3.6273583293        0.4773618565        3.8939335466
  C         2.6884492162        2.6722214338        3.9561376692
  H         3.1194962284        3.6819233127        3.7146860870
  C         1.4541851836        2.6939936070        2.8165884917
  O         1.7671139686        3.1235077151        1.6723052360
  O         0.2872412883        2.5855451967        3.3470532049
  C         2.2757946232        2.6238429901        5.4634626566
  H         2.3207333496        1.5745311061        5.7975577424
  H         2.8325684019        3.2049517794        6.1867645257
  H         1.2241884005        2.8024611786        5.5681578052
 Cu        19.9357946300        3.9582289604        6.9265982499
 Pb        13.3972518233        4.2154413493        6.4690608670
  O        20.7391769842        7.0318544970       10.4077077477
  H        21.1583195712        6.1744248373       10.1193909259
  H        20.6444819198        7.0025021716       11.3664644649
  O        18.1646259930        4.7020688114       10.1990397872
  H        18.9018813744        4.5559651527       10.8963568091
  H        17.8404035139        5.6787618329       10.4044289319
  O        15.1094130040        1.6006083431        7.6984174010
  H        15.0904804016        1.6938095509        8.6830304184
  H        14.9905081268        0.5085198560        7.7935625734
  O        12.2942951875        5.8588331123        8.4684887405
  H        12.3289263152        5.7526785626        9.4437016781
  H        12.3748303821        6.9459741046        8.3822471752
  O        19.0720754322        5.8972882184        7.2362986997
  H        18.0941603406        5.7839217959        7.1600157930
  H        19.1653942449        6.9132182176        7.0163885833
  O        21.2939506622        2.6486077420        6.2673915723
  H        22.2413743010        2.6963674103        6.5457653931
  H        21.1666914440        1.6472062875        6.2477770780
  O        17.4564289629        0.3948792229        4.5143236820
  H        17.4673064124       -0.7452704162        4.3631226336
  H        18.4249655039        0.4150513756        4.8852965705
  O        14.7994020716        5.8693877283        7.6085997887
  H        15.6279825056        5.7879534856        7.0367794697
  H        14.7415636944        6.9174422681        7.4667413769
  O        10.7280385777        1.5643674911        5.8350094405
  H        10.7531806915        0.4519442608        5.8452166142
  H        10.6351741505        1.5924614846        4.8274860048
  O        24.2777802099        4.6821733838        9.1330568195
  H        24.2378169032        4.5820462961        8.1688551287
  H        25.1647778796        5.0185838419        9.3527383231
  O         9.4633801402        4.5658203447        7.3231410503
  H         9.1443423814        4.5969760066        8.2597125128
  H         8.6493281429        4.6654409326        6.7623510976
  O        11.6844480388        8.1114288165        7.0662877410
  H        11.6483891810        9.0080516059        6.6545104128
  H        11.6134360757        7.1271625986        6.6670276381
  O        16.3045456956        5.8889058578        5.8161959791
  H        17.1393551324        5.6027957147        5.3483122095
  H        16.3512054733        6.9076014423        5.6937242806
  O        13.0039053745       -0.8156139956        8.1068320275
  H        12.6947684005       -0.8100126871        9.1160791424
  H        14.0135722664       -0.8085961041        8.1302963999
  O        19.5429500916        2.6672628932        9.0689706678
  H        19.5396097421        1.6577922083        9.0861050971
  H        20.4334139016        2.8066373045        9.4952035160
  O        20.2401328400        8.1100671647        5.5817212927
  H        20.5196359095        8.1094113512        4.5893004719
  H        20.0577072171        9.0683848986        5.7051569172
  O        14.6742073877        7.0485209311        2.7417606850
  H        15.3554505553        6.9980652809        1.9656221979
  H        14.3996661876        8.0627526207        2.9441029661
  O        10.9257214813        1.5932956622        8.6751485210
  H        10.1277138176        1.6400885515        9.2680503694
  H        10.5045131068        1.6157669444        7.7291027245
  O        14.1564504300        2.7060246993       11.1524398388
  H        13.9384962536        1.7219016246       11.3923052942
  H        15.0125512625        2.8457046974       11.7507911247
  O        15.9895617649        3.6259392822        9.0912322636
  H        16.9362922500        3.8138925149        9.1386011732
  H        15.6145322037        4.4681041253        9.4608289858
  O        14.3598819647        5.8806363353       11.1295833585
  H        14.0144005847        4.9792122268       11.0953328518
  H        15.2237829639        5.7981921281       11.6318392690
  O        21.5073949706        4.6305122900        9.8251965232
  H        21.3319639180        4.6313939620        8.8738862936
  H        22.4914878216        4.7531838249        9.8981646294
     166
 i =      316, time =       94.800, E =     -1044.4561545037
  C        27.9350209080        5.6746285558        6.2333338084
  O        27.8876495600        6.9896614466        6.3239947186
  O        28.8782735210        4.7971864348        6.0825528492
  C        26.5966862728        4.8096050506        6.3622963620
  H        26.6060799568        3.9211410460        5.7949280595
  H        26.6999904840        4.5255171561        7.4135528181
  C        25.4497341335        5.8803776157        6.0803639225
  H        24.4879601042        5.8021773044        6.7273873145
  H        25.8043224903        6.9670379741        6.2176084129
  C        25.2032253522        5.8227127557        4.5625778471
  H        26.2262702237        5.6726223244        4.2092377377
  C        25.1471241667        6.9016684233        3.0311768035
  O        25.2770578239        8.0909142920        2.9006950250
  O        25.2845259909        5.8422119501        2.1592809683
  C        24.4665443761        4.5738899845        4.0659463456
  H        24.5544358042        4.5427551306        2.9627871520
  H        24.9318508946        3.7129612002        4.5508273466
  C        23.0027995317        4.6750836633        4.3881097513
  H        22.7226870066        5.7624352939        4.1842863680
  C        23.0771406120        4.3834358557        5.8563657681
  O        22.0730958703        4.6410423416        6.5979396228
  O        24.0793267631        3.7587360382        6.3562486230
  C        21.8891646910        3.8888683615        3.3163742437
  H        22.3459329910        4.0147566303        2.3757726942
  H        21.8266007616        2.7487697845        3.4967705452
  C        20.5633179411        4.7549823337        3.2153829462
  H        20.3655247155        5.2350854609        4.2570904624
  C        20.9375048924        5.9165018505        2.3171333901
  O        21.7038265794        5.8466323213        1.3417183443
  O        20.2674082466        6.9881001727        2.6142231557
  C        19.0844481469        4.5084704541        2.5965804662
  H        19.1038429631        4.2109993352        1.5675580204
  H        18.6059594020        5.5218110457        2.6288439282
  C        18.2874214220        3.4800126566        3.3616083727
  H        18.7434775388        2.5544336854        3.0842752014
  C        18.3725168460        3.5858369227        4.8385185443
  O        18.2641953443        4.7375719803        5.2292292183
  O        18.7395721145        2.6560189316        5.5871566554
  C        16.8391892143        3.3983380472        3.1182041561
  H        16.8675141318        2.7776041407        2.2116461195
  H        16.3959682170        2.7563182106        3.8330318577
  C        16.1536538023        4.6543441227        2.9135811872
  H        16.6333232541        5.6645729622        3.2270835323
  C        16.0298149976        4.6806111793        1.3726335571
  O        16.3614805093        5.7667514324        0.6840116190
  O        15.7358520557        3.5588718812        0.9209440140
  C        14.8664648218        4.5860673895        3.8131979536
  H        15.1619725114        4.3225759330        4.8169345009
  H        14.6527477971        5.7114109766        3.9601771475
  C        14.5627350962        1.6384626889        3.3178667052
  O        14.7120617842        1.5733748632        2.1748124491
  O        14.4902636631        1.5918787617        4.4808450619
  C        13.7158586818        3.8757395246        3.3052109439
  H        13.5346772274        4.2914800726        2.3367087740
  C        12.3511477842        3.3984607300        3.7645627613
  H        12.0928688528        2.6778303331        2.9953456435
  H        12.2253213667        2.8253137216        4.7499865334
  C        11.4612971955        4.6316455462        3.4553380561
  H        11.5931379020        4.6294022862        2.3225233041
  C        12.0417679921        5.8379799200        4.0452351624
  O        12.8194688155        5.7492039913        5.1747245011
  O        11.8497625462        7.0197211053        3.6193251459
  C         9.9038259350        4.6130923134        3.3879171751
  H         9.4517649704        4.5402742225        4.3758821638
  H         9.6270586794        5.6836066031        3.0517033597
  C         9.2996223631        3.6149736796        2.4322137450
  H         9.6254025260        2.6079009443        2.7723014420
  C         9.9773129225        3.6773018726        0.9348971232
  O         9.5540585053        2.7381227499        0.1703686545
  O        10.9089570217        4.5610881606        0.7241722518
  C         7.7515292668        3.5878326011        2.5166771195
  H         7.3314031320        4.5925065076        2.0289211500
  H         7.3315608180        2.7171249631        1.9558977055
  C         7.1359741331        3.7373412527        3.9678064703
  H         7.7063413920        3.0444460130        4.7045902024
  C         7.2489585899        5.2995838646        4.2163400738
  O         6.9360064482        5.8427585610        3.1070180884
  O         7.5955546884        5.8294139652        5.3223158707
  C         5.6027627060        3.4817214730        4.0584283324
  H         5.1635586324        3.7753622656        3.1003537313
  H         5.1690279229        3.9167461195        4.9474791153
  C         5.2568369956        1.8000455672        4.2676895015
  H         6.1568676535        1.4925976610        3.7017078119
  C         5.5450657633        1.6298525838        5.8338687904
  O         5.7044198466        2.6957486589        6.6714934453
  O         5.6902152105        0.3912209384        6.0766037388
  C         3.8359498379        1.5996983081        3.6592628803
  H         3.9453905716        1.6118620575        2.5902477282
  H         3.6205134433        0.4751669199        3.8950881433
  C         2.6894286672        2.6732615188        3.9556589681
  H         3.1198656632        3.6828772856        3.7102608711
  C         1.4541145513        2.6909119682        2.8154917553
  O         1.7658943970        3.1205217935        1.6691641609
  O         0.2874161242        2.5845267135        3.3461264789
  C         2.2731032354        2.6229214966        5.4642241977
  H         2.3236363268        1.5706658229        5.7949995703
  H         2.8276025661        3.2115863811        6.1811736748
  H         1.2265134474        2.8068978683        5.5748586195
 Cu        19.9362459553        3.9574519461        6.9260148393
 Pb        13.3974020457        4.2168797469        6.4699767822
  O        20.7387593453        7.0310162623       10.4092569993
  H        21.1542686033        6.1795978995       10.1140160245
  H        20.6400837664        7.0051640712       11.3592001721
  O        18.1615582198        4.6960670377       10.2073116740
  H        18.8990432149        4.5644894737       10.9038250517
  H        17.8358926140        5.6774399330       10.4059091795
  O        15.1097633622        1.6011710289        7.6978400180
  H        15.0931931233        1.6880022177        8.6852879519
  H        14.9952521653        0.5182754139        7.7880132335
  O        12.2929972416        5.8616860291        8.4688231202
  H        12.3339640493        5.7509440374        9.4420309828
  H        12.3773385544        6.9423908332        8.3749268659
  O        19.0689269832        5.8984963815        7.2399114473
  H        18.0949215897        5.7814156069        7.1536830207
  H        19.1717047636        6.9029853943        7.0259690744
  O        21.2945982395        2.6474123573        6.2659671596
  H        22.2422069113        2.6967330515        6.5470402310
  H        21.1738352744        1.6529169547        6.2335967152
  O        17.4538802143        0.3948351006        4.5116144618
  H        17.4564860970       -0.7494674595        4.3596628148
  H        18.4250919625        0.4124281273        4.8767647915
  O        14.7992646118        5.8669735631        7.6091366888
  H        15.6216884160        5.7918368529        7.0336406908
  H        14.7377321435        6.9050721196        7.4667243854
  O        10.7253584061        1.5632769769        5.8374160450
  H        10.7582788674        0.4529504114        5.8412679815
  H        10.6338835153        1.5921324848        4.8314371631
  O        24.2782788561        4.6825995001        9.1316213405
  H        24.2419462565        4.5795739232        8.1629624232
  H        25.1729130053        5.0068595955        9.3587193752
  O         9.4629969187        4.5662205009        7.3240392033
  H         9.1456714288        4.6063360525        8.2636882878
  H         8.6386250189        4.6674529219        6.7614566293
  O        11.6840581364        8.1134473986        7.0696176633
  H        11.6484307877        9.0099668860        6.6504701318
  H        11.6082043909        7.1248140757        6.6743968464
  O        16.3042526208        5.8884022218        5.8149975436
  H        17.1368719428        5.6081790220        5.3475705705
  H        16.3425953014        6.9133751231        5.6964724588
  O        13.0080923159       -0.8136165195        8.1091622804
  H        12.7034566148       -0.8110816640        9.1203233482
  H        14.0138515200       -0.8054106364        8.1300407777
  O        19.5462320026        2.6664676909        9.0690347547
  H        19.5392045199        1.6596397977        9.0750201727
  H        20.4344709845        2.8045006504        9.4933056800
  O        20.2387750558        8.1105032078        5.5837434023
  H        20.5229546236        8.1003066275        4.5905407241
  H        20.0545539073        9.0670514921        5.7035031166
  O        14.6760036500        7.0488973061        2.7379418681
  H        15.3498241322        6.9954299631        1.9560487260
  H        14.4037748891        8.0625682667        2.9420145032
  O        10.9215727928        1.5937306742        8.6740438247
  H        10.1244656293        1.6395053640        9.2735759399
  H        10.5084118109        1.6084386292        7.7183910526
  O        14.1561699446        2.7041921743       11.1539506741
  H        13.9425810002        1.7114421902       11.3864059743
  H        15.0057332857        2.8506260482       11.7567690139
  O        15.9870863969        3.6275524846        9.0916213334
  H        16.9345301959        3.8154272793        9.1340350403
  H        15.6092530942        4.4612116564        9.4684227724
  O        14.3605659653        5.8794872073       11.1317104089
  H        14.0196979174        4.9803633844       11.0999255220
  H        15.2234625857        5.7994053203       11.6407083096
  O        21.5099261615        4.6347738270        9.8251169473
  H        21.3381014659        4.6292529819        8.8710806207
  H        22.4929963672        4.7564241560        9.8976711285
     166
 i =      317, time =       95.100, E =     -1044.4556338296
  C        27.9364283667        5.6718187018        6.2321741397
  O        27.8924250349        6.9889940613        6.3197118127
  O        28.8763760379        4.7941134373        6.0873130363
  C        26.5981294543        4.8113399470        6.3638513122
  H        26.6113099496        3.9187608307        5.7907518173
  H        26.7038739428        4.5218434189        7.4077769148
  C        25.4497852287        5.8781048068        6.0805931637
  H        24.4919567582        5.7991989205        6.7296445672
  H        25.8001270869        6.9602318436        6.2202757409
  C        25.2028148643        5.8208759016        4.5612164194
  H        26.2272719090        5.6713355265        4.2079425550
  C        25.1479343865        6.9031670851        3.0292797832
  O        25.2809514844        8.0917627854        2.8976724323
  O        25.2847903755        5.8443537759        2.1551524612
  C        24.4662913333        4.5748165460        4.0677535471
  H        24.5558101413        4.5391591842        2.9645745088
  H        24.9297376197        3.7180914719        4.5518958659
  C        23.0049292262        4.6761242347        4.3904540618
  H        22.7276394305        5.7673987919        4.1917434217
  C        23.0752556180        4.3844888076        5.8575466195
  O        22.0730941421        4.6410039938        6.5965844845
  O        24.0799082804        3.7575681612        6.3583854243
  C        21.8909357849        3.8894469640        3.3180611124
  H        22.3445656369        4.0176194096        2.3794276594
  H        21.8238946478        2.7474912770        3.4941998381
  C        20.5607685000        4.7527751155        3.2153756984
  H        20.3696186367        5.2374270001        4.2538321073
  C        20.9366734411        5.9154492300        2.3166028560
  O        21.7050198084        5.8461214371        1.3408808255
  O        20.2688288479        6.9863144040        2.6127970621
  C        19.0867808528        4.5103514633        2.5967706912
  H        19.1156932156        4.2101008732        1.5647116495
  H        18.6044332247        5.5205900203        2.6317772207
  C        18.2887296762        3.4779516927        3.3619240082
  H        18.7416025599        2.5560952693        3.0843973186
  C        18.3754658594        3.5858366105        4.8389113975
  O        18.2638282186        4.7354843750        5.2305373283
  O        18.7399787838        2.6551236173        5.5868957273
  C        16.8429141560        3.4013324062        3.1181824837
  H        16.8665086677        2.7817330079        2.2167950710
  H        16.3927733313        2.7653443029        3.8356327040
  C        16.1569996269        4.6556941950        2.9130110146
  H        16.6328556603        5.6650373729        3.2237238692
  C        16.0321343003        4.6797405226        1.3715019571
  O        16.3591877160        5.7657960571        0.6815707775
  O        15.7384498845        3.5596028739        0.9201171780
  C        14.8662414748        4.5840595780        3.8097708339
  H        15.1610013465        4.3207296962        4.8079656564
  H        14.6503466272        5.7168867717        3.9546771733
  C        14.5627710977        1.6346970001        3.3188308651
  O        14.7138690649        1.5712367183        2.1743447759
  O        14.4909933389        1.5907572915        4.4762546796
  C        13.7134485620        3.8767537298        3.3011317514
  H        13.5313966608        4.2982295251        2.3340824491
  C        12.3520205132        3.3966788781        3.7615861532
  H        12.0900350140        2.6795738072        2.9915231534
  H        12.2282220861        2.8296297863        4.7458379923
  C        11.4591445721        4.6307990346        3.4541355400
  H        11.5914623446        4.6306669940        2.3231541132
  C        12.0416904077        5.8397817995        4.0462789324
  O        12.8188963683        5.7488394137        5.1744375855
  O        11.8516274410        7.0195939065        3.6228770638
  C         9.9012510899        4.6120861064        3.3848290920
  H         9.4418805275        4.5501663088        4.3683219240
  H         9.6292239505        5.6800981808        3.0543949868
  C         9.3007797959        3.6148871257        2.4308435519
  H         9.6247633390        2.6103129542        2.7659184252
  C         9.9770567535        3.6756732946        0.9330589217
  O         9.5538048000        2.7406932212        0.1696098613
  O        10.9078596066        4.5616198873        0.7238460943
  C         7.7503191743        3.5866054966        2.5144622919
  H         7.3239553898        4.5950432909        2.0281480640
  H         7.3345877895        2.7194124631        1.9592331521
  C         7.1364450988        3.7329615679        3.9673581064
  H         7.7110381238        3.0440347040        4.7100207452
  C         7.2494235432        5.2976234575        4.2169378809
  O         6.9343620888        5.8437702825        3.1072287542
  O         7.5951861916        5.8294930566        5.3230327516
  C         5.5996341155        3.4791393956        4.0580793181
  H         5.1584964571        3.7686679821        3.1053798145
  H         5.1583861361        3.9118134994        4.9461154308
  C         5.2551814011        1.7956516173        4.2668384570
  H         6.1611914286        1.4824127671        3.7032604778
  C         5.5462993524        1.6279561112        5.8344081033
  O         5.7045475160        2.6975273026        6.6703832343
  O         5.6938632872        0.3905851038        6.0791535373
  C         3.8384984102        1.5994448663        3.6569787527
  H         3.9455467737        1.6152568480        2.5942426763
  H         3.6120731079        0.4708709363        3.8967984263
  C         2.6901199275        2.6741676751        3.9550661322
  H         3.1189947535        3.6841185049        3.7066426194
  C         1.4537747721        2.6877780119        2.8153491710
  O         1.7645847309        3.1174160875        1.6662917345
  O         0.2871454334        2.5839283135        3.3449906180
  C         2.2703642754        2.6218686442        5.4660696939
  H         2.3292081784        1.5687949909        5.7942833438
  H         2.8232685678        3.2164310840        6.1735486381
  H         1.2287803343        2.8125147636        5.5795136194
 Cu        19.9368604833        3.9566797561        6.9257327232
 Pb        13.3976326974        4.2182559346        6.4709719769
  O        20.7382507818        7.0298279103       10.4101555119
  H        21.1498340379        6.1839729948       10.1071718519
  H        20.6353411482        7.0076148728       11.3514149677
  O        18.1576664409        4.6903420053       10.2156241060
  H        18.8981639523        4.5749977222       10.9113918871
  H        17.8340955304        5.6728032960       10.4083895537
  O        15.1097728720        1.6017809269        7.6972963832
  H        15.0949899686        1.6797978199        8.6861346451
  H        15.0000767560        0.5265588679        7.7820396006
  O        12.2913841677        5.8643876652        8.4685739202
  H        12.3391333915        5.7461505063        9.4368608042
  H        12.3805083781        6.9396570463        8.3696278757
  O        19.0658870553        5.8994405655        7.2435753628
  H        18.0961220797        5.7796026825        7.1491143273
  H        19.1766695307        6.8954512109        7.0351773456
  O        21.2950422257        2.6459150298        6.2649215802
  H        22.2437318603        2.6973838437        6.5502814529
  H        21.1817770234        1.6596822701        6.2178484989
  O        17.4511953788        0.3942043233        4.5089543592
  H        17.4451270540       -0.7525009234        4.3581491924
  H        18.4258675197        0.4095421289        4.8674662163
  O        14.7990071985        5.8648399068        7.6101623962
  H        15.6193295608        5.7940963836        7.0286833974
  H        14.7330841698        6.8938135112        7.4674078259
  O        10.7223997176        1.5634253199        5.8396327661
  H        10.7636342410        0.4541725044        5.8361438662
  H        10.6298965761        1.5939971437        4.8356180285
  O        24.2787612280        4.6835172351        9.1302183555
  H        24.2457861661        4.5760971017        8.1557145465
  H        25.1817704016        4.9938298815        9.3669714414
  O         9.4629561819        4.5660999436        7.3245467524
  H         9.1489676599        4.6151374210        8.2657868282
  H         8.6296914243        4.6678953816        6.7624358426
  O        11.6840577270        8.1147209554        7.0729862670
  H        11.6493596053        9.0099375665        6.6460311833
  H        11.6046935258        7.1199922492        6.6820007941
  O        16.3036641399        5.8886110232        5.8133728584
  H        17.1357003623        5.6136358226        5.3462080546
  H        16.3336470891        6.9199511447        5.6990722285
  O        13.0126642241       -0.8118706555        8.1116030544
  H        12.7095500021       -0.8142446766        9.1214156413
  H        14.0154489370       -0.8048482606        8.1312883094
  O        19.5491155114        2.6660242308        9.0690976660
  H        19.5388597615        1.6651907904        9.0632689878
  H        20.4342087611        2.8013361284        9.4931131525
  O        20.2374789502        8.1110145859        5.5859995872
  H        20.5241907365        8.0902738670        4.5944104702
  H        20.0506574219        9.0659743090        5.7006751573
  O        14.6781245132        7.0490082657        2.7341515718
  H        15.3425037781        6.9964900013        1.9468920305
  H        14.4097578097        8.0612311473        2.9403957769
  O        10.9176255186        1.5935655129        8.6735142939
  H        10.1227772158        1.6382773237        9.2789572773
  H        10.5121618904        1.6020967211        7.7098307890
  O        14.1557784259        2.7026927678       11.1560997383
  H        13.9458288188        1.7011769021       11.3796187254
  H        14.9970343627        2.8544232759       11.7612223353
  O        15.9846847003        3.6285647863        9.0920870346
  H        16.9320918510        3.8170188286        9.1301190032
  H        15.6049551623        4.4548434937        9.4744327339
  O        14.3617580545        5.8781566822       11.1338092405
  H        14.0254558793        4.9805170458       11.1058620398
  H        15.2182946162        5.8000108820       11.6467370757
  O        21.5128421805        4.6387805843        9.8246765426
  H        21.3448647652        4.6275677443        8.8668742188
  H        22.4955553174        4.7570620276        9.8968710862
     166
 i =      318, time =       95.400, E =     -1044.4556524094
  C        27.9374727941        5.6690666420        6.2311699008
  O        27.8967812884        6.9883161012        6.3160605475
  O        28.8742006490        4.7912144712        6.0918226630
  C        26.5994731692        4.8129208582        6.3650860409
  H        26.6166770788        3.9183351761        5.7849941904
  H        26.7069444734        4.5174605512        7.4032826233
  C        25.4497461425        5.8764425837        6.0812383391
  H        24.4958427952        5.7961476540        6.7319537904
  H        25.7971462052        6.9538614959        6.2243063771
  C        25.2022708739        5.8188448573        4.5599179398
  H        26.2284788146        5.6686681542        4.2079496049
  C        25.1494466979        6.9052517862        3.0272253898
  O        25.2848822157        8.0922781192        2.8950799529
  O        25.2853713289        5.8459160598        2.1511155377
  C        24.4655800635        4.5759694342        4.0690755124
  H        24.5565012931        4.5324316330        2.9677440993
  H        24.9277747646        3.7262832744        4.5527720459
  C        23.0069679292        4.6771501528        4.3931308664
  H        22.7297977546        5.7712095737        4.1972378434
  C        23.0741388389        4.3857459138        5.8598785589
  O        22.0728406043        4.6418684243        6.5953239711
  O        24.0802088723        3.7568721898        6.3602352437
  C        21.8923400173        3.8898957609        3.3196976418
  H        22.3454980501        4.0191053470        2.3802651119
  H        21.8230888043        2.7485868149        3.4912100037
  C        20.5577508737        4.7508076078        3.2160593666
  H        20.3725152923        5.2396605814        4.2501300918
  C        20.9360936475        5.9144129115        2.3159940865
  O        21.7068069779        5.8453290974        1.3398544777
  O        20.2695771039        6.9849985635        2.6116769608
  C        19.0897016691        4.5117843712        2.5970082338
  H        19.1271296988        4.2104709545        1.5623344837
  H        18.6043139519        5.5187444711        2.6334657144
  C        18.2902385909        3.4766091110        3.3623177190
  H        18.7412941851        2.5594957365        3.0844240951
  C        18.3792148336        3.5859110049        4.8395600514
  O        18.2627473155        4.7337493436        5.2322603262
  O        18.7403053647        2.6545503523        5.5869686288
  C        16.8457854889        3.4039097522        3.1187051139
  H        16.8660728363        2.7855270106        2.2215635677
  H        16.3901584656        2.7749795981        3.8372730366
  C        16.1601973496        4.6574928576        2.9119465086
  H        16.6308358892        5.6669168004        3.2224102800
  C        16.0341783259        4.6791805619        1.3705306253
  O        16.3574445037        5.7650484866        0.6791707388
  O        15.7414008834        3.5598104124        0.9194465556
  C        14.8658271266        4.5820265982        3.8063250640
  H        15.1580424149        4.3180209418        4.8007834605
  H        14.6488436884        5.7214769597        3.9501518171
  C        14.5627658234        1.6311903673        3.3193583152
  O        14.7155091057        1.5692429948        2.1736243036
  O        14.4920024449        1.5900167281        4.4717243594
  C        13.7110576987        3.8780520839        3.2967982060
  H        13.5289114788        4.3047369209        2.3300304365
  C        12.3530389937        3.3952733566        3.7579892178
  H        12.0862825911        2.6790506166        2.9878817534
  H        12.2319496040        2.8327170615        4.7406550270
  C        11.4565721883        4.6298503300        3.4525373291
  H        11.5905044277        4.6340016190        2.3254041149
  C        12.0413297671        5.8411579130        4.0477034680
  O        12.8180686098        5.7490123296        5.1744831124
  O        11.8540287860        7.0192789029        3.6262474790
  C         9.8986582842        4.6116614549        3.3821966999
  H         9.4335684528        4.5592396957        4.3626345262
  H         9.6305950807        5.6746447247        3.0559201285
  C         9.3019542546        3.6148123021        2.4294845671
  H         9.6272810547        2.6123930984        2.7595865961
  C         9.9767466240        3.6744720270        0.9315279435
  O         9.5534129496        2.7435833887        0.1688373807
  O        10.9067291332        4.5617674262        0.7237347389
  C         7.7490356524        3.5859187482        2.5120159407
  H         7.3192982088        4.5976349594        2.0280826278
  H         7.3375940702        2.7220739612        1.9634093851
  C         7.1367255387        3.7284325589        3.9666101401
  H         7.7119182899        3.0408569961        4.7176566753
  C         7.2503814337        5.2956011192        4.2178596376
  O         6.9323836650        5.8448530346        3.1072793977
  O         7.5945456107        5.8293959364        5.3231918932
  C         5.5971097493        3.4761593656        4.0572844438
  H         5.1520702833        3.7616508863        3.1081464707
  H         5.1456281724        3.9037058285        4.9439261538
  C         5.2541752117        1.7901683904        4.2662616633
  H         6.1659209798        1.4745552219        3.7048146027
  C         5.5473634805        1.6253787193        5.8343877002
  O         5.7047223064        2.6993967414        6.6697161607
  O         5.6976754940        0.3901308213        6.0816005708
  C         3.8403751082        1.5985496860        3.6539159832
  H         3.9454044776        1.6193566802        2.5936547101
  H         3.6059354791        0.4657856766        3.8990197145
  C         2.6908805925        2.6758197767        3.9545772991
  H         3.1197681659        3.6856194825        3.7041698001
  C         1.4535823183        2.6850084803        2.8154627023
  O         1.7635111452        3.1141712574        1.6630285090
  O         0.2873788156        2.5835835418        3.3446499761
  C         2.2680318553        2.6207671525        5.4678004362
  H         2.3352486922        1.5674589810        5.7929283750
  H         2.8221219575        3.2221524451        6.1670388711
  H         1.2316796741        2.8200399673        5.5812993342
 Cu        19.9373034433        3.9562947385        6.9254090942
 Pb        13.3977530818        4.2195727261        6.4718901577
  O        20.7375485712        7.0286644482       10.4108112142
  H        21.1463288533        6.1886799404       10.0995590162
  H        20.6318046383        7.0099479720       11.3461799549
  O        18.1537348781        4.6847978272       10.2244799172
  H        18.8945814885        4.5841947552       10.9189588514
  H        17.8318340927        5.6677136129       10.4095524727
  O        15.1097611569        1.6025152464        7.6970998916
  H        15.0974571046        1.6716463448        8.6861302877
  H        15.0044192209        0.5339693617        7.7746536760
  O        12.2902679367        5.8665481584        8.4683659216
  H        12.3429772223        5.7416431915        9.4304392432
  H        12.3847589089        6.9373253732        8.3645041477
  O        19.0632409872        5.9001967113        7.2468990418
  H        18.0980889932        5.7768162097        7.1435291722
  H        19.1775594018        6.8865617003        7.0441533603
  O        21.2954984225        2.6454496439        6.2640204895
  H        22.2467674815        2.6994070161        6.5523013382
  H        21.1882653144        1.6617292204        6.2016370084
  O        17.4486924054        0.3930481470        4.5064137243
  H        17.4328409060       -0.7513800596        4.3583515974
  H        18.4216454821        0.4081791253        4.8591520666
  O        14.7983915487        5.8626986817        7.6110602364
  H        15.6174949801        5.7935777813        7.0235480795
  H        14.7302185815        6.8843969831        7.4668997801
  O        10.7194288228        1.5639316921        5.8418000831
  H        10.7695357139        0.4567660347        5.8313400438
  H        10.6259330028        1.5992647135        4.8420266406
  O        24.2792008559        4.6843662465        9.1287107353
  H        24.2484675132        4.5722814658        8.1482106639
  H        25.1892633488        4.9808973299        9.3757813607
  O         9.4629060003        4.5659938170        7.3255816230
  H         9.1527460291        4.6203931463        8.2692264463
  H         8.6208934215        4.6664137328        6.7652380289
  O        11.6847979186        8.1153397167        7.0760837050
  H        11.6494456285        9.0111222161        6.6407724856
  H        11.5985590220        7.1163956669        6.6902755129
  O        16.3033970540        5.8885976998        5.8113376019
  H        17.1347926214        5.6201210083        5.3426834408
  H        16.3224486115        6.9237932308        5.7008332928
  O        13.0171171379       -0.8100200494        8.1144077315
  H        12.7182547581       -0.8172672904        9.1226023470
  H        14.0149136476       -0.8046036437        8.1339715692
  O        19.5510614277        2.6662177817        9.0693105565
  H        19.5372336775        1.6699541178        9.0518558543
  H        20.4333743259        2.8000444248        9.4907425676
  O        20.2360952332        8.1114796780        5.5881718969
  H        20.5235320080        8.0819248612        4.5994213796
  H        20.0466440511        9.0637816961        5.6978652533
  O        14.6806609222        7.0493301685        2.7301259287
  H        15.3349273037        6.9986799253        1.9375651275
  H        14.4178517816        8.0597102323        2.9396970838
  O        10.9137236004        1.5938167503        8.6727308833
  H        10.1236252204        1.6354574263        9.2828492658
  H        10.5176099815        1.5973088408        7.7037974611
  O        14.1550753189        2.7010467312       11.1584855469
  H        13.9468042950        1.6923534538       11.3724271057
  H        14.9897518882        2.8592188746       11.7663887645
  O        15.9818873074        3.6303009443        9.0920435480
  H        16.9309188020        3.8177389022        9.1257815865
  H        15.5981221890        4.4474464495        9.4811438184
  O        14.3631350812        5.8764726062       11.1353672523
  H        14.0328960153        4.9787889381       11.1108990676
  H        15.2150080219        5.7999403518       11.6543214415
  O        21.5150576972        4.6424858118        9.8243532670
  H        21.3503196225        4.6232740617        8.8634029898
  H        22.4966849734        4.7561539138        9.8955046599
     166
 i =      319, time =       95.700, E =     -1044.4561144285
  C        27.9386975548        5.6664401220        6.2306996734
  O        27.9007993744        6.9875317176        6.3128743262
  O        28.8724756682        4.7884993701        6.0958804658
  C        26.6002265937        4.8137361317        6.3665491951
  H        26.6203407107        3.9187381078        5.7766945403
  H        26.7075474240        4.5130644619        7.3985902722
  C        25.4492650862        5.8742410471        6.0823179941
  H        24.4994198496        5.7945174592        6.7353310566
  H        25.7945071749        6.9461831453        6.2291333191
  C        25.2019372284        5.8167982150        4.5589653199
  H        26.2291067129        5.6653461576        4.2088638113
  C        25.1508989506        6.9063259391        3.0251072297
  O        25.2889875014        8.0920379895        2.8928170711
  O        25.2853609959        5.8473846207        2.1474398514
  C        24.4644030058        4.5764441693        4.0701255877
  H        24.5566350726        4.5253583412        2.9695943105
  H        24.9259825624        3.7339704141        4.5535449488
  C        23.0078694595        4.6781732691        4.3954331871
  H        22.7315666832        5.7767174013        4.2013554565
  C        23.0726994549        4.3867226458        5.8619693470
  O        22.0727970946        4.6426109398        6.5943894833
  O        24.0805296343        3.7566289525        6.3625039846
  C        21.8940191167        3.8895960231        3.3215857584
  H        22.3452071053        4.0227500364        2.3814331662
  H        21.8238040150        2.7523331113        3.4874429817
  C        20.5548309610        4.7491709687        3.2163989213
  H        20.3759678762        5.2433011888        4.2464047955
  C        20.9364399895        5.9133975953        2.3153220756
  O        21.7082589731        5.8448562345        1.3394450234
  O        20.2704242693        6.9837309439        2.6108547245
  C        19.0931852558        4.5127850204        2.5969697106
  H        19.1369860764        4.2113953987        1.5604437113
  H        18.6064821013        5.5173616830        2.6364013647
  C        18.2914397033        3.4757492765        3.3629732053
  H        18.7425295168        2.5618956114        3.0862706169
  C        18.3834039375        3.5866923521        4.8397633076
  O        18.2619033481        4.7322056904        5.2345226577
  O        18.7400472748        2.6548041107        5.5874517749
  C        16.8485654312        3.4068090382        3.1190024493
  H        16.8627636908        2.7866109651        2.2272700305
  H        16.3878979130        2.7847575971        3.8410805456
  C        16.1639662744        4.6584936548        2.9109671031
  H        16.6287911014        5.6694778653        3.2239048803
  C        16.0362175009        4.6782958331        1.3689957769
  O        16.3560762684        5.7641830890        0.6769719310
  O        15.7438595040        3.5602190863        0.9194064111
  C        14.8655354521        4.5808470975        3.8026821629
  H        15.1554018806        4.3182973980        4.7918395701
  H        14.6481177960        5.7265558192        3.9443056921
  C        14.5632938102        1.6282458554        3.3199279988
  O        14.7169420962        1.5679463812        2.1724931267
  O        14.4931180588        1.5895105806        4.4676447583
  C        13.7087368721        3.8794919477        3.2919410473
  H        13.5259030466        4.3115408824        2.3256333383
  C        12.3535235177        3.3941861103        3.7539516294
  H        12.0815590450        2.6784888793        2.9832986137
  H        12.2340936636        2.8355578525        4.7331459510
  C        11.4540598335        4.6290457262        3.4516323621
  H        11.5879426275        4.6399108876        2.3274272885
  C        12.0408084091        5.8424526035        4.0494015623
  O        12.8174087169        5.7487628336        5.1739063196
  O        11.8569200044        7.0186708408        3.6294736981
  C         9.8967445096        4.6112676923        3.3789381177
  H         9.4259740120        4.5698314396        4.3553812510
  H         9.6303992425        5.6685313553        3.0566490598
  C         9.3030867605        3.6150814789        2.4272576904
  H         9.6318027270        2.6118062480        2.7549651170
  C         9.9763692836        3.6736708474        0.9303899909
  O         9.5525345416        2.7463576101        0.1685761379
  O        10.9057636066        4.5620045930        0.7237719000
  C         7.7483721998        3.5851060676        2.5096750634
  H         7.3146078244        4.6002616731        2.0307015980
  H         7.3378799317        2.7222687252        1.9671953052
  C         7.1368945376        3.7239330811        3.9658688019
  H         7.7123604101        3.0367972199        4.7230089885
  C         7.2508315020        5.2941086211        4.2187094522
  O         6.9306293161        5.8454835694        3.1077785714
  O         7.5934976917        5.8293755135        5.3233344055
  C         5.5948145986        3.4727826435        4.0575477635
  H         5.1470879753        3.7560720231        3.1117053680
  H         5.1329015213        3.8981917339        4.9431913235
  C         5.2528332167        1.7859262899        4.2662222665
  H         6.1706731091        1.4660899714        3.7083025864
  C         5.5481552263        1.6224107096        5.8349604157
  O         5.7051407217        2.7016888180        6.6686654243
  O         5.7011009321        0.3894734925        6.0836833369
  C         3.8428371669        1.5978603589        3.6513847165
  H         3.9475069785        1.6238252486        2.5914730156
  H         3.5996076352        0.4626458403        3.9017861323
  C         2.6925488426        2.6774924033        3.9534935117
  H         3.1182116114        3.6846480179        3.7023770007
  C         1.4533077048        2.6829896176        2.8162739061
  O         1.7625898249        3.1112134997        1.6599501596
  O         0.2874319070        2.5837791165        3.3440155590
  C         2.2653808456        2.6192932330        5.4689199320
  H         2.3405188878        1.5652213045        5.7913785892
  H         2.8208414610        3.2275935247        6.1582153012
  H         1.2338672718        2.8277082828        5.5843828842
 Cu        19.9375334101        3.9558472407        6.9250891206
 Pb        13.3979118819        4.2209803796        6.4727276693
  O        20.7364286380        7.0269895600       10.4110031997
  H        21.1437654768        6.1928502478       10.0943055893
  H        20.6267270671        7.0111665799       11.3445852756
  O        18.1498984830        4.6798082485       10.2328880540
  H        18.8909641696        4.5955257350       10.9277915840
  H        17.8311731211        5.6614202133       10.4106491875
  O        15.1095135089        1.6033386972        7.6972107081
  H        15.0978174968        1.6642629933        8.6858666073
  H        15.0070058387        0.5378057785        7.7677057123
  O        12.2893825669        5.8681804518        8.4685876528
  H        12.3498289012        5.7348968039        9.4245023761
  H        12.3900158913        6.9344472820        8.3581643708
  O        19.0609235896        5.9012104249        7.2505299622
  H        18.1000110990        5.7727229429        7.1382584349
  H        19.1812286691        6.8790669956        7.0517669691
  O        21.2965675292        2.6454057934        6.2632081590
  H        22.2494170294        2.7029939759        6.5574088088
  H        21.1950762381        1.6643794646        6.1872549418
  O        17.4466077459        0.3921399882        4.5039526893
  H        17.4190099261       -0.7489558687        4.3594181380
  H        18.4137933308        0.4052861231        4.8495536346
  O        14.7973928838        5.8609103174        7.6119511636
  H        15.6165316839        5.7922029293        7.0200107733
  H        14.7246571426        6.8777377149        7.4690578375
  O        10.7158144597        1.5642550896        5.8442066985
  H        10.7755812448        0.4589525236        5.8263874778
  H        10.6202973359        1.6023183864        4.8521086295
  O        24.2798761102        4.6849822833        9.1273944296
  H        24.2489335025        4.5724302935        8.1405062940
  H        25.1949330581        4.9683319009        9.3832605004
  O         9.4624994588        4.5662514986        7.3264447083
  H         9.1565880909        4.6253818236        8.2720093866
  H         8.6122885498        4.6624128375        6.7702807002
  O        11.6861204225        8.1159656613        7.0793737674
  H        11.6524657588        9.0123994411        6.6351223788
  H        11.5919418997        7.1151979110        6.6973717598
  O        16.3032643569        5.8885149567        5.8092311297
  H        17.1347702482        5.6276054793        5.3415058170
  H        16.3116314924        6.9272758611        5.7019149984
  O        13.0218087231       -0.8086500235        8.1176564276
  H        12.7289269606       -0.8218482574        9.1214890827
  H        14.0154296626       -0.8039770952        8.1375915526
  O        19.5529436789        2.6661011684        9.0692578512
  H        19.5339871861        1.6733220916        9.0408364030
  H        20.4308433164        2.7960321203        9.4874043682
  O        20.2350280464        8.1112027213        5.5902518297
  H        20.5218469229        8.0714908606        4.6061988927
  H        20.0452834831        9.0617255352        5.6957555135
  O        14.6827739129        7.0493605644        2.7263714537
  H        15.3259504069        7.0006783271        1.9315889565
  H        14.4254378793        8.0562252302        2.9379208920
  O        10.9094785205        1.5945451757        8.6713362408
  H        10.1262115583        1.6328788796        9.2876644280
  H        10.5226480049        1.5913806510        7.7002514745
  O        14.1542828114        2.6989427253       11.1610543047
  H        13.9462121746        1.6828536192       11.3647888723
  H        14.9824975012        2.8628113089       11.7749868995
  O        15.9795630949        3.6316955439        9.0921095560
  H        16.9315528681        3.8187250881        9.1214383867
  H        15.5924743862        4.4420674757        9.4860533186
  O        14.3643207518        5.8746726854       11.1374831663
  H        14.0413708996        4.9768282310       11.1149206753
  H        15.2108003600        5.8004158215       11.6618987546
  O        21.5174619069        4.6468211818        9.8239033594
  H        21.3572083984        4.6193876899        8.8604015450
  H        22.4978486048        4.7575441158        9.8947671717
     166
 i =      320, time =       96.000, E =     -1044.4580317684
  C        27.9405708170        5.6643077641        6.2307758702
  O        27.9046709719        6.9872734739        6.3098436039
  O        28.8711207515        4.7853940906        6.0995374243
  C        26.6007145724        4.8144425868        6.3676782267
  H        26.6243425487        3.9196398338        5.7689822117
  H        26.7102939841        4.5125788237        7.3941810982
  C        25.4478442797        5.8724461699        6.0836413074
  H        24.5035518062        5.7938000805        6.7359302534
  H        25.7909181151        6.9395655124        6.2322051410
  C        25.2016871275        5.8154814411        4.5584784968
  H        26.2274580671        5.6624338862        4.2109147286
  C        25.1526508254        6.9068316061        3.0224578354
  O        25.2924158588        8.0916182825        2.8910733179
  O        25.2850495345        5.8495135154        2.1444242588
  C        24.4637187962        4.5770501264        4.0716600519
  H        24.5576554889        4.5168701354        2.9703382824
  H        24.9262892133        3.7407940987        4.5532126340
  C        23.0087449074        4.6792152382        4.3981721738
  H        22.7349619571        5.7805328886        4.2054019216
  C        23.0713668611        4.3881498100        5.8637163040
  O        22.0730553730        4.6427940338        6.5933423478
  O        24.0811087287        3.7568328971        6.3647327224
  C        21.8957469100        3.8893936416        3.3239604572
  H        22.3443320194        4.0276605108        2.3800774915
  H        21.8253103154        2.7546133387        3.4873739725
  C        20.5517109117        4.7473740414        3.2163777668
  H        20.3773428173        5.2475114991        4.2403982101
  C        20.9368491256        5.9119710832        2.3146250256
  O        21.7101788019        5.8442509381        1.3391901098
  O        20.2718057722        6.9826354868        2.6105024945
  C        19.0967208486        4.5144607085        2.5965239570
  H        19.1485329510        4.2144988976        1.5568513776
  H        18.6099700464        5.5173222676        2.6377316323
  C        18.2928196833        3.4746127808        3.3632116087
  H        18.7436703792        2.5619769350        3.0851005549
  C        18.3871085193        3.5875811890        4.8402158560
  O        18.2618120347        4.7305063202        5.2372702865
  O        18.7395390903        2.6556574345        5.5876416603
  C        16.8519924846        3.4102927940        3.1196653903
  H        16.8565582006        2.7883042153        2.2347974364
  H        16.3844341416        2.7945775964        3.8470425371
  C        16.1664012139        4.6597582562        2.9101960502
  H        16.6272291934        5.6695686632        3.2270982731
  C        16.0390023979        4.6772391687        1.3674588921
  O        16.3547097149        5.7636007363        0.6744107603
  O        15.7462182657        3.5612521706        0.9197239996
  C        14.8655204876        4.5796490937        3.7989160899
  H        15.1548972556        4.3177486531        4.7836604452
  H        14.6459882885        5.7269332451        3.9377380599
  C        14.5645792492        1.6252890043        3.3206684156
  O        14.7179348110        1.5665689368        2.1719094124
  O        14.4939109494        1.5893186940        4.4642051092
  C        13.7060111630        3.8810354594        3.2876436180
  H        13.5212329972        4.3215991358        2.3186427393
  C        12.3527585229        3.3927448973        3.7503480124
  H        12.0782013970        2.6780399719        2.9752014704
  H        12.2346595265        2.8364353254        4.7227835513
  C        11.4520190635        4.6278027550        3.4512928896
  H        11.5858799942        4.6454616005        2.3300521501
  C        12.0412543907        5.8438961146        4.0514672793
  O        12.8172744780        5.7486749094        5.1737858461
  O        11.8601890575        7.0174192914        3.6322010953
  C         9.8952209415        4.6110987303        3.3760465590
  H         9.4199764368        4.5796425595        4.3499965256
  H         9.6300626127        5.6620071271        3.0584342243
  C         9.3053164920        3.6151561836        2.4248060796
  H         9.6341637156        2.6103968449        2.7496779181
  C         9.9756417528        3.6735497283        0.9299604070
  O         9.5516541898        2.7485073509        0.1680793144
  O        10.9056680832        4.5622998545        0.7235869188
  C         7.7474185511        3.5849991586        2.5075564311
  H         7.3130305202        4.6012553827        2.0349482388
  H         7.3374160230        2.7247382533        1.9694919548
  C         7.1369145585        3.7193556299        3.9656011626
  H         7.7126747099        3.0314992545        4.7274757797
  C         7.2506090543        5.2919046710        4.2200553383
  O         6.9288161043        5.8462848632        3.1084345549
  O         7.5921439798        5.8296644660        5.3235713670
  C         5.5923462519        3.4694611624        4.0578154736
  H         5.1427941171        3.7510269981        3.1142407323
  H         5.1186686678        3.8921252540        4.9440708445
  C         5.2512645723        1.7817086841        4.2660832878
  H         6.1742626551        1.4614839560        3.7100946262
  C         5.5489153015        1.6195148471        5.8351548379
  O         5.7060032834        2.7034671766        6.6673087873
  O         5.7046779762        0.3896117800        6.0859416499
  C         3.8448302654        1.5971825862        3.6484024352
  H         3.9529270020        1.6283670089        2.5905124258
  H         3.5937530816        0.4576538651        3.9051836425
  C         2.6930529387        2.6790650523        3.9521566279
  H         3.1165599174        3.6815815364        3.6986325202
  C         1.4531786556        2.6814710501        2.8172195801
  O         1.7619458402        3.1079207395        1.6569826599
  O         0.2878932547        2.5837581705        3.3428536946
  C         2.2626545997        2.6189157740        5.4688213682
  H         2.3473935114        1.5633948041        5.7911426232
  H         2.8228336815        3.2355229840        6.1507791204
  H         1.2357174089        2.8337498284        5.5861473548
 Cu        19.9380350801        3.9552856612        6.9249051258
 Pb        13.3981446879        4.2224542215        6.4736928857
  O        20.7347126441        7.0247768245       10.4111404806
  H        21.1382697560        6.1958531767       10.0919556182
  H        20.6247094697        7.0108691919       11.3456112317
  O        18.1457768196        4.6748866751       10.2417020305
  H        18.8865729241        4.6047575104       10.9345549922
  H        17.8306643213        5.6561174345       10.4117166220
  O        15.1091629233        1.6033707009        7.6973484750
  H        15.0992836842        1.6591746731        8.6851954728
  H        15.0069793561        0.5411141935        7.7613881478
  O        12.2880622981        5.8696218905        8.4689505713
  H        12.3565622052        5.7245879050        9.4188213201
  H        12.3946371568        6.9326912704        8.3528034228
  O        19.0589865137        5.9022027813        7.2548133279
  H        18.1016432233        5.7694753727        7.1315455679
  H        19.1874057051        6.8743187725        7.0596710393
  O        21.2970304094        2.6454708059        6.2623973388
  H        22.2503676875        2.7062240949        6.5603374406
  H        21.2005717648        1.6668812574        6.1750652239
  O        17.4442234387        0.3919659720        4.5012136011
  H        17.4041840138       -0.7458674729        4.3604827819
  H        18.4062046415        0.4072558132        4.8374831136
  O        14.7966490870        5.8592218199        7.6132477823
  H        15.6141457554        5.7909691358        7.0172873613
  H        14.7196909445        6.8737663208        7.4734380355
  O        10.7124226350        1.5645320632        5.8470685736
  H        10.7835115783        0.4625335103        5.8222903112
  H        10.6154146389        1.6081785210        4.8589551981
  O        24.2810049129        4.6851108280        9.1259895311
  H        24.2515010523        4.5730464415        8.1331785496
  H        25.1998474014        4.9577427566        9.3903364131
  O         9.4621921435        4.5664751568        7.3268038312
  H         9.1603577785        4.6296011231        8.2762731774
  H         8.6035050533        4.6561683327        6.7770999893
  O        11.6874413562        8.1171548875        7.0826982150
  H        11.6557888590        9.0131314204        6.6311545312
  H        11.5825935531        7.1167098674        6.7040275304
  O        16.3034338009        5.8893316427        5.8069718992
  H        17.1349800781        5.6358476198        5.3389616130
  H        16.3003428529        6.9291984589        5.7017597605
  O        13.0256552068       -0.8078116868        8.1210611052
  H        12.7409561109       -0.8251752073        9.1201307379
  H        14.0155674229       -0.8024294560        8.1379387165
  O        19.5549101378        2.6659809228        9.0687129593
  H        19.5299521089        1.6758627291        9.0286608999
  H        20.4296677507        2.7921602407        9.4872304880
  O        20.2341248625        8.1118541157        5.5923483688
  H        20.5195092921        8.0632455448        4.6139112238
  H        20.0444319399        9.0633599153        5.6961641764
  O        14.6857166738        7.0490784542        2.7231302850
  H        15.3184416471        7.0025576387        1.9261317163
  H        14.4343598865        8.0514547175        2.9343514797
  O        10.9056172263        1.5952134683        8.6697678203
  H        10.1271205474        1.6298248245        9.2908772653
  H        10.5295921047        1.5853730239        7.6996078660
  O        14.1532799652        2.6966785141       11.1631259530
  H        13.9465255177        1.6725353958       11.3547953251
  H        14.9745871312        2.8668415456       11.7816229107
  O        15.9771705257        3.6325271332        9.0922905964
  H        16.9316925624        3.8206327237        9.1182956569
  H        15.5866119503        4.4369934439        9.4911319862
  O        14.3658601141        5.8732504368       11.1390895556
  H        14.0506760708        4.9727238628       11.1176517771
  H        15.2087346321        5.7996365589       11.6672651180
  O        21.5191503267        4.6514144936        9.8237867217
  H        21.3636266819        4.6174654076        8.8589349206
  H        22.5022791453        4.7584027999        9.8914291875
     166
 i =      321, time =       96.300, E =     -1044.4623050329
  C        27.9420812403        5.6616955277        6.2299843648
  O        27.9088369019        6.9867961967        6.3072147127
  O        28.8698687502        4.7820484736        6.1039555843
  C        26.6017028342        4.8149142556        6.3693848230
  H        26.6279494209        3.9186706434        5.7594714475
  H        26.7147106622        4.5093256016        7.3901534763
  C        25.4466598300        5.8702181116        6.0854355132
  H        24.5085647613        5.7945604198        6.7388197008
  H        25.7883676254        6.9330197139        6.2357419414
  C        25.2017838607        5.8140317627        4.5576395272
  H        26.2268687854        5.6620447850        4.2132396759
  C        25.1539518078        6.9071118708        3.0206155710
  O        25.2957132519        8.0911265873        2.8885747903
  O        25.2842892023        5.8517022801        2.1414601682
  C        24.4623555438        4.5782478557        4.0723724070
  H        24.5574283759        4.5083327955        2.9717796417
  H        24.9255939856        3.7482026167        4.5547390902
  C        23.0102271909        4.6806229043        4.4010532805
  H        22.7362966010        5.7821395175        4.2086636852
  C        23.0701350117        4.3900218236        5.8659158212
  O        22.0732250725        4.6431329114        6.5928465929
  O        24.0813695279        3.7568901814        6.3672540501
  C        21.8969143301        3.8891675252        3.3262057592
  H        22.3426047270        4.0305760592        2.3764040331
  H        21.8241217257        2.7578275801        3.4875578235
  C        20.5491148191        4.7463074475        3.2159657781
  H        20.3788740318        5.2497806760        4.2333469292
  C        20.9376509715        5.9104976238        2.3134730784
  O        21.7118523298        5.8437072192        1.3392324475
  O        20.2732278253        6.9811257647        2.6097253030
  C        19.0995940556        4.5158154214        2.5967110106
  H        19.1574166270        4.2181747433        1.5538698101
  H        18.6110525529        5.5184160385        2.6394525348
  C        18.2942609361        3.4733693959        3.3631530810
  H        18.7422734680        2.5598692177        3.0842412084
  C        18.3913919189        3.5884335855        4.8396511757
  O        18.2616708296        4.7281823732        5.2401140180
  O        18.7394517118        2.6569629355        5.5871895746
  C        16.8554569602        3.4144478685        3.1207737952
  H        16.8500794903        2.7912849182        2.2421401084
  H        16.3790385199        2.8027841098        3.8525547211
  C        16.1686307590        4.6612908450        2.9098148006
  H        16.6248857398        5.6706167044        3.2306248658
  C        16.0421018935        4.6763758709        1.3653271605
  O        16.3533142335        5.7633000056        0.6713253173
  O        15.7478922511        3.5625858376        0.9193111709
  C        14.8650656680        4.5782441093        3.7939786111
  H        15.1545612889        4.3142893727        4.7776856603
  H        14.6417356725        5.7261788385        3.9323250446
  C        14.5659566500        1.6225015085        3.3209561113
  O        14.7189189016        1.5652813346        2.1712368127
  O        14.4947119765        1.5887411780        4.4608972216
  C        13.7034129763        3.8824668061        3.2827194350
  H        13.5175214890        4.3320571883        2.3105282407
  C        12.3521986191        3.3911696822        3.7473877914
  H        12.0752328277        2.6807417312        2.9667804895
  H        12.2385229308        2.8363967877        4.7115479462
  C        11.4501444100        4.6255077862        3.4505479784
  H        11.5816318754        4.6525085324        2.3328674122
  C        12.0420060542        5.8459685728        4.0527962016
  O        12.8173763712        5.7487440737        5.1727284029
  O        11.8635404923        7.0159624100        3.6353379150
  C         9.8936536055        4.6114775925        3.3733039386
  H         9.4134886341        4.5858298560        4.3440940571
  H         9.6288454523        5.6559172397        3.0586525866
  C         9.3070478430        3.6150654277        2.4221052085
  H         9.6372253633        2.6082705527        2.7450113381
  C         9.9744836617        3.6731413906        0.9297935803
  O         9.5509645969        2.7506210468        0.1673796025
  O        10.9061998126        4.5626980966        0.7236906168
  C         7.7464333386        3.5845092448        2.5054079262
  H         7.3113771131        4.5997553912        2.0399814784
  H         7.3374947844        2.7255026684        1.9718904253
  C         7.1362361946        3.7146941879        3.9656861922
  H         7.7091908723        3.0253173960        4.7311462931
  C         7.2497698475        5.2897794975        4.2210113462
  O         6.9272582747        5.8467495182        3.1089153475
  O         7.5912383319        5.8295495081        5.3237176288
  C         5.5903887186        3.4659743082        4.0575297834
  H         5.1390385816        3.7483301785        3.1163603903
  H         5.1047204342        3.8850662045        4.9445212802
  C         5.2500738818        1.7780998773        4.2662628954
  H         6.1768610442        1.4569430391        3.7111191991
  C         5.5495317005        1.6173186686        5.8356771891
  O         5.7070907746        2.7052100391        6.6651863929
  O         5.7083084037        0.3899511260        6.0877853438
  C         3.8463203972        1.5968454031        3.6453310473
  H         3.9586410298        1.6289347695        2.5887087251
  H         3.5860599551        0.4537216726        3.9067501369
  C         2.6937580473        2.6801475310        3.9501701177
  H         3.1171590699        3.6775802946        3.6958743205
  C         1.4527251845        2.6793697606        2.8176647228
  O         1.7620466937        3.1046817481        1.6535111206
  O         0.2880060155        2.5840755653        3.3415838637
  C         2.2604498322        2.6183434873        5.4675618103
  H         2.3540924855        1.5618246218        5.7926000467
  H         2.8224446692        3.2435772108        6.1436880572
  H         1.2338892650        2.8371358675        5.5892746595
 Cu        19.9383750485        3.9549098606        6.9247787664
 Pb        13.3984178129        4.2239883768        6.4746651678
  O        20.7327491087        7.0223797556       10.4116885383
  H        21.1333725642        6.1972398298       10.0898450976
  H        20.6245627027        7.0097467117       11.3500019928
  O        18.1419195095        4.6702308952       10.2502408019
  H        18.8830176179        4.6107100155       10.9421788301
  H        17.8334070935        5.6513843318       10.4130789352
  O        15.1085892695        1.6035425832        7.6973667879
  H        15.1007855448        1.6548917307        8.6851526664
  H        15.0086475456        0.5386241185        7.7527623341
  O        12.2868336823        5.8706908890        8.4694407616
  H        12.3611372271        5.7137385003        9.4155137314
  H        12.3984914768        6.9308787324        8.3495110553
  O        19.0573695648        5.9028555499        7.2589456852
  H        18.1041734759        5.7663783382        7.1239481124
  H        19.1940170680        6.8698320661        7.0682604850
  O        21.2974803285        2.6450824119        6.2613717134
  H        22.2527767818        2.7094249955        6.5624249551
  H        21.2033034261        1.6684887038        6.1627663305
  O        17.4415862212        0.3914630681        4.4986047076
  H        17.3926895927       -0.7404699661        4.3617650053
  H        18.3982419047        0.4094249517        4.8267074381
  O        14.7962422646        5.8577813690        7.6151031208
  H        15.6144759801        5.7887699943        7.0172679278
  H        14.7137763525        6.8716317884        7.4798271339
  O        10.7087623685        1.5654602509        5.8501265681
  H        10.7921973777        0.4656202353        5.8184037562
  H        10.6103596313        1.6148849877        4.8682347992
  O        24.2818135309        4.6854867523        9.1245758632
  H        24.2562841955        4.5746195661        8.1255576795
  H        25.2049538572        4.9481280675        9.3970337802
  O         9.4625011305        4.5674451562        7.3274907436
  H         9.1630752524        4.6340559801        8.2800549423
  H         8.5957087703        4.6496821195        6.7821246750
  O        11.6893919344        8.1176580614        7.0862301119
  H        11.6601107580        9.0131062317        6.6249447466
  H        11.5743344911        7.1169584935        6.7082062787
  O        16.3033261821        5.8901319005        5.8054247067
  H        17.1390094087        5.6427126096        5.3342817538
  H        16.2896792813        6.9321864735        5.6990391261
  O        13.0290795240       -0.8070629790        8.1239515747
  H        12.7543012504       -0.8281992163        9.1158773573
  H        14.0143318825       -0.8049365064        8.1369478055
  O        19.5568317545        2.6653193442        9.0683171357
  H        19.5265476732        1.6778710414        9.0194236099
  H        20.4290551798        2.7859713962        9.4862356003
  O        20.2335094195        8.1130058528        5.5943248631
  H        20.5149424447        8.0548342866        4.6236258205
  H        20.0436663428        9.0650784387        5.6978162816
  O        14.6881025307        7.0491628065        2.7197756869
  H        15.3097404832        7.0054296507        1.9234854667
  H        14.4424351040        8.0463835479        2.9279704527
  O        10.9015375538        1.5954739110        8.6684948424
  H        10.1262409458        1.6261380287        9.2916482678
  H        10.5369008199        1.5803986602        7.6992619809
  O        14.1523758277        2.6937451223       11.1647697046
  H        13.9483300591        1.6674336838       11.3454641756
  H        14.9651626863        2.8710077896       11.7873172773
  O        15.9746533077        3.6331631095        9.0925812568
  H        16.9320294682        3.8219392545        9.1170785518
  H        15.5811516583        4.4326985714        9.4951626953
  O        14.3676545750        5.8718632331       11.1404651730
  H        14.0598458020        4.9682374879       11.1205941261
  H        15.2079051160        5.8005843506       11.6716058369
  O        21.5210293709        4.6566884439        9.8236453396
  H        21.3700812962        4.6133494233        8.8567227428
  H        22.5071487540        4.7576791057        9.8870447098
     166
 i =      322, time =       96.600, E =     -1044.4679739861
  C        27.9431241036        5.6593855367        6.2289406891
  O        27.9136996857        6.9867361206        6.3045925743
  O        28.8681155739        4.7790757153        6.1085967303
  C        26.6025459193        4.8151793131        6.3709444828
  H        26.6288015189        3.9190779322        5.7518839206
  H        26.7181438960        4.5034816548        7.3870572406
  C        25.4453474826        5.8679573578        6.0875854441
  H        24.5139396770        5.7960796454        6.7384576756
  H        25.7900059828        6.9254070654        6.2412634729
  C        25.2016459622        5.8127089793        4.5558629728
  H        26.2247240941        5.6627954723        4.2194599771
  C        25.1553423770        6.9080850143        3.0194512195
  O        25.2988684833        8.0910523726        2.8854837156
  O        25.2834320863        5.8535653901        2.1389155990
  C        24.4616736864        4.5793416068        4.0734483515
  H        24.5565576039        4.5017529708        2.9731505925
  H        24.9260629591        3.7545367455        4.5579926437
  C        23.0115093163        4.6822248417        4.4037783666
  H        22.7375955846        5.7825012382        4.2122217489
  C        23.0694579800        4.3913963256        5.8689332372
  O        22.0730641958        4.6435201878        6.5924965398
  O        24.0817377706        3.7565731754        6.3697979990
  C        21.8979007169        3.8893901064        3.3274821047
  H        22.3386193003        4.0349079876        2.3731917447
  H        21.8224100254        2.7622457290        3.4872914234
  C        20.5466274563        4.7455591575        3.2158350560
  H        20.3821571944        5.2520944617        4.2246995349
  C        20.9385265994        5.9089752108        2.3126759958
  O        21.7139181533        5.8431336056        1.3392125406
  O        20.2746315376        6.9795693220        2.6088583740
  C        19.1021382828        4.5174073469        2.5962520626
  H        19.1669297843        4.2205881902        1.5505044542
  H        18.6111688101        5.5233745200        2.6403482639
  C        18.2957907176        3.4729335652        3.3633019397
  H        18.7401973564        2.5570007146        3.0823739344
  C        18.3958008558        3.5893425777        4.8383354709
  O        18.2612924628        4.7267325416        5.2432209056
  O        18.7396959869        2.6578872207        5.5870019698
  C        16.8592167870        3.4181700665        3.1212576528
  H        16.8396406454        2.7950118919        2.2509934984
  H        16.3744994408        2.8097399731        3.8604230868
  C        16.1708306744        4.6626496164        2.9083026994
  H        16.6219416342        5.6722711559        3.2345705226
  C        16.0442713067        4.6760047288        1.3633013498
  O        16.3520132221        5.7628941331        0.6682078076
  O        15.7501540914        3.5641516997        0.9190487660
  C        14.8647558619        4.5767188566        3.7898719090
  H        15.1543395783        4.3115930490        4.7742516463
  H        14.6389588654        5.7243597466        3.9270102009
  C        14.5673662436        1.6198661824        3.3206785311
  O        14.7201845276        1.5642887630        2.1711631616
  O        14.4948452112        1.5876168924        4.4578114654
  C        13.7014273564        3.8843751845        3.2782091687
  H        13.5120937823        4.3416402560        2.3047594754
  C        12.3515906270        3.3890637362        3.7439582527
  H        12.0731043332        2.6818479373        2.9581685175
  H        12.2431186188        2.8347840694        4.7019181627
  C        11.4487510803        4.6236848078        3.4510596592
  H        11.5747025449        4.6586322495        2.3369374798
  C        12.0422255159        5.8481192737        4.0545692123
  O        12.8172197870        5.7485779713        5.1725265924
  O        11.8666595406        7.0149958172        3.6384349803
  C         9.8924051353        4.6112165893        3.3709633925
  H         9.4059490762        4.5911175169        4.3401617202
  H         9.6295042753        5.6489064650        3.0595742019
  C         9.3080680320        3.6144950786        2.4198238940
  H         9.6380178647        2.6077800350        2.7403765548
  C         9.9731161884        3.6727231109        0.9290356365
  O         9.5495982923        2.7519256003        0.1673310249
  O        10.9064653897        4.5629502687        0.7235689027
  C         7.7452154044        3.5848748238        2.5024769588
  H         7.3120795852        4.5983064215        2.0470931279
  H         7.3384945346        2.7243749045        1.9741898379
  C         7.1356618925        3.7096423405        3.9649254265
  H         7.7046328949        3.0188103007        4.7352711533
  C         7.2491232525        5.2878748210        4.2223397057
  O         6.9257060788        5.8461856143        3.1097739762
  O         7.5906495195        5.8292030838        5.3238693451
  C         5.5884597423        3.4620645440        4.0575004393
  H         5.1366431239        3.7439795813        3.1162940276
  H         5.0931975363        3.8793167963        4.9460995756
  C         5.2482372436        1.7748881029        4.2658685920
  H         6.1774658080        1.4552817111        3.7125714446
  C         5.5499589520        1.6152773822        5.8362202597
  O         5.7076906873        2.7059527402        6.6633689057
  O         5.7113657722        0.3904913224        6.0896331497
  C         3.8476094684        1.5961866171        3.6428158870
  H         3.9633912837        1.6310049020        2.5841207715
  H         3.5769997152        0.4528434595        3.9070401914
  C         2.6944215866        2.6815392698        3.9476827207
  H         3.1173316200        3.6744732939        3.6947901730
  C         1.4513236436        2.6769518952        2.8174802913
  O         1.7618645185        3.1011942857        1.6501908568
  O         0.2885117449        2.5846813318        3.3410100452
  C         2.2575491033        2.6180283611        5.4662101599
  H         2.3572674243        1.5588362831        5.7923484103
  H         2.8237593400        3.2499984497        6.1387743994
  H         1.2310320139        2.8403919467        5.5931543883
 Cu        19.9387031940        3.9548150456        6.9244843388
 Pb        13.3987301943        4.2254679913        6.4756501846
  O        20.7313272682        7.0202072771       10.4114876010
  H        21.1308380649        6.1968740888       10.0904683462
  H        20.6248828543        7.0087841342       11.3539527280
  O        18.1386186250        4.6655777124       10.2587726187
  H        18.8793900523        4.6198314716       10.9483872286
  H        17.8357656019        5.6466506878       10.4135784383
  O        15.1077761647        1.6033195821        7.6967332470
  H        15.1013366466        1.6521650004        8.6836432680
  H        15.0106269931        0.5344149877        7.7421733141
  O        12.2857982235        5.8717223878        8.4696588527
  H        12.3661467869        5.7030982890        9.4145165191
  H        12.4027627761        6.9292955110        8.3475156287
  O        19.0550302344        5.9040076416        7.2634325418
  H        18.1083976225        5.7653120989        7.1154549427
  H        19.2005197266        6.8693858009        7.0793961403
  O        21.2987411292        2.6449047681        6.2605377147
  H        22.2567006313        2.7123037864        6.5664596127
  H        21.2046454351        1.6676175210        6.1477484592
  O        17.4394234145        0.3909688692        4.4960196566
  H        17.3816860289       -0.7309307910        4.3625948641
  H        18.3912606526        0.4143401834        4.8186947832
  O        14.7963148372        5.8566091237        7.6168389957
  H        15.6154941003        5.7874237998        7.0167018925
  H        14.7075749030        6.8714287294        7.4872448503
  O        10.7050300699        1.5658217862        5.8527162087
  H        10.7999137372        0.4658946270        5.8157167247
  H        10.6044882931        1.6207003438        4.8796347547
  O        24.2829798068        4.6858997519        9.1239042783
  H        24.2593709785        4.5744737868        8.1204872442
  H        25.2122927680        4.9362169028        9.4034968474
  O         9.4634040596        4.5687415479        7.3277003102
  H         9.1664652104        4.6377981670        8.2834955047
  H         8.5899360604        4.6472758779        6.7875271313
  O        11.6913112581        8.1177166823        7.0896435947
  H        11.6656420110        9.0129637168        6.6188542040
  H        11.5661008203        7.1171605158        6.7129628500
  O        16.3034140250        5.8900961298        5.8039729234
  H        17.1435142970        5.6509506343        5.3308879147
  H        16.2793330695        6.9356147916        5.6948956168
  O        13.0327746205       -0.8065157145        8.1275216092
  H        12.7663213576       -0.8310774417        9.1118447074
  H        14.0140414386       -0.8085838173        8.1343255309
  O        19.5590738567        2.6646904396        9.0680899795
  H        19.5242837098        1.6796083513        9.0100312207
  H        20.4278301660        2.7803450164        9.4860034121
  O        20.2324457580        8.1142506438        5.5958889455
  H        20.5100705818        8.0471118853        4.6348199789
  H        20.0429343455        9.0677658667        5.7003548382
  O        14.6905372113        7.0490436875        2.7172376599
  H        15.3016492400        7.0077606360        1.9219053540
  H        14.4514346187        8.0411133638        2.9209968491
  O        10.8966388825        1.5958224250        8.6673805013
  H        10.1269258478        1.6219017951        9.2935138851
  H        10.5446302396        1.5752349552        7.7000367041
  O        14.1514135067        2.6912357554       11.1671581616
  H        13.9487010039        1.6627766926       11.3344841999
  H        14.9527827296        2.8758977813       11.7928133925
  O        15.9725834218        3.6339244919        9.0934302051
  H        16.9348168196        3.8254233002        9.1170494818
  H        15.5765313054        4.4341927659        9.4981852449
  O        14.3691034758        5.8699219394       11.1416058854
  H        14.0662204198        4.9606296322       11.1246295634
  H        15.2088310553        5.8009036598       11.6758362649
  O        21.5228273951        4.6618162442        9.8225118652
  H        21.3788690977        4.6113484946        8.8544755496
  H        22.5102184966        4.7555131277        9.8823050588
     166
 i =      323, time =       96.900, E =     -1044.4747752421
  C        27.9436104945        5.6574566293        6.2274251679
  O        27.9185809909        6.9867373299        6.3016060207
  O        28.8662049132        4.7763300993        6.1138447540
  C        26.6028289708        4.8158955234        6.3718484031
  H        26.6306211561        3.9172933032        5.7477871379
  H        26.7221977396        4.4971259699        7.3838259384
  C        25.4442922686        5.8660073260        6.0899457693
  H        24.5183782402        5.7960604868        6.7373958611
  H        25.7911412579        6.9191572522        6.2469255784
  C        25.2013282442        5.8113110517        4.5538856651
  H        26.2233353682        5.6658517715        4.2284156835
  C        25.1568762607        6.9092385367        3.0191480727
  O        25.3012361204        8.0912378511        2.8824002097
  O        25.2825478106        5.8564529216        2.1363910166
  C        24.4614138772        4.5803734207        4.0742661196
  H        24.5544356538        4.4953049323        2.9766539627
  H        24.9257661249        3.7598135817        4.5614027305
  C        23.0126098684        4.6832301387        4.4060509009
  H        22.7387568012        5.7830955657        4.2171755153
  C        23.0683420198        4.3924246621        5.8719798038
  O        22.0724214683        4.6436762897        6.5930207576
  O        24.0825436283        3.7558070335        6.3724980019
  C        21.8990459712        3.8900777552        3.3294867495
  H        22.3340332563        4.0399189268        2.3710365596
  H        21.8209218326        2.7680301543        3.4887961295
  C        20.5444083211        4.7439524374        3.2162397089
  H        20.3839444021        5.2517749950        4.2144622736
  C        20.9392658380        5.9076462824        2.3118712537
  O        21.7157500585        5.8427017043        1.3391802483
  O        20.2758694552        6.9781870635        2.6073515015
  C        19.1046354019        4.5193318312        2.5957968227
  H        19.1769219993        4.2235212467        1.5495431308
  H        18.6128003121        5.5261309977        2.6391528069
  C        18.2974076182        3.4727594860        3.3631391340
  H        18.7387638875        2.5552941092        3.0813919147
  C        18.3998037759        3.5905770435        4.8365038040
  O        18.2609395279        4.7251599258        5.2459134595
  O        18.7401385749        2.6589932962        5.5864065545
  C        16.8625602276        3.4214838181        3.1208945155
  H        16.8284314187        2.7969832600        2.2581927518
  H        16.3690580699        2.8161093558        3.8684646777
  C        16.1729436009        4.6629607868        2.9069568298
  H        16.6190347532        5.6727978202        3.2358679727
  C        16.0465758779        4.6753401000        1.3616419128
  O        16.3503154405        5.7625424047        0.6649729031
  O        15.7525660341        3.5656080225        0.9179777390
  C        14.8641992996        4.5751123133        3.7853756781
  H        15.1552505346        4.3068501521        4.7715485888
  H        14.6365621918        5.7215830995        3.9219307772
  C        14.5686930566        1.6176005498        3.3201517837
  O        14.7215617772        1.5633082067        2.1708690500
  O        14.4948462093        1.5869796972        4.4548121027
  C        13.6996244403        3.8863471185        3.2743702424
  H        13.5054899061        4.3534510148        2.2993338547
  C        12.3514576703        3.3873567576        3.7400760359
  H        12.0706561667        2.6806674057        2.9466917096
  H        12.2464418847        2.8313253638        4.6949848073
  C        11.4467321067        4.6219997217        3.4520950873
  H        11.5666253582        4.6638075134        2.3424410008
  C        12.0428629296        5.8499608989        4.0562724683
  O        12.8174485269        5.7490926372        5.1724073848
  O        11.8700014158        7.0141405245        3.6416913225
  C         9.8910222035        4.6108143103        3.3687940634
  H         9.3986485805        4.5946091085        4.3339526038
  H         9.6297455108        5.6426262604        3.0574906897
  C         9.3095915691        3.6131595282        2.4175767778
  H         9.6388994995        2.6097814365        2.7357112184
  C         9.9722706961        3.6710963450        0.9284546221
  O         9.5483699695        2.7525438832        0.1674976300
  O        10.9065685528        4.5634978627        0.7229901507
  C         7.7444557498        3.5854886578        2.4991772033
  H         7.3114003969        4.5938513560        2.0541480983
  H         7.3410138145        2.7220639213        1.9768875344
  C         7.1354041701        3.7048716120        3.9642968602
  H         7.6997586574        3.0137966289        4.7402711028
  C         7.2482663125        5.2850895795        4.2231106176
  O         6.9245482806        5.8450543680        3.1103602000
  O         7.5901004343        5.8288770453        5.3240983536
  C         5.5862826090        3.4589640380        4.0577259149
  H         5.1343560990        3.7387631623        3.1156560263
  H         5.0836474683        3.8749202078        4.9492089750
  C         5.2467045823        1.7710888289        4.2653310302
  H         6.1777920508        1.4520322970        3.7136623317
  C         5.5505955192        1.6131452776        5.8361573759
  O         5.7085671691        2.7063798757        6.6609387141
  O         5.7140962320        0.3908379127        6.0918637496
  C         3.8489797113        1.5958907251        3.6404797980
  H         3.9662094291        1.6339345138        2.5817536989
  H         3.5692517863        0.4542187801        3.9081628012
  C         2.6954355464        2.6829032931        3.9458896603
  H         3.1165756442        3.6714922736        3.6939799630
  C         1.4501705951        2.6746817183        2.8175639467
  O         1.7610416185        3.0984171522        1.6466213729
  O         0.2892499310        2.5849415180        3.3401529512
  C         2.2557854255        2.6175354444        5.4643713864
  H         2.3621192855        1.5588120367        5.7911880047
  H         2.8267716981        3.2584221313        6.1344010779
  H         1.2284089685        2.8439814731        5.6013069653
 Cu        19.9386744859        3.9545022706        6.9241454693
 Pb        13.3989499381        4.2271303682        6.4766270388
  O        20.7301463811        7.0182573072       10.4107085705
  H        21.1250579312        6.1944048871       10.0912664604
  H        20.6238646491        7.0085885318       11.3616460532
  O        18.1356131489        4.6604756930       10.2672221418
  H        18.8728614154        4.6281683167       10.9546294501
  H        17.8397601272        5.6405132318       10.4153240423
  O        15.1067996290        1.6022533638        7.6960621580
  H        15.1016249080        1.6490891209        8.6835146992
  H        15.0142172767        0.5257481335        7.7309608481
  O        12.2851086998        5.8721313507        8.4688360224
  H        12.3722384118        5.6942322084        9.4105833595
  H        12.4044778914        6.9273875815        8.3483332600
  O        19.0528735222        5.9051651137        7.2682569289
  H        18.1136783342        5.7622643688        7.1054413267
  H        19.2103774516        6.8722898389        7.0905570723
  O        21.3003885561        2.6451591600        6.2594161118
  H        22.2599301555        2.7142874063        6.5686215915
  H        21.2038308341        1.6640809978        6.1327645540
  O        17.4373449017        0.3903300749        4.4934555062
  H        17.3715074364       -0.7214065312        4.3640033959
  H        18.3816917255        0.4197431736        4.8121856989
  O        14.7963185857        5.8558405906        7.6187943873
  H        15.6169229112        5.7836354141        7.0149308294
  H        14.6992516614        6.8728089643        7.4959670782
  O        10.7014004888        1.5661951924        5.8552507272
  H        10.8067869222        0.4656890325        5.8124138726
  H        10.5975295388        1.6264644086        4.8920233976
  O        24.2844224118        4.6860758172        9.1236103242
  H        24.2624425154        4.5748796139        8.1154646376
  H        25.2195913578        4.9228107623        9.4090487314
  O         9.4641092217        4.5698857387        7.3284512491
  H         9.1721755112        4.6404714718        8.2850578667
  H         8.5860130141        4.6449098831        6.7919608764
  O        11.6930270911        8.1180307201        7.0934579436
  H        11.6697364100        9.0088436242        6.6143838437
  H        11.5608277069        7.1169679096        6.7185070646
  O        16.3033033645        5.8893182522        5.8022219308
  H        17.1461355004        5.6596310470        5.3287421661
  H        16.2717623537        6.9368721022        5.6920334396
  O        13.0362317516       -0.8060138417        8.1318734185
  H        12.7796255699       -0.8310066043        9.1067225365
  H        14.0126608758       -0.8114097273        8.1313610404
  O        19.5606337777        2.6637228809        9.0676797229
  H        19.5239361944        1.6806593578        8.9994349496
  H        20.4269774149        2.7724447102        9.4856404003
  O        20.2311844074        8.1149474949        5.5973205741
  H        20.5069092644        8.0415268846        4.6447732277
  H        20.0423489507        9.0691214657        5.7015960484
  O        14.6931345876        7.0485834749        2.7148894284
  H        15.2940247940        7.0106625363        1.9196230535
  H        14.4576889352        8.0366128545        2.9145334840
  O        10.8922033110        1.5956284182        8.6659547064
  H        10.1273456628        1.6178232638        9.2923777462
  H        10.5517779693        1.5707308020        7.7013679248
  O        14.1503910863        2.6889432005       11.1697741285
  H        13.9484689781        1.6603589667       11.3242087717
  H        14.9400022384        2.8802100420       11.7990863032
  O        15.9708126061        3.6346370397        9.0939433761
  H        16.9372954132        3.8289907508        9.1178443378
  H        15.5705530924        4.4375012551        9.4995511902
  O        14.3705443778        5.8676100777       11.1429442100
  H        14.0696409370        4.9512949401       11.1273124160
  H        15.2097706492        5.8012537887       11.6817889980
  O        21.5244461516        4.6663559610        9.8213840909
  H        21.3852323402        4.6084267440        8.8513532000
  H        22.5132438039        4.7520946307        9.8799811716
     166
 i =      324, time =       97.200, E =     -1044.4826364012
  C        27.9432844845        5.6553318721        6.2262537326
  O        27.9224184780        6.9876828032        6.2984750566
  O        28.8638355403        4.7735767032        6.1188109170
  C        26.6033203507        4.8168495301        6.3718613021
  H        26.6328703416        3.9167245938        5.7453566564
  H        26.7243913047        4.4903800465        7.3810733670
  C        25.4430443338        5.8644916999        6.0925235347
  H        24.5199677338        5.7937717919        6.7373886069
  H        25.7897962091        6.9136541967        6.2537833911
  C        25.2008437412        5.8102075303        4.5518373786
  H        26.2231728535        5.6658001772        4.2359903340
  C        25.1592223818        6.9101173103        3.0187703221
  O        25.3034380090        8.0919613783        2.8791615414
  O        25.2818189945        5.8587963214        2.1338095567
  C        24.4610085885        4.5816894662        4.0747968153
  H        24.5515708968        4.4898717106        2.9789387709
  H        24.9244215263        3.7629485705        4.5646354841
  C        23.0134953612        4.6839080693        4.4081108126
  H        22.7400199477        5.7817435563        4.2228736809
  C        23.0672293320        4.3931569955        5.8747738387
  O        22.0714121042        4.6439889990        6.5937473272
  O        24.0834990877        3.7548756111        6.3747564670
  C        21.9011396641        3.8907819339        3.3313428006
  H        22.3318061537        4.0426835447        2.3667067673
  H        21.8166716485        2.7690046030        3.4894219247
  C        20.5430956622        4.7422215839        3.2163767001
  H        20.3854608456        5.2503617329        4.2055123152
  C        20.9397335309        5.9063469217        2.3112707319
  O        21.7173011363        5.8421149050        1.3391426262
  O        20.2767603878        6.9772283286        2.6058923240
  C        19.1079944078        4.5201172244        2.5956510084
  H        19.1888117831        4.2269614160        1.5464279690
  H        18.6144508383        5.5266378908        2.6378204287
  C        18.2988258935        3.4727392041        3.3629499140
  H        18.7382678495        2.5543855727        3.0815589727
  C        18.4041095902        3.5910320992        4.8346232599
  O        18.2608695389        4.7230481326        5.2483343594
  O        18.7404390025        2.6602050235        5.5857317596
  C        16.8653862481        3.4249656796        3.1200469662
  H        16.8172288774        2.7979959339        2.2662936870
  H        16.3650537051        2.8207570651        3.8776899221
  C        16.1751808677        4.6638483499        2.9055844437
  H        16.6161298763        5.6714811292        3.2349082636
  C        16.0489431081        4.6745519454        1.3602089018
  O        16.3480898472        5.7623889592        0.6618189535
  O        15.7549800060        3.5672498008        0.9170592620
  C        14.8634793884        4.5735066154        3.7807990403
  H        15.1563671933        4.3040488592        4.7725591573
  H        14.6379401986        5.7167171004        3.9155779244
  C        14.5706256778        1.6147880392        3.3193708283
  O        14.7230192686        1.5626170273        2.1701178866
  O        14.4949688195        1.5865349019        4.4523247657
  C        13.6976946704        3.8880214600        3.2697002965
  H        13.5001104024        4.3646679772        2.2940444695
  C        12.3511752863        3.3855617207        3.7363829498
  H        12.0681506775        2.6802715789        2.9370090224
  H        12.2497004640        2.8249914138        4.6881110774
  C        11.4446450507        4.6202595146        3.4524216342
  H        11.5605002882        4.6680074006        2.3503493569
  C        12.0436712261        5.8518610400        4.0586195543
  O        12.8179873928        5.7497247821        5.1721165668
  O        11.8728805270        7.0135103128        3.6445306765
  C         9.8898073124        4.6112139689        3.3665763946
  H         9.3919677032        4.5977444392        4.3273186910
  H         9.6287100742        5.6363969111        3.0556458309
  C         9.3109008114        3.6121093244        2.4152509562
  H         9.6406852622        2.6140768106        2.7310984559
  C         9.9720546173        3.6694681828        0.9285225079
  O         9.5474521938        2.7528761482        0.1681455301
  O        10.9072701742        4.5639765336        0.7229201195
  C         7.7442266980        3.5857291845        2.4955982599
  H         7.3083665521        4.5846758908        2.0628280331
  H         7.3447102704        2.7218952746        1.9774992847
  C         7.1355420579        3.7007986232        3.9633008727
  H         7.6937960895        3.0131145355        4.7477411961
  C         7.2470814082        5.2826629712        4.2243954778
  O         6.9239731336        5.8436609484        3.1116576818
  O         7.5891030444        5.8285777269        5.3248595538
  C         5.5844479145        3.4557034608        4.0578881825
  H         5.1324708164        3.7338271997        3.1120923260
  H         5.0770347158        3.8691446730        4.9521814783
  C         5.2455639315        1.7678841435        4.2645269881
  H         6.1747645914        1.4528483122        3.7152663916
  C         5.5513203297        1.6113068247        5.8365005537
  O         5.7097276191        2.7067933842        6.6583956786
  O         5.7167270085        0.3906656212        6.0942112558
  C         3.8504111808        1.5960967290        3.6385162944
  H         3.9687964154        1.6348446468        2.5783148656
  H         3.5616703131        0.4553724663        3.9094848326
  C         2.6968506218        2.6842473811        3.9446532231
  H         3.1178979231        3.6665446559        3.6946964056
  C         1.4486040815        2.6724210402        2.8173539593
  O         1.7598194492        3.0952158269        1.6441854701
  O         0.2906951344        2.5851001748        3.3388411496
  C         2.2539472815        2.6173250521        5.4629535675
  H         2.3683998792        1.5608066791        5.7889538418
  H         2.8295046180        3.2676484466        6.1291195508
  H         1.2231109878        2.8452445789        5.6100556967
 Cu        19.9389168881        3.9539481463        6.9235801935
 Pb        13.3991468059        4.2286909584        6.4776581393
  O        20.7290782429        7.0172655295       10.4100780807
  H        21.1210195765        6.1884569593       10.0932766695
  H        20.6234928405        7.0059233086       11.3699979674
  O        18.1324450201        4.6550124428       10.2760158880
  H        18.8674224643        4.6340015917       10.9582658070
  H        17.8442946080        5.6330418552       10.4155725567
  O        15.1063099961        1.6012702499        7.6959189694
  H        15.1038628065        1.6474278088        8.6808566715
  H        15.0166431312        0.5133772139        7.7180748080
  O        12.2849029839        5.8726799110        8.4690258836
  H        12.3798897490        5.6873885613        9.4064927515
  H        12.4042084218        6.9270243930        8.3497643270
  O        19.0514095844        5.9058963491        7.2722745333
  H        18.1179888667        5.7585191284        7.0967621557
  H        19.2205680146        6.8768493298        7.1009749136
  O        21.3025895230        2.6458084366        6.2582804664
  H        22.2650387604        2.7177981413        6.5708637337
  H        21.2021370588        1.6566566054        6.1161963894
  O        17.4354853590        0.3899130604        4.4907095469
  H        17.3607601925       -0.7109115579        4.3638964898
  H        18.3726719081        0.4234808712        4.8106347919
  O        14.7959710304        5.8554615876        7.6209435912
  H        15.6168213086        5.7814734969        7.0138074992
  H        14.6929758893        6.8750467260        7.5042925283
  O        10.6990870179        1.5667192077        5.8574346472
  H        10.8145168658        0.4641997434        5.8089187618
  H        10.5904194828        1.6318705153        4.9032432747
  O        24.2857028759        4.6868299388        9.1232087002
  H        24.2656366842        4.5767720832        8.1101761166
  H        25.2267972825        4.9101657837        9.4150476523
  O         9.4651660856        4.5708062346        7.3298121881
  H         9.1783400047        4.6448173943        8.2850812447
  H         8.5835947708        4.6411987944        6.7930544906
  O        11.6942266731        8.1182451062        7.0976949994
  H        11.6728541179        9.0037974010        6.6115994387
  H        11.5542630672        7.1162819928        6.7232607747
  O        16.3027516376        5.8881192984        5.8005723998
  H        17.1523546546        5.6666393946        5.3286776327
  H        16.2637148431        6.9378580406        5.6878251009
  O        13.0402115490       -0.8060390423        8.1363013340
  H        12.7942628965       -0.8316964338        9.1015597687
  H        14.0111526915       -0.8139349564        8.1285957804
  O        19.5625511964        2.6626075390        9.0672318985
  H        19.5241034703        1.6788953694        8.9888536869
  H        20.4263460518        2.7638003549        9.4839542807
  O        20.2304287253        8.1152129325        5.5987105760
  H        20.5037590679        8.0377621330        4.6531430593
  H        20.0401056693        9.0709224590        5.7042816375
  O        14.6956862419        7.0481210643        2.7129981995
  H        15.2852340787        7.0136264260        1.9186871434
  H        14.4640139084        8.0315273542        2.9048400671
  O        10.8880604870        1.5958859089        8.6648955866
  H        10.1293510596        1.6154136641        9.2926012619
  H        10.5589517325        1.5690652334        7.7056726325
  O        14.1493406604        2.6864398047       11.1723106091
  H        13.9505359658        1.6582751714       11.3154890398
  H        14.9250553923        2.8833789571       11.8059484295
  O        15.9691074186        3.6356714824        9.0947786240
  H        16.9385188885        3.8317975203        9.1182461018
  H        15.5662269039        4.4439208665        9.5004077224
  O        14.3716441837        5.8652809662       11.1437339128
  H        14.0718670045        4.9413319689       11.1296933615
  H        15.2106922171        5.8029569941       11.6858880090
  O        21.5259426149        4.6709598065        9.8203530517
  H        21.3914420796        4.6040923392        8.8463390921
  H        22.5155205681        4.7480605189        9.8772378450
     166
 i =      325, time =       97.500, E =     -1044.4897024137
  C        27.9430703615        5.6533829055        6.2249991202
  O        27.9271476891        6.9884283954        6.2957517887
  O        28.8612563676        4.7707598942        6.1232245788
  C        26.6041407899        4.8180924151        6.3710728045
  H        26.6350237095        3.9142008444        5.7438539859
  H        26.7236316192        4.4820394684        7.3792417396
  C        25.4424686540        5.8629723958        6.0949848794
  H        24.5206110639        5.7899898781        6.7350700433
  H        25.7887038693        6.9102984126        6.2623249824
  C        25.2005060307        5.8091985753        4.5500953780
  H        26.2213912806        5.6664563071        4.2428875609
  C        25.1609206963        6.9108369751        3.0187708849
  O        25.3062940288        8.0929452477        2.8758752629
  O        25.2804576601        5.8611930052        2.1315930821
  C        24.4605187095        4.5824940897        4.0746871373
  H        24.5492772493        4.4859116722        2.9848742279
  H        24.9224119447        3.7620499856        4.5684910230
  C        23.0144838943        4.6843316115        4.4097061771
  H        22.7404651900        5.7789703559        4.2314553757
  C        23.0659094372        4.3947227334        5.8769496423
  O        22.0708874862        4.6450545256        6.5936235033
  O        24.0834106243        3.7531637344        6.3768619407
  C        21.9031498329        3.8914707117        3.3338980276
  H        22.3305753131        4.0454530845        2.3580830966
  H        21.8165200751        2.7717252758        3.4880722712
  C        20.5411806244        4.7406984469        3.2169969985
  H        20.3886983295        5.2476782170        4.1958560720
  C        20.9400389742        5.9054742366        2.3106662166
  O        21.7189285432        5.8414055089        1.3395100776
  O        20.2776632204        6.9766793638        2.6048094729
  C        19.1119785795        4.5213081586        2.5955096301
  H        19.1992693378        4.2302550324        1.5422481323
  H        18.6175618716        5.5278639902        2.6343829070
  C        18.3004448744        3.4723691555        3.3623211326
  H        18.7348804871        2.5534877888        3.0827658068
  C        18.4088685731        3.5908026947        4.8328910908
  O        18.2601408130        4.7214099657        5.2513834002
  O        18.7418078596        2.6611267246        5.5851497920
  C        16.8682051452        3.4277027611        3.1189767002
  H        16.8069097956        2.7987898240        2.2743515455
  H        16.3625096167        2.8248070589        3.8866369285
  C        16.1771528462        4.6650499927        2.9035487429
  H        16.6117262925        5.6705041344        3.2332871841
  C        16.0507481981        4.6740657214        1.3589513678
  O        16.3465869539        5.7619015597        0.6591242624
  O        15.7581922637        3.5680646640        0.9169078393
  C        14.8633644111        4.5725960409        3.7766768118
  H        15.1571525138        4.3016213461        4.7746762082
  H        14.6391649270        5.7087868190        3.9104007071
  C        14.5728927334        1.6121480582        3.3177284640
  O        14.7248533726        1.5622488031        2.1691130000
  O        14.4947109011        1.5862548933        4.4497765487
  C        13.6957763297        3.8898877373        3.2646597227
  H        13.4949448299        4.3759614231        2.2902130450
  C        12.3514997658        3.3841233139        3.7327006103
  H        12.0661233192        2.6800393290        2.9279987967
  H        12.2527739388        2.8170980389        4.6830008245
  C        11.4433818956        4.6185025789        3.4527137318
  H        11.5518445478        4.6747799531        2.3586108017
  C        12.0450212949        5.8531581380        4.0603560209
  O        12.8188865456        5.7503115652        5.1720686672
  O        11.8748044150        7.0129750285        3.6474217484
  C         9.8885683446        4.6114937641        3.3641178327
  H         9.3858070327        4.5987253071        4.3216291137
  H         9.6283629681        5.6309787712        3.0547111834
  C         9.3123250174        3.6115865708        2.4142135354
  H         9.6411834660        2.6175995709        2.7262285477
  C         9.9721956567        3.6684187614        0.9285917266
  O         9.5467588264        2.7535861423        0.1689528735
  O        10.9072689294        4.5646878723        0.7227519944
  C         7.7448826400        3.5860391665        2.4919570680
  H         7.3053817811        4.5764529693        2.0726871079
  H         7.3468426804        2.7212192736        1.9783009136
  C         7.1352897069        3.6965664699        3.9621678012
  H         7.6863258244        3.0120317712        4.7523745962
  C         7.2450386407        5.2800428011        4.2254569350
  O         6.9232087837        5.8425901346        3.1122131347
  O         7.5876062752        5.8282221192        5.3262315458
  C         5.5820775764        3.4526218224        4.0575568106
  H         5.1310907603        3.7291097417        3.1078248649
  H         5.0723028537        3.8632672566        4.9562406580
  C         5.2443158790        1.7646701572        4.2641615413
  H         6.1701618620        1.4546536965        3.7186554508
  C         5.5522953941        1.6103571380        5.8363526468
  O         5.7109881394        2.7069386826        6.6553970730
  O         5.7193264195        0.3907162741        6.0969087271
  C         3.8513857580        1.5958903842        3.6358404468
  H         3.9723773172        1.6361983232        2.5755991274
  H         3.5548424526        0.4588374891        3.9115798388
  C         2.6980259365        2.6861979084        3.9436500128
  H         3.1198036551        3.6622238630        3.6944953856
  C         1.4478732802        2.6701527244        2.8175295687
  O         1.7586792471        3.0922993821        1.6414516698
  O         0.2916899172        2.5859281016        3.3374953567
  C         2.2518556304        2.6169856166        5.4614142795
  H         2.3735945771        1.5641030383        5.7857312941
  H         2.8336752264        3.2761145179        6.1276244425
  H         1.2188898188        2.8474167829        5.6165618172
 Cu        19.9392582160        3.9535757350        6.9229698124
 Pb        13.3994464280        4.2303353391        6.4788047912
  O        20.7275521036        7.0169802469       10.4095201435
  H        21.1183356037        6.1790701065       10.0958229640
  H        20.6225110571        7.0032143999       11.3781766966
  O        18.1293553262        4.6501036438       10.2846062158
  H        18.8639002074        4.6427561115       10.9619064928
  H        17.8494819219        5.6269957715       10.4136225878
  O        15.1057210221        1.6002703656        7.6960223801
  H        15.1078095488        1.6458115310        8.6783366947
  H        15.0179871859        0.5009699334        7.7038241935
  O        12.2843666375        5.8726817525        8.4692463965
  H        12.3865213137        5.6822690183        9.4011127958
  H        12.4036254044        6.9286272068        8.3516664678
  O        19.0493244842        5.9060239865        7.2766543178
  H        18.1219149414        5.7535207172        7.0877186720
  H        19.2299787652        6.8829563556        7.1119380552
  O        21.3050354495        2.6467086502        6.2564758458
  H        22.2684454711        2.7203629957        6.5734596261
  H        21.2007935947        1.6465395242        6.0988837485
  O        17.4335314524        0.3892003223        4.4881208787
  H        17.3532673496       -0.7005287937        4.3638315140
  H        18.3632669083        0.4260815319        4.8073152196
  O        14.7953489591        5.8546233796        7.6224136626
  H        15.6164685529        5.7795117849        7.0128417485
  H        14.6850840728        6.8781539116        7.5141268200
  O        10.6971331546        1.5671105206        5.8597795045
  H        10.8223436388        0.4644388707        5.8089424049
  H        10.5851137491        1.6396849144        4.9130683280
  O        24.2863679383        4.6878423365        9.1228745889
  H        24.2691562459        4.5799754414        8.1038613803
  H        25.2293079837        4.8967877264        9.4198026831
  O         9.4662419544        4.5717635508        7.3311145601
  H         9.1830528047        4.6458850722        8.2883514908
  H         8.5811984223        4.6368106144        6.7933360219
  O        11.6953122245        8.1180601681        7.1016542619
  H        11.6748057470        8.9986715280        6.6096475964
  H        11.5498401227        7.1170150068        6.7270156753
  O        16.3021286039        5.8872590212        5.7994099902
  H        17.1571127486        5.6764536011        5.3283599125
  H        16.2536218251        6.9386848706        5.6873866440
  O        13.0449637306       -0.8061800171        8.1406746917
  H        12.8106505284       -0.8329177645        9.0986693524
  H        14.0112792322       -0.8168693445        8.1244820057
  O        19.5643536130        2.6614331108        9.0673002789
  H        19.5246304258        1.6769173512        8.9781282957
  H        20.4251487631        2.7554509224        9.4845434467
  O        20.2301594231        8.1152733454        5.5994496513
  H        20.4991371048        8.0361332298        4.6611430677
  H        20.0406053539        9.0730081533        5.7061325345
  O        14.6982990917        7.0475615521        2.7111766864
  H        15.2782470129        7.0158902298        1.9170785818
  H        14.4722075504        8.0248286300        2.8937559534
  O        10.8835411315        1.5957980275        8.6633586075
  H        10.1285448527        1.6113669612        9.2908185293
  H        10.5661307721        1.5711696093        7.7123307636
  O        14.1481352987        2.6841244161       11.1748759700
  H        13.9539669524        1.6563199727       11.3076582768
  H        14.9092345475        2.8852445331       11.8114940111
  O        15.9671468740        3.6368519463        9.0954499698
  H        16.9410553564        3.8345029290        9.1225755807
  H        15.5619440889        4.4544016345        9.5019675219
  O        14.3733072146        5.8630319624       11.1444155072
  H        14.0739033615        4.9290662058       11.1332909214
  H        15.2126520017        5.8045768982       11.6909507889
  O        21.5271608378        4.6758148635        9.8188918470
  H        21.3998032413        4.5996268517        8.8405790355
  H        22.5146366083        4.7442207943        9.8750230638
     166
 i =      326, time =       97.800, E =     -1044.4940836783
  C        27.9432463087        5.6521243475        6.2243118134
  O        27.9314709085        6.9891871752        6.2921110959
  O        28.8591666271        4.7684574543        6.1277780288
  C        26.6053228359        4.8192387245        6.3707545508
  H        26.6374887536        3.9121490351        5.7411017730
  H        26.7222162763        4.4735667709        7.3787935283
  C        25.4416048157        5.8618974518        6.0968565312
  H        24.5221802196        5.7875628590        6.7329464730
  H        25.7867296276        6.9080021448        6.2701407077
  C        25.2006941686        5.8084398043        4.5478021706
  H        26.2212630872        5.6682778604        4.2485158708
  C        25.1625490737        6.9113127295        3.0184981997
  O        25.3096025626        8.0941715899        2.8726622225
  O        25.2792236791        5.8629534572        2.1290495047
  C        24.4592771088        4.5829054422        4.0749890393
  H        24.5465574091        4.4863607519        2.9915726279
  H        24.9189399383        3.7595574317        4.5755127882
  C        23.0143867674        4.6844818434        4.4111237735
  H        22.7412066841        5.7750079826        4.2385136851
  C        23.0641898251        4.3962441781        5.8791065612
  O        22.0701018856        4.6460801719        6.5933704498
  O        24.0827722800        3.7519655995        6.3791380338
  C        21.9044759513        3.8926531293        3.3367576363
  H        22.3313847817        4.0479586364        2.3516011709
  H        21.8181651606        2.7736763640        3.4860919480
  C        20.5396859622        4.7390243902        3.2175632672
  H        20.3896580307        5.2440249931        4.1890084189
  C        20.9407305224        5.9050158542        2.3099253516
  O        21.7212877848        5.8404077216        1.3400449034
  O        20.2792575716        6.9756792722        2.6046703268
  C        19.1157059651        4.5221387327        2.5958915656
  H        19.2121645821        4.2337488024        1.5390982299
  H        18.6206458606        5.5288384489        2.6306658767
  C        18.3022531060        3.4717624453        3.3620296519
  H        18.7337508675        2.5507941608        3.0850638902
  C        18.4139203126        3.5897288824        4.8312391726
  O        18.2595708331        4.7196932085        5.2543731479
  O        18.7432253178        2.6623390305        5.5849167151
  C        16.8719469973        3.4302449942        3.1173692348
  H        16.7959567306        2.7970030778        2.2820744182
  H        16.3604296046        2.8274331820        3.8956607264
  C        16.1788008398        4.6665965006        2.9016788819
  H        16.6078365825        5.6667193466        3.2318963695
  C        16.0535008290        4.6728880074        1.3569997899
  O        16.3448160927        5.7616290944        0.6567432527
  O        15.7611637634        3.5682601553        0.9162933216
  C        14.8630072393        4.5716291791        3.7722523140
  H        15.1580920518        4.2995946498        4.7760224884
  H        14.6403171939        5.7011054447        3.9054487513
  C        14.5746129103        1.6092190040        3.3158825268
  O        14.7261415786        1.5624991820        2.1677749026
  O        14.4942555138        1.5860108063        4.4469561286
  C        13.6938798619        3.8920092914        3.2595600985
  H        13.4901393269        4.3890241562        2.2862934679
  C        12.3514071963        3.3835395048        3.7299868815
  H        12.0654674912        2.6778253789        2.9212846771
  H        12.2544107907        2.8099529255        4.6783352525
  C        11.4420874233        4.6171416769        3.4527221613
  H        11.5426765325        4.6826169125        2.3635374742
  C        12.0457641276        5.8545831444        4.0613663476
  O        12.8194115606        5.7503780566        5.1719922666
  O        11.8769939288        7.0120679247        3.6501497501
  C         9.8877456720        4.6114023674        3.3616630863
  H         9.3780353941        4.6021917691        4.3166816144
  H         9.6278333290        5.6279670433        3.0526789896
  C         9.3127084032        3.6107435611        2.4128327170
  H         9.6425923794        2.6201267542        2.7210165208
  C         9.9720017710        3.6673475888        0.9299700191
  O         9.5457746084        2.7538151915        0.1694197299
  O        10.9066234613        4.5648292138        0.7224967250
  C         7.7454476714        3.5857543116        2.4882575837
  H         7.3028069502        4.5660764119        2.0815128074
  H         7.3488768765        2.7198666047        1.9791026223
  C         7.1344888293        3.6921700561        3.9608700544
  H         7.6792076991        3.0125434406        4.7568766267
  C         7.2431712844        5.2771638908        4.2265885865
  O         6.9226304549        5.8413540684        3.1126512869
  O         7.5858316029        5.8277193050        5.3278534033
  C         5.5801364635        3.4492686527        4.0572709275
  H         5.1301729963        3.7239330101        3.1011703655
  H         5.0674418970        3.8575512327        4.9583100705
  C         5.2432651999        1.7614180713        4.2631349009
  H         6.1669780590        1.4569423643        3.7235564693
  C         5.5531258121        1.6096202370        5.8364013218
  O         5.7117838849        2.7065121183        6.6527272048
  O         5.7225099168        0.3905448571        6.0991305942
  C         3.8523918487        1.5958274418        3.6329085073
  H         3.9781167090        1.6375435613        2.5724959020
  H         3.5477638511        0.4602943275        3.9134630314
  C         2.6994999146        2.6874527438        3.9424054323
  H         3.1230227711        3.6578884024        3.6945566493
  C         1.4476411405        2.6686799334        2.8173787751
  O         1.7574292027        3.0889487498        1.6383947380
  O         0.2929425958        2.5871211152        3.3363737100
  C         2.2496702321        2.6162331927        5.4597788995
  H         2.3779109118        1.5702815613        5.7816600730
  H         2.8411379716        3.2825539255        6.1250248422
  H         1.2129133209        2.8496157890        5.6214140934
 Cu        19.9397040511        3.9531902246        6.9225974902
 Pb        13.3996283101        4.2320109447        6.4798963417
  O        20.7256718811        7.0168949145       10.4096085473
  H        21.1182183866        6.1717316721       10.0976916687
  H        20.6205220151        7.0001999575       11.3867761175
  O        18.1260575165        4.6448501487       10.2925082657
  H        18.8606136872        4.6483085105       10.9672680524
  H        17.8542218922        5.6222910503       10.4107597081
  O        15.1055912975        1.5994018369        7.6957687535
  H        15.1123474748        1.6457099991        8.6738076153
  H        15.0195083199        0.4869448219        7.6890806439
  O        12.2837622448        5.8731229612        8.4694196589
  H        12.3922308548        5.6788466511        9.3971801240
  H        12.4028186794        6.9283533727        8.3523063931
  O        19.0476915490        5.9056622074        7.2814102864
  H        18.1259509489        5.7475582439        7.0762761020
  H        19.2388887849        6.8871099824        7.1201538130
  O        21.3065622161        2.6474366689        6.2542065390
  H        22.2732497744        2.7220748926        6.5759956172
  H        21.1990403113        1.6365670900        6.0819072559
  O        17.4324139750        0.3887128464        4.4861734980
  H        17.3485234384       -0.6917666348        4.3613215946
  H        18.3547198753        0.4279492788        4.8023615371
  O        14.7942976165        5.8532842827        7.6236954876
  H        15.6161147762        5.7766301266        7.0078084900
  H        14.6780122994        6.8833464843        7.5240641782
  O        10.6955367338        1.5673553410        5.8619513206
  H        10.8293756329        0.4658004761        5.8102823946
  H        10.5804308297        1.6496174615        4.9216998833
  O        24.2867495626        4.6886957548        9.1227778405
  H        24.2708041939        4.5837750398        8.0959808498
  H        25.2321937364        4.8815309166        9.4228066511
  O         9.4671815778        4.5726505989        7.3324435348
  H         9.1889977493        4.6474696941        8.2906077290
  H         8.5787181793        4.6327741078        6.7958877302
  O        11.6955361248        8.1178127296        7.1050416607
  H        11.6767613802        8.9973500643        6.6070101716
  H        11.5446373651        7.1172009414        6.7293032803
  O        16.3012603393        5.8865969893        5.7974928700
  H        17.1629343523        5.6893638476        5.3270697152
  H        16.2425854233        6.9398726041        5.6863320399
  O        13.0500943887       -0.8062877854        8.1451129606
  H        12.8271276697       -0.8364914130        9.0956004539
  H        14.0115054920       -0.8196091071        8.1195450106
  O        19.5655946968        2.6601553095        9.0670894748
  H        19.5251168008        1.6707232958        8.9674555984
  H        20.4258607397        2.7473005449        9.4839676697
  O        20.2289980513        8.1153773995        5.6003560051
  H        20.4951786688        8.0372949654        4.6722184459
  H        20.0428307726        9.0739205442        5.7095804153
  O        14.7010659995        7.0469077522        2.7089121649
  H        15.2708364152        7.0157837296        1.9171592867
  H        14.4802478995        8.0187496712        2.8833018585
  O        10.8792828584        1.5959442488        8.6619954748
  H        10.1278978161        1.6080808155        9.2898059253
  H        10.5725351153        1.5732426114        7.7235382690
  O        14.1464191624        2.6809280957       11.1776491335
  H        13.9585444900        1.6568164754       11.2987912868
  H        14.8898225419        2.8868869169       11.8151932355
  O        15.9652002800        3.6379185277        9.0963360477
  H        16.9396127976        3.8388079235        9.1243241853
  H        15.5587949843        4.4634176341        9.5043989376
  O        14.3748030322        5.8608761884       11.1456094785
  H        14.0765254695        4.9176789834       11.1383413943
  H        15.2169741758        5.8053605300       11.7001026428
  O        21.5280131843        4.6803790819        9.8177700417
  H        21.4052955825        4.5968926572        8.8336449635
  H        22.5137241719        4.7416388405        9.8713922819
     166
 i =      327, time =       98.100, E =     -1044.4963934885
  C        27.9427396911        5.6509818739        6.2237304280
  O        27.9357271727        6.9899814683        6.2885170659
  O        28.8578371029        4.7657964715        6.1324868718
  C        26.6070478452        4.8204030646        6.3698341432
  H        26.6402855954        3.9116971325        5.7373397895
  H        26.7203224308        4.4632056120        7.3780838743
  C        25.4403153662        5.8601509592        6.0997846070
  H        24.5249015720        5.7855862712        6.7284865740
  H        25.7842354788        6.9067258163        6.2776408400
  C        25.2007104926        5.8086248647        4.5448177284
  H        26.2219051741        5.6720089476        4.2523866483
  C        25.1641003244        6.9117171977        3.0168681916
  O        25.3131824114        8.0952857978        2.8696690985
  O        25.2786421581        5.8646460335        2.1268275004
  C        24.4579529879        4.5833971053        4.0757814914
  H        24.5437033716        4.4857963336        2.9985421776
  H        24.9174443218        3.7552465395        4.5817809929
  C        23.0136824543        4.6853543063        4.4132282990
  H        22.7417561049        5.7719864897        4.2453286725
  C        23.0626259297        4.3974803330        5.8809795358
  O        22.0694459019        4.6477078937        6.5933039671
  O        24.0822277911        3.7514665751        6.3818140857
  C        21.9051083181        3.8936145822        3.3392364358
  H        22.3339585913        4.0518603590        2.3440013466
  H        21.8186950108        2.7772362488        3.4834944439
  C        20.5373397745        4.7369229782        3.2176586062
  H        20.3900987718        5.2395367953        4.1821699060
  C        20.9416026463        5.9041851112        2.3083319734
  O        21.7225244402        5.8387432632        1.3409046686
  O        20.2805534766        6.9755731629        2.6046173106
  C        19.1191044708        4.5230302882        2.5968425230
  H        19.2243788441        4.2384119181        1.5349484163
  H        18.6243846018        5.5298682805        2.6262492631
  C        18.3040804582        3.4714494809        3.3613681758
  H        18.7344920595        2.5495308660        3.0853645443
  C        18.4193314422        3.5888113464        4.8292024574
  O        18.2587860660        4.7182030215        5.2571422787
  O        18.7450539920        2.6625362499        5.5851531135
  C        16.8762218056        3.4329395245        3.1159857061
  H        16.7831386484        2.7932995551        2.2903391672
  H        16.3554792964        2.8289734935        3.9032220289
  C        16.1794020854        4.6689133305        2.8996730193
  H        16.6023162679        5.6638124570        3.2303162174
  C        16.0565770396        4.6721199763        1.3559993973
  O        16.3429805580        5.7617864845        0.6541409274
  O        15.7637633084        3.5687171740        0.9149590440
  C        14.8622613290        4.5711345174        3.7682003056
  H        15.1565397217        4.2956701456        4.7792964744
  H        14.6383664372        5.6946520100        3.9005038092
  C        14.5772289507        1.6064521111        3.3139464930
  O        14.7271829481        1.5630580064        2.1663725594
  O        14.4943346273        1.5848832575        4.4443745540
  C        13.6922912637        3.8944610220        3.2545835180
  H        13.4866448103        4.4012749093        2.2798166481
  C        12.3513297394        3.3832471250        3.7270622275
  H        12.0632549253        2.6761011889        2.9156416085
  H        12.2544404093        2.8046675503        4.6747973902
  C        11.4407316835        4.6155132972        3.4528992707
  H        11.5358086695        4.6905036739        2.3657855218
  C        12.0471123194        5.8557309194        4.0622147557
  O        12.8202271301        5.7510391351        5.1715968391
  O        11.8789152007        7.0113148538        3.6530569022
  C         9.8870797400        4.6119546170        3.3592262996
  H         9.3703940016        4.6048687708        4.3128338994
  H         9.6244446547        5.6272357528        3.0503199018
  C         9.3130513479        3.6095251221        2.4113880011
  H         9.6443445305        2.6234776235        2.7154583266
  C         9.9719705070        3.6666740381        0.9309041467
  O         9.5449099994        2.7541057991        0.1702960340
  O        10.9063168950        4.5649876327        0.7225517822
  C         7.7450749330        3.5858719427        2.4851471686
  H         7.3002608982        4.5555581222        2.0860215869
  H         7.3529446641        2.7173356120        1.9792901675
  C         7.1336829079        3.6880663916        3.9600264836
  H         7.6721377441        3.0153944289        4.7610747775
  C         7.2411771440        5.2738664528        4.2276432704
  O         6.9216939072        5.8403121283        3.1125801527
  O         7.5847701845        5.8268093781        5.3284633298
  C         5.5784072882        3.4464635040        4.0566739331
  H         5.1294074739        3.7180562351        3.0941499551
  H         5.0623716826        3.8537793852        4.9606495344
  C         5.2424582456        1.7581411845        4.2624728232
  H         6.1634391771        1.4607419910        3.7282785127
  C         5.5543505973        1.6093352433        5.8364089447
  O         5.7124697392        2.7063068204        6.6504652236
  O         5.7257331709        0.3907211067        6.1009842121
  C         3.8531872902        1.5953185439        3.6306071358
  H         3.9836733939        1.6400034992        2.5684326814
  H         3.5409753977        0.4617683584        3.9147022114
  C         2.7003272301        2.6884257380        3.9412484852
  H         3.1265736826        3.6535340620        3.6937623895
  C         1.4466720408        2.6678408451        2.8167489128
  O         1.7558682100        3.0846769755        1.6353248332
  O         0.2944394176        2.5888421137        3.3349745085
  C         2.2482289551        2.6152773851        5.4585909805
  H         2.3833115168        1.5800092090        5.7789526965
  H         2.8484528556        3.2900690565        6.1217887018
  H         1.2062829439        2.8527661353        5.6244392277
 Cu        19.9402370821        3.9524046516        6.9219227116
 Pb        13.3997641081        4.2336878068        6.4809278567
  O        20.7244551951        7.0167932341       10.4100589797
  H        21.1203408156        6.1632914053       10.0967659261
  H        20.6164004253        6.9993353439       11.3965426478
  O        18.1232576822        4.6390834733       10.3001370219
  H        18.8572701657        4.6524318099       10.9740820707
  H        17.8609103771        5.6158102578       10.4051842350
  O        15.1055463737        1.5982913059        7.6957034245
  H        15.1192403722        1.6470085564        8.6692509136
  H        15.0210842554        0.4714458581        7.6762708634
  O        12.2831948964        5.8738404851        8.4692279989
  H        12.3963091389        5.6752549043        9.3972273413
  H        12.4042311065        6.9310392459        8.3533460337
  O        19.0463116854        5.9049846761        7.2856703601
  H        18.1290406298        5.7433984643        7.0644480586
  H        19.2471239992        6.8913298202        7.1271637905
  O        21.3076329792        2.6479470308        6.2517558067
  H        22.2767432718        2.7242127659        6.5776413767
  H        21.1968664477        1.6302936869        6.0671836524
  O        17.4311921771        0.3878523941        4.4835731407
  H        17.3444196512       -0.6828793247        4.3603999375
  H        18.3463024066        0.4287644482        4.7969020225
  O        14.7931922512        5.8513994451        7.6250114412
  H        15.6141420082        5.7769185749        7.0033084421
  H        14.6688133898        6.8895887181        7.5327488547
  O        10.6940518629        1.5679535232        5.8643477117
  H        10.8337345783        0.4672827269        5.8130855868
  H        10.5797586167        1.6562188710        4.9289127221
  O        24.2872907521        4.6899734579        9.1226420944
  H        24.2710964004        4.5849559595        8.0915883061
  H        25.2334281277        4.8633208194        9.4236202713
  O         9.4681934153        4.5735376273        7.3335940080
  H         9.1950857937        4.6489625624        8.2944045117
  H         8.5787483986        4.6279402702        6.7998957650
  O        11.6951229773        8.1176717613        7.1088211907
  H        11.6776563314        8.9932422154        6.6055725825
  H        11.5405831183        7.1153506277        6.7314537721
  O        16.3003945057        5.8862586356        5.7955741265
  H        17.1684622151        5.7019139362        5.3272358082
  H        16.2310277961        6.9388178599        5.6853134484
  O        13.0553797618       -0.8068911572        8.1491966852
  H        12.8436801072       -0.8391487817        9.0930798286
  H        14.0118405243       -0.8226086467        8.1143407228
  O        19.5668392658        2.6591137888        9.0669199616
  H        19.5238251605        1.6662857888        8.9569255022
  H        20.4267986705        2.7393389154        9.4855517417
  O        20.2279879731        8.1142916600        5.6019336160
  H        20.4917033593        8.0390725250        4.6825208822
  H        20.0446716904        9.0763752874        5.7123057470
  O        14.7035023737        7.0458974066        2.7064535492
  H        15.2652816399        7.0160066057        1.9193356026
  H        14.4871877877        8.0117817553        2.8745486386
  O        10.8749373684        1.5954571623        8.6605391001
  H        10.1277709861        1.6070973100        9.2861522714
  H        10.5815039059        1.5719488657        7.7348807318
  O        14.1446965856        2.6777664415       11.1803202960
  H        13.9628959414        1.6588100685       11.2907708164
  H        14.8719379383        2.8857415302       11.8179472882
  O        15.9632584068        3.6390013751        9.0969505838
  H        16.9366703609        3.8405586274        9.1244895088
  H        15.5534325781        4.4750049866        9.5082930460
  O        14.3761222338        5.8583426068       11.1473952685
  H        14.0783984691        4.9074354505       11.1424157038
  H        15.2245717393        5.8060458939       11.7069867452
  O        21.5285492350        4.6844874766        9.8170125024
  H        21.4098167735        4.5948575143        8.8255083037
  H        22.5131433645        4.7389014443        9.8693639580
